positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.936605767734828,
4.013729606865342,
9.536142454155367,
2.058144692265172,
2.006233686865341,
6.510700615844633,
3.933980997734828,
2.008758153134659,
1.1617529258446324,
0.0607694622651718,
0.0012622331346592002,
4.187194764155368,
1.982182315155519,
0.5171133231778224,
2.300560042867656,
2.012568144844481,
2.5246092431778226,
3.0483876471323446,
3.9795575451555187,
1.4903825968221778,
8.397335337132345,
0.015192914844480987,
3.497878516822178,
7.649507732867656,
1.904564074032691,
3.893102389026013,
1.5536758859965298,
2.090186385967309,
1.8856064690260128,
3.7952718040034705,
3.901939304032691,
2.1293853709739876,
9.14421949400347,
0.09281115596730878,
0.1218894509739872,
6.90262357599653
] |
[
3.99475046,
0,
2.4460791821157085e-16,
-2.458473452729371e-16,
4.01499184,
2.458473452729371e-16,
0,
0,
10.69789538
] |
[
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154135>
|
KHO
|
P2_12_12_1
|
H-K-O
| 12
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99475046
_cell_length_b 4.01499184
_cell_length_c 10.69789538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 171.58237258
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.48478767 0.99968562 0.89140360 1
K K1 1 0.51521233 0.49968562 0.60859640 1
K K2 1 0.98478767 0.50031438 0.10859640 1
K K3 1 0.01521233 0.00031438 0.39140360 1
H H4 1 0.49619678 0.12879561 0.21504791 1
H H5 1 0.50380322 0.62879561 0.28495209 1
H H6 1 0.99619678 0.37120439 0.78495209 1
H H7 1 0.00380322 0.87120439 0.71504791 1
O O8 1 0.47676672 0.96964142 0.14523192 1
O O9 1 0.52323328 0.46964142 0.35476808 1
O O10 1 0.97676672 0.53035858 0.85476808 1
O O11 1 0.02323328 0.03035858 0.64523192 1
| 0.000049
| null | null | -0
| 5,254.438207
| 18.422323
|
[
3.4757315609960098,
2.0950178240619466,
2.9783563662028776,
1.3764509681003039,
0.3204280752565919,
0.6557708407943941,
2.1506090291650493,
0.6315467645792507,
1.1592173379368023
] |
[
3.5024117181167966,
0,
0.8301118319794424,
0.8357704403247784,
3.626520116217204,
0.200701725126812,
0,
0,
3.72698827
] |
[
19,
1,
8
] |
[
1,
1,
1
] |
alex<agm003611005>
|
KHO
|
Cm
|
H-K-O
| 3
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59944072
_cell_length_b 3.72698827
_cell_length_c 3.72698827
_cell_angle_alpha 86.91307670
_cell_angle_beta 76.66627935
_cell_angle_gamma 76.66627935
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K1 H1 O1'
_cell_volume 47.33858939
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.85452896 0.57769370 0.57769370 1
H H1 1 0.37191655 0.08835690 0.08835690 1
O O2 1 0.57248047 0.17414677 0.17414677 1
| 0.042212
| null | null | -0.000008
| 5,254.438207
| 20.169769
|
[
4.452057055063205,
3.3725450757943767,
6.575268982224963,
1.8217222625927105,
1.3800003841336248,
2.690512214759673,
2.323575500702674,
1.7601668209124073,
3.4317021836574892
] |
[
3.5856831486014067,
0,
1.4339408261851836,
0.9709087778794817,
3.45173286730023,
1.4339408261851834,
0,
0,
3.86177549
] |
[
19,
1,
8
] |
[
1,
1,
1
] |
alex<agm002154134>
|
KHO
|
R3m
|
H-K-O
| 3
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86177549
_cell_length_b 3.86177549
_cell_length_c 3.86177549
_cell_angle_alpha 68.20316994
_cell_angle_beta 68.20316994
_cell_angle_gamma 68.20316994
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K1 H1 O1'
_cell_volume 47.79650175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.02294146 0.02294146 0.02294146 1
H H1 1 0.60020070 0.60020070 0.60020070 1
O O2 1 0.49006285 0.49006285 0.49006285 1
| 0.043793
| null | null | -0.000004
| 5,254.438207
| 22.177906
|
[
2.3976816076410583,
3.21245081990633,
0.2764417146441491,
1.313672263858868,
1.7600783722379003,
-1.7560078174131466,
0.9267512552673467,
1.2416755868618108,
1.737600436906457
] |
[
3.5037837026549297,
0,
-1.868747151708018,
-0.9966984870028452,
3.359031462280072,
-1.8687471507472488,
0,
0,
4.219060920480385
] |
[
19,
1,
8
] |
[
1,
1,
1
] |
alex<agm001846231>
|
KHO
|
I4mm
|
H-K-O
| 3
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97098428
_cell_length_b 3.97098428
_cell_length_c 4.21906092
_cell_angle_alpha 118.07328275
_cell_angle_beta 118.07328275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K1 H1 O1'
_cell_volume 49.65547681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.95636223 0.95636223 0.91272446 1
H H1 1 0.52398389 0.52398389 0.04796778 1
O O2 1 0.36965286 0.36965286 0.73930573 1
| 0.046222
| null | null | -0.000002
| 5,254.438207
| 15.322829
|
[
0,
0,
0,
3.1849736658378176,
2.252116477014498,
5.516536209999999,
4.828879095814853,
3.4145331541806465,
5.516536209999999,
1.5410682358607832,
1.0896997998483493,
5.516536209999999,
4.006926380826335,
1.0896997998483497,
6.940200073779292,
2.3630209508493,
3.414533154180646,
4.092872346220707,
2.3630209508493,
3.414533154180646,
6.940200073779292,
4.006926380826336,
1.0896997998483493,
4.092872346220707
] |
[
4.777460498756727,
0,
2.7582681049999995,
1.5924868329189075,
4.504232954028995,
2.758268105,
0,
0,
5.516536209999999
] |
[
22,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003269709>
|
TiCuF6
|
Fm-3m
|
Cu-F-Ti
| 8
|
# generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51653621
_cell_length_b 5.51653621
_cell_length_c 5.51653621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuF6
_chemical_formula_sum 'Ti1 Cu1 F6'
_cell_volume 118.70921160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.75807206 0.75807206 0.24192794 1
F F3 1 0.24192794 0.24192794 0.75807206 1
F F4 1 0.24192794 0.75807206 0.75807206 1
F F5 1 0.75807206 0.24192794 0.24192794 1
F F6 1 0.24192794 0.75807206 0.24192794 1
F F7 1 0.75807206 0.24192794 0.75807206 1
| 0.005927
| null | null | 0.008424
| 1,521.236146
| 86.093079
|
[
0.5853449626672135,
1.6335927632342913,
1.6026312877499294,
3.2375911445857852,
4.514794523234292,
2.932682620318209,
1.9481637674208827,
0.041674278496992005,
-0.5976743904091476,
1.874772339832116,
2.922876038496992,
5.132988298477286,
0.33369040669085026,
1.7248343724497954,
4.478703370884785,
3.4892457005621487,
4.606036132449796,
0.056610537183352384,
1.1915384220834144,
4.606036132449796,
0.8958250162275109,
2.631397685169585,
1.7248343724497954,
3.639488891840627,
0.6434059194842014,
4.467573066988771,
1.7615979597922469,
2.00946083965266,
4.837085579235786,
-0.4298474733057304,
3.1795301877687976,
1.5863713069887713,
2.7737159482758913,
1.8134752676003383,
1.955883819235786,
4.965161381373869
] |
[
3.8229361072529993,
0,
-1.396288971931862,
-3.5284545130817207e-16,
5.76240352,
3.5284545130817207e-16,
0,
0,
5.93160288
] |
[
19,
19,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153320>
|
KH3O2
|
Cmc2_1
|
H-K-O
| 12
|
# generated using pymatgen
data_KH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06994636
_cell_length_b 5.76240352
_cell_length_c 5.93160288
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06421279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH3O2
_chemical_formula_sum 'K2 H6 O4'
_cell_volume 130.66906216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.15311398 0.28349156 0.30622796 1
K K1 1 0.84688602 0.78349156 0.69377204 1
H H2 1 0.50959883 0.00723210 0.01919765 1
H H3 1 0.49040117 0.50723210 0.98080235 1
H H4 1 0.08728642 0.29932551 0.77560493 1
H H5 1 0.91271358 0.79932551 0.22439507 1
H H6 1 0.31168149 0.79932551 0.22439507 1
H H7 1 0.68831851 0.29932551 0.77560493 1
O O8 1 0.16830151 0.77529681 0.33660303 1
O O9 1 0.52563286 0.83942153 0.05126572 1
O O10 1 0.83169849 0.27529681 0.66339697 1
O O11 1 0.47436714 0.33942153 0.94873428 1
| 0.000768
| null | null | 0
| 4,184.518918
| 23.829878
|
[
-2.1114439862263223e-16,
3.448249711992702,
2.943804931439899,
2.00752388,
0.5247161459596652,
2.3989202336524444,
2.00752388,
2.0726486126754744,
-0.17327601558412303,
2.00752388,
2.154693254492507,
1.476484212311989,
2.00752388,
1.4148930755141693,
2.815987386182567,
2.00752388,
2.7244204117749873,
0.6076627419342204
] |
[
4.01504776,
0,
2.458507693853875e-16,
-2.3895592156645464e-16,
3.9024463499651505,
-1.1221582198718114,
0,
0,
4.41970825
] |
[
19,
1,
1,
1,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153321>
|
KH3O2
|
Pm
|
H-K-O
| 6
|
# generated using pymatgen
data_KH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01504776
_cell_length_b 4.06058205
_cell_length_c 4.41970825
_cell_angle_alpha 106.04272186
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH3O2
_chemical_formula_sum 'K1 H3 O2'
_cell_volume 69.25023629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.88361233 0.89041121 1
H H1 1 0.50000000 0.13445826 0.57691674 1
H H2 1 0.50000000 0.53111521 0.09564416 1
H H3 1 0.50000000 0.55213911 0.47425566 1
O O4 1 0.50000000 0.36256567 0.72919823 1
O O5 1 0.50000000 0.69813142 0.31474400 1
| 0.031698
| null | null | -0
| 4,184.518918
| 17.420956
|
[
-1.2308600446828273e-16,
2.010147,
2.010147,
0,
0,
0,
1.7868049999999998,
2.010147,
2.3249625566580705e-16,
1.786805,
0,
2.010147
] |
[
3.57361,
0,
2.1882050239504865e-16,
-2.4617200893656545e-16,
4.020294,
2.4617200893656545e-16,
0,
0,
4.020294
] |
[
31,
29,
78,
78
] |
[
1,
1,
1
] |
mp-644280
|
GaCuPt2
|
P4/mmm
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57361000
_cell_length_b 4.02029400
_cell_length_c 4.02029400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.75941451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
| 0.000751
| 0
| 186.774129
| -0
| 7,218.292746
| 192.902954
|
[
2.5002285562733357,
1.7679285666571278,
4.330522889999999,
0,
0,
0,
1.250114278136668,
0.8839642833285644,
2.165261445,
3.750342834410004,
2.6518928499856917,
6.495784335
] |
[
3.7503428344100045,
0,
2.1652614449999996,
1.2501142781366674,
3.5358571333142557,
2.1652614449999996,
0,
0,
4.33052289
] |
[
31,
29,
78,
78
] |
[
1,
1,
1
] |
mp-862791
|
GaCuPt2
|
Fm-3m
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33052289
_cell_length_b 4.33052289
_cell_length_c 4.33052289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.42566302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| 0.049551
| 0
| null | null | 7,218.292746
| 184.860748
|
[
1.44332086,
1.44332086,
1.767558271341605e-16,
1.44332086,
1.44332086,
3.482351015,
0,
0,
5.257057523247273,
0,
0,
1.7076445067527273
] |
[
2.88664172,
0,
1.767558271341605e-16,
-1.767558271341605e-16,
2.88664172,
1.767558271341605e-16,
0,
0,
6.96470203
] |
[
31,
29,
78,
78
] |
[
1,
1,
1
] |
alex<agm001118653>
|
GaCuPt2
|
P4/mmm
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88664172
_cell_length_b 2.88664172
_cell_length_c 6.96470203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 58.03477535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.00000000 0.00000000 0.75481442 1
Pt Pt3 1 0.00000000 0.00000000 0.24518558 1
| 0.062589
| null | null | 0.000018
| 7,218.292746
| 188.494263
|
[
1.3683943343828773,
1.7476463826763922,
-1.763337519658942,
0,
0,
0,
2.484398620061041,
0.8738231913381963,
0.5153329153410579,
0.2523900487047147,
2.621469574014588,
0.5153329128139531
] |
[
3.6004029057392035,
0,
-1.7633375171318373,
-0.8636142369734489,
3.4952927653527843,
-1.7633375221860468,
0,
0,
4.557340867472894
] |
[
31,
29,
78,
78
] |
[
1,
1,
1
] |
alex<agm002335043>
|
GaCuPt2
|
I4/mmm
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00902236
_cell_length_b 4.00902236
_cell_length_c 4.55734087
_cell_angle_alpha 116.09381819
_cell_angle_beta 116.09381819
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuPt2
_chemical_formula_sum 'Ga1 Cu1 Pt2'
_cell_volume 57.35168406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.75000000 0.50000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
| 0
| null | null | -0.000008
| 7,218.292746
| 197.220444
|
[
0,
0,
5.4669209707077355,
0,
0,
1.816050529292265,
1.9604780449999997,
1.974156755,
5.499397925517686,
1.9604780449999997,
1.974156755,
1.7835735744823153,
-1.2088223755129378e-16,
1.974156755,
1.2088223755129378e-16,
-1.2088223755129378e-16,
1.974156755,
3.64148575,
1.960478045,
0,
1.2004465813039554e-16,
1.960478045,
0,
3.64148575
] |
[
3.92095609,
0,
2.4008931626079107e-16,
-2.4176447510258756e-16,
3.94831351,
2.4176447510258756e-16,
0,
0,
7.2829715
] |
[
31,
31,
29,
29,
29,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003329408>
|
Ga2(CuPt)3
|
Pmmm
|
Cu-Ga-Pt
| 8
|
# generated using pymatgen
data_Ga2(CuPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92095609
_cell_length_b 3.94831351
_cell_length_c 7.28297150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2(CuPt)3
_chemical_formula_sum 'Ga2 Cu3 Pt3'
_cell_volume 112.74887547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.75064429 1
Ga Ga1 1 0.00000000 0.00000000 0.24935571 1
Cu Cu2 1 0.50000000 0.50000000 0.75510359 1
Cu Cu3 1 0.50000000 0.50000000 0.24489641 1
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1
Pt Pt5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
| 0.008016
| null | null | -0.000246
| 6,420.262723
| 170.063782
|
[
-9.25793031733892e-17,
1.5119347592766588,
1.5119347592766588,
2.0692388349999997,
5.555189069276659,
2.531319550723342,
2.069238835,
2.5313195507233415,
5.555189069276659,
-4.0257654171463484e-16,
6.5745738607233415,
6.5745738607233415,
2.069238835,
0,
1.2670433579770741e-16,
-2.4757792244401203e-16,
4.04325431,
4.04325431,
-2.425520212965803e-16,
3.9611751153957933,
6.681014390331074,
-4.090941444088178e-16,
6.681014390331074,
3.9611751153957937,
-4.2756182836041143e-16,
6.982614557243714,
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2.069238835,
2.939360247243714,
2.9393602472437146,
2.069238835,
2.637760080331074,
0.0820791946042071,
2.0692388349999997,
8.004429425395793,
5.448748539668927,
-2.526038235914438e-16,
4.125333504604207,
1.4054942296689263,
-8.606170047920627e-17,
1.405494229668926,
4.125333504604207,
-6.759401652761265e-17,
1.1038940627562857,
6.982614557243714,
2.0692388349999997,
5.147148372756286,
5.147148372756286,
2.0692388349999997,
5.448748539668926,
8.004429425395793,
2.069238835,
0.0820791946042068,
2.6377600803310743
] |
[
4.13847767,
0,
2.5340867159541483e-16,
-4.951558448880241e-16,
8.08650862,
4.951558448880241e-16,
0,
0,
8.08650862
] |
[
31,
31,
31,
31,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003487649>
|
Ga2CuPt6
|
P4_2/mnm
|
Cu-Ga-Pt
| 18
|
# generated using pymatgen
data_Ga2CuPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13847767
_cell_length_b 8.08650862
_cell_length_c 8.08650862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuPt6
_chemical_formula_sum 'Ga4 Cu2 Pt12'
_cell_volume 270.62176609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.18697003 0.18697003 1
Ga Ga1 1 0.50000000 0.68697003 0.31302997 1
Ga Ga2 1 0.50000000 0.31302997 0.68697003 1
Ga Ga3 1 0.00000000 0.81302997 0.81302997 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.00000000 0.48984986 0.82619270 1
Pt Pt7 1 1.00000000 0.82619270 0.48984986 1
Pt Pt8 1 0.00000000 0.86348941 0.13651059 1
Pt Pt9 1 0.50000000 0.36348941 0.36348941 1
Pt Pt10 1 0.50000000 0.32619270 0.01015014 1
Pt Pt11 1 0.50000000 0.98984986 0.67380730 1
Pt Pt12 1 0.00000000 0.51015014 0.17380730 1
Pt Pt13 1 0.00000000 0.17380730 0.51015014 1
Pt Pt14 1 0.00000000 0.13651059 0.86348941 1
Pt Pt15 1 0.50000000 0.63651059 0.63651059 1
Pt Pt16 1 0.50000000 0.67380730 0.98984986 1
Pt Pt17 1 0.50000000 0.01015014 0.32619270 1
| 0.057968
| null | null | 0.000001
| 8,017.389785
| 205.897858
|
[
1.355802291905007,
1.7021140644724335,
-1.6516880992668932,
0,
0,
0,
0.28736026820943567,
2.5531710967086507,
0.6076566654223383,
2.4242443156005784,
0.8510570322362168,
0.6076566657331057
] |
[
3.49268633929615,
0,
-1.6516880989561262,
-0.7810817554861359,
3.404228128944867,
-1.6516880995776606,
0,
0,
4.518689529689231
] |
[
31,
29,
29,
78
] |
[
1,
1,
1
] |
alex<agm003636635>
|
GaCu2Pt
|
I-4m2
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86353872
_cell_length_b 3.86353872
_cell_length_c 4.51868953
_cell_angle_alpha 115.30942315
_cell_angle_beta 115.30942315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu2Pt
_chemical_formula_sum 'Ga1 Cu2 Pt1'
_cell_volume 53.72677164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Pt Pt3 1 0.25000000 0.75000000 0.50000000 1
| 0.017269
| null | null | 0.000009
| 5,354.379827
| 155.78714
|
[
1.8667682899999998,
1.86676829,
1.9346229000000001,
-1.143065905549139e-16,
1.86676829,
1.143065905549139e-16,
1.86676829,
0,
1.143065905549139e-16,
0,
0,
1.9346229
] |
[
3.73353658,
0,
2.286131811098278e-16,
-2.286131811098278e-16,
3.73353658,
2.286131811098278e-16,
0,
0,
3.8692458
] |
[
31,
29,
29,
78
] |
[
1,
1,
1
] |
alex<agm001203050>
|
GaCu2Pt
|
P4/mmm
|
Cu-Ga-Pt
| 4
|
# generated using pymatgen
data_GaCu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73353658
_cell_length_b 3.73353658
_cell_length_c 3.86924580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu2Pt
_chemical_formula_sum 'Ga1 Cu2 Pt1'
_cell_volume 53.93456004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.50000000 1
| 0.010855
| null | null | 0.000028
| 5,354.379827
| 162.033127
|
[
0,
0,
0,
3.060181544348401,
3.700620818228318,
4.27283448860522,
2.607301361264504,
1.729805820824788,
2.175919066298665,
3.9146259144307547,
1.5971854076610257,
5.904817886709142,
1.2181869962116805,
0.2083769283406761,
4.066289645206173,
4.4690393650979745,
4.487509948022743,
5.296479569286325,
1.1984435405149303,
0.942916691030363,
1.15227398561756,
4.449295909401225,
5.22204971071243,
2.3824639096977123,
1.7528569911821503,
3.8332412313920803,
0.5439356681947436,
1.6310258398712514,
2.9630668429283586,
3.2968792687723716,
4.036457065741653,
2.4673597961247475,
3.1518742861315134
] |
[
4.8664912157044355,
0,
0.7387011216948127,
0.8009916899084694,
5.430426639053106,
0.21659850320907229,
0,
0,
5.49345393
] |
[
22,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003513911>
|
TiCu2F8
|
C2/m
|
Cu-F-Ti
| 11
|
# generated using pymatgen
data_TiCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92223690
_cell_length_b 5.49345393
_cell_length_c 5.49345393
_cell_angle_alpha 87.74032913
_cell_angle_beta 81.36876922
_cell_angle_gamma 81.36876922
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu2F8
_chemical_formula_sum 'Ti1 Cu2 F8'
_cell_volume 145.17618550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.51666330 0.68146042 0.68146042 1
Cu Cu2 1 0.48333670 0.31853958 0.31853958 1
F F3 1 0.75599437 0.29411785 0.96162789 1
F F4 1 0.24400563 0.03837211 0.70588215 1
F F5 1 0.78231489 0.82636416 0.82636416 1
F F6 1 0.21768511 0.17363584 0.17363584 1
F F7 1 0.75599437 0.96162789 0.29411785 1
F F8 1 0.24400563 0.70588215 0.03837211 1
F F9 1 0.24534544 0.54564163 0.54564163 1
F F10 1 0.75465456 0.45435837 0.45435837 1
| 0.073039
| null | null | 0.013784
| 1,514.640634
| 29.742556
|
