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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
0,
0,
0,
3.5752131345554585,
3.94922348,
-0.09559019294243544,
3.575213134555459,
0,
4.254651792057564,
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3.94922348,
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7.136504532173484,
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6.81975470555783,
3.5891348714928926,
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2.460901900712827,
3.7054120536000323,
5.919207455112781,
6.410125380712828,
4.708301337572662
] |
[
7.150426269110918,
0,
-0.19118038588487135,
-4.836403893899571e-16,
7.89844696,
4.836403893899571e-16,
0,
0,
8.70048397
] |
[
37,
37,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003736352>
|
RbPdI4
|
P2_1/c
|
I-Pd-Rb
| 12
|
# generated using pymatgen
data_RbPdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15298160
_cell_length_b 7.89844696
_cell_length_c 8.70048397
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.53154788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdI4
_chemical_formula_sum 'Rb2 Pd2 I8'
_cell_volume 491.37951765
_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 0.00000000 0.00000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.50000000 1
I I4 1 0.99805302 0.43479630 0.80576700 1
I I5 1 0.50194698 0.93479630 0.19423300 1
I I6 1 0.32781183 0.68843218 0.55934391 1
I I7 1 0.17218817 0.18843218 0.44065609 1
I I8 1 0.00194698 0.56520370 0.19423300 1
I I9 1 0.49805302 0.06520370 0.80576700 1
I I10 1 0.67218817 0.31156782 0.44065609 1
I I11 1 0.82781183 0.81156782 0.55934391 1
| 0.067981
| null | null | -0
| 5,433.454985
| 4.950112
|
[
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2.4278340958466975,
1.6921237633320296,
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2.8859437949188504,
6.392611850540484,
3.2634551516732198,
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1.5551960114894008,
5.890109223870565,
2.186617600235669,
1.5551960114894008,
0.08951023243057138,
0.5279104472047118,
5.099219480265702,
3.445018587979905,
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5.099219480265702,
0.9999279516374745,
4.03650969179536,
4.635350072141363,
1.4439716830994926
] |
[
7.07150184757341,
0,
-3.3555083550975646,
-4.2437686818458955,
6.481517070182569,
-1.116216178978648,
0,
0,
7.82723289
] |
[
37,
37,
46,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003471097>
|
Rb2PdI5
|
I4mm
|
I-Pd-Rb
| 8
|
# generated using pymatgen
data_Rb2PdI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82723289
_cell_length_b 7.82723289
_cell_length_c 7.82723289
_cell_angle_alpha 98.19871536
_cell_angle_beta 115.38487336
_cell_angle_gamma 115.38487336
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdI5
_chemical_formula_sum 'Rb2 Pd1 I5'
_cell_volume 358.75386137
_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 0.50000000 0.73893091 0.23893091 1
Rb Rb1 1 0.50000000 0.23893091 0.73893091 1
Pd Pd2 1 0.00000000 0.01371673 0.01371673 1
I I3 1 1.00000000 0.76005679 0.21326760 1
I I4 1 0.45321081 0.21326760 0.21326760 1
I I5 1 0.54678919 0.76005679 0.76005679 1
I I6 1 0.00000000 0.21326760 0.76005679 1
I I7 1 0.00000000 0.28483563 0.28483563 1
| 0.039287
| null | null | 0.002432
| 5,398.398854
| 9.31988
|
[
2.4561821065002332e-8,
6.449652125687272,
6.269842030314312,
2.6614265630362324,
1.0982818303860782,
2.4456322713073773,
-8.882881898241789e-10,
2.7913776904284417,
7.751429134137512,
2.661426588486341,
4.7565562656449085,
0.9640451674841775,
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4.084456977749558,
1.003495772671707,
2.661426588897833,
3.463476978323791,
7.711978528949982,
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5.279891165903223,
2.6614266147845385,
5.749779158089797,
3.4355831357184665,
0,
0,
0
] |
[
5.32285318,
0,
3.259307554609155e-16,
-2.6614265924019467,
7.54793395607335,
-0.37951021837831156,
0,
0,
9.09498452
] |
[
37,
37,
46,
46,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003317225>
|
Rb2Pd2I5
|
C2/m
|
I-Pd-Rb
| 9
|
# generated using pymatgen
data_Rb2Pd2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32285318
_cell_length_b 8.01239830
_cell_length_c 9.09498452
_cell_angle_alpha 92.71485162
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.40014635
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd2I5
_chemical_formula_sum 'Rb2 Pd2 I5'
_cell_volume 365.40504793
_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 0.42724620 0.85449239 0.72502934 1
Rb Rb1 1 0.57275380 0.14550761 0.27497066 1
Pd Pd2 1 0.18491005 0.36982010 0.86770677 1
Pd Pd3 1 0.81508995 0.63017990 0.13229323 1
I I4 1 0.27056788 0.54113576 0.13291527 1
I I5 1 0.72943212 0.45886424 0.86708473 1
I I6 1 0.11911569 0.23823139 0.59046856 1
I I7 1 0.88088431 0.76176861 0.40953144 1
I I8 1 0.00000000 0.00000000 0.00000000 1
| 0.083841
| null | null | -0.000004
| 5,670.286265
| 6.53664
|
[
3.7296339878071803,
2.2904539329043416,
6.311309808367351,
1.2900314893249702,
0.7922379804437749,
1.9522193240056747,
2.5098327385660752,
1.5413459566740582,
4.131764566186512,
0,
0,
0
] |
[
3.456408708211282,
0,
1.0678260811865128,
1.5632567689208685,
3.0826919133481163,
1.0678260811865128,
0,
0,
6.12787697
] |
[
39,
39,
1,
6
] |
[
1,
1,
1
] |
alex<agm003615694>
|
Y2HC
|
R-3m
|
C-H-Y
| 4
|
# generated using pymatgen
data_Y2HC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61759778
_cell_length_b 3.61759778
_cell_length_c 6.12787697
_cell_angle_alpha 72.83194111
_cell_angle_beta 72.83194111
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HC
_chemical_formula_sum 'Y2 H1 C1'
_cell_volume 65.29279384
_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
Y Y0 1 0.25699551 0.25699551 0.22901346 1
Y Y1 1 0.74300449 0.74300449 0.77098654 1
H H2 1 0.50000000 0.50000000 0.50000000 1
C C3 1 0.00000000 0.00000000 0.00000000 1
| 0.060214
| null | null | 0.005182
| 2,467.125956
| 70.387039
|
[
1.773382197611165,
2.3705609577613282,
4.539829842748509,
5.273559654323609,
3.81158120245473,
7.997170612098736,
2.3830240248204695,
5.4706070863932945,
9.984309116334536,
4.663917827114305,
0.7115350738227642,
2.552691338512709,
1.904529409686686,
2.2086902202950953,
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2.446170288346301,
5.404799295883383,
6.156322624746088,
4.600771563588474,
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6.380677830101159,
5.142412442248089,
3.973451939920964,
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6.712228280925845,
4.659898026214923,
9.853364256535663,
0.33471357100893045,
1.522244134001136,
2.683636198311582,
2.9996307139368046,
0,
0.8639886587013751,
0.782620566490222,
4.618079605607779,
4.506067484320342,
0.26505985757094325,
1.5640625546082798,
6.302955653124154
] |
[
5.999261427873609,
0,
1.7279773174027502,
1.0476804240611652,
6.182142160216059,
3.5858219674444953,
0,
0,
7.22320117
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
1,
1,
6,
6,
6
] |
[
1,
1,
1
] |
alex<agm003354174>
|
Y8H2C3
|
C2/m
|
C-H-Y
| 13
|
# generated using pymatgen
data_Y8H2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24315972
_cell_length_b 7.22320117
_cell_length_c 7.22320117
_cell_angle_alpha 60.23583454
_cell_angle_beta 73.93192364
_cell_angle_gamma 73.93192364
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y8H2C3
_chemical_formula_sum 'Y8 H2 C3'
_cell_volume 267.89615793
_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
Y Y0 1 0.22863581 0.38345300 0.38345300 1
Y Y1 1 0.77136419 0.61654700 0.61654700 1
Y Y2 1 0.24268431 0.88490477 0.88490477 1
Y Y3 1 0.75731569 0.11509523 0.11509523 1
Y Y4 1 0.25506894 0.35726940 0.87425995 1
Y Y5 1 0.25506894 0.87425995 0.35726940 1
Y Y6 1 0.74493106 0.12574005 0.64273060 1
Y Y7 1 0.74493106 0.64273060 0.12574005 1
H H8 1 0.98720832 0.75376753 0.75376753 1
H H9 1 0.01279168 0.24623247 0.24623247 1
C C10 1 0.50000000 0.00000000 0.00000000 1
C C11 1 0.00000000 0.74700314 0.25299686 1
C C12 1 0.00000000 0.25299686 0.74700314 1
| 0.09433
| null | null | -0.000263
| 2,498.742745
| 59.606853
|
[
2.0856685306587166,
0.73653100659594,
1.069250827027717,
2.786816039341283,
3.2806321065959394,
3.264485597972283,
4.521910815658717,
1.8075700934040597,
7.5982220229722826,
0.350573754341283,