[
0,
0,
0,
0.9432586538289298,
2.912699334034331,
3.969460010955995,
2.8075543992645278,
2.982615766722169,
6.682061551439149,
1.2483393440347814,
2.018735992375353,
1.141516070878255,
1.2693133751650463,
4.845743855856335,
7.503221667388646,
2.481499677928411,
1.049571244900164,
3.148299895006498,
2.502473709058676,
3.8765791083811454,
2.201147191917624,
1.539280728093907,
0.9549057488409914,
5.563032288947632,
2.211532324999551,
4.940409351915508,
5.088489273447512
] |
[
2.7564255464084173,
0,
0.23807220004300356,
0.9943875066850403,
5.895315100756498,
3.104591062752876,
0,
0,
7.308858299599265
] |
[
31,
29,
29,
29,
29,
29,
29,
78,
78
] |
[
1,
1,
1
] |
alex<agm003497057>
|
Ga(Cu3Pt)2
|
C2/m
|
Cu-Ga-Pt
| 9
|
# generated using pymatgen
data_Ga(Cu3Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76668758
_cell_length_b 6.73661876
_cell_length_c 7.30885830
_cell_angle_alpha 62.55783532
_cell_angle_beta 85.06361964
_cell_angle_gamma 79.23868932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(Cu3Pt)2
_chemical_formula_sum 'Ga1 Cu6 Pt2'
_cell_volume 118.76892649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.83603350 0.17803480 0.32789503 1
Cu Cu2 1 0.16396650 0.82196520 0.67210497 1
Cu Cu3 1 0.67064930 0.65756945 1.00000000 1
Cu Cu4 1 0.83603350 0.50592983 0.67210497 1
Cu Cu5 1 0.16396650 0.49407017 0.32789503 1
Cu Cu6 1 0.32935070 0.34243055 0.00000000 1
Pt Pt7 1 0.50000000 0.16197705 0.67604590 1
Pt Pt8 1 0.50000000 0.83802295 0.32395410 1
| 0.089728
| null | null | -0.000095
| 5,058.349293
| 142.044159
|
[
0.7721162263858862,
3.704281457954369,
1.5480734686694237,
-1.4236440744603882,
4.4857156421491995,
4.729944274825779,
2.130283733433597,
1.4075642169121274,
0.5673055631081397,
-0.16545341833583668,
2.1016511873663872,
3.6700890235331673,
2.4926340844654793,
2.118636673256949,
3.06530097468105,
1.8086160120923882,
5.23826161487675,
-0.5903556202314943,
4.17204197939449,
0.6415718073904947,
4.494305716524972,
1.239542054117755,
4.3866286254017,
4.033794481352393,
-0.8539919627684629,
5.223591377914538,
0.03530884169033175,
4.784529481095901,
1.5014809984961162,
0.006026891982203802,
3.4198243131073114,
3.6537647057807923,
1.1381985552325304,
3.0246909116247305,
2.9428729212938514,
-1.5739187047229939,
0.3688885863141701,
2.96285893758192,
-0.9562619607473235,
1.5077616679856582,
0.6929270677232556,
5.194447240812375
] |
[
5.371328109886482,
0,
-1.1671206330250332,
-2.021198948795104,
5.298294952512231,
-2.54339296940891,
0,
0,
7.1380217
] |
[
31,
31,
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003457906>
|
Ga(CuPt2)2
|
P1
|
Cu-Ga-Pt
| 14
|
# generated using pymatgen
data_Ga(CuPt2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49666592
_cell_length_b 6.21498370
_cell_length_c 7.13802170
_cell_angle_alpha 114.15682933
_cell_angle_beta 102.25907587
_cell_angle_gamma 103.35030959
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(CuPt2)2
_chemical_formula_sum 'Ga2 Cu4 Pt8'
_cell_volume 203.14010727
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.40683221 0.69914595 0.53251430 1
Ga Ga1 1 0.05353821 0.84663381 0.97306405 1
Cu Cu2 1 0.49657044 0.26566362 0.25532987 1
Cu Cu3 1 0.11845983 0.39666557 0.67486799 1
Cu Cu4 1 0.61453214 0.39987141 0.67239418 1
Cu Cu5 1 0.70874713 0.98866931 0.38545867 1
Pt Pt6 1 0.82229001 0.12109024 0.80722610 1
Pt Pt7 1 0.54231608 0.82793213 0.94879223 1
Pt Pt8 1 0.21199766 0.98590045 0.39090214 1
Pt Pt9 1 0.99739131 0.28338947 0.26490164 1
Pt Pt10 1 0.89617802 0.68961142 0.55170738 1
Pt Pt11 1 0.77212581 0.55543773 0.10366201 1
Pt Pt12 1 0.27910472 0.55920989 0.11092393 1
Pt Pt13 1 0.32991844 0.13078303 0.82825953 1
| 0.067792
| null | null | -0.000043
| 7,597.770764
| 196.084946
|
[
2.831577419429166,
2.048793372245126,
2.586310902482988,
0.5075098031461652,
3.905405450759657,
1.7715629771172479,
1.932098017822557,
0,
6.744368863423849,
1.2750427090186442,
3.2044090492809985,
4.450787832095339,
2.125361781811908,
5.53585871904409,
0.12112612914113684,
2.882594163149286,
4.679738706927465,
2.7643949004192625,
3.5526985174518733,
1.5955152799727945,
5.103526269473927,
0.4564930594260451,
1.2744601160773181,
1.5934789791809734,
1.2137254407634235,
0.418340103960693,
4.236747750459099,
2.0640445135566874,
2.749789773723785,
-0.0929139524951035,
-0.21361129487654154,
4.358683543031989,
-0.7456523898736914
] |
[
3.864196035645114,
0,
-1.1069983951911408,
-0.525108813069783,
5.954198823004783,
-1.8329957862280424,
0,
0,
7.297868061019419
] |
[
31,
31,
29,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003526824>
|
Ga2CuPt8
|
C2/m
|
Cu-Ga-Pt
| 11
|
# generated using pymatgen
data_Ga2CuPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01963387
_cell_length_b 6.25204738
_cell_length_c 7.29786806
_cell_angle_alpha 107.04863109
_cell_angle_beta 105.98572286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuPt8
_chemical_formula_sum 'Ga2 Cu1 Pt8'
_cell_volume 167.91074557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.22046831 0.65590780 0.44093662 1
Ga Ga1 1 0.77953169 0.34409220 0.55906338 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Pt Pt3 1 0.59690351 0.46182364 0.19380702 1
Pt Pt4 1 0.32364284 0.07025968 0.64728569 1
Pt Pt5 1 0.14722064 0.21404393 0.29444128 1
Pt Pt6 1 0.04419725 0.73203527 0.08839451 1
Pt Pt7 1 0.85277936 0.78595607 0.70555872 1
Pt Pt8 1 0.67635716 0.92974032 0.35271431 1
Pt Pt9 1 0.40309649 0.53817636 0.80619298 1
Pt Pt10 1 0.95580275 0.26796473 0.91160549 1
| 0.077062
| null | null | -0.00013
| 8,256.891109
| 206.40451
|
[
1.452594012373493,
3.0918220167004025,
1.4034852423192758,
1.4894894917796258,
3.1791800807651436,
4.7537754993825985,
3.6237775028646344,
1.3673896741300557,
4.721160392780014,
3.6606729822707673,
1.4547477381947973,
8.071450649843337,
3.819646293147049,
3.975554920282012,
7.9281663648319745,
1.2936207014972114,
0.5710148346131876,
1.5467695273306379,
1.1181373308241016,
0.6378553205508284,
4.898775277844907,
3.995129663820159,
3.9087144343443714,
4.576160614317707
] |
[
4.310636882134677,
0,
1.5146580898487667,
0.8026301125095834,
4.5465697548951995,
1.4776239923138457,
0,
0,
6.48265381
] |
[
31,
31,
31,
31,
29,
29,
78,
78
] |
[
1,
1,
1
] |
alex<agm003631644>
|
Ga2CuPt
|
P-1
|
Cu-Ga-Pt
| 8
|
# generated using pymatgen
data_Ga2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56900202
_cell_length_b 4.84756478
_cell_length_c 6.48265381
_cell_angle_alpha 72.25279783
_cell_angle_beta 70.63970445
_cell_angle_gamma 75.09242994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuPt
_chemical_formula_sum 'Ga4 Cu2 Pt2'
_cell_volume 127.05101193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.21035830 0.68003400 0.01234522 1
Ga Ga1 1 0.21533986 0.69924806 0.52361018 1
Ga Ga2 1 0.78466014 0.30075194 0.47638982 1
Ga Ga3 1 0.78964170 0.31996600 0.98765478 1
Cu Cu4 1 0.72328534 0.87440755 0.85467942 1
Cu Cu5 1 0.27671466 0.12559245 0.14532058 1
Pt Pt6 1 0.23326793 0.14029375 0.66919395 1
Pt Pt7 1 0.76673207 0.85970625 0.33080605 1
| 0.097176
| null | null | -0.000052
| 5,364.630875
| 124.182838
|
[
-2.392948805343034e-16,
3.90798197,
3.9079819700000002,
0,
0,
0,
3.0336086349999998,
5.349873107961463,
1.4418911379614643,
3.033608635,
2.466090832038536,
6.374072802038536,
3.0336086349999998,
6.374072802038536,
5.349873107961464,
3.033608635,
1.4418911379614638,
2.466090832038536,
3.0336086349999998,
3.90798197,
3.9079819700000002,
3.033608635,
0,
1.857549552359261e-16,
4.90511818819693,
0.8432640368480423,
4.751246006848042,
4.90511818819693,
6.972699903151957,
3.0647179331519583,
4.90511818819693,
3.0647179331519574,
0.8432640368480427,
4.90511818819693,
4.751246006848042,
6.972699903151958,
1.1620990818030703,
6.972699903151957,
3.064717933151958,
1.1620990818030708,
0.8432640368480423,
4.751246006848042,
1.1620990818030705,
4.751246006848042,
6.972699903151958,
1.1620990818030705,
3.0647179331519574,
0.8432640368480425,
0,
0,
3.90798197,
-2.392948805343034e-16,
3.90798197,
2.392948805343034e-16
] |
[
6.06721727,
0,
3.715099104718522e-16,
-4.785897610686068e-16,
7.81596394,
4.785897610686068e-16,
0,
0,
7.81596394
] |
[
37,
37,
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46
] |
[
1,
1,
1
] |
mp-643022
|
Rb3H5Pd
|
P4/mbm
|
H-Pd-Rb
| 18
|
# generated using pymatgen
data_Rb3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06721727
_cell_length_b 7.81596394
_cell_length_c 7.81596394
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3H5Pd
_chemical_formula_sum 'Rb6 H10 Pd2'
_cell_volume 370.64200927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.50000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Rb Rb2 1 0.50000000 0.68448027 0.18448027 1
Rb Rb3 1 0.50000000 0.31551973 0.81551973 1
Rb Rb4 1 0.50000000 0.81551973 0.68448027 1
Rb Rb5 1 0.50000000 0.18448027 0.31551973 1
H H6 1 0.50000000 0.50000000 0.50000000 1
H H7 1 0.50000000 0.00000000 0.00000000 1
H H8 1 0.80846259 0.10788996 0.60788996 1
H H9 1 0.80846259 0.89211004 0.39211004 1
H H10 1 0.80846259 0.39211004 0.10788996 1
H H11 1 0.80846259 0.60788996 0.89211004 1
H H12 1 0.19153741 0.89211004 0.39211004 1
H H13 1 0.19153741 0.10788996 0.60788996 1
H H14 1 0.19153741 0.60788996 0.89211004 1
H H15 1 0.19153741 0.39211004 0.10788996 1
Pd Pd16 1 0.00000000 0.00000000 0.50000000 1
Pd Pd17 1 0.00000000 0.50000000 0.00000000 1
| 0.027629
| 2.6057
| null | null | 6,586.62148
| 12.768697
|
[
1.3576165374999998,
4.530207243707933,
0.9779834233245622,
4.0728496125,
1.9241239817599562,
4.2162751511325345,
4.0728496125,
6.428936142914788,
-1.381357192314692,
4.0728496125,
4.686441043524858,
3.4824068515636664,
1.3576165374999998,
4.404023777383791,
3.8333355843821098,
4.0728496125,
2.050307448084099,
1.360922990074987,
1.3576165375,
1.7678901819430317,
1.7118517228934307,
1.3576165375,
0.02539508255310145,
6.575615766771789,
-3.2957796389728945e-16,
5.382416613945416,
4.331612783981286,
2.7152330749999996,
5.382416613945416,
4.331612783981286,
-6.563583989801377e-17,
1.0719146115224734,
0.8626457904758106,
2.715233075,
1.0719146115224734,
0.8626457904758108
] |
[
5.43046615,
0,
3.3252014942377754e-16,
-3.952138037953032e-16,
6.4543312254678895,
-1.4129128555429036,
0,
0,
6.60717143
] |
[
37,
37,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003411348>
|
RbH3Pd2
|
Cmcm
|
H-Pd-Rb
| 12
|
# generated using pymatgen
data_RbH3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43046615
_cell_length_b 6.60717143
_cell_length_c 6.60717143
_cell_angle_alpha 102.34779507
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3Pd2
_chemical_formula_sum 'Rb2 H6 Pd4'
_cell_volume 231.58153828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.70188639 0.29811361 1
Rb Rb1 1 0.75000000 0.29811361 0.70188639 1
H H2 1 0.75000000 0.99606542 0.00393458 1
H H3 1 0.75000000 0.72609243 0.68233619 1
H H4 1 0.25000000 0.68233619 0.72609243 1
H H5 1 0.75000000 0.31766381 0.27390757 1
H H6 1 0.25000000 0.27390757 0.31766381 1
H H7 1 0.25000000 0.00393458 0.99606542 1
Pd Pd8 1 0.00000000 0.83392321 0.83392321 1
Pd Pd9 1 0.50000000 0.83392321 0.83392321 1
Pd Pd10 1 1.00000000 0.16607679 0.16607679 1
Pd Pd11 1 0.50000000 0.16607679 0.16607679 1
| 0.052015
| null | null | -0
| 7,426.982466
| 31.921822
|
[
2.3694088823862844,
2.62709508597251,
0.24971299717885723,
1.3550591704010602,
1.5024292827742716,
4.224814051919182,
3.231865252540625,
3.5833483138308715,
2.938686195830271,
0.49260280024672,
0.5461760549159103,
1.5358408532677699,
0,
0,
0
] |
[
4.151550416468033,
0,
-1.3315607245961611,
-0.4270823636806878,
4.1295243687467815,
-1.3315607257359188,
0,
0,
7.137648499430121
] |
[
37,
37,
1,
1,
46
] |
[
1,
1,
1
] |
alex<agm002215727>
|
Rb2H2Pd
|
I4/mmm
|
H-Pd-Rb
| 5
|
# generated using pymatgen
data_Rb2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35986523
_cell_length_b 4.35986523
_cell_length_c 7.13764850
_cell_angle_alpha 107.78302934
_cell_angle_beta 107.78302934
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H2Pd
_chemical_formula_sum 'Rb2 H2 Pd1'
_cell_volume 122.36733637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.63617377 0.63617377 0.27234754 1
Rb Rb1 1 0.36382623 0.36382623 0.72765246 1
H H2 1 0.86773875 0.86773875 0.73547750 1
H H3 1 0.13226125 0.13226125 0.26452250 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | 0
| 6,767.39031
| 14.102049
|
[
3.371968346155827,
8.118664963630428,
6.511381089462595,
7.380444536155826,
8.118664963630428,
6.380456060537407,
-0.014533168632569104,
0.284684383473003,
2.214102039462594,
3.9939430213674307,
0.284684383473003,
2.083177010537406,
1.5665759094277205,
4.973687857065304,
3.213559419306031,
5.575052099427721,
4.973687857065304,
1.0837196306939707,
1.7908592680955373,
3.4296614900381273,
7.510838469306031,
5.799335458095537,
3.4296614900381273,
5.3809986806939705,
-0.2913108140915375,
6.573013052705548,
0.18552874895633745,
3.7171653759084626,
6.573013052705548,
4.1117503010436645,
3.648745991614795,
1.8303362943978827,
4.482807798956338,
7.657222181614794,
1.8303362943978827,
8.409029351043664,
3.0672766255805155,
6.192954855817595,
0.22354351077960963,
7.075752815580516,
6.192954855817595,
4.073735539220392,
0.2901585519427418,
2.2103944912858364,
4.520822560779609,
4.298634741942741,
2.2103944912858364,
8.371014589220392,
5.389846781979766,
6.397032967817286,
4.0875757858567265,
1.976064585543492,
2.0063163792861447,
4.506982314143275,
1.3813705919797659,
6.397032967817286,
0.20970326414327453,
5.984540775543491,
2.0063163792861447,
8.384854835856727
] |
[
8.01695238,
0,
4.908967535541877e-16,
-0.651041012476742,
8.40334934710343,
5.160986749208887e-16,
0,
0,
8.5945581
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003397675>
|
Rb2H2Pd
|
P2_1/c
|
H-Pd-Rb
| 20
|
# generated using pymatgen
data_Rb2H2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01695238
_cell_length_b 8.42853099
_cell_length_c 8.59455810
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.43008341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2H2Pd
_chemical_formula_sum 'Rb8 H8 Pd4'
_cell_volume 579.00894639
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.49906168 0.96612251 0.75761674 1
Rb Rb1 1 0.99906168 0.96612251 0.74238326 1
Rb Rb2 1 0.00093832 0.03387749 0.25761674 1
Rb Rb3 1 0.50093832 0.03387749 0.24238326 1
Rb Rb4 1 0.24347249 0.59186970 0.37390630 1
Rb Rb5 1 0.74347249 0.59186970 0.12609370 1
Rb Rb6 1 0.25652751 0.40813030 0.87390630 1
Rb Rb7 1 0.75652751 0.40813030 0.62609370 1
H H8 1 0.02718324 0.78218967 0.02158677 1
H H9 1 0.52718324 0.78218967 0.47841323 1
H H10 1 0.47281676 0.21781033 0.52158677 1
H H11 1 0.97281676 0.21781033 0.97841323 1
H H12 1 0.44244613 0.73696268 0.02600989 1
H H13 1 0.94244613 0.73696268 0.47399011 1
H H14 1 0.05755387 0.26303732 0.52600989 1
H H15 1 0.55755387 0.26303732 0.97399011 1
Pd Pd16 1 0.73412566 0.76124801 0.47560046 1
Pd Pd17 1 0.26587434 0.23875199 0.52439954 1
Pd Pd18 1 0.23412566 0.76124801 0.02439954 1
Pd Pd19 1 0.76587434 0.23875199 0.97560046 1
| 0.009057
| null | null | -0.000003
| 6,767.39031
| 10.257125
|
[
2.319147735,
2.319147735,
2.3191477350000005,
0,
0,
0,
-1.4200684252087922e-16,
2.319147735,
1.4200684252087922e-16,
0,
0,
2.319147735,
2.319147735,
0,
1.4200684252087922e-16
] |
[
4.63829547,
0,
2.8401368504175843e-16,
-2.8401368504175843e-16,
4.63829547,
2.8401368504175843e-16,
0,
0,
4.63829547
] |
[
55,
20,
1,
1,
1
] |
[
1,
1,
1
] |
mp-644203
|
CsCaH3
|
Pm-3m
|
Ca-Cs-H
| 5
|
# generated using pymatgen
data_CsCaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63829547
_cell_length_b 4.63829547
_cell_length_c 4.63829547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaH3
_chemical_formula_sum 'Cs1 Ca1 H3'
_cell_volume 99.78729057
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.00000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.50000000 1
H H4 1 0.50000000 0.00000000 0.00000000 1
| 0.012135
| 3.1408
| null | null | 4,957.408943
| 29.555025
|
[
3.135588783490231,
0.7415374716667475,
5.05927569935837,
-6.167067419204814e-16,
3.0731429567402406,
3.767132985,
2.2571490198283772,
5.404748441813732,
-1.2359616919629166,
3.064711642433001,
2.3137273529969375,
1.2638080700258707,
-1.3478484333118026,
3.8325585604835424,
-0.046595701166487036,
0,
0,
0,
1.227507913966759,
2.3985116794018535,
-1.0131546007644225,
3.0050402634635236,
3.747774234078627,
4.013923657955913,
5.301885669448849,
1.549430430444008,
3.0146984028003954,
1.2627065887832118,
0.6071047998356393,
2.794556253083428,
-2.5064576304430695,
4.609828633102633,
2.817097585769348,
1.0448280667763101,
4.596855483036472,
1.4849602888768028,
-0.49981931256856404,
5.539181113644842,
-2.253688568505791,
5.383510465452594,
1.5364572803778476,
-0.7773402667060046
] |
[
7.109601012439809,
0,
-2.493739593745164,
-3.554800506219905,
6.1462859134804795,
-2.520263188127419,
0,
0,
7.53426597
] |
[
57,
57,
57,
57,
57,
70,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-676443
|
La5YbS8
|
I-4
|
La-S-Yb
| 14
|
# generated using pymatgen
data_La5YbS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53426597
_cell_length_b 7.53426597
_cell_length_c 7.53426597
_cell_angle_alpha 109.32865707
_cell_angle_beta 109.54254941
_cell_angle_gamma 109.54254941
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5YbS8
_chemical_formula_sum 'La5 Yb1 S8'
_cell_volume 329.22964582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.37644317 0.61928820 0.49864014 1
La La1 1 0.50000000 0.25000000 0.75000000 1
La La2 1 0.62355683 0.12219697 0.24284503 1
La La3 1 0.87935194 0.75715497 0.38071180 1
La La4 1 0.12064806 0.50135986 0.87780303 1
Yb Yb5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.75001858 0.02246382 0.63222625 1
S S7 1 0.24998142 0.88220767 0.27244524 1
S S8 1 0.90122412 0.38031004 0.12821789 1
S S9 1 0.25209216 0.87178211 0.77300623 1
S S10 1 0.60976243 0.72755476 0.97753618 1
S S11 1 0.09877588 0.22699377 0.47908592 1
S S12 1 0.74790784 0.52091408 0.61968996 1
S S13 1 0.39023757 0.36777375 0.11779233 1
| 0.017109
| 0
| null | null | 2,620.773897
| 60.884003
|
[
0,
0,
0,
1.994986232742117,
2.3806413614060906,
-0.14078118153943123,
0.9970473266718374,
1.18978871442727,
2.551841523415317
] |
[
3.626551738573705,
0,
-1.41730188590231,
-0.6343398632800628,
3.57064286234367,
-1.41730188590231,
0,
0,
5.245495190193065
] |
[
12,
48,
48
] |
[
1,
1,
1
] |
alex<agm002160316>
|
MgCd2
|
I4/mmm
|
Cd-Mg
| 3
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89366436
_cell_length_b 3.89366436
_cell_length_c 5.24549519
_cell_angle_alpha 111.34618127
_cell_angle_beta 111.34618127
_cell_angle_gamma 91.10255724
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg1 Cd2'
_cell_volume 67.92455220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.33327374 0.33327374 0.66654748 1
Cd Cd2 1 0.66672626 0.66672626 0.33345252 1
| 0.062376
| null | null | -0
| 1,221.951454
| 42.748123
|
[
4.2142439179476865,
2.564717171287477,
7.350056169712212,
1.750351228943971,
4.821821922033597,
5.591764814530683,
4.450455848544051,
3.112562002760914,
3.9794384599924215,
4.309602739818318,
5.822720128795883,
8.39567426661128,
1.5141392983476054,
4.273977090560161,
8.962382524250474,
1.6549924070733395,
1.5638189645251914,
4.546146717631616,
4.575467041115335,
6.710921908611368,
4.8171318533846765,
1.3891281057763223,
0.6756171847097054,
8.124689130858217,
3.0340178736049057,
2.678233504073635,
5.252074408445415,
5.557552852939578,
4.323104962069839,
8.30448816129717,
2.930577273286751,
4.7083055892474395,
7.68974657579748,
0.40704229395207914,
3.0634341312512356,
4.637332822945725,
0.9788242286047091,
1.0826745810644431,
6.3505605595052765,
1.9830555659099536,
2.376234853243203,
8.61123501853058,
4.985770918286948,
6.303864512256632,
6.591260424737618,
3.9815395809817034,
5.010304240077871,
4.330585965712316,
4.876361032236711,
1.1241721576907209,
9.45060354320125,
3.2156916414923233,
0.14357954689597505,
7.608618023910167,
1.0882341146549466,
6.262366935630354,
3.491217441041645,
2.748903505399334,
7.2429595464251,
5.333202960332728
] |
[
5.321069588042502,
0,
0.7588435875462463,
0.6435255588491547,
7.386539093321074,
3.835263346696648,
0,
0,
8.34771405
] |
[
20,
20,
32,
32,
32,
32,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-1043294
|
CaGe2WO6
|
C2/c
|
Ca-Ge-O-W
| 20
|
# generated using pymatgen
data_CaGe2WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37490699
_cell_length_b 8.34771405
_cell_length_c 8.34771405
_cell_angle_alpha 62.64910271
_cell_angle_beta 81.88371339
_cell_angle_gamma 81.88371339
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2WO6
_chemical_formula_sum 'Ca2 Ge4 W2 O12'
_cell_volume 328.10096162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.34721500 0.65278500 1
Ca Ca1 1 0.25000000 0.65278500 0.34721500 1
Ge Ge2 1 0.78542200 0.42138300 0.21171200 1
Ge Ge3 1 0.71457800 0.78828800 0.57861700 1
Ge Ge4 1 0.21457800 0.57861700 0.78828800 1
Ge Ge5 1 0.28542200 0.21171200 0.42138300 1
W W6 1 0.75000000 0.90853400 0.09146600 1
W W7 1 0.25000000 0.09146600 0.90853400 1
O O8 1 0.52633900 0.36258300 0.41473200 1
O O9 1 0.97366100 0.58526800 0.63741700 1
O O10 1 0.47366100 0.63741700 0.58526800 1
O O11 1 0.02633900 0.41473200 0.36258300 1
O O12 1 0.16622600 0.14657400 0.67830200 1
O O13 1 0.33377400 0.32169800 0.85342600 1
O O14 1 0.83377400 0.85342600 0.32169800 1
O O15 1 0.66622600 0.67830200 0.14657400 1
O O16 1 0.89801900 0.15219200 0.98056200 1
O O17 1 0.60198100 0.01943800 0.84780800 1
O O18 1 0.10198100 0.84780800 0.01943800 1
O O19 1 0.39801900 0.98056200 0.15219200 1
| 0.099316
| 2.147
| null | 0.000003
| 2,525.093165
| 82.034424
|
[
0.641921900575772,
0.37835855237880345,
7.232055670304493,
4.8912126401313,
2.8829552820009052,
4.945792873402534,
1.0309401567233003,
0.6076518419719524,
5.034679927900416,
4.502194383983772,
2.653661992407756,
7.14316861580661,
2.5205005882891727,
1.4856214642305139,
7.478835906788431,
3.0126339524178998,
1.775692370149195,
4.699012636918596,
1.5398331087191022,
0.9076011044292775,
2.160190079352255,
3.99330143198797,
2.3537127299504306,
10.01765846435477
] |
[
3.7277013118327886,
0,
0.6599435118535131,
1.8054332288742834,
3.261313834379708,
0.6599435118535131,
0,
0,
10.85796152
] |
[
65,
65,
1,
1,
1,
1,
35,
35
] |
[
1,
1,
1
] |
mp-642807
|
TbH2Br
|
R-3m
|
Br-H-Tb
| 8
|
# generated using pymatgen
data_TbH2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78566804
_cell_length_b 3.78566804
_cell_length_c 10.85796152
_cell_angle_alpha 79.96051379
_cell_angle_beta 79.96051379
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH2Br
_chemical_formula_sum 'Tb2 H4 Br2'
_cell_volume 132.00245178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.88398585 0.88398585 0.34804244 1
Tb Tb1 1 0.11601415 0.11601415 0.65195756 1
H H2 1 0.81367882 0.81367882 0.55896353 1
H H3 1 0.18632118 0.18632118 0.44103647 1
H H4 1 0.54447148 0.54447148 0.36658555 1
H H5 1 0.45552852 0.45552852 0.63341445 1
Br Br6 1 0.72170691 0.72170691 0.83487926 1
Br Br7 1 0.27829309 0.27829309 0.16512074 1
| 0.049484
| 1.6956
| null | null | 4,371.347931
| 40.744392
|
[
4.934613104957396,
2.917119705804233,
5.046208176408138,
0.6837060701916007,
0.4041760535046262,
6.757740578684028,
4.523949593397575,
2.674354042813869,
7.2148191117655225,
1.0943695817514223,
0.64694171649499,
4.589129643326644,
2.2110288897159873,
1.3070601092947587,
9.060552520169722,
3.4072902854330094,
2.0142356500141005,
2.743396234922445
] |
[
3.790859378643281,
0,
0.7178639225460839,
1.827459796505716,
3.321295759308859,
0.7178639225460839,
0,
0,
10.36822091
] |
[
65,
65,
1,
1,
35,
35
] |
[
1,
1,
1
] |
alex<agm002216286>
|
TbHBr
|
R-3m
|
Br-H-Tb
| 6
|
# generated using pymatgen
data_TbHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85823061
_cell_length_b 3.85823061
_cell_length_c 10.36822091
_cell_angle_alpha 79.27703782
_cell_angle_beta 79.27703782
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHBr
_chemical_formula_sum 'Tb2 H2 Br2'
_cell_volume 130.54176145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.12169228 0.12169228 0.63492316 1
Tb Tb1 1 0.87830772 0.87830772 0.36507684 1
H H2 1 0.19478594 0.19478594 0.41564219 1
H H3 1 0.80521406 0.80521406 0.58435781 1
Br Br4 1 0.60646079 0.60646079 0.18061764 1
Br Br5 1 0.39353921 0.39353921 0.81938236 1
| 0
| null | null | -0
| 4,371.347931
| 31.263447
|
[
1.2467336339024415,
4.437760235803152,
3.725464851982227,
3.9244611302544774,
4.1153157706959025,
10.210194982080742,
2.5659405289940977,
5.877307931074593,
7.070903896399625,
2.605254235162821,
2.6757680754244624,
6.864755937663341,
2.8939216517195936,
4.35947880636899,
5.351080210160966,
2.2772731124373258,
4.193597200130064,
8.584579623902002,
4.794180825763675,
7.085409817263968,
5.649675164513034,
0.37701393839324376,
1.4676661892350862,
8.285984669549933,
1.7100897257045415,
2.740331653905601,
1.295779890237712,
3.4611050384523776,
5.8127443525934535,
12.639879943825255,
1.0744676052284157,
1.650033336291978,
4.628770228442774,
4.096727158928504,
6.903042670207077,
9.306889605620194
] |
[
3.7770394769938695,
0,
0.7203050706520038,
1.3941552871630496,
8.553076006499055,
2.9524347834109643,
0,
0,
10.26291998
] |
[
65,
65,
65,
65,
1,
1,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm003428371>
|
Tb2HBr3
|
C2/m
|
Br-H-Tb
| 12
|
# generated using pymatgen
data_Tb2HBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84510944
_cell_length_b 9.15508871
_cell_length_c 10.26291998
_cell_angle_alpha 71.18635584
_cell_angle_beta 79.20298220
_cell_angle_gamma 77.87773679
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2HBr3
_chemical_formula_sum 'Tb4 H2 Br6'
_cell_volume 331.54676764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.13856797 0.51884962 0.20401445 1
Tb Tb1 1 0.86143203 0.48115038 0.79598555 1
Tb Tb2 1 0.42571349 0.68715722 0.46141580 1
Tb Tb3 1 0.57428651 0.31284278 0.53858420 1
H H4 1 0.57805184 0.50969719 0.33419912 1
H H5 1 0.42194816 0.49030281 0.66580088 1
Br Br6 1 0.96352072 0.82840487 0.24455369 1
Br Br7 1 0.03647928 0.17159513 0.75544631 1
Br Br8 1 0.33449860 0.32039136 0.01061143 1
Br Br9 1 0.66550140 0.67960864 0.98938857 1
Br Br10 1 0.21326529 0.19291695 0.38055246 1
Br Br11 1 0.78673471 0.80708305 0.61944754 1
| 0.087081
| null | null | 0.006014
| 4,733.727651
| 12.425448
|
[
0.6668040303368133,
6.089597869530665,
3.621303394611514,
3.08432074176162,
0.603219919332253,
6.133984238315035,
1.1778034642182293,
3.9500031430626428,
6.396457375907797,
2.573321307880204,
2.7428146458002747,
3.3588302570187523,
0.7750504380549563,
3.8585569649835385,
4.209171769148101,
2.976074334043477,
2.8342608238793794,
5.546115863778449,
0.3464912901291226,
1.5818104731153784,
1.8817372428622228,
3.404633481969311,
5.111007315747539,
7.873550390064326,
1.535701883543263,
1.7914771791252204,
8.340145078245433,
2.2154228885551706,
4.901340609737697,
1.4151425546811152
] |
[
3.781482798090622,
0,
-0.696298478534543,
-0.03035802599218928,
6.692817788862918,
-0.1648694584469912,
0,
0,
10.616455569908084
] |
[
65,
65,
65,
65,
1,
1,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm002153755>
|
Tb2HBr2
|
C2/m
|
Br-H-Tb
| 10
|
# generated using pymatgen
data_Tb2HBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84505445
_cell_length_b 6.69491699
_cell_length_c 10.61645557
_cell_angle_alpha 91.41111222
_cell_angle_beta 100.43321881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2HBr2
_chemical_formula_sum 'Tb4 H2 Br4'
_cell_volume 268.68948907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.81636147 0.09012944 0.63272295 1
Tb Tb1 1 0.18363853 0.90987056 0.36727705 1
Tb Tb2 1 0.68379591 0.40981463 0.36759182 1
Tb Tb3 1 0.31620409 0.59018537 0.63240818 1
H H4 1 0.79041224 0.42347796 0.58082448 1
H H5 1 0.20958776 0.57652204 0.41917552 1
Br Br6 1 0.90647420 0.76365553 0.81294839 1
Br Br7 1 0.09352580 0.23634447 0.18705161 1
Br Br8 1 0.59174007 0.73232841 0.18348015 1
Br Br9 1 0.40825993 0.26767159 0.81651985 1
| 0.014196
| null | null | 0.003504
| 4,371.347931
| 14.732774
|
[
3.881219458331357,
2.1768157622041406,
2.1565257412931444,
1.7472650213908774,
0.3161014405385542,
1.9492891522854534,
2.6157496003760357,
3.8667361022050937,
7.857523129395379,
2.1582577372507745,
2.165223799847218,
9.918544133951894,
0.4444414789484466,
1.6390147568684503,
7.818566633050402,
5.429321292549189,
5.40303716588392,
5.003053735241477,
3.2495214047506775,
3.290813890478827,
5.002353315435691,
4.1799719472155665,
6.528923592082544,
10.631427600965718,
3.7603291451465157,
4.8234789153637045,
2.701141933724094,
2.0326807831082547,
4.739952846136513,
10.484273850361562,
4.775255339981882,
5.728967531624969,
7.949649679131548,
1.1071686584348013,
1.0548561636080909,
4.832951676237228,
1.7452200409181993,
6.883426419644875,
11.779297067985006,
2.8808810346202853,
1.3633961244397188,
6.6630942313206365,
1.4948151645205177,
2.7705730208593073,
3.086586887094433,
4.341818462097485,
3.9258888137160706,
9.90230211126798,
3.034058139093471,
5.723846278937475,
5.973024728455175
] |
[
4.155176159764885,
0,
0.9223386259925468,
1.7373960434419162,
6.933447988158887,
1.9937494397217046,
0,
0,
9.82079518
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] |
mp-675818
|
Li11TiAs5
|
Cm
|
As-Li-Ti
| 17
|
# generated using pymatgen
data_Li11TiAs5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25631266
_cell_length_b 7.42066593
_cell_length_c 9.82079518
_cell_angle_alpha 74.41454696
_cell_angle_beta 77.48477797
_cell_angle_gamma 73.33425734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11TiAs5
_chemical_formula_sum 'Li11 Ti1 As5'
_cell_volume 282.93414131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.80279364 0.31395862 0.08045411 1
Li Li1 1 0.40144044 0.04559080 0.15152831 1
Li Li2 1 0.39632876 0.55769310 0.64964938 1
Li Li3 1 0.38883839 0.31228673 0.91003649 1
Li Li4 1 0.00811859 0.23639245 0.74737036 1
Li Li5 1 0.98080520 0.77927132 0.25911827 1
Li Li6 1 0.58358615 0.47462877 0.35819894 1
Li Li7 1 0.61223454 0.94165610 0.83387481 1
Li Li8 1 0.61409021 0.69568257 0.07613702 1
Li Li9 1 0.20334511 0.68363574 0.90967404 1
Li Li10 1 0.80373974 0.82627973 0.56624078 1
Ti Ti11 1 0.20284119 0.15214020 0.44217743 1
As As12 1 0.00489955 0.99278547 0.99741542 1
As As13 1 0.61110255 0.19664042 0.58115447 1
As As14 1 0.19266570 0.39959527 0.21507332 1
As As15 1 0.80816359 0.56622460 0.81744823 1
As As16 1 0.38500565 0.82554110 0.40444760 1
| 0.012326
| 0
| null | null | 3,800.309928
| 35.965775
|
[
-1.6474009974470153e-16,
2.69041,
2.69041,
0,
0,
0,
1.8631664999999997,
3.4308377361,
0.7404277361000003,
1.8631664999999997,
4.6403922639,
3.4308377361000004,
1.8631665,
0.7404277361,
1.9499822639000002,
1.8631664999999997,
1.9499822639000002,
4.6403922639,
1.8631664999999997,
3.5564368365399996,
4.51479316346,
1.8631664999999997,
4.51479316346,
1.8243831634600003,
1.8631664999999997,
1.8243831634599998,
0.8660268365400002,
1.8631665,
0.86602683654,
3.5564368365399996
] |
[
3.726333,
0,
2.281720890503577e-16,
-3.2948019948940307e-16,
5.38082,
3.2948019948940307e-16,
0,
0,
5.38082
] |
[
62,
62,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] |
mp-6916
|
Sm(BC)2
|
P4/mbm
|
B-C-Sm
| 10
|
# generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72633300
_cell_length_b 5.38082000
_cell_length_c 5.38082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BC)2
_chemical_formula_sum 'Sm2 B4 C4'
_cell_volume 107.88935357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.50000000 0.63760500 0.13760500 1
B B3 1 0.50000000 0.86239500 0.63760500 1
B B4 1 0.50000000 0.13760500 0.36239500 1
B B5 1 0.50000000 0.36239500 0.86239500 1
C C6 1 0.50000000 0.66094700 0.83905300 1
C C7 1 0.50000000 0.83905300 0.33905300 1
C C8 1 0.50000000 0.33905300 0.16094700 1
C C9 1 0.50000000 0.16094700 0.66094700 1
| 0
| 0
| null | 0.000004
| 2,660.008449
| 160.692841
|
[
2.3468383140519093,
3.2731801374088088,
1.3106410616485162,
-0.7650690595188298,
1.0910600458029363,
1.310641062026757,
-0.3184391906601166,
3.7641196255545544,
2.011639142408337,
-0.06494344108993157,
1.58199949030628,
3.976147850728838,
1.6467126956230111,
2.7822406929054657,
-1.3548657270535645,
1.9002084451931958,
0.6001205576571905,
0.6096429812669365,
3.323635253277974,
0.7030482383373167,
1.3548657788750806,
0.29789579206837097,
2.8851682863007873,
3.1031107554198036,
-1.741865998744895,
3.661191944874428,
1.266416344800193,
1.2838734624647081,
1.4790718969109573,
-0.4818286317445301
] |
[
4.642045492608399,
0,
-2.6212821244317546,
-3.0602762380753195,
4.364240183211745,
-0.08844938189297229,
0,
0,
5.33101363
] |
[
62,
62,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] |
alex<agm002199319>
|
Sm(BC)2
|
I4/mcm
|
B-C-Sm
| 10
|
# generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33101363
_cell_length_b 5.33101363
_cell_length_c 5.33101363
_cell_angle_alpha 90.95066514
_cell_angle_beta 119.45265946
_cell_angle_gamma 119.45265946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(BC)2
_chemical_formula_sum 'Sm2 B4 C4'
_cell_volume 108.00101324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.25000000 0.25000000 1
Sm Sm1 1 0.00000000 0.75000000 0.75000000 1
B B2 1 0.50000000 0.63750860 0.86249140 1
B B3 1 0.22498279 0.86249140 0.36249140 1
B B4 1 0.77501721 0.13750860 0.63750860 1
B B5 1 0.50000000 0.36249140 0.13750860 1
C C6 1 0.82218585 0.66109292 0.16109292 1
C C7 1 0.50000000 0.83890708 0.66109292 1
C C8 1 0.17781415 0.33890708 0.83890708 1
C C9 1 0.50000000 0.16109292 0.33890708 1
| 0.022053
| null | null | -0
| 2,660.008449
| 161.003311
|
[
1.2326633841930164,
1.885987925,
4.875880588689422,
2.1406014220402256,
1.885987925,
1.369309250133978,
0.7308688914995983,
0,
2.8909996311733654,
0,
0,
0,
2.642395914733644,
0,
3.3541902076500345,
0.3541843377598268,
0,
1.4009993497014614,
3.0190804684734154,
0,
4.844190489121938
] |
[
3.373264806233242,
0,
-0.8527895611766003,
-2.3096690755818086e-16,
3.77197585,
2.3096690755818086e-16,
0,
0,
7.0979794
] |
[
62,
62,
5,
5,
5,
6,
6
] |
[
1,
1,
1
] |
alex<agm002137300>
|
Sm2B3C2
|
Cmmm
|
B-C-Sm
| 7
|
# generated using pymatgen
data_Sm2B3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47939154
_cell_length_b 3.77197585
_cell_length_c 7.09797940
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.18758544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2B3C2
_chemical_formula_sum 'Sm2 B3 C2'
_cell_volume 90.31379120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.36542147 0.50000000 0.73084295 1
Sm Sm1 1 0.63457853 0.50000000 0.26915705 1
B B2 1 0.21666514 0.00000000 0.43333028 1
B B3 1 0.00000000 0.00000000 0.00000000 1
B B4 1 0.78333486 1.00000000 0.56666972 1
C C5 1 0.10499749 1.00000000 0.20999499 1
C C6 1 0.89500251 0.00000000 0.79000501 1
| 0.021851
| null | null | 0.000001
| 2,825.254833
| 106.139084
|
[
1.9177898364068828,
1.5841860912661025,
2.4309331831219736,
4.281044255586407,
3.536347224835199,
5.426523981802322,
0,
0,
0,
1.9352904901638965,
3.9695392740493864,
3.9287285824621474,
2.828459105449697,
1.1509940420519158,
5.060882473260378,
4.53450154237634,
2.5602666580506512,
2.796574691663918,
4.263543601829392,
1.1509940420519158,
3.928728582462148,
1.6643325496169488,
2.5602666580506512,
5.060882473260378,
3.370374986543592,
3.9695392740493864,
2.7965746916639174,
0.49225719214361247,
2.560266658050651,
5.985545571231074,
2.607159853853032,
3.752180859264133e-17,
5.985545571231074,
0,
0,
2.68078752
] |
[
5.214319707706064,
0,
1.2479410624621479,
0.9845143842872249,
5.120533316101302,
1.2479410624621476,
0,
0,
5.36157504
] |
[
62,
62,
62,
5,
5,
5,
5,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] |
alex<agm002136848>
|
SmB2C
|
R-3m
|
B-C-Sm
| 12
|
# generated using pymatgen
data_SmB2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36157504
_cell_length_b 5.36157504
_cell_length_c 5.36157504
_cell_angle_alpha 76.54059122
_cell_angle_beta 76.54059122
_cell_angle_gamma 76.54059122
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB2C
_chemical_formula_sum 'Sm3 B6 C3'
_cell_volume 143.15457794
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.69062088 0.69062088 0.69062088 1
Sm Sm1 1 0.30937912 0.30937912 0.30937912 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
B B3 1 0.22478011 0.77521989 0.50000000 1
B B4 1 0.77521989 0.50000000 0.22478011 1
B B5 1 0.50000000 0.22478011 0.77521989 1
B B6 1 0.77521989 0.22478011 0.50000000 1
B B7 1 0.50000000 0.77521989 0.22478011 1
B B8 1 0.22478011 0.50000000 0.77521989 1
C C9 1 0.50000000 0.00000000 0.00000000 1
C C10 1 0.00000000 0.50000000 0.00000000 1
C C11 1 0.00000000 0.00000000 0.50000000 1
| 0.046698
| null | null | -0.000057
| 2,801.009768
| 154.346771
|
[
4.865755095,
7.01011942858744,
6.181853072816812,
1.621918365,
1.03466369141256,
2.869604637183187,
4.865755095,
5.05705525141256,
1.6561242178168132,
1.6219183649999998,
2.98772786858744,
7.3953334921831875,
4.865755095,
1.3267187625747792,
0.34471055609674567,
1.6219183649999995,
6.71806435742522,
8.706747153903255,
4.865755095,
2.695672797425221,
4.870439411096745,
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0.3958381299676244,
5.938232767022134,
8.42004177836612,
3.6396748599676245,
2.1065503529778664,
0.6314159316338811,
6.091835330032375,
1.9158412070221336,
5.15714478663388,
2.8479986000323745,
6.128941912977866,
3.8943129233661193,
2.8479986000323745,
5.938232767022134,
8.42004177836612,
6.091835330032375,
2.1065503529778664,
0.6314159316338812,
0.3958381299676244,