4.3516711934040595,
5.402987252027717,
1.1933473357777546,
3.43911942872154,
1.3545836865508032,
3.6791372342222455,
0.8950183287215399,
2.9791527384491974,
3.6295896207777543,
4.1931838712784595,
7.3128891634491975,
1.242894949222245,
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5.688320111550802,
2.2649340594674148,
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3.2517046594485,
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1.8364975405514998,
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4.3805986405515,
2.9726610613087328,
1.5383407797155542,
4.152911615859834,
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3.334143790284446,
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3.9745830647155542,
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0.8979015052844456,
0.935290584140166,
6.300029261482494,
2.998404899914676,
0.5718588220501739,
7.977803682145342,
1.8740796700853242,
3.115959922050174,
5.023405592854658,
0.5621626149146757,
1.9722422779498259,
0.6896691678546586,
4.310321955085324,
4.516343377949825,
3.6440672571453416
] |
[
4.87248457,
0,
2.983536316272684e-16,
-3.1156252688222603e-16,
5.0882022,
3.1156252688222603e-16,
0,
0,
8.66747285
] |
[
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625830
|
Zn(HO)2
|
P2_12_12_1
|
H-O-Zn
| 20
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87248457
_cell_length_b 5.08820220
_cell_length_c 8.66747285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 214.88560554
_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 0.42805031 0.14475270 0.12336362 1
Zn Zn1 1 0.57194969 0.64475270 0.37663638 1
Zn Zn2 1 0.92805031 0.35524730 0.87663638 1
Zn Zn3 1 0.07194969 0.85524730 0.62336362 1
H H4 1 0.24491557 0.67590070 0.15628358 1
H H5 1 0.75508443 0.17590070 0.34371642 1
H H6 1 0.74491557 0.82409930 0.84371642 1
H H7 1 0.25508443 0.32409930 0.65628358 1
H H8 1 0.46484171 0.13906750 0.84296745 1
H H9 1 0.53515829 0.63906750 0.65703255 1
H H10 1 0.96484171 0.36093250 0.15703255 1
H H11 1 0.03515829 0.86093250 0.34296745 1
O O12 1 0.31571999 0.81618447 0.22685884 1
O O13 1 0.68428001 0.31618447 0.27314116 1
O O14 1 0.81571999 0.68381553 0.77314116 1
O O15 1 0.18428001 0.18381553 0.72685884 1
O O16 1 0.61537494 0.11238917 0.92043019 1
O O17 1 0.38462506 0.61238917 0.57956981 1
O O18 1 0.11537494 0.38761083 0.07956981 1
O O19 1 0.88462506 0.88761083 0.42043019 1
| 0
| 2.9697
| null | null | 1,440.095146
| 34.226147
|
[
0,
0,
0,
-1.940978622272383e-16,
1.8734059912217467,
2.68701267832089,
1.6224171799999998,
0.9367029956108733,
2.014156931679111,
-1.940978622272383e-16,
1.8734059912217467,
3.6631302048487555,
1.6224171799999998,
0.9367029956108733,
1.0380394051512454
] |
[
3.24483436,
0,
9.191867641502343e-16,
-1.622417180000001,
2.8101089868326197,
1.986888006368675e-16,
0,
0,
4.70116961
] |
[
30,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-625487
|
Zn(HO)2
|
P-3m1
|
H-O-Zn
| 5
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24483436
_cell_length_b 3.24483436
_cell_length_c 4.70116961
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn1 H2 O2'
_cell_volume 42.86685452
_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 0.00000000 0.00000000 0.00000000 1
H H1 1 0.66666667 0.33333333 0.42843741 1
H H2 1 0.33333333 0.66666667 0.57156259 1
O O3 1 0.66666667 0.33333333 0.22080450 1
O O4 1 0.33333333 0.66666667 0.77919550 1
| 0.080061
| 2.4257
| 45.859461
| null | 1,440.095146
| 39.986748
|
[
2.12038462,
0,
8.08192644556293,
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2.12038462,
3.07409566443707,
2.12038462,
2.12038462,
2.5967222378442765e-16,
2.12038462,
0,
1.9443179423827777,
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2.12038462,
9.211704167617222,
2.12038462,
2.12038462,
5.578011055,
0,
0,
5.578011055
] |
[
4.24076924,
0,
2.5967222378442765e-16,
-2.5967222378442765e-16,
4.24076924,
2.5967222378442765e-16,
0,
0,
11.15602211
] |
[
39,
39,
12,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm003450716>
|
Y2MgSb4
|
P-4m2
|
Mg-Sb-Y
| 7
|
# generated using pymatgen
data_Y2MgSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24076924