6.128941912977866,
3.8943129233661193,
3.6396748599676245,
1.9158412070221336,
5.15714478663388,
1.6219183649999998,
4.252793183182825,
2.757693771775404,
4.865755095,
3.791989936817174,
6.293763938224597,
4.865755095,
0.2304016231828256,
1.7680350832245966,
1.6219183649999995,
7.814381496817175,
7.283422626775404
] |
[
6.48767346,
0,
3.972554268351117e-16,
-4.926008948871328e-16,
8.04478312,
4.926008948871328e-16,
0,
0,
9.05145771
] |
[
55,
55,
55,
55,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6368
|
CsSO2F
|
Pnma
|
Cs-F-O-S
| 20
|
# generated using pymatgen
data_CsSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48767346
_cell_length_b 8.04478312
_cell_length_c 9.05145771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSO2F
_chemical_formula_sum 'Cs4 S4 O8 F4'
_cell_volume 472.41301044
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.87138700 0.68296768 1
Cs Cs1 1 0.25000000 0.12861300 0.31703232 1
Cs Cs2 1 0.75000000 0.62861300 0.18296768 1
Cs Cs3 1 0.25000000 0.37138700 0.81703232 1
S S4 1 0.75000000 0.16491666 0.03808343 1
S S5 1 0.25000000 0.83508334 0.96191657 1
S S6 1 0.75000000 0.33508334 0.53808343 1
S S7 1 0.25000000 0.66491666 0.46191657 1
O O8 1 0.06101388 0.73814703 0.93024152 1
O O9 1 0.56101388 0.26185297 0.06975848 1
O O10 1 0.93898612 0.23814703 0.56975848 1
O O11 1 0.43898612 0.76185297 0.43024152 1
O O12 1 0.43898612 0.73814703 0.93024152 1
O O13 1 0.93898612 0.26185297 0.06975848 1
O O14 1 0.06101388 0.76185297 0.43024152 1
O O15 1 0.56101388 0.23814703 0.56975848 1
F F16 1 0.25000000 0.52863988 0.30466847 1
F F17 1 0.75000000 0.47136012 0.69533153 1
F F18 1 0.75000000 0.02863988 0.19533153 1
F F19 1 0.25000000 0.97136012 0.80466847 1
| 0.010958
| 4.4107
| null | null | 4,046.877834
| 14.741806
|
[
0,
0,
0,
0,
0,
5.084919505,
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2.970692572940234,
2.542459752500002,
2.572695235,
1.4853462864701172,
7.627379257500001,
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2.5424597525000023,
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2.970692572940234,
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1.4701631141085112,
3.2178500962618073,
0.0203587057804853,
6.5550826191085125,
1.9275403737381935,
0.02035870578048508,
8.69967589589149
] |
[
5.145390470000001,
0,
1.4575704925686112e-15,
-2.572695235000002,
4.456038859410352,
3.150642984724398e-16,
0,
0,
10.16983901
] |
[
20,
20,
32,
32,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005074478>
|
CaGeWO6
|
P-31c
|
Ca-Ge-O-W
| 18
|
# generated using pymatgen
data_CaGeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14539047
_cell_length_b 5.14539047
_cell_length_c 10.16983901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeWO6
_chemical_formula_sum 'Ca2 Ge2 W2 O12'
_cell_volume 233.17467779
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.66666667 0.33333333 0.75000000 1
Ge Ge3 1 0.33333333 0.66666667 0.25000000 1
W W4 1 0.33333333 0.66666667 0.75000000 1
W W5 1 0.66666667 0.33333333 0.25000000 1
O O6 1 0.37689938 0.37233059 0.85543890 1
O O7 1 0.62766941 0.00456879 0.85543890 1
O O8 1 0.00456879 0.62766941 0.35543890 1
O O9 1 0.37233059 0.99543121 0.14456110 1
O O10 1 0.62766941 0.62310062 0.64456110 1
O O11 1 0.37689938 0.00456879 0.64456110 1
O O12 1 0.00456879 0.37689938 0.14456110 1
O O13 1 0.99543121 0.37233059 0.64456110 1
O O14 1 0.62310062 0.99543121 0.35543890 1
O O15 1 0.99543121 0.62310062 0.85543890 1
O O16 1 0.37233059 0.37689938 0.35543890 1
O O17 1 0.62310062 0.62766941 0.14456110 1
| 0.029859
| null | null | -0.000088
| 2,640.763166
| 134.538162
|
[
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3.193029689091409,
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2.437245885436065,
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[
4.8764064500457796,
0,
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6.32441971,
3.872590177157966e-16,
0,
0,
7.69504282
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[
55,
55,
16,
16,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] |
alex<agm002169652>
|
CsSO2F
|
P2_1/m
|
Cs-F-O-S
| 10
|
# generated using pymatgen
data_CsSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10171926
_cell_length_b 6.32441971
_cell_length_c 7.69504282
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.09164041
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSO2F
_chemical_formula_sum 'Cs2 S2 O4 F2'
_cell_volume 237.31851451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.34520846 0.75000000 0.21912263 1
Cs Cs1 1 0.65479154 0.25000000 0.78087737 1
S S2 1 0.09810576 0.75000000 0.68337652 1
S S3 1 0.90189424 0.25000000 0.31662348 1
O O4 1 0.16087405 0.55623542 0.79563450 1
O O5 1 0.83912595 0.05623542 0.20436550 1
O O6 1 0.83912595 0.44376458 0.20436550 1
O O7 1 0.16087405 0.94376458 0.79563450 1
F F8 1 0.27643106 0.25000000 0.37059268 1
F F9 1 0.72356894 0.75000000 0.62940732 1
| 0.006881
| null | null | -0
| 4,046.877834
| 15.077447
|
[
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9.430680046263683,
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2.545756631958813,
10.603696487896208,
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1.773518434084162,
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6.478436546281162,
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3.079396011277597,
8.182393353104526,
9.266844615704974,
6.38737986683824,
7.495771391141453
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[
6.878081996230189,
0,
3.6931700692707605,
2.447521475082869,
6.427880721970037,
3.6931700692707605,
0,
0,
8.25138241
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[
55,
55,
55,
55,
55,
55,
16,
8,
9,
9
] |
[
1,
1,
1
] |
alex<agm004948129>
|
Cs6SOF2
|
R3
|
Cs-F-O-S
| 10
|
# generated using pymatgen
data_Cs6SOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80688908
_cell_length_b 7.80688908
_cell_length_c 8.25138241
_cell_angle_alpha 61.76652899
_cell_angle_beta 61.76652899
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs6SOF2
_chemical_formula_sum 'Cs6 S1 O1 F2'
_cell_volume 364.80591591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.24386475 0.92156863 0.23061576 1
Cs Cs1 1 0.92156863 0.60395086 0.23061576 1
Cs Cs2 1 0.60395086 0.24386475 0.23061576 1
Cs Cs3 1 0.72408971 0.17153188 0.75146913 1
Cs Cs4 1 0.17153188 0.35290928 0.75146913 1
Cs Cs5 1 0.35290928 0.72408971 0.75146913 1
S S6 1 0.79608124 0.79608124 0.61175628 1
O O7 1 0.31935311 0.31935311 0.04194067 1
F F8 1 0.52093137 0.52093137 0.43720588 1
F F9 1 0.00630081 0.00630081 0.98109757 1
| 0.043356
| null | null | -0.000006
| 5,525.398737
| 20.39097
|
[
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3.780886781537252,
9.26124339,
1.782327121415715,
1.2602955938457523,
3.087081130000002,
3.564654242831429,
2.5205911876915024,
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0,
0,
0,
5.41459572592517,
3.828697355185385,
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7.776258579873843,
2.639683501284558,
3.8286973551853842,
4.572065940126161
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[
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1.7823271214157144,
5.041182375383002,
3.087081130000001,
0,
0,
6.17416226
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[
19,
19,
11,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6686
|
K2NaInF6
|
Fm-3m
|
F-In-K-Na
| 10
|
# generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17416226
_cell_length_b 6.17416226
_cell_length_c 6.17416226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInF6
_chemical_formula_sum 'K2 Na1 In1 F6'
_cell_volume 166.42521160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75948400 0.75948400 0.24051600 1
F F5 1 0.24051600 0.75948400 0.75948400 1
F F6 1 0.24051600 0.24051600 0.75948400 1
F F7 1 0.75948400 0.24051600 0.75948400 1
F F8 1 0.24051600 0.75948400 0.24051600 1
F F9 1 0.75948400 0.24051600 0.24051600 1
| 0.011382
| 5.2445
| null | -0
| 2,954.992223
| 40.399654
|
[
3.0251782523106145,
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2.1717479827656,
6.087230906260097,
5.9709559722375385,
6.515884859278704,
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2.885284027237538,
6.516525770260609,
0.036874401638868154,
0.2003879177624619,
2.1723888937475047,
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3.085671945,
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3.0620526539494826,
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0.005864581513103774,
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6.412054879608113,
5.720049639063885,
2.9745894212428503,
2.079647166121217
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[
6.124105307898965,
0,
0.011729163026207547,
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6.17134389,
3.7788582706630377e-16,
0,
0,
8.67654459
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[
19,
19,
19,
19,
11,
11,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004938055>
|
K2NaInF6
|
P2_1/c
|
F-In-K-Na
| 20
|
# generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12411654
_cell_length_b 6.17134389
_cell_length_c 8.67654459
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.89026467
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInF6
_chemical_formula_sum 'K4 Na2 In2 F12'
_cell_volume 327.92097806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.49397881 0.53247071 0.24963325 1
K K1 1 0.99397881 0.96752929 0.74963325 1
K K2 1 0.50602119 0.46752929 0.75036675 1
K K3 1 0.00602119 0.03247071 0.25036675 1
Na Na4 1 0.00000000 0.50000000 0.50000000 1
Na Na5 1 0.50000000 0.00000000 0.00000000 1
In In6 1 0.00000000 0.50000000 0.00000000 1
In In7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.22574438 0.79810805 0.46704394 1
F F9 1 0.72574438 0.70189195 0.96704394 1
F F10 1 0.77425562 0.20189195 0.53295606 1
F F11 1 0.27425562 0.29810805 0.03295606 1
F F12 1 0.19976100 0.77444354 0.03567476 1
F F13 1 0.69976100 0.72555646 0.53567476 1
F F14 1 0.80023900 0.22555646 0.96432524 1
F F15 1 0.30023900 0.27444354 0.46432524 1
F F16 1 0.56597791 0.98200027 0.26157653 1
F F17 1 0.06597791 0.51799973 0.76157653 1
F F18 1 0.43402209 0.01799973 0.73842347 1
F F19 1 0.93402209 0.48200027 0.23842347 1
| 0
| null | null | 0.000074
| 2,954.992223
| 36.918686
|
[
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[
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6.33561806
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[
19,
11,
11,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004957330>
|
KNa2InF6
|
R3
|
F-In-K-Na
| 10
|
# generated using pymatgen
data_KNa2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93185098
_cell_length_b 5.93185098
_cell_length_c 6.33561806
_cell_angle_alpha 62.08668722
_cell_angle_beta 62.08668722
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2InF6
_chemical_formula_sum 'K1 Na2 In1 F6'
_cell_volume 162.42585149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19518179 0.19518179 0.41445463 1
Na Na1 1 0.47451046 0.47451046 0.57646862 1
Na Na2 1 0.98576065 0.98576065 0.04271806 1
In In3 1 0.67826724 0.67826724 0.96519827 1
F F4 1 0.42775967 0.04770976 0.77008610 1
F F5 1 0.75444447 0.42775967 0.77008610 1
F F6 1 0.04770976 0.75444447 0.77008610 1
F F7 1 0.63185740 0.84100026 0.22521784 1
F F8 1 0.30192450 0.63185740 0.22521784 1
F F9 1 0.84100026 0.30192450 0.22521784 1
| 0.01833
| null | null | -0
| 2,246.416148
| 39.325974
|
[
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9.377212304707276,
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0.5607999222328905,
3.954387071001774
] |
[
3.886246,
0,
2.3796393622996023e-16,
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3.858909776866428,
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0,
0,
13.87885898
] |
[
56,
56,
66,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6691
|
Ba2Dy(CuO2)4
|
Cmmm
|
Ba-Cu-Dy-O
| 15
|
# generated using pymatgen
data_Ba2Dy(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88624600
_cell_length_b 3.89752200
_cell_length_c 13.87885898
_cell_angle_alpha 98.07169867
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Dy(CuO2)4
_chemical_formula_sum 'Ba2 Dy1 Cu4 O8'
_cell_volume 208.13670533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.36435600 0.72871200 1
Ba Ba1 1 0.50000000 0.63564400 0.27128800 1
Dy Dy2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.93875700 0.87751400 1
Cu Cu4 1 0.00000000 0.06124300 0.12248600 1
Cu Cu5 1 1.00000000 0.78737100 0.57474200 1
Cu Cu6 1 0.00000000 0.21262900 0.42525800 1
O O7 1 0.00000000 0.28153800 0.56307600 1
O O8 1 1.00000000 0.71846200 0.43692400 1
O O9 1 0.00000000 0.44812900 0.89625800 1
O O10 1 1.00000000 0.55187100 0.10374200 1
O O11 1 0.50000000 0.94796500 0.89593000 1
O O12 1 0.50000000 0.05203500 0.10407000 1
O O13 1 0.00000000 0.85467400 0.70934800 1
O O14 1 0.00000000 0.14532600 0.29065200 1
| 0
| 0
| null | -0.000001
| 1,929.285668
| 103.506805
|
[
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[
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[
56,
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66,
66,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005023459>
|
BaDyCuO3
|
Cmcm
|
Ba-Cu-Dy-O
| 12
|
# generated using pymatgen
data_BaDyCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73833278
_cell_length_b 6.92955301
_cell_length_c 8.45616400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.64869944
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaDyCuO3
_chemical_formula_sum 'Ba2 Dy2 Cu2 O6'
_cell_volume 210.93708480
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.69233379 0.38466758 0.75000000 1
Ba Ba1 1 0.30766621 0.61533242 0.25000000 1
Dy Dy2 1 0.00000000 0.00000000 0.50000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.39401002 0.78802004 0.75000000 1
Cu Cu5 1 0.60598998 0.21197996 0.25000000 1
O O6 1 0.60857809 0.21715618 0.46513103 1
O O7 1 0.39142191 0.78284382 0.53486897 1
O O8 1 0.39142191 0.78284382 0.96513103 1
O O9 1 0.60857809 0.21715618 0.03486897 1
O O10 1 0.06213054 0.12426108 0.75000000 1
O O11 1 0.93786946 0.87573892 0.25000000 1
| 0.069931
| null | null | 0.000034
| 2,282.415979
| 78.396866
|
[
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[
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[
56,
56,
66,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002229877>
|
Ba2DyCuO6
|
Fm-3m
|
Ba-Cu-Dy-O
| 10
|
# generated using pymatgen
data_Ba2DyCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87539467
_cell_length_b 5.87539467
_cell_length_c 5.87539467
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2DyCuO6
_chemical_formula_sum 'Ba2 Dy1 Cu1 O6'
_cell_volume 143.41551491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23372791 0.76627209 0.23372791 1
O O5 1 0.76627209 0.23372791 0.23372791 1
O O6 1 0.23372791 0.76627209 0.76627209 1
O O7 1 0.23372791 0.23372791 0.76627209 1
O O8 1 0.76627209 0.23372791 0.76627209 1
O O9 1 0.76627209 0.76627209 0.23372791 1
| 0.091622
| null | null | -0.000005
| 2,143.085495
| 109.877388
|
[
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1.9387523649999998,
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[
3.87750473,
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3.87750473,
2.374286878136611e-16,
0,
0,
12.12896682
] |
[
56,
56,
66,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002177350>
|
Ba2Dy(CuO2)3
|
P4/mmm
|
Ba-Cu-Dy-O
| 12
|
# generated using pymatgen
data_Ba2Dy(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87750473
_cell_length_b 3.87750473
_cell_length_c 12.12896682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Dy(CuO2)3
_chemical_formula_sum 'Ba2 Dy1 Cu3 O6'
_cell_volume 182.35953642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.19553527 1
Ba Ba1 1 0.50000000 0.50000000 0.80446473 1
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.36714469 1
Cu Cu4 1 0.00000000 0.00000000 0.63285531 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.61896732 1
O O7 1 0.50000000 0.00000000 0.38103268 1
O O8 1 0.50000000 0.00000000 0.61896732 1
O O9 1 0.00000000 0.00000000 0.14968263 1
O O10 1 0.00000000 0.50000000 0.38103268 1
O O11 1 0.00000000 0.00000000 0.85031737 1
| 0.009113
| null | null | 0.000063
| 2,030.164341
| 92.547592
|
[
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0,
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6.042084609999999,
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[
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0,
6.042084609999999
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[
56,
56,
65,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6265
|
Ba2TbSbO6
|
Fm-3m
|
Ba-O-Sb-Tb
| 10
|
# generated using pymatgen
data_Ba2TbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04208461
_cell_length_b 6.04208461
_cell_length_c 6.04208461
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbSbO6
_chemical_formula_sum 'Ba2 Tb1 Sb1 O6'
_cell_volume 155.97155784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26376700 0.73623300 0.26376700 1
O O5 1 0.26376700 0.73623300 0.73623300 1
O O6 1 0.73623300 0.26376700 0.26376700 1
O O7 1 0.73623300 0.73623300 0.26376700 1
O O8 1 0.73623300 0.26376700 0.73623300 1
O O9 1 0.26376700 0.26376700 0.73623300 1
| 0
| 3.5072
| null | -0
| 2,435.541094
| 113.981842
|
[
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[
5.896496623153518,
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5.10651586784807,
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[
12,
29,
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29,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-1043183
|
MgCu3(NiO3)4
|
Im-3
|
Cu-Mg-Ni-O
| 20
|
# generated using pymatgen
data_MgCu3(NiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25417912
_cell_length_b 6.25417912
_cell_length_c 6.25417912
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu3(NiO3)4
_chemical_formula_sum 'Mg1 Cu3 Ni4 O12'
_cell_volume 188.31679564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 1.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 1.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.83119700 0.52544700 0.69425000 1
O O9 1 0.16880300 0.47455300 0.30575000 1
O O10 1 0.83119700 0.13694700 0.30575000 1
O O11 1 0.30575000 0.83119700 0.13694700 1
O O12 1 0.47455300 0.30575000 0.16880300 1
O O13 1 0.13694700 0.30575000 0.83119700 1
O O14 1 0.69425000 0.83119700 0.52544700 1
O O15 1 0.52544700 0.69425000 0.83119700 1
O O16 1 0.16880300 0.86305300 0.69425000 1
O O17 1 0.69425000 0.16880300 0.86305300 1
O O18 1 0.86305300 0.69425000 0.16880300 1
O O19 1 0.30575000 0.16880300 0.47455300 1
| 0.08485
| 0
| null | 0.015957
| 1,162.934967
| 132.235001
|
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[
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4.93340396386989,
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[
56,
56,
65,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002175153>
|
Ba2TbSbO6
|
R-3
|
Ba-O-Sb-Tb
| 10
|
# generated using pymatgen
data_Ba2TbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03865026
_cell_length_b 6.03865026
_cell_length_c 6.03865026
_cell_angle_alpha 60.04617897
_cell_angle_beta 60.04617897
_cell_angle_gamma 60.04617897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TbSbO6
_chemical_formula_sum 'Ba2 Tb1 Sb1 O6'
_cell_volume 155.86871903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25014340 0.25014340 0.25014340 1
Ba Ba1 1 0.74985660 0.74985660 0.74985660 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75038385 0.26416259 0.72187934 1
O O5 1 0.27812066 0.24961615 0.73583741 1
O O6 1 0.26416259 0.72187934 0.75038385 1
O O7 1 0.73583741 0.27812066 0.24961615 1
O O8 1 0.72187934 0.75038385 0.26416259 1
O O9 1 0.24961615 0.73583741 0.27812066 1
| 0.000209
| null | null | 0.000003
| 2,435.541094
| 113.478859
|
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[
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5.240522385564631,
3.7053121867422853e-16,
0,
0,
7.3999299
] |
[
56,
56,
56,
65,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004673946>
|
Ba3TbSb2O9
|
P-3m1
|
Ba-O-Sb-Tb
| 15
|
# generated using pymatgen
data_Ba3TbSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05123402
_cell_length_b 6.05123402
_cell_length_c 7.39992990
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3TbSb2O9
_chemical_formula_sum 'Ba3 Tb1 Sb2 O9'
_cell_volume 234.66381908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.32669545 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.67330455 1
Tb Tb3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.33333333 0.66666667 0.83217842 1
Sb Sb5 1 0.66666667 0.33333333 0.16782158 1
O O6 1 0.82534946 0.17465054 0.32334655 1
O O7 1 0.34930108 0.17465054 0.32334655 1
O O8 1 0.82534946 0.65069892 0.32334655 1
O O9 1 0.17465054 0.34930108 0.67665345 1
O O10 1 0.65069892 0.82534946 0.67665345 1
O O11 1 0.17465054 0.82534946 0.67665345 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| 0.048502
| null | null | 0
| 2,441.714348
| 114.635345
|
[
0,
0,
0,
1.9870064999999997,
1.9870065,
7.200983770632,
1.9870064999999997,
1.9870065,
2.505782229368,
0,
0,
4.853383,
1.9870065,
0,
1.4157221143340002,
-1.2166905750549926e-16,
1.9870065,
1.4157221143340002,
-1.2166905750549926e-16,
1.9870065,
8.291043885666,
1.9870065,
0,
8.291043885666
] |
[
3.974013,
0,
2.433381150109985e-16,
-2.433381150109985e-16,
3.974013,
2.433381150109985e-16,
0,
0,
9.706766
] |
[
64,
83,
83,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-628631
|
GdBi2IO4
|
P4/mmm
|
Bi-Gd-I-O
| 8
|
# generated using pymatgen
data_GdBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97401300
_cell_length_b 3.97401300
_cell_length_c 9.70676600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdBi2IO4
_chemical_formula_sum 'Gd1 Bi2 I1 O4'
_cell_volume 153.29681339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.74185200 1
Bi Bi2 1 0.50000000 0.50000000 0.25814800 1
I I3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.14584900 1
O O5 1 0.00000000 0.50000000 0.14584900 1
O O6 1 0.00000000 0.50000000 0.85415100 1
O O7 1 0.50000000 0.00000000 0.85415100 1
| 0
| 1.3081
| null | 0.045663
| 4,746.533048
| 58.317009
|
[
2.9379905376572415,
4.210906765054048,
2.2897051352321007,
0,
0,
0,
-1.0353054705054317e-9,
1.8608722860658515,
3.5526909414761585,
2.9379905387247613,
2.292131565245097,
5.941926423872554,
-2.1028254450867648e-9,
3.779647485874803,
-0.0995303471642955,
2.9379905393964982,
1.0847423928687905,
1.2022922515371794,
-2.774562235607958e-9,
4.987036658251109,
4.64010382517108,
2.93799054,
0,
3.76489817,
2.9379905388686325,
2.0335363169916154,
3.5919192170813106,
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4.038242734128285,
2.2504768596269487,
1.343839926362905,
3.8523186663683613,
5.520385949239161,
4.281830467271354,
2.219460384751539,
0.32201012746909824,
1.5941506102590306,
2.219460384751539,
0.322010127469098,
-1.343839930649418,
3.8523186663683613,
5.52038594923916,
1.2958160607142102,
5.865696069732353,
0.4960949952277493,
4.233806603862963,
0.20608298138754663,
5.34630108148051,
-1.2958160672410275,
5.865696069732353,
0.4960949952277491,
1.642174475907726,
0.20608298138754663,
5.34630108148051
] |
[
5.87598108,
0,
3.5980007107362035e-16,
-2.937990543378064,
6.0717790511199,
-1.6874002632917413,
0,
0,
7.52979634
] |
[
56,
56,
56,
39,
39,
29,
29,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6829
|
Ba3Y2Cu2PtO10
|
C2/m
|
Ba-Cu-O-Pt-Y
| 18
|
# generated using pymatgen
data_Ba3Y2Cu2PtO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87598108
_cell_length_b 6.95310067
_cell_length_c 7.52979634
_cell_angle_alpha 104.04495540
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.99530147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Y2Cu2PtO10
_chemical_formula_sum 'Ba3 Y2 Cu2 Pt1 O10'
_cell_volume 268.64550515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.84676054 0.69352108 0.45950151 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.15323946 0.30647892 0.54049849 1
Y Y3 1 0.68875288 0.37750576 0.87371948 1
Y Y4 1 0.31124712 0.62249424 0.12628052 1
Cu Cu5 1 0.58932657 0.17865314 0.19970681 1
Cu Cu6 1 0.41067343 0.82134686 0.80029319 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.66745803 0.33491606 0.55208089 1
O O9 1 0.33254197 0.66508394 0.44791911 1
O O10 1 0.54593198 0.63446292 0.87531967 1
O O11 1 0.91146906 0.36553708 0.12468033 1
O O12 1 0.45406802 0.36553708 0.12468033 1
O O13 1 0.08853094 0.63446292 0.87531967 1
O O14 1 0.70355705 0.96605888 0.28237457 1
O O15 1 0.73749817 0.03394112 0.71762543 1
O O16 1 0.26250183 0.96605888 0.28237457 1
O O17 1 0.29644295 0.03394112 0.71762543 1
| 0.008227
| 0
| null | null | 3,223.774596
| 101.732597
|
[
4.285983735,
3.7365321812855647,
0.03877286614386146,
1.4286612449999998,
1.975639349758998,
3.6020612152826397,
0,
0,
0,
2.85732249,
0,
1.7496054207551226e-16,
1.4286612449999998,
2.0785941013916625,
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3.6335774296529,
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4.527170408194882,
4.10728793628303,
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1.962298134719268,
3.1489381374462595,
0.9206344556916626,
1.6785359467072332,
2.56570684255374,
4.7915370753529,
1.962298134719268,
5.423029332553741,
0.9206344556916626,
1.6785359467072332,
1.4286612449999998,
3.863736243501819,
0.27069617694016934,
4.285983735,
1.8484352875427432,
3.370137904486332
] |
[
5.71464498,
0,
3.499210841510245e-16,
-3.4976962908371797e-16,
5.712171531044563,
-3.1329814185734994,
0,
0,
6.7738155
] |
[
19,
19,
13,
13,
1,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644285
|
KAlH2CO5
|
Cmcm
|
Al-C-H-K-O
| 20
|
# generated using pymatgen
data_KAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71464498
_cell_length_b 6.51494253
_cell_length_c 6.77381550
_cell_angle_alpha 118.74365284
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlH2CO5
_chemical_formula_sum 'K2 Al2 H4 C2 O10'
_cell_volume 221.11787880
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.65413515 0.30827030 1
K K1 1 0.25000000 0.34586485 0.69172970 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
H H4 1 0.25000000 0.36388860 0.16105567 1
H H5 1 0.75000000 0.63611140 0.83894433 1
H H6 1 0.25000000 0.79716707 0.16105567 1
H H7 1 0.75000000 0.20283293 0.83894433 1
C C8 1 0.25000000 0.78466623 0.56933246 1
C C9 1 0.75000000 0.21533377 0.43066754 1
O O10 1 0.25000000 0.81963607 0.02708802 1
O O11 1 0.75000000 0.18036393 0.97291198 1
O O12 1 0.25000000 0.20745195 0.02708802 1
O O13 1 0.75000000 0.79254805 0.97291198 1
O O14 1 0.05102953 0.83882934 0.67765868 1
O O15 1 0.55102953 0.16117066 0.32234132 1
O O16 1 0.44897047 0.83882934 0.67765868 1
O O17 1 0.94897047 0.16117066 0.32234132 1
O O18 1 0.25000000 0.67640410 0.35280820 1
O O19 1 0.75000000 0.32359590 0.64719180 1
| 0
| 5.0845
| null | null | 2,242.385148
| 37.862255
|
[
2.3941251503011114,
4.015473380419714e-16,
4.1467464000000005,
5.586292017369259,
2.2572028383829053,
6.911244,
2.839368456968849e-16,
8.030946760839428e-16,
2.7644976000000003,
5.586292017369259,
2.2572028383829053,
4.1467464000000005,
2.3941251503011114,
4.015473380419714e-16,
1.3822488000000004,
3.1921668670681482,
2.2572028383829044,
2.7644976000000003,
3.1921668670681487,
2.257202838382905,
5.528995200000001,
0,
0,
0
] |
[
4.788250300602223,
0,
2.7644976000000003,
1.5960834335340743,
4.514405676765809,
2.7644976000000003,
0,
0,
5.5289952
] |
[
30,
30,
30,
30,
30,
30,
30,
42
] |
[
1,
1,
1
] |
mp-644500
|
Zn7Mo
|
Fm-3m
|
Mo-Zn
| 8
|
# generated using pymatgen
data_Zn7Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52899520
_cell_length_b 5.52899520
_cell_length_c 5.52899520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn7Mo
_chemical_formula_sum 'Zn7 Mo1'
_cell_volume 119.51533722
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 1.00000000 0.50000000 0.50000000 1
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1
Zn Zn5 1 1.00000000 1.00000000 0.50000000 1
Zn Zn6 1 0.50000000 0.50000000 0.50000000 1
Mo Mo7 1 0.00000000 0.00000000 0.00000000 1
| 0.012995
| 0
| 102.1068
| 0.00007
| 2,489.010894
| 96.258125
|
[
6.307695497301711,
4.460214259801892,
8.19393681,
3.153847748650856,
2.2301071299009463,
2.7313122700000005,
3.9423096858135693,
4.460214259801892,
4.096968405,
0.7884619371627138,
2.230107129900946,
4.096968405,
0.7884619371627138,
2.230107129900946,
1.365656135,
3.9423096858135693,
4.460214259801892,
6.828280675,
0,
0,
0
] |
[
4.730771622976284,
0,
2.7313122700000005,
1.5769238743254281,
4.460214259801893,
2.7313122700000005,
0,
0,
5.46262454
] |
[
30,
30,
30,
30,
30,
30,
42
] |
[
1,
1,
1
] |
mp-972048
|
Zn6Mo
|
Fm-3m
|
Mo-Zn
| 7
|
# generated using pymatgen
data_Zn6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46262454
_cell_length_b 5.46262454
_cell_length_c 5.46262454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn6Mo
_chemical_formula_sum 'Zn6 Mo1'
_cell_volume 115.26277120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.00000000 0.50000000 0.00000000 1
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1
Zn Zn5 1 0.50000000 0.00000000 0.00000000 1
Mo Mo6 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| null | 0.000357
| 2,567.895183
| 94.145744
|
[
2.8509011216194575,
0.5039728788973641,
2.468952795,
1.425450560809728,
2.5198643944868158,
2.468952794999999,
0.7127252804048644,
0.5039728788973636,
1.2344763975,
0.7127252804048644,
0.5039728788973636,
3.7034291924999994,
2.850901121619456,
2.0158915155894537,
4.937905589999998,
4.276351682429185,
3.0238372733841796,
7.406858384999998
] |
[
4.276351682429186,
0,
2.468952794999999,
1.4254505608097279,
4.031783031178906,
2.468952794999999,
0,
0,
4.937905589999999
] |
[
30,
30,
30,
30,
42,
42
] |
[
1,
1,
1
] |
alex<agm003198235>
|
Zn2Mo
|
Fd-3m
|
Mo-Zn
| 6
|
# generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93790559
_cell_length_b 4.93790559
_cell_length_c 4.93790559
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Mo
_chemical_formula_sum 'Zn4 Mo2'
_cell_volume 85.13602109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.87500000 0.87500000 0.87500000 1
Zn Zn1 1 0.87500000 0.87500000 0.37500000 1
Zn Zn2 1 0.87500000 0.37500000 0.87500000 1
Zn Zn3 1 0.37500000 0.87500000 0.87500000 1
Mo Mo4 1 0.50000000 0.50000000 0.50000000 1
Mo Mo5 1 0.25000000 0.25000000 0.25000000 1
| 0.077462
| null | null | 0.000032
| 3,338.520361
| 141.976715
|
[
0,
0,
4.00271399,
0,
0,
0,
1.2755353564373804,
0.7364306814000066,
2.0013569950000005,
2.4760082449999996,
2.8157107174994347,
2.0013569950000014,
-1.2004728885626217,
3.5521413988994417,
6.004070985000001,
3.67648113356262,
0.7364306814000068,
2.0013569950000014,
-4.13784022747376e-16,
1.4728613628000133,
6.004070985,
1.2004728885626188,
3.5521413988994417,
6.004070985000001,
2.4760082450000005,
1.4295240267664828,
4.540584126097278,
2.4760082450000005,
1.4295240267664828,
7.467557843902725,
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2.8590480535329648,
0.5378701360972774,
-9.657447811820908e-16,
2.8590480535329648,
3.464843853902724
] |
[
4.952016490000001,
0,
1.4027921022944612e-15,
-2.476008245000002,
4.288572080299448,
3.0322355719017057e-16,
0,
0,
8.00542798
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
42,
42,
42,
42
] |
[
1,
1,
1
] |
alex<agm003209647>
|
Zn2Mo
|
P6_3/mmc
|
Mo-Zn
| 12
|
# generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95201649
_cell_length_b 4.95201649
_cell_length_c 8.00542798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Mo
_chemical_formula_sum 'Zn8 Mo4'
_cell_volume 170.01191197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.65656136 0.82828068 0.75000000 1
Zn Zn3 1 0.17171932 0.82828068 0.75000000 1
Zn Zn4 1 0.82828068 0.65656136 0.25000000 1
Zn Zn5 1 0.17171932 0.34343864 0.75000000 1
Zn Zn6 1 0.82828068 0.17171932 0.25000000 1
Zn Zn7 1 0.34343864 0.17171932 0.25000000 1
Mo Mo8 1 0.33333333 0.66666667 0.43281182 1
Mo Mo9 1 0.33333333 0.66666667 0.06718818 1
Mo Mo10 1 0.66666667 0.33333333 0.93281182 1
Mo Mo11 1 0.66666667 0.33333333 0.56718818 1
| 0.06202
| null | null | -0.000001
| 3,338.520361
| 143.637726
|
[
0.3159313276321469,
3.4280645175,
1.6663373441057472,
0.5844277256420858,
1.1426881725,
3.0824853888525445,
2.1000329180866033,
3.4280645175,
3.742445952054766,
2.368529316096542,
1.1426881725,
5.158593996801564,
1.208864840630549,
3.4280645175,
6.37599491750206,
1.47559580309814,
1.1426881725,
0.44893642340525103
] |
[
2.684460643728689,
0,
-0.5089637190926892,
-2.798778825751327e-16,
4.57075269,
2.798778825751327e-16,
0,
0,
7.33389506
] |
[
30,
30,
30,
30,
42,
42
] |
[
1,
1,
1
] |
alex<agm003198234>
|
Zn2Mo
|
Cmcm
|
Mo-Zn
| 6
|
# generated using pymatgen
data_Zn2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73228348
_cell_length_b 4.57075269
_cell_length_c 7.33389506
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.73563926
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Mo
_chemical_formula_sum 'Zn4 Mo2'
_cell_volume 89.98693420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.11768894 0.75000000 0.23537789 1
Zn Zn1 1 0.21770769 0.25000000 0.43541538 1
Zn Zn2 1 0.78229231 0.75000000 0.56458462 1
Zn Zn3 1 0.88231106 0.25000000 0.76462211 1
Mo Mo4 1 0.45031945 0.75000000 0.90063890 1
Mo Mo5 1 0.54968055 0.25000000 0.09936110 1
| 0.090298
| null | null | -0.000085
| 3,338.520361
| 128.671478
|
[
2.7774635,
2.7774635,
3.9240239663820002,
0,
0,
3.924023966382,
2.7774635,
2.7774635,
0.036390635424000346,
0,
0,
0.036390635424000006,
-1.7007058925118023e-16,
2.7774635,
6.003712022646001,
2.7774635,
0,
6.003712022646001,
2.7774635,
0,
2.0207523807120005,
-1.7007058925118023e-16,
2.7774635,
2.0207523807120005,
1.915599911169,
0.8618635888310001,
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3.639327088831,
1.3487738731740004,
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2.7774635,
3.415994767302,
2.7774635,
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3.415994767302,
4.693063411169001,
1.915599911169,
1.3487738731740004,
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1.3487738731740007,
1.4021524536319996,
4.179615953632,
6.118910745012001,
1.375311046368,
1.4021524536319998,
6.118910745012,
4.179615953632,
4.152774546368001,
6.118910745012001,
4.152774546368001,
1.375311046368,
6.118910745012001
] |
[
5.554927,
0,
3.4014117850236047e-16,
-3.4014117850236047e-16,
5.554927,
3.4014117850236047e-16,
0,
0,
7.657962
] |
[
56,
56,
60,
60,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-10350
|
BaNdCuBO5
|
P4bm
|
B-Ba-Cu-Nd-O
| 18
|
# generated using pymatgen
data_BaNdCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55492700
_cell_length_b 5.55492700
_cell_length_c 7.65796200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdCuBO5
_chemical_formula_sum 'Ba2 Nd2 Cu2 B2 O10'
_cell_volume 236.30337205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.51241100 1
Ba Ba1 1 0.00000000 0.00000000 0.51241100 1
Nd Nd2 1 0.50000000 0.50000000 0.00475200 1
Nd Nd3 1 0.00000000 0.00000000 0.00475200 1
Cu Cu4 1 0.00000000 0.50000000 0.78398300 1
Cu Cu5 1 0.50000000 0.00000000 0.78398300 1
B B6 1 0.50000000 0.00000000 0.26387600 1
B B7 1 0.00000000 0.50000000 0.26387600 1
O O8 1 0.34484700 0.15515300 0.17612700 1
O O9 1 0.15515300 0.65515300 0.17612700 1
O O10 1 0.00000000 0.50000000 0.44607100 1
O O11 1 0.50000000 0.00000000 0.44607100 1
O O12 1 0.84484700 0.34484700 0.17612700 1
O O13 1 0.65515300 0.84484700 0.17612700 1
O O14 1 0.25241600 0.75241600 0.79902600 1
O O15 1 0.24758400 0.25241600 0.79902600 1
O O16 1 0.75241600 0.74758400 0.79902600 1
O O17 1 0.74758400 0.24758400 0.79902600 1
| 0
| 0
| null | null | 2,110.330953
| 95.213676
|
[
1.2166328449413084,
1.94448656,
3.7087497368493563,
0.6154343151763544,
0,
1.876072793463417,
-1.190654620844524e-16,
1.94448656,
1.190654620844524e-16,
3.0083506094373673,
0,
3.0528694837914863,
2.4071520796724135,
1.94448656,
1.2201925404055476,
1.8118924623068609,
0,
-0.5943803263725483
] |
[
3.6237849246137217,
0,
-1.1887606527450967,
-2.381309241689048e-16,
3.88897312,
2.381309241689048e-16,
0,
0,
6.11770293
] |
[
30,
30,
30,
30,
30,
42
] |
[
1,
1,
1
] |
alex<agm003198237>
|
Zn5Mo
|
Cmmm
|
Mo-Zn
| 6
|
# generated using pymatgen
data_Zn5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81378671
_cell_length_b 3.88897312
_cell_length_c 6.11770293
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.16176302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5Mo
_chemical_formula_sum 'Zn5 Mo1'
_cell_volume 86.21557693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33573539 0.50000000 0.67147078 1
Zn Zn1 1 0.16983191 1.00000000 0.33966381 1
Zn Zn2 1 0.00000000 0.50000000 0.00000000 1
Zn Zn3 1 0.83016809 0.00000000 0.66033619 1
Zn Zn4 1 0.66426461 0.50000000 0.32852922 1
Mo Mo5 1 0.50000000 0.00000000 1.00000000 1
| 0.060847
| null | null | 0.000001
| 2,671.176283
| 113.73275
|
[
1.2606176712609826e-8,
3.862973773964641,
0.8171510326443442,
1.340585064664039,
1.6229224577877257,
1.839883280204717,
-1.1168075099460388e-10,
0.5394947343645363,
4.025011782033068,
-1.408352619312611e-8,
3.2736383148175667,
3.5635314526846673,
1.340585077943428,
2.233819658782121,
5.7826279828744855,
1.3405850639822436,
4.916463239442773,
5.37126641690453
] |
[
2.68117013,
0,
1.6417432088369964e-16,