_cell_length_b 4.24076924
_cell_length_c 11.15602211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgSb4
_chemical_formula_sum 'Y2 Mg1 Sb4'
_cell_volume 200.63128239
_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
Y Y0 1 0.50000000 0.00000000 0.72444518 1
Y Y1 1 0.00000000 0.50000000 0.27555482 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.17428416 1
Sb Sb4 1 0.00000000 0.50000000 0.82571584 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
| 0.041137
| null | null | 0
| 3,091.312789
| 52.560932
|
[
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3.2708541600000003,
1.3464002416320004,
0.630838916448,
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1.8227337583680001,
2.0880130835519997,
5.66590584,
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[
5.437704,
0,
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5.95784,
3.6481248429160335e-16,
0,
0,
6.338268
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[
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625826
|
Zn(HO)2
|
P2_12_12_1
|
H-O-Zn
| 20
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43770400
_cell_length_b 5.95784000
_cell_length_c 6.33826800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 205.34068078
_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 0.88398800 0.54900000 0.21242400 1
Zn Zn1 1 0.11601200 0.04900000 0.28757600 1
Zn Zn2 1 0.38398800 0.95100000 0.78757600 1
Zn Zn3 1 0.61601200 0.45100000 0.71242400 1
H H4 1 0.33457300 0.40095900 0.27971300 1
H H5 1 0.66542700 0.90095900 0.22028700 1
H H6 1 0.83457300 0.09904100 0.72028700 1
H H7 1 0.16542700 0.59904100 0.77971300 1
H H8 1 0.81659800 0.77551800 0.89793800 1
H H9 1 0.18340200 0.27551800 0.60206200 1
H H10 1 0.31659800 0.72448200 0.10206200 1
H H11 1 0.68340200 0.22448200 0.39793800 1
O O12 1 0.18305400 0.36522600 0.19896600 1
O O13 1 0.81694600 0.86522600 0.30103400 1
O O14 1 0.68305400 0.13477400 0.80103400 1
O O15 1 0.31694600 0.63477400 0.69896600 1
O O16 1 0.85205400 0.61450000 0.89684400 1
O O17 1 0.14794600 0.11450000 0.60315600 1
O O18 1 0.35205400 0.88550000 0.10315600 1
O O19 1 0.64794600 0.38550000 0.39684400 1
| 0.080471
| 2.6221
| null | -0.000002
| 1,440.095146
| 56.778522
|
[
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5.925113754335532
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[
4.94432741,
0,
3.0275273682965114e-16,
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5.2493757,
3.2143155742634484e-16,
0,
0,
8.22562998
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[
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-697146
|
Zn(HO)2
|
P2_12_12_1
|
H-O-Zn
| 20
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94432741
_cell_length_b 5.24937570
_cell_length_c 8.22562998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 213.49320022
_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 0.93338359 0.14802994 0.87413191 1
Zn Zn1 1 0.56661641 0.85197006 0.37413191 1
Zn Zn2 1 0.43338359 0.35197006 0.12586809 1
Zn Zn3 1 0.06661641 0.64802994 0.62586809 1
H H4 1 0.64243980 0.85381207 0.71429660 1
H H5 1 0.85756020 0.14618793 0.21429660 1
H H6 1 0.14243980 0.64618793 0.28570340 1
H H7 1 0.35756020 0.35381207 0.78570340 1
H H8 1 0.80825810 0.43949355 0.38614387 1
H H9 1 0.69174190 0.56050645 0.88614387 1
H H10 1 0.30825810 0.06050645 0.61385613 1
H H11 1 0.19174190 0.93949355 0.11385613 1
O O12 1 0.87381447 0.61380988 0.41516928 1
O O13 1 0.62618553 0.38619012 0.91516928 1
O O14 1 0.37381447 0.88619012 0.58483072 1
O O15 1 0.12618553 0.11380988 0.08483072 1
O O16 1 0.81090719 0.82380419 0.77967660 1
O O17 1 0.68909281 0.17619581 0.27967660 1
O O18 1 0.31090719 0.67619581 0.22032340 1
O O19 1 0.18909281 0.32380419 0.72032340 1
| 0.002351
| 2.8829
| null | null | 1,440.095146
| 33.775089
|
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5.501412859643373,
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[
5.2564605,
0,
3.218653763084748e-16,
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5.8440029,
3.5784197228464245e-16,
0,
0,
6.04620714
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[