-1.340585066021551,
4.934793629073841,
-1.306367846856632,
0,
0,
6.71844296
] |
[
30,
30,
30,
30,
30,
42
] |
[
1,
1,
1
] |
alex<agm003198236>
|
Zn5Mo
|
Cm
|
Mo-Zn
| 6
|
# generated using pymatgen
data_Zn5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68117013
_cell_length_b 5.27787395
_cell_length_c 6.71844296
_cell_angle_alpha 104.33067795
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.71439559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5Mo
_chemical_formula_sum 'Zn5 Mo1'
_cell_volume 88.89186174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.39140176 0.78280351 0.27384029 1
Zn Zn1 1 0.66443671 0.32887342 0.33780341 1
Zn Zn2 1 0.05466234 0.10932468 0.62035654 1
Zn Zn3 1 0.33168948 0.66337897 0.65940106 1
Zn Zn4 1 0.72633365 0.45266729 0.94872845 1
Mo Mo5 1 0.99814274 0.99628548 0.99320360 1
| 0.083789
| null | null | 0.000034
| 2,671.176283
| 100.877808
|
[
0.9578581557813538,
1.2942165819585885,
1.6572825010187836e-16,
0,
0,
6.673389197691449,
0,
0,
2.216870902308551,
0.9578581557813538,
1.2942165819585885,
4.44513005
] |
[
2.70654772,
0,
1.6572825010187836e-16,
-0.7908314084372925,
2.588433163917177,
1.6572825010187836e-16,
0,
0,
8.8902601
] |
[
30,
42,
42,
42
] |
[
1,
1,
1
] |
alex<agm003165332>
|
ZnMo3
|
Cmmm
|
Mo-Zn
| 4
|
# generated using pymatgen
data_ZnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70654772
_cell_length_b 2.70654772
_cell_length_c 8.89026010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.98922948
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMo3
_chemical_formula_sum 'Zn1 Mo3'
_cell_volume 62.28265401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1
Mo Mo1 1 0.00000000 0.00000000 0.24935951 1
Mo Mo2 1 0.00000000 0.00000000 0.75064049 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
| 0.093168
| null | null | 0
| 4,670.406733
| 211.106094
|
[
0,
0,
0,
2.486098105,
2.486098105,
2.4860981050000004,
-7.611480216636376e-17,
1.2430490525,
2.486098105,
-2.283444064990913e-16,
3.7291471575,
2.4860981050000004,
1.2430490524999998,
2.486098105,
2.283444064990913e-16,
2.486098105,
0,
1.2430490525000002,
2.486098105,
0,
3.7291471575,
3.7291471575,
2.486098105,
3.805740108318188e-16
] |
[
4.97219621,
0,
3.0445920866545503e-16,
-3.0445920866545503e-16,
4.97219621,
3.0445920866545503e-16,
0,
0,
4.97219621
] |
[
30,
30,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] |
alex<agm003261908>
|
ZnMo3
|
Pm-3n
|
Mo-Zn
| 8
|
# generated using pymatgen
data_ZnMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97219621
_cell_length_b 4.97219621
_cell_length_c 4.97219621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMo3
_chemical_formula_sum 'Zn2 Mo6'
_cell_volume 122.92629014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Mo Mo2 1 0.00000000 0.25000000 0.50000000 1
Mo Mo3 1 0.00000000 0.75000000 0.50000000 1
Mo Mo4 1 0.25000000 0.50000000 0.00000000 1
Mo Mo5 1 0.50000000 0.00000000 0.25000000 1
Mo Mo6 1 0.50000000 0.00000000 0.75000000 1
Mo Mo7 1 0.75000000 0.50000000 0.00000000 1
| 0.053222
| null | null | -0
| 4,670.406733
| 201.262085
|
[
4.695740419079231,
3.3203898930226843,
8.133260985,
3.1304936127194867,
2.2135932620151224,
5.422173989999999,
0.7826234031798719,
0.5533983155037812,
1.3555434975000002,
0.7826234031798714,
0.5533983155037797,
4.066630492499999,
1.565246806359743,
2.766991577518904,
2.7110869950000005,
3.1304936127194876,
0.5533983155037803,
2.711086995
] |
[
4.695740419079232,
0,
2.7110869949999996,
1.5652468063597424,
4.427186524030246,
2.711086995,
0,
0,
5.422173989999999
] |
[
40,
40,
74,
74,
74,
74
] |
[
1,
1,
1
] |
mp-675
|
ZrW2
|
Fd-3m
|
W-Zr
| 6
|
# generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42217399
_cell_length_b 5.42217399
_cell_length_c 5.42217399
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrW2
_chemical_formula_sum 'Zr2 W4'
_cell_volume 112.72113453
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.87500000 0.37500000 0.87500000 1
W W3 1 0.37500000 0.87500000 0.87500000 1
W W4 1 0.87500000 0.87500000 0.37500000 1
W W5 1 0.87500000 0.87500000 0.87500000 1
| 0
| 0
| 215.191714
| -0
| 3,962.062654
| 216.713409
|
[
-7.940373529062111e-16,
3.1501142669471185,
4.905420698265902,
2.7280789800000007,
1.5750571334735588,
0.5282918732659032,
2.7280789800000007,
1.5750571334735588,
3.848836951734099,
-7.940373529062111e-16,
3.1501142669471185,
8.225965776734098,
-1.341262076576236,
3.924492287912244,
2.1885644125000003,
4.069341056576235,
0.8006791125084336,
6.5656932375000014,
1.386816903423765,
0.8006791125084337,
6.565693237500001,
-1.3647295558472195e-15,
1.6013582250168674,
2.1885644125000003,
1.3412620765762342,
3.9244922879122437,
2.188564412500001,
2.7280789799999994,
3.12381317540381,
6.5656932375000014,
0,
0,
4.377128825,
0,
0,
0
] |
[
5.4561579600000005,
0,
1.5456037577045826e-15,
-2.7280789800000016,
4.7251714004206775,
3.340933190678176e-16,
0,
0,
8.75425765
] |
[
40,
40,
40,
40,
74,
74,
74,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] |
alex<agm002194583>
|
ZrW2
|
P6_3/mmc
|
W-Zr
| 12
|
# generated using pymatgen
data_ZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45615796
_cell_length_b 5.45615796
_cell_length_c 8.75425765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrW2
_chemical_formula_sum 'Zr4 W8'
_cell_volume 225.69598104
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.43965315 1
Zr Zr1 1 0.33333333 0.66666667 0.93965315 1
Zr Zr2 1 0.33333333 0.66666667 0.56034685 1
Zr Zr3 1 0.66666667 0.33333333 0.06034685 1
W W4 1 0.83055025 0.66110050 0.75000000 1
W W5 1 0.16944975 0.33889950 0.25000000 1
W W6 1 0.66110050 0.83055025 0.25000000 1
W W7 1 0.83055025 0.16944975 0.75000000 1
W W8 1 0.33889950 0.16944975 0.75000000 1
W W9 1 0.16944975 0.83055025 0.25000000 1
W W10 1 0.00000000 0.00000000 0.50000000 1
W W11 1 0.00000000 0.00000000 0.00000000 1
| 0.02998
| null | null | 0.000002
| 3,962.062654
| 215.33168
|
[
-7.05832627830299e-10,
6.902334193901343,
0.6156216109680006,
-7.05832627830299e-10,
6.902334193901343,
5.065326389032001,
3.694418999796206,
1.9929078087603254,
10.746274389032001,
3.694418999796206,
1.9929078087603254,
6.2965696109680005,
-4.233642839130087e-10,
4.14007690433081,
8.521422,
3.6944189995137373,
4.755165098330858,
2.8404740000000004,
0,
0,
0,
0,
0,
5.680948,
-2.031283927497648,
8.044670067125157,
8.521422000000001,
-3.134249026107872e-10,
3.0649801654051148,
4.3803972124640005,
-3.134249026107872e-10,
3.0649801654051148,
1.3005507875360003,
1.6631350732380203,
0.8505719355365113,
2.840474,
5.725702926588021,
0.8505719355365113,
2.8404740000000004,
3.6944189994037973,
5.830261837256553,
10.061345212464001,
2.031283925852352,
8.044670067125157,
8.521422000000001,
3.6944189994037973,
5.830261837256553,
6.981498787536
] |
[
7.388838,
0,
4.524358403059166e-16,
-3.6944190009096274,
8.895242002661668,
5.897855693429302e-16,
0,
0,
11.361896
] |
[
55,
55,
55,
55,
55,
55,
11,
11,
82,
82,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] |
mp-630851
|
Cs3NaPb4
|
Cmcm
|
Cs-Na-Pb
| 16
|
# generated using pymatgen
data_Cs3NaPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38883800
_cell_length_b 9.63192930
_cell_length_c 11.36189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.55434787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3NaPb4
_chemical_formula_sum 'Cs6 Na2 Pb8'
_cell_volume 746.76631951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.38797900 0.77595800 0.05418300 1
Cs Cs1 1 0.38797900 0.77595800 0.44581700 1
Cs Cs2 1 0.61202100 0.22404200 0.94581700 1
Cs Cs3 1 0.61202100 0.22404200 0.55418300 1
Cs Cs4 1 0.23271300 0.46542600 0.75000000 1
Cs Cs5 1 0.76728700 0.53457400 0.25000000 1
Na Na6 1 0.00000000 0.00000000 0.00000000 1
Na Na7 1 0.00000000 0.00000000 0.50000000 1
Pb Pb8 1 0.17727700 0.90437900 0.75000000 1
Pb Pb9 1 0.17228200 0.34456400 0.38553400 1
Pb Pb10 1 0.17228200 0.34456400 0.11446600 1
Pb Pb11 1 0.27289800 0.09562100 0.25000000 1
Pb Pb12 1 0.82272300 0.09562100 0.25000000 1
Pb Pb13 1 0.82771800 0.65543600 0.88553400 1
Pb Pb14 1 0.72710200 0.90437900 0.75000000 1
Pb Pb15 1 0.82771800 0.65543600 0.61446600 1
| 0
| 0.4741
| null | -0.000002
| 3,115.245052
| 12.640165
|
[
3.350270957549452,
3.1394774279676128,
2.6154488141176184,
6.87136576534215,
5.375757382717009,
5.938850418477686,
7.78707023180843,
3.9339512101493535,
10.757405753477686,
4.26597542401573,
1.697671255399956,
7.4340041491176185,
8.375298023238479,
1.3237075006827914,
7.277231167421273,
6.37848679436039,
0.05551417777767496,
10.914178735174032,
2.762043166119401,
5.7497211374341735,
6.0956234001740315,
4.758854394997491,
7.017914460339291,
2.4586758324212727,
6.955784526793112,
1.352658761161459,
4.2771496162976534,
4.181556662564769,
5.720769876955506,
9.095704951297652
] |
[
7.814870645833963,
0,
1.867871948797652,
3.3224705435239175,
7.073428638116965,
1.867871948797652,
0,
0,
9.63711067
] |
[
55,
55,
55,
55,
11,
11,
11,
11,
82,
82
] |
[
1,
1,
1
] |
alex<agm003407051>
|
Cs2Na2Pb
|
C2/c
|
Cs-Na-Pb
| 10
|
# generated using pymatgen
data_Cs2Na2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03499526
_cell_length_b 8.03499526
_cell_length_c 9.63711067
_cell_angle_alpha 76.55763684
_cell_angle_beta 76.55763684
_cell_angle_gamma 62.85700424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na2Pb
_chemical_formula_sum 'Cs4 Na4 Pb2'
_cell_volume 532.71952778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.55615903 0.75999316 0.86115043 1
Cs Cs1 1 0.24000684 0.44384097 0.63884957 1
Cs Cs2 1 0.44384097 0.24000684 0.13884957 1
Cs Cs3 1 0.75999316 0.55615903 0.36115043 1
Na Na4 1 0.81286197 0.00784827 0.47344499 1
Na Na5 1 0.99215173 0.18713803 0.02655501 1
Na Na6 1 0.18713803 0.99215173 0.52655501 1
Na Na7 1 0.00784827 0.81286197 0.97344499 1
Pb Pb8 1 0.80876901 0.19123099 0.75000000 1
Pb Pb9 1 0.19123099 0.80876901 0.25000000 1
| 0.062971
| null | null | -0
| 3,835.938063
| 11.598622
|
[
6.370350072056798,
0.044584069438472616,
2.8326230852090934,
4.231438980728619,
5.324716350565371,
7.727940435888386,
5.286357226863245,
2.7205370988198503,
5.313553220455197,
1.1088597825653246,
2.630889040672538,
6.168366136074726,
2.1165527509909445,
5.177312050439079,
3.8620632225594256,
7.090900650027076,
6.151066893858404,
9.88971087202326,
5.6584289087751145,
6.337634951796782,
4.461994230545203,
3.84258883577732,
1.7490379397903006,
8.617900227761425,
4.854058042119594,
3.9631489239014384,
10.873313048757945,
7.888847527428624,
3.9631489239014384,
12.199303666502367,
6.44103853925092,
7.973421676185942,
7.241197058165823,
9.475828024559949,
7.973421676185942,
8.567187675910246,
2.451785550530305,
1.8327429285022645,
3.094817155914179
] |
[
6.388410483338415,
0,
2.7912882933770478,
3.1568797493150567,
7.977381488809357,
1.4810708466066778,
0,
0,
8.70620905
] |
[
55,
11,
11,
11,
11,
11,
11,
11,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003679997>
|
CsNa7Pb5
|
Imm2
|
Cs-Na-Pb
| 13
|
# generated using pymatgen
data_CsNa7Pb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97159084
_cell_length_b 8.70620905
_cell_length_c 8.70620905
_cell_angle_alpha 80.20540041
_cell_angle_beta 66.39803905
_cell_angle_gamma 66.39803905
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa7Pb5
_chemical_formula_sum 'Cs1 Na7 Pb5'
_cell_volume 443.69268208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.99441119 0.00558881 0.00558881 1
Na Na1 1 0.33252329 0.66747671 0.66747671 1
Na Na2 1 0.65896866 0.34103134 0.34103134 1
Na Na3 1 0.01060376 0.32979356 0.64899893 1
Na Na4 1 0.01060376 0.64899893 0.32979356 1
Na Na5 1 0.72893660 0.77106340 0.77106340 1
Na Na6 1 0.49314992 0.79445053 0.21924963 1
Na Na7 1 0.49314992 0.21924963 0.79445053 1
Pb Pb8 1 0.51432603 0.49679822 0.99950362 1
Pb Pb9 1 0.98937213 0.49679822 0.99950362 1
Pb Pb10 1 0.51432603 0.99950362 0.49679822 1
Pb Pb11 1 0.98937213 0.99950362 0.49679822 1
Pb Pb12 1 0.27025758 0.22974242 0.22974242 1
| 0.066553
| null | null | 0
| 2,062.435793
| 16.750605
|
[
0,
0,
0,
0.8873568720963628,
3.9353174989431365,
5.680247957040316,
4.146508612571056,
4.105199803340713,
3.7026047681006458,
2.4581629801783977,
3.76543519454556,
9.153821163055605,
3.1269883812213712,
6.731592765674672,
6.994362860723595,
3.4776832115280825,
1.1390422322116005,
5.862063070432655,
4.958384355361488,
5.8904031451246315,
9.6265611002837,
1.6462872373879651,
1.9802318527616416,
3.2298648308725513
] |
[
4.829957848556728,
0,
1.4959300170756187,
1.7747137441927257,
7.870634997886273,
2.8152099940806323,
0,
0,
8.54528592
] |
[
55,
11,
11,
11,
11,
11,
82,
82
] |
[
1,
1,
1
] |
alex<agm003476556>
|
CsNa5Pb2
|
Immm
|
Cs-Na-Pb
| 8
|
# generated using pymatgen
data_CsNa5Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05631283
_cell_length_b 8.54528592
_cell_length_c 8.54528592
_cell_angle_alpha 70.76484852
_cell_angle_beta 72.79125025
_cell_angle_gamma 72.79125025
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa5Pb2
_chemical_formula_sum 'Cs1 Na5 Pb2'
_cell_volume 324.84763625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.66684759 0.52158432 0.14472050 1
Na Na3 1 0.33315241 0.47841568 0.85527950 1
Na Na4 1 0.33315241 0.85527950 0.47841568 1
Na Na5 1 0.66684759 0.14472050 0.52158432 1
Pb Pb6 1 0.75159747 0.74840253 0.74840253 1
Pb Pb7 1 0.24840253 0.25159747 0.25159747 1
| 0.07666
| null | null | 0
| 2,417.239327
| 10.701324
|
[
2.4162166904757942,
1.7085232066515514,
4.185010069999999,
1.2081083452378956,
0.8542616033257759,
2.0925050349999985,
3.6243250357136914,
2.5627848099773276,
6.277515104999999,
0,
0,
0
] |
[
3.624325035713692,
0,
2.0925050349999994,
1.2081083452378967,
3.4170464133031038,
2.0925050349999994,
0,
0,
4.18501007
] |
[
28,
28,
28,
51
] |
[
1,
1,
1
] |
mp-10260
|
Ni3Sb
|
Fm-3m
|
Ni-Sb
| 4
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18501007
_cell_length_b 4.18501007
_cell_length_c 4.18501007
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni3 Sb1'
_cell_volume 51.82920225
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
| 0.04392
| 0
| 165.117112
| -0
| 2,276.738667
| 163.564972
|
[
1.8130960609757112,
0.8927571813722222,
1.8190320983932986,
5.439513455975711,
4.180537954408136,
9.191754421579388,
5.439738729024287,
9.253833090188493,
6.968471401552075,
1.813321334024288,
5.966052317152579,
-0.4042509216340141,
1.57018934023008,
1.209136795038924,
9.318266035648893,
5.1966067352300795,
3.864158340741433,
1.692520484323795,
5.682645449769919,
8.93745347652179,
-0.5307625357035181,
2.056228054769919,
6.282431930819281,
7.0949830156215805,
3.6272339916690055,
2.7592432623358727,
5.411167790333136,
0.0008165966690059583,
2.3140518734444853,
5.599618729639552,
3.6256007983309932,
7.387347009224842,
3.376335709612239,
7.252018193330993,
7.83253839811623,
3.187884770305823,
2.2555403790283415,
9.770276778477959,
1.3162987727855524,
5.881957774028342,
5.449608628863114,
5.247921707132509,
4.997294410971658,
0.37631349308275686,
7.471204727159821,
1.370877015971658,
4.6969816426976,
3.5395817928128657
] |
[
7.25283479,
0,
4.441080455159033e-16,
-6.212994649163252e-16,
10.146590271560715,
-4.446566040054626,
0,
0,
13.23406954
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
11,
11,
11,
11,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003619375>
|
Cs2NaPb
|
P2_1/c
|
Cs-Na-Pb
| 16
|
# generated using pymatgen
data_Cs2NaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25283479
_cell_length_b 11.07814261
_cell_length_c 13.23406954
_cell_angle_alpha 113.66459681
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaPb
_chemical_formula_sum 'Cs8 Na4 Pb4'
_cell_volume 973.91559627
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.24998447 0.08798593 0.16701343 1
Cs Cs1 1 0.74998447 0.41201407 0.83298657 1
Cs Cs2 1 0.75001553 0.91201407 0.83298657 1
Cs Cs3 1 0.25001553 0.58798593 0.16701343 1
Cs Cs4 1 0.21649319 0.11916681 0.74415123 1
Cs Cs5 1 0.71649319 0.38083319 0.25584877 1
Cs Cs6 1 0.78350681 0.88083319 0.25584877 1
Cs Cs7 1 0.28350681 0.61916681 0.74415123 1
Na Na8 1 0.50011259 0.27193798 0.50025111 1
Na Na9 1 0.00011259 0.22806202 0.49974889 1
Na Na10 1 0.49988741 0.72806202 0.49974889 1
Na Na11 1 0.99988741 0.77193798 0.50025111 1
Pb Pb12 1 0.31098742 0.96291232 0.42299551 1
Pb Pb13 1 0.81098742 0.53708768 0.57700449 1
Pb Pb14 1 0.68901258 0.03708768 0.57700449 1
Pb Pb15 1 0.18901258 0.46291232 0.42299551 1
| 0.077441
| null | null | 0.00071
| 3,990.559721
| 9.538981
|
[
3.5195605650514903,
3.8279940614204793,
0.9311646207206185,
1.975174072638921,
2.1482666601655365,
6.822810767633284,
4.670862203375029,
5.0801889740946695,
4.908086616387003,
0.8238724343153828,
0.8960717474913464,
2.8458887719668993,
2.496054751661998,
5.976260721586016,
8.622080186544386,
5.74604720487362,
2.988130360793008,
8.62208018617244,
0,
0,
0
] |
[
5.997359772056829,
0,
-1.7362095963809672,
-0.5026251343664168,
5.976260721586016,
-1.7362095956370753,
0,
0,
11.226394580371945
] |
[
55,
55,
11,
11,
11,
11,
82
] |
[
1,
1,
1
] |
alex<agm001079792>
|
Cs2Na4Pb
|
I4/mmm
|
Cs-Na-Pb
| 7
|
# generated using pymatgen
data_Cs2Na4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24361658
_cell_length_b 6.24361658
_cell_length_c 11.22639458
_cell_angle_alpha 106.14550028
_cell_angle_beta 106.14550028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na4Pb
_chemical_formula_sum 'Cs2 Na4 Pb1'
_cell_volume 402.37402795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.64053331 0.64053331 0.28106662 1
Cs Cs1 1 0.35946669 0.35946669 0.71893338 1
Na Na2 1 0.85006147 0.85006147 0.70012294 1
Na Na3 1 0.14993853 0.14993853 0.29987706 1
Na Na4 1 0.00000000 0.50000000 0.00000000 1
Na Na5 1 0.50000000 0.00000000 0.00000000 1
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1
| 0.090203
| null | null | -0
| 3,564.445952
| 8.726901
|
[
1.6297458426453089,
6.650620678630497,
5.9733388084236045,
4.021706786323071,
2.501667507583071,
2.10711699463247,
5.037228066707579,
4.220364723326293,
6.150540851300945,
0.6142245622608011,
4.931923462887275,
1.929914951755128,
4.646636434273907,
6.17833469374291,
-3.703690745749904,
4.926138497887447,
2.973953492470659,
10.79929147428623,
1.339306553630935,
7.611266171486948,
-3.4821238447208085,
1.9066015044829931,
1.5410220147266214,
12.166741355081676,
4.626221412977174,
8.949267462000003,
5.151085831325594,
0.7242378636239732,
0.20302072421356496,
3.004965601866314,
2.1062197502323894,
2.5419260437192963,
8.507497422354232,
3.2442395263687587,
6.610362142494273,
-0.3514459891623248,
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5.338140814799164,
4.190128673931048e-18,
-1.3406944554583369,
1.7151663105891457,
4.576144093106783,
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4.177618430339702,
6.645609800848545,
2.821048260625455,
1.4298207165326797,
2.506678385365023,
5.270461696575059
] |
[
6.326866874047426,
0,
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-0.9190821343726099,
9.152288186213568,
-3.6594392060567635,
0,
0,
13.390109912059144
] |
[
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003314515>
|
Cs2Na5Pb2
|
Ima2
|
Cs-Na-Pb
| 18
|
# generated using pymatgen
data_Cs2Na5Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52335947
_cell_length_b 9.89952455
_cell_length_c 13.39010991
_cell_angle_alpha 111.69453152
_cell_angle_beta 104.09844679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na5Pb2
_chemical_formula_sum 'Cs4 Na10 Pb4'
_cell_volume 775.35845084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.63684901 0.03887328 0.31221121 1
Cs Cs1 1 0.32463779 0.96112672 0.68778879 1
Cs Cs2 1 0.13684901 0.77333794 0.31221121 1
Cs Cs3 1 0.82463779 0.22666206 0.68778879 1
Na Na4 1 0.16750720 0.66837560 0.99331658 1
Na Na5 1 0.17419063 0.33162440 0.00668342 1
Na Na6 1 0.66750720 0.82494098 0.99331658 1
Na Na7 1 0.67419063 0.17505902 0.00668342 1
Na Na8 1 0.12675324 0.22226333 0.24444584 1
Na Na9 1 0.88230740 0.77773667 0.75555416 1
Na Na10 1 0.62675324 0.52218251 0.24444584 1
Na Na11 1 0.38230740 0.47781749 0.75555416 1
Na Na12 1 0.96125934 0.48930645 0.50000000 1
Na Na13 1 0.46125934 0.51069355 0.50000000 1
Pb Pb14 1 0.15627420 0.00000000 0.00000000 1
Pb Pb15 1 0.65627420 0.50000000 1.00000000 1
Pb Pb16 1 0.23422170 0.22611457 0.50000000 1
Pb Pb17 1 0.73422170 0.77388543 0.50000000 1
| 0.069508
| null | null | 0.00244
| 3,016.072991
| 9.028719
|
[
0,
0,
0,
3.148598107507784,
5.296885687811057,
6.54845487049256,
0.7770411206896659,
2.581283812367357,
5.799822273216233,
3.9660728530025824,
2.581283812367357,
3.9588161722906663,
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4.937633989468677,
1.4972651870695763,
2.371557010486788,
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[
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[
55,
11,
11,
11,
11,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003594120>
|
Cs(NaPb)4
|
I4/mmm
|
Cs-Na-Pb
| 9
|
# generated using pymatgen
data_Cs(NaPb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97382481
_cell_length_b 8.26137325
_cell_length_c 8.26137325
_cell_angle_alpha 84.80081464
_cell_angle_beta 72.48058609
_cell_angle_gamma 72.48058609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(NaPb)4
_chemical_formula_sum 'Cs1 Na4 Pb4'
_cell_volume 308.70319600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 0.32765020 0.67234980 1
Na Na2 1 0.32765020 0.67234980 0.67234980 1
Na Na3 1 0.00000000 0.67234980 0.32765020 1
Na Na4 1 0.67234980 0.32765020 0.32765020 1
Pb Pb5 1 0.68662555 0.00000000 0.62674889 1
Pb Pb6 1 0.31337445 0.00000000 0.37325111 1
Pb Pb7 1 0.31337445 0.37325111 0.00000000 1
Pb Pb8 1 0.68662555 0.62674889 0.00000000 1
| 0.07311
| null | null | 0
| 2,216.314762
| 16.035048
|
[
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8.170774633529414,
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2.9414960252406073,
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9.141593843301017,
7.740982193937916,
11.164731059342751,
1.0222865451941803,
0.8656588860868596,
1.2485300198544191,
5.800912495032291,
8.606641080024776,
11.535172146897878,
0.7189723007846924,
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[
8.725935786925811,
0,
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1.4379446015693849,
8.606641080024776,
1.7561778645985848,
0,
0,
8.90090535
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[
55,
55,
11,
11,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] |
alex<agm003302807>
|
Cs2Na2Pb15
|
R-3m
|
Cs-Na-Pb
| 19
|
# generated using pymatgen
data_Cs2Na2Pb15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90090535
_cell_length_b 8.90090535
_cell_length_c 8.90090535
_cell_angle_alpha 78.62069340
_cell_angle_beta 78.62069340
_cell_angle_gamma 78.62069340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Na2Pb15
_chemical_formula_sum 'Cs2 Na2 Pb15'
_cell_volume 668.46686891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.34177050 0.34177050 0.34177050 1
Cs Cs1 1 0.65822950 0.65822950 0.65822950 1
Na Na2 1 0.10058034 0.10058034 0.10058034 1
Na Na3 1 0.89941966 0.89941966 0.89941966 1
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1
Pb Pb5 1 0.50000000 0.00000000 0.00000000 1
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1
Pb Pb7 1 0.29009175 0.00000000 0.70990825 1
Pb Pb8 1 0.00000000 0.70990825 0.29009175 1
Pb Pb9 1 0.70990825 0.29009175 0.00000000 1
Pb Pb10 1 1.00000000 0.29009175 0.70990825 1
Pb Pb11 1 0.29009175 0.70990825 0.00000000 1
Pb Pb12 1 0.70990825 0.00000000 0.29009175 1
Pb Pb13 1 0.64944085 0.14644391 0.64944085 1
Pb Pb14 1 0.14644391 0.64944085 0.64944085 1
Pb Pb15 1 0.64944085 0.64944085 0.14644391 1
Pb Pb16 1 0.35055915 0.85355609 0.35055915 1
Pb Pb17 1 0.85355609 0.35055915 0.35055915 1
Pb Pb18 1 0.35055915 0.35055915 0.85355609 1
| 0.056444
| null | null | -0.000051
| 2,108.975773
| 23.911816
|
[
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3.9123914511731352,
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[
4.206713,
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4.756591269723697,
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0,
0,
5.492438499999999
] |
[
38,
38,
12,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-644225
|
Sr2MgH6
|
P-3m1
|
H-Mg-Sr
| 9
|
# generated using pymatgen
data_Sr2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20671300
_cell_length_b 5.49243850
_cell_length_c 5.49243850
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgH6
_chemical_formula_sum 'Sr2 Mg1 H6'
_cell_volume 109.90157627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.73741200 0.66666667 0.33333333 1
Sr Sr1 1 0.26258800 0.33333333 0.66666667 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.23513300 0.82252000 0.17748000 1
H H4 1 0.23513300 0.82252000 0.64504000 1
H H5 1 0.23513300 0.35496000 0.17748000 1
H H6 1 0.76486700 0.17748000 0.82252000 1
H H7 1 0.76486700 0.17748000 0.35496000 1
H H8 1 0.76486700 0.64504000 0.82252000 1
| 0.00621
| 2.7075
| 44.799987
| 0
| 2,695.494751
| 44.706589
|
[
4.7048150662727855,
3.326806637590123,
8.148978735,
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2.7163262450000003,
0,
0,
0,
2.344602840884688,
3.3378441392226317,
6.804333736017392,
1.5526623042541856,
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3.337844139222632,
5.43265249,
3.9284839141456924,
1.0978980442308648,
6.804333736017392
] |
[
4.7048150662727855,
0,
2.7163262450000003,
1.5682716887575954,
4.435742183453497,
2.7163262450000003,
0,
0,
5.43265249
] |
[
38,
38,
12,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002216120>
|
Sr2MgH6
|
Fm-3m
|
H-Mg-Sr
| 9
|
# generated using pymatgen
data_Sr2MgH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43265249
_cell_length_b 5.43265249
_cell_length_c 5.43265249
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgH6
_chemical_formula_sum 'Sr2 Mg1 H6'
_cell_volume 113.37590794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.24751169 0.75248831 0.24751169 1
H H4 1 0.24751169 0.24751169 0.75248831 1
H H5 1 0.75248831 0.24751169 0.24751169 1
H H6 1 0.75248831 0.24751169 0.75248831 1
H H7 1 0.75248831 0.75248831 0.24751169 1
H H8 1 0.24751169 0.75248831 0.75248831 1
| 0.065416
| null | null | -0
| 2,695.494751
| 44.908665
|
[
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2.775308835,
1.69938654071406e-16,
0,
0,
2.775308835,
2.775308835,
0,
1.69938654071406e-16,
2.775308835,
2.775308835,
2.7753088350000006,
0,
0,
0
] |
[
5.55061767,
0,
3.39877308142812e-16,
-3.39877308142812e-16,
5.55061767,
3.39877308142812e-16,
0,
0,
5.55061767
] |
[
38,
38,
38,
12,
1
] |
[
1,
1,
1
] |
alex<agm002488508>
|
Sr3MgH
|
Pm-3m
|
H-Mg-Sr
| 5
|
# generated using pymatgen
data_Sr3MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55061767
_cell_length_b 5.55061767
_cell_length_c 5.55061767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3MgH
_chemical_formula_sum 'Sr3 Mg1 H1'
_cell_volume 171.01095870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.00000000 0.00000000 0.00000000 1
| 0.090805
| null | null | -0.000003
| 2,788.40562
| 21.242409
|
[
2.4371563094966224,
2.6246911830122097,
1.072819565733894,
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1.3593928631103775,
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0,
0,
0,
2.922373179924394,
0.9960210115306467,
2.8565625773012866,
0.7770470766692474,
2.9880630345919403,
2.856562577256691
] |
[
3.995036231551967,
0,
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3.9840840461225873,
-1.086736642743309,
0,
0,
7.886598439955405
] |
[
38,
38,
12,
1,
1
] |
[
1,
1,
1
] |
alex<agm002925851>
|
Sr2MgH2
|
I4/mmm
|
H-Mg-Sr
| 5
|
# generated using pymatgen
data_Sr2MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14020664
_cell_length_b 4.14020664
_cell_length_c 7.88659844
_cell_angle_alpha 105.21748565
_cell_angle_beta 105.21748565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgH2
_chemical_formula_sum 'Sr2 Mg1 H2'
_cell_volume 125.52751834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.65879413 0.65879413 0.31758825 1
Sr Sr1 1 0.34120587 0.34120587 0.68241175 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.25000000 0.75000000 0.50000000 1
H H4 1 0.75000000 0.25000000 0.50000000 1
| 0.073193
| null | null | 0.000108
| 2,695.494751
| 32.201893
|
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[
6.959606,
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7.274567998281969,
4.616861462216425e-16,
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10.665164
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[
32,
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82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-624190
|
GePbS3
|
P2_1/c
|
Ge-Pb-S
| 20
|
# generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95960600
_cell_length_b 7.53990696
_cell_length_c 10.66516400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.24533816
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePbS3
_chemical_formula_sum 'Ge4 Pb4 S12'
_cell_volume 539.95727854
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50454500 0.18564700 0.20876500 1
Ge Ge1 1 0.99545500 0.81435300 0.70876500 1
Ge Ge2 1 0.49545500 0.81435300 0.79123500 1
Ge Ge3 1 0.00454500 0.18564700 0.29123500 1
Pb Pb4 1 0.22681200 0.37749000 0.91855900 1
Pb Pb5 1 0.27318800 0.62251000 0.41855900 1
Pb Pb6 1 0.77318800 0.62251000 0.08144100 1
Pb Pb7 1 0.72681200 0.37749000 0.58144100 1
S S8 1 0.57878500 0.26900700 0.01180000 1
S S9 1 0.92121500 0.73099300 0.51180000 1
S S10 1 0.42121500 0.73099300 0.98820000 1
S S11 1 0.07878500 0.26900700 0.48820000 1
S S12 1 0.58224200 0.44107600 0.32137100 1
S S13 1 0.91775800 0.55892400 0.82137100 1
S S14 1 0.41775800 0.55892400 0.67862900 1
S S15 1 0.08224200 0.44107600 0.17862900 1
S S16 1 0.18876400 0.99656900 0.22036300 1
S S17 1 0.31123600 0.00343100 0.72036300 1
S S18 1 0.81123600 0.00343100 0.77963700 1
S S19 1 0.68876400 0.99656900 0.27963700 1
| 0
| 1.7579
| null | 0.000002
| 1,614.666188
| 12.368166
|
[
2.1289514999999994,
3.761401182957,
3.9954498904320004,
2.1289514999999994,
3.761401182957,
1.3310141095680004,
-4.7183548068703754e-17,
0.7705658170430001,
3.9942461095679995,
-4.7183548068703754e-17,
0.7705658170430001,
1.332217890432,
-1.8883631335821418e-16,
3.083931032028,
2.663232,
2.1289515,
1.448035967972,
2.190273126621053e-16,
2.1289515,
1.460961137856,
2.663232,
-1.880448749618704e-16,
3.071005862144,
1.880448749618704e-16
] |
[
4.257903,
0,
2.6072136400149564e-16,
-2.7750294401957165e-16,
4.531967,
2.7750294401957165e-16,
0,
0,
5.326464
] |
[
28,
28,
28,
28,
28,
28,
51,
51
] |
[
1,
1,
1
] |
mp-672371
|
Ni3Sb
|
Pmmn
|
Ni-Sb
| 8
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25790300
_cell_length_b 4.53196700
_cell_length_c 5.32646400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni6 Sb2'
_cell_volume 102.78304942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.82997100 0.75011300 1
Ni Ni1 1 0.50000000 0.82997100 0.24988700 1
Ni Ni2 1 0.00000000 0.17002900 0.74988700 1
Ni Ni3 1 0.00000000 0.17002900 0.25011300 1
Ni Ni4 1 0.00000000 0.68048400 0.50000000 1
Ni Ni5 1 0.50000000 0.31951600 0.00000000 1
Sb Sb6 1 0.50000000 0.32236800 0.50000000 1
Sb Sb7 1 0.00000000 0.67763200 0.00000000 1
| 0.000765
| 0
| 164.585126
| 0.00002
| 2,276.738667
| 165.116287
|
[
2.902018499578029,
2.3129858119647606,
5.500849483218697,
3.0237539156647,
4.747887630351398,
3.5136071326102143,
3.4286358126269216,
1.344940839719294,
1.8579441517961994,
2.4971366026158073,
5.715932602596864,
7.156512464032712,
1.7190660442817516,
2.8315393231353054,
3.574698106016809,
4.206706370960977,
4.229334119180854,
5.439758509812103,
1.79260880415962,
6.50938702888837,
3.8527577454725064,
1.585590050357969,
2.368682899591298,
7.232188712644239,
4.34018236488476,
4.692190542724861,
1.782267903184673,
4.133163611083109,
0.551486413427789,
5.161698870356404
] |
[
5.5727567987834075,
0,
0.341378527607366,
0.3530156164593217,
7.060873442316159,
1.4551771282215455,
0,
0,
7.21790096
] |
[
32,
32,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003704950>
|
GePbS3
|
C2/m
|
Ge-Pb-S
| 10
|
# generated using pymatgen
data_GePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58320317
_cell_length_b 7.21790096
_cell_length_c 7.21790096
_cell_angle_alpha 78.36907031
_cell_angle_beta 86.49452899
_cell_angle_gamma 86.49452899
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePbS3
_chemical_formula_sum 'Ge2 Pb2 S6'
_cell_volume 284.01379594
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.32757786 0.67242214 1
Ge Ge1 1 0.50000000 0.67242214 0.32757786 1
Pb Pb2 1 0.60318335 0.19047797 0.19047797 1
Pb Pb3 1 0.39681665 0.80952203 0.80952203 1
S S4 1 0.28307360 0.40101828 0.40101828 1
S S5 1 0.71692640 0.59898172 0.59898172 1
S S6 1 0.26327460 0.92189544 0.33546599 1
S S7 1 0.26327460 0.33546599 0.92189544 1
S S8 1 0.73672540 0.66453401 0.07810456 1
S S9 1 0.73672540 0.07810456 0.66453401 1
| 0.063116
| null | null | 0.000009
| 1,614.666188
| 15.271812
|
[
0.9862441524999997,
3.032556616818288,
6.724656394425334,
2.9587324574999996,
7.141313296818288,
0.008851330574667618,
2.9587324574999996,
5.184956743181711,
6.742359055574667,
0.9862441524999999,
1.076200063181712,
13.458164119425334,
2.9587324575,
3.5543028107211407,
1.9824952354727314,
0.9862441524999996,
4.663210549278859,
11.484520214527269,
0.9862441524999995,
7.663059490721141,
4.75101248952727,
2.9587324575,
0.5544538692788592,
8.71600296047273,
0.9862441524999999,
1.5682414254405694,
2.2781803934467937,
2.9587324574999996,
6.64927193455943,
11.188835056553208,
2.9587324574999996,
5.676998105440569,
4.455327331553207,
0.9862441524999999,
2.54051525455943,
9.011688118446793,
0.9862441524999996,
5.673225609407261,
0.6963792342493459,
0.9862441524999995,
6.653044430592739,
7.4298869592493455,
2.9587324575,
1.5644689294072607,
6.037128490750655,
2.9587324575,
2.5442877505927393,
12.770636215750654
] |
[
3.94497661,
0,
2.415601489073838e-16,
-5.031775716637306e-16,
8.21751336,
5.031775716637306e-16,
0,
0,
13.46701545
] |
[
32,
32,
32,
32,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003615299>
|
GePbS2
|
Pnma
|
Ge-Pb-S
| 16
|
# generated using pymatgen
data_GePbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94497661
_cell_length_b 8.21751336
_cell_length_c 13.46701545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePbS2
_chemical_formula_sum 'Ge4 Pb4 S8'
_cell_volume 436.57233300
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.25000000 0.36903580 0.49934274 1
Ge Ge1 1 0.75000000 0.86903580 0.00065726 1
Ge Ge2 1 0.75000000 0.63096420 0.50065726 1
Ge Ge3 1 0.25000000 0.13096420 0.99934274 1
Pb Pb4 1 0.75000000 0.43252778 0.14721118 1
Pb Pb5 1 0.25000000 0.56747222 0.85278882 1
Pb Pb6 1 0.25000000 0.93252778 0.35278882 1
Pb Pb7 1 0.75000000 0.06747222 0.64721118 1
S S8 1 0.25000000 0.19084136 0.16916743 1
S S9 1 0.75000000 0.80915864 0.83083257 1
S S10 1 0.75000000 0.69084136 0.33083257 1
S S11 1 0.25000000 0.30915864 0.66916743 1
S S12 1 0.25000000 0.69038228 0.05170999 1
S S13 1 0.25000000 0.80961772 0.55170999 1
S S14 1 0.75000000 0.19038228 0.44829001 1
S S15 1 0.75000000 0.30961772 0.94829001 1
| 0.090841
| null | null | 0.000061
| 1,671.965578
| 20.726322
|
[
5.755665925096412,
0,
6.1826383575,
0.20299544490358729,
0,
2.0608794525,
3.005367712393917,
2.123216767921164,
4.119489022583642,
2.9532936597759853,
2.123216767921164,
-0.0022698824163573878,
0.02603702839074618,
4.073980049844464,
6.177606965160152,
-0.026037024227185342,
4.073980049844464,
2.055848060160151,
2.6398195671254823,
0,
2.0608794525,
3.3188418028745175,
0,
6.1826383575,
0.026039231990262673,
1.9111567491730876,
-0.0035489263164891786,
3.005369977790428,
4.286040068592541,
2.057127104060283,
-0.0260392896236962,
1.9111567491730876,
4.1182099786835105,
2.953291456176469,
4.286040068592541,
6.178886009060283
] |
[
5.95866137,
0,
3.648627786986741e-16,
-2.979330681833268,
6.197196817765629,
-2.0681807272562067,
0,
0,
8.24351781
] |
[
32,
32,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003416850>
|
GePb2S3
|
C2/c
|
Ge-Pb-S
| 12
|
# generated using pymatgen
data_GePb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95866137
_cell_length_b 7.18046177
_cell_length_c 8.24351781
_cell_angle_alpha 106.73998773
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.51439686
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePb2S3
_chemical_formula_sum 'Ge2 Pb4 S6'
_cell_volume 304.40835974
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.96593271 0.00000000 0.75000000 1
Ge Ge1 1 0.03406729 0.00000000 0.25000000 1
Pb Pb2 1 0.67567422 0.34260922 0.58568040 1
Pb Pb3 1 0.66693500 0.34260922 0.08568040 1
Pb Pb4 1 0.33306500 0.65739078 0.91431960 1
Pb Pb5 1 0.32432578 0.65739078 0.41431960 1
S S6 1 0.44302225 0.00000000 0.25000000 1
S S7 1 0.55697775 0.00000000 0.75000000 1
S S8 1 0.15856524 0.30839052 0.07694026 1
S S9 1 0.85017473 0.69160948 0.42305974 1
S S10 1 0.14982527 0.30839052 0.57694026 1
S S11 1 0.84143476 0.69160948 0.92305974 1
| 0.063731
| null | null | 0.000026
| 1,680.507857
| 37.603218
|
[
0,
0,
0,
1.330701882374397,
0.9409483247646392,
2.30484327,
3.992105647123192,
2.82284497429392,
6.914529809999999,
2.661403764748795,
1.8818966495292806,
4.60968654
] |
[
3.9921056471231924,
0,
2.3048432699999997,
1.3307018823743968,
3.7637932990585603,
2.3048432699999997,
0,
0,
4.60968654
] |
[
3,
49,
49,
44
] |
[
1,
1,
1
] |
mp-672340
|
LiIn2Ru
|
Fm-3m
|
In-Li-Ru
| 4
|
# generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60968654
_cell_length_b 4.60968654
_cell_length_c 4.60968654
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ru
_chemical_formula_sum 'Li1 In2 Ru1'
_cell_volume 69.26266285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| 0.041163
| 0
| 101.967918
| null | 3,841.243073
| 107.338089
|
[
1.66785236,
1.66785236,
2.042530054124359e-16,
0,
0,
4.686817244603612,
0,
0,
1.6176323753963884,
1.66785236,
1.66785236,
3.15222481
] |
[
3.33570472,
0,
2.042530054124359e-16,
-2.042530054124359e-16,
3.33570472,
2.042530054124359e-16,
0,
0,
6.30444962
] |
[
3,
49,
49,
44
] |
[
1,
1,
1
] |
alex<agm003180035>
|
LiIn2Ru
|
P4/mmm
|
In-Li-Ru
| 4
|
# generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33570472
_cell_length_b 3.33570472
_cell_length_c 6.30444962
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ru
_chemical_formula_sum 'Li1 In2 Ru1'
_cell_volume 70.14914436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
In In1 1 0.00000000 0.00000000 0.74341418 1
In In2 1 0.00000000 0.00000000 0.25658582 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| 0.041511
| null | null | -0.000001
| 3,841.243073
| 83.738922
|
[
1.6364948899999998,
2.300329405,
2.3003294050000003,
-1.4085455214088927e-16,
2.300329405,
1.4085455214088927e-16,
0,
0,
2.300329405,
1.63649489,
0,
1.00206411442975e-16
] |
[
3.27298978,
0,
2.0041282288595e-16,
-2.8170910428177854e-16,
4.60065881,
2.8170910428177854e-16,
0,
0,
4.60065881
] |
[
3,
49,
49,
44
] |
[
1,
1,
1
] |
alex<agm003180034>
|
LiIn2Ru
|
P4/mmm
|
In-Li-Ru
| 4
|
# generated using pymatgen
data_LiIn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27298978
_cell_length_b 4.60065881
_cell_length_c 4.60065881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ru
_chemical_formula_sum 'Li1 In2 Ru1'
_cell_volume 69.27630290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
Ru Ru3 1 0.50000000 0.00000000 0.00000000 1
| 0.077104
| null | null | -0.000051
| 3,841.243073
| 102.764572
|
[
1.284578031571108,
8.31367458254233,
14.317574025012972,
1.7647121689424132,
3.9942394427361734,
12.201527220124452,
2.831500171974714,
4.6420389006416185,
7.499980267323622,
3.3121254451494124,
0.06112896966107126,
5.381768829288471,
5.121069438732669,
6.3703775996956296,
7.398875204767444,
1.7191423932406036,
0.9501570941379663,
2.4128798012410324,
3.7540649176835847,
6.883097612820253,
13.423536204680135,
0.769552551006598,
1.3694398820264055,
6.5979112333500005,
4.35663003779061,
3.2929450119563017,
10.767911891205397,
2.2708672477224803,
6.3775344082609635,
9.970801147666322,
3.461457319744034,
3.339064496708367,
4.723633536540487
] |
[
4.311292972201185,
0,
0.9782387726309539,
1.252812755303605,
8.456286041300137,
4.468087329896769,
0,
0,
9.98948249
] |
[
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-630927
|
Pb4SeBr6
|
Cm
|
Br-Pb-Se
| 11
|
# generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42088206
_cell_length_b 9.64583422
_cell_length_c 9.98948249
_cell_angle_alpha 62.40529111
_cell_angle_beta 77.21596151
_cell_angle_gamma 76.75236738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb4SeBr6
_chemical_formula_sum 'Pb4 Se1 Br6'
_cell_volume 364.19182359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.01226857 0.98313545 0.99232742 1
Pb Pb1 1 0.27206664 0.47233968 0.98352704 1
Pb Pb2 1 0.49724629 0.54894535 0.45656208 1
Pb Pb3 1 0.76614350 0.00722882 0.46048417 1
Se Se4 1 0.96891756 0.75333043 0.30883445 1
Br Br5 1 0.36610248 0.11236104 0.15543400 1
Br Br6 1 0.63422334 0.81396225 0.91759107 1
Br Br7 1 0.13143801 0.16194342 0.57518056 1
Br Br8 1 0.89735836 0.38940795 0.81587534 1
Br Br9 1 0.30757014 0.75417676 0.63068297 1
Br Br10 1 0.68813913 0.39486182 0.22885991 1
| 0.086129
| 1.9784
| null | null | 3,568.300672
| 6.775935
|
[
0.007677729792310831,
0.05408252083282452,
9.756408216980509,
2.7029483514853254,
3.96278618274071,
7.8389298874586855,
2.2490505897402455,
8.389448470504652,
9.810489909896582,
3.794791004935146,
4.029856916210295,
3.0963786492617245,
0.3473390212147331,
2.4466828553554514,
8.281048092456578,
1.23607593176009,
5.061371969944009,
4.420711149263432,
4.777686462352886,
7.146053208029972,
8.616810075382608,
1.769539946053766,
1.4693320537893086,
2.103545530775748,
3.8209936976029266,
7.756837162751175,
12.772321239105624,
2.0741622486200697,
5.275716792257142,
10.570138688453982,
3.238370730460054,
1.9921943010867256,
5.513257774875253
] |
[
4.280756784665661,
0,
0.9855270950975537,
1.2239287922421467,
8.62144881298394,
4.473473822443558,
0,
0,
9.78975737
] |
[
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-655489
|
Pb4SeBr6
|
Imm2
|
Br-Pb-Se
| 11
|
# generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39273745
_cell_length_b 9.78975737
_cell_length_c 9.78975737
_cell_angle_alpha 62.80923821
_cell_angle_beta 77.03512107
_cell_angle_gamma 77.03512107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb4SeBr6
_chemical_formula_sum 'Pb4 Se1 Br6'
_cell_volume 361.30397170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 1.00000000 0.00627302 0.99372698 1
Pb Pb1 1 0.50000000 0.45964272 0.54035728 1
Pb Pb2 1 0.24716595 0.97309033 0.53257776 1
Pb Pb3 1 0.75283405 0.46742224 0.02690967 1
Se Se4 1 1.00000000 0.28379022 0.71620978 1
Br Br5 1 0.12090086 0.58706745 0.17113082 1
Br Br6 1 0.87909914 0.82886918 0.41293255 1
Br Br7 1 0.36464319 0.17042751 0.10028612 1
Br Br8 1 0.63535681 0.89971388 0.82957249 1
Br Br9 1 0.30957246 0.61192926 0.76892581 1
Br Br10 1 0.69042754 0.23107419 0.38807074 1
| 0.095398
| 1.9666
| null | null | 3,568.300672
| 6.602407
|
[
4.22499950645563,
2.8802606285164774,
6.995369450933781,
0,
0,
0,
4.960035690428716,
0.2944804964993031,
8.48994967869442,
4.234524291269302,
4.509382124175453,
9.60423502311888,
7.233137084822122,
3.4667242051293083,
6.735608176022153,
4.215474721641959,
1.251139132857502,
4.386503878748684,
3.4899633224825455,
5.466040760533652,
5.5007892231731415,
1.2168619280891386,
2.2937970519036455,
7.255130725845409
] |
[
6.188526667939632,
0,
3.210529315933782,
2.2614723449716285,
5.760521257032955,
3.210529315933781,
0,
0,
7.56968027
] |
[
82,
34,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm003762760>
|
PbSeBr6
|
R-3
|
Br-Pb-Se
| 8
|
# generated using pymatgen
data_PbSeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97175450
_cell_length_b 6.97175450
_cell_length_c 7.56968027
_cell_angle_alpha 62.58028699
_cell_angle_beta 62.58028699
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbSeBr6
_chemical_formula_sum 'Pb1 Se1 Br6'
_cell_volume 269.85258715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.50000000 0.50000000 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.94887954 0.21719200 0.23212108 1
Br Br3 1 0.21719200 0.60180738 0.23212108 1
Br Br4 1 0.39819262 0.05112046 0.76787892 1
Br Br5 1 0.78280800 0.39819262 0.76787892 1
Br Br6 1 0.05112046 0.78280800 0.76787892 1
Br Br7 1 0.60180738 0.94887954 0.23212108 1
| 0.06687
| null | null | 0
| 5,004.035612
| 3.969887
|
[
7.745316046647031,
3.3073524606427624,
13.37845863597987,
8.766774122999768,
6.205453584061291,
11.59946868301969,
5.693930696577592,
6.205453584061291,
13.37845863597987,
3.2963633821668568,
2.333290407308498,
5.6937975018552205,
8.76049658360816,
6.201010104764324,
15.131976599609748,
6.7060146578677395,
4.7467702611680505,
7.638319872701572,
5.568783822465386,
1.5201963684499928,
9.618941767239964,
3.2848930496579833,
4.746770261168051,
9.618941767239964,
6.672386879857404,
4.722967250773293,
11.525191656197258,
2.110448535746563,
1.4938551223496326,
3.6453707335896905,
5.704505241858881,
1.4939742000740928,
5.709195401348996,
3.3052778319759732,
4.883490290594493,
5.709195401348996,
2.110616763177368,
1.4939742000740937,
7.7898388342875675
] |
[
6.645135215652818,
0,
3.81549486729255,
2.2089400898593,
6.2672486558075535,
3.8154948672925504,
0,
0,
7.66262508
] |
[
49,
49,
49,
49,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675124
|
In4SnS8
|
R3m
|
In-S-Sn
| 13
|
# generated using pymatgen
data_In4SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66262508
_cell_length_b 7.66262508
_cell_length_c 7.66262508
_cell_angle_alpha 60.13647682
_cell_angle_beta 60.13647682
_cell_angle_gamma 60.13647682
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4SnS8
_chemical_formula_sum 'In4 Sn1 S8'
_cell_volume 319.12316053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.47228000 0.00986000 0.00986000 1
In In1 1 0.00986000 0.00986000 0.47228000 1
In In2 1 0.00986000 0.47228000 0.00986000 1
In In3 1 0.62770100 0.62770100 0.62770100 1
Sn Sn4 1 0.01056900 0.01056900 0.01056900 1
S S5 1 0.24260700 0.24260700 0.75743800 1
S S6 1 0.75743800 0.24260700 0.24260700 1
S S7 1 0.24260700 0.75743800 0.24260700 1
S S8 1 0.24640500 0.24640500 0.24640500 1
S S9 1 0.76164100 0.76164100 0.76164100 1
S S10 1 0.76162200 0.22079200 0.76162200 1
S S11 1 0.22079200 0.76162200 0.76162200 1
S S12 1 0.76162200 0.76162200 0.22079200 1
| 0.013726
| 0.2407
| null | -0.000001
| 1,635.706086
| 33.644363
|
[
-1.1407223663251847e-16,
1.862941,
1.8629410000000002,
1.862941,
0,
1.8629410000000002,
1.8629409999999997,
1.862941,
2.2814447326503694e-16,
0,
0,
0
] |
[
3.725882,
0,
2.2814447326503694e-16,
-2.2814447326503694e-16,
3.725882,
2.2814447326503694e-16,
0,
0,
3.725882
] |
[
28,
28,
28,
51
] |
[
1,
1,
1
] |
mp-976847
|
Ni3Sb
|
Pm-3m
|
Ni-Sb
| 4
|
# generated using pymatgen
data_Ni3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72588200
_cell_length_b 3.72588200
_cell_length_c 3.72588200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sb
_chemical_formula_sum 'Ni3 Sb1'
_cell_volume 51.72342672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
| 0.008295
| 0
| null | 0.000532
| 2,276.738667
| 154.173065
|
[
0.12324259240734901,
2.6299309038080714,
5.760474030737852,
1.1887520674584773,
4.375441292002166,
2.188063269640658,
2.985921065017672,
0.8844205156139777,
1.049379386628768,
-0.23142487045742022,
5.259861807616144,
4.5659609416645495,
1.5576563402817596,
1.7566421493292599,
3.402823463839322,
2.6218422737377165,
3.5032196582868838,
-0.16683577758233784
] |
[
3.9242404756821525,
0,
-1.1832295207143178,
-0.7194179476925653,
5.259861807616144,
-2.3859859645514914,
0,
0,
7.099085650252484
] |
[
49,
50,
50,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003424498>
|
InSn2S3
|
Immm
|
In-S-Sn
| 6
|
# generated using pymatgen
data_InSn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09874315
_cell_length_b 5.82036403
_cell_length_c 7.09908565
_cell_angle_alpha 114.20091394
_cell_angle_beta 106.77900953
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSn2S3
_chemical_formula_sum 'In1 Sn2 S3'
_cell_volume 146.53196166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.87693120 0.50000000 1.00000000 1
Sn Sn1 1 0.54457344 0.16814520 0.33629040 1
Sn Sn2 1 0.20828304 0.83185480 0.66370960 1
S S3 1 0.87564649 1.00000000 1.00000000 1
S S4 1 0.54184225 0.66602884 0.33205768 1
S S5 1 0.20978457 0.33397116 0.66794232 1
| 0.085866
| null | null | -0
| 1,573.708893
| 37.866436
|
[
0.015165095962984687,
0,
7.144321192537979,
5.880438831214554,
3.9049604534175706,
8.349615836073175,
3.750522945089955,
1.3002407007269863,
5.961577265820873,
4.281363395447273,
5.212384319036355,
4.77786064601346,
2.151447509322673,
2.6076645663457705,
2.389822075761157,
3.1769600615782747,
3.9146735126245455,
7.161343801707156,
1.0520712970544115,
1.278242355935229,
4.762095579799342,
6.920661660862205,
5.234382663828112,
5.950814864206014,
4.795772843040332,
2.597951507138795,
3.5515666183965866,
2.674199827657245,
0,
8.336771314174342
] |
[
5.329800994954535,
0,
2.3901612750584857,
2.6649004965971126,
6.512625019763341,
1.1950806363396402,
0,
0,
7.137520371055603
] |
[
49,
50,
50,
50,
50,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003659585>
|
InSn4S5
|
I4/m
|
In-S-Sn
| 10
|
# generated using pymatgen
data_InSn4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84120275
_cell_length_b 7.13752037
_cell_length_c 7.13752037
_cell_angle_alpha 80.36120139
_cell_angle_beta 65.84604314
_cell_angle_gamma 65.84604314
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSn4S5
_chemical_formula_sum 'In1 Sn4 S5'
_cell_volume 247.75043620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.99715466 0.00000000 0.00000000 1
Sn Sn1 1 0.39613550 0.40040146 0.80035075 1
Sn Sn2 1 0.79653697 0.80035075 0.59959854 1
Sn Sn3 1 0.19648625 0.19964925 0.40040146 1
Sn Sn4 1 0.59688772 0.59959854 0.19964925 1
S S5 1 0.90074163 0.39891004 0.80372855 1
S S6 1 0.29965166 0.80372855 0.60108996 1
S S7 1 0.70447017 0.19627145 0.39891004 1
S S8 1 0.10338021 0.60108996 0.19627145 1
S S9 1 0.49825522 0.00000000 0.00000000 1
| 0.07115
| null | null | -0.000067
| 1,532.974747
| 34.753838
|
[
2.642766928064,
3.4995435,
6.3604635,
3.586545071936,
0,
2.196125471172068e-16,
1.0373735566720002,
0,
9.719869506795,
1.0373735566720002,
0,
3.0010574932050003,
5.1919384433280005,
3.4995435,
9.361520993205,
5.1919384433280005,
3.4995435,
3.3594060067950005,
2.05343040768,
3.4995435,
1.3897994375310003,
2.05343040768,
3.4995435,
11.331127562469,
0.3728118645759999,
2.115166085922,
1.5234471167132838e-16,
0.37281186457599974,
4.883920914078001,
3.218820485675797e-16,
5.8565001354240005,
5.614709585922,
6.360463500000001,
5.8565001354240005,
1.384377414078,
6.3604635,
4.17588159232,
0,
4.970664062469,
4.17588159232,
0,
7.750262937531001,
4.317654504128001,
3.4995435,
4.786653257028217e-16,
1.911657495872,
0,
6.3604635
] |
[
6.229312,
0,
3.8143535008450987e-16,
-4.285704745751926e-16,
6.999087,
4.285704745751926e-16,
0,
0,
12.720927
] |
[
37,
37,
37,
37,
37,
37,
32,
32,
32,
32,
32,
32,
32,
32,
79,
79
] |
[
1,
1,
1
] |
mp-668048
|
Rb3Ge4Au
|
Pmmn
|
Au-Ge-Rb
| 16
|
# generated using pymatgen
data_Rb3Ge4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22931200
_cell_length_b 6.99908700
_cell_length_c 12.72092700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ge4Au
_chemical_formula_sum 'Rb6 Ge8 Au2'
_cell_volume 554.62601397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.42424700 0.50000000 0.50000000 1
Rb Rb1 1 0.57575300 0.00000000 0.00000000 1
Rb Rb2 1 0.16653100 0.00000000 0.76408500 1
Rb Rb3 1 0.16653100 0.00000000 0.23591500 1
Rb Rb4 1 0.83346900 0.50000000 0.73591500 1
Rb Rb5 1 0.83346900 0.50000000 0.26408500 1
Ge Ge6 1 0.32964000 0.50000000 0.10925300 1
Ge Ge7 1 0.32964000 0.50000000 0.89074700 1
Ge Ge8 1 0.05984800 0.30220600 0.00000000 1
Ge Ge9 1 0.05984800 0.69779400 0.00000000 1
Ge Ge10 1 0.94015200 0.80220600 0.50000000 1
Ge Ge11 1 0.94015200 0.19779400 0.50000000 1
Ge Ge12 1 0.67036000 0.00000000 0.39074700 1
Ge Ge13 1 0.67036000 0.00000000 0.60925300 1
Au Au14 1 0.69311900 0.50000000 0.00000000 1
Au Au15 1 0.30688100 0.00000000 0.50000000 1
| 0
| null | null | -0.000006
| 3,074.820298
| 13.081779
|
[
3.8394859413776494,
0.9248417445001783,
7.007515454190196,
5.626223101786316,
0.5245475781239132,
3.736836796390662,
5.25002307628256,
4.18982303983197,
4.425482796318947,
1.3645924425393188,
2.9849859098667446,
4.519978258670856,
1.3247898794715818,
0.42400375834107407,
4.592838172812538,
2.5816191412874483,
3.333196242331296,
2.292172618484151,
4.975007464988561,
4.066630399505727,
7.86004967959679,
2.5085683313558174,
4.066630399505727,
6.512660064532842
] |
[
5.905289399081319,
0,
3.225997147778858,
2.646384720709562,
6.1256073303954865,
2.1736171166692455,
0,
0,
7.01790771
] |
[
37,
37,
37,
32,
79,
79,
79,
79
] |
[
1,
1,
1
] |
alex<agm003558962>
|
Rb3GeAu4
|
Imm2
|
Au-Ge-Rb
| 8
|
# generated using pymatgen
data_Rb3GeAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72900442
_cell_length_b 7.01790771
_cell_length_c 7.01790771
_cell_angle_alpha 71.95737884
_cell_angle_beta 61.35268677
_cell_angle_gamma 61.35268677
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3GeAu4
_chemical_formula_sum 'Rb3 Ge1 Au4'
_cell_volume 253.86217239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.58251774 0.15097960 0.68398492 1
Rb Rb1 1 0.91436807 0.08563193 0.08563193 1
Rb Rb2 1 0.58251774 0.68398492 0.15097960 1
Ge Ge3 1 0.01270368 0.48729632 0.48729632 1
Au Au4 1 0.19332021 0.06921824 0.54414135 1
Au Au5 1 0.19332021 0.54414135 0.06921824 1
Au Au6 1 0.54495922 0.66387383 0.66387383 1
Au Au7 1 0.12729313 0.66387383 0.66387383 1
| 0.050411
| null | null | 0
| 2,206.358069
| 30.508152
|
[
0,
0,
0,
2.3880897569081827,
2.767364505947133,
-0.31848279069448826,
1.350082174642987,
1.564501283677073,
3.529179803882941,
3.1240483891247672,
1.0829664474060514,
1.6053485069781295,
0.6141235424264028,
3.248899342218154,
1.6053485062103237
] |
[
4.3790108124739495,
0,
-1.6751836872540644,
-0.6408388809227792,
4.331865789624206,
-1.6751836887896763,
0,
0,
6.561064389232194
] |
[
37,
32,
32,
79,
79
] |
[
1,
1,
1
] |
alex<agm002923012>
|
Rb(GeAu)2
|
I4/mmm
|
Au-Ge-Rb
| 5
|
# generated using pymatgen
data_Rb(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68849401
_cell_length_b 4.68849401
_cell_length_c 6.56106439
_cell_angle_alpha 110.93427292
_cell_angle_beta 110.93427292
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(GeAu)2
_chemical_formula_sum 'Rb1 Ge2 Au2'
_cell_volume 124.45871436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63883893 0.63883893 0.27767786 1
Ge Ge2 1 0.36116107 0.36116107 0.72232214 1
Au Au3 1 0.25000000 0.75000000 0.50000000 1
Au Au4 1 0.75000000 0.25000000 0.50000000 1
| 0.095464
| null | null | 0
| 1,893.401681
| 55.732929
|
[
0,
0,
0,
2.705114691520522,
2.38385872,
0.6323361788315568,
1.778644051845283,
2.38385872,
5.310813277384794,
3.6526965711878496,
2.38385872,
3.4616996394950115,
3.0633981324011286,
0,
1.702126707557551,
0.8310621721779556,
2.38385872,
2.48144981672134,
1.4203606109646763,
0,
4.241022748658799
] |
[
4.483758743365805,
0,
-1.5016553037836498,
-2.9193849510675067e-16,
4.76771744,
2.9193849510675067e-16,
0,
0,
7.44480476
] |
[
37,
32,
32,
79,
79,
79,
79
] |
[
1,
1,
1
] |
alex<agm003456039>
|
Rb(GeAu2)2
|
Cmmm
|
Au-Ge-Rb
| 7
|
# generated using pymatgen
data_Rb(GeAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72853689
_cell_length_b 4.76771744
_cell_length_c 7.44480476
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.51620917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(GeAu2)2
_chemical_formula_sum 'Rb1 Ge2 Au4'
_cell_volume 159.14978588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.60331406 0.50000000 0.20662811 1
Ge Ge2 1 0.39668594 0.50000000 0.79337189 1
Au Au3 1 0.81465056 0.50000000 0.62930112 1
Au Au4 1 0.68322100 1.00000000 0.36644200 1
Au Au5 1 0.18534944 0.50000000 0.37069888 1
Au Au6 1 0.31677900 0.00000000 0.63355800 1
| 0.07261
| null | null | -0
| 1,547.892488
| 60.97361
|
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