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003224777>
|
Zn(HO)2
|
P2_12_12_1
|
H-O-Zn
| 20
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25646050
_cell_length_b 5.84400290
_cell_length_c 6.04620714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn4 H8 O8'
_cell_volume 185.73204917
_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 0.12673614 0.88863707 0.59010513 1
Zn Zn1 1 0.37326386 0.11136293 0.09010513 1
Zn Zn2 1 0.87326386 0.38863707 0.90989487 1
Zn Zn3 1 0.62673614 0.61136293 0.40989487 1
H H4 1 0.19701189 0.29335171 0.42035228 1
H H5 1 0.30298811 0.70664829 0.92035228 1
H H6 1 0.80298811 0.79335171 0.07964772 1
H H7 1 0.69701189 0.20664829 0.57964772 1
H H8 1 0.65147069 0.87949053 0.72188468 1
H H9 1 0.84852931 0.12050947 0.22188468 1
H H10 1 0.34852931 0.37949053 0.77811532 1
H H11 1 0.15147069 0.62050947 0.27811532 1
O O12 1 0.18495582 0.13300506 0.36824638 1
O O13 1 0.31504418 0.86699494 0.86824638 1
O O14 1 0.81504418 0.63300506 0.13175362 1
O O15 1 0.68495582 0.36699494 0.63175362 1
O O16 1 0.74993676 0.88430482 0.58286652 1
O O17 1 0.75006324 0.11569518 0.08286652 1
O O18 1 0.25006324 0.38430482 0.91713348 1
O O19 1 0.24993676 0.61569518 0.41713348 1
| 0.04828
| null | null | -0
| 1,440.095146
| 42.477474
|
[
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[
3.0465908420342016,
0,
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4.701903202789453,
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0,
0,
5.73778262
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[
30,
30,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153131>
|
Zn(HO)2
|
Cm
|
H-O-Zn
| 10
|
# generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15655929
_cell_length_b 5.38094648
_cell_length_c 5.73778262
_cell_angle_alpha 117.45394556
_cell_angle_beta 105.16818670
_cell_angle_gamma 91.63935710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(HO)2
_chemical_formula_sum 'Zn2 H4 O4'
_cell_volume 82.19244657
_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 0.83751231 0.85110494 0.69767566 1
Zn Zn1 1 0.13983666 0.15342929 0.30232434 1
H H2 1 0.46967138 0.30150713 0.00000000 1
H H3 1 0.61985821 0.68232457 0.00000000 1
H H4 1 0.13067155 0.62875688 0.29478338 1
H H5 1 0.83588817 0.33397350 0.70521662 1
O O6 1 0.45665449 0.12050822 0.00000000 1
O O7 1 0.92982440 0.69273964 0.00000000 1
O O8 1 0.21503127 0.60171648 0.46020918 1
O O9 1 0.75482209 0.14150730 0.53979082 1
| 0.065814
| null | null | -0.000002
| 1,440.095146
| 72.205704
|
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0,
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3.5804906693274337,
3.913595610212088,
0.5066107821686264,
6.747644066088519
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[
4.801085604409813,
0,
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4.484236837094364,
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0,
0,
5.77547083
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[
22,
48,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-623024
|
TiCdF6
|
R-3
|
Cd-F-Ti
| 8
|
# generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44342104
_cell_length_b 5.44342104
_cell_length_c 5.77547083
_cell_angle_alpha 61.88430889
_cell_angle_beta 61.88430889
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdF6
_chemical_formula_sum 'Ti1 Cd1 F6'
_cell_volume 124.34129529
_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.22521378 0.66178201 0.22598013 1
F F3 1 0.66178201 0.88702408 0.22598013 1
F F4 1 0.11297592 0.77478622 0.77401987 1
F F5 1 0.33821799 0.11297592 0.77401987 1
F F6 1 0.77478622 0.33821799 0.77401987 1
F F7 1 0.88702408 0.22521378 0.22598013 1
| 0.003922
| 4.3774
| 9.680693
| null | 1,435.481088
| 7.965967
|
[
0,
0,
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] |
[
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0,
2.1747190789543365,
1.0631714579052391,
4.7355298043933445,
2.1747190789543365,
0,
0,
5.36320873
] |
[
22,
48,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003762281>
|
TiCdF6
|
C2/m
|
Cd-F-Ti
| 8
|
# generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31836245
_cell_length_b 5.31836245
_cell_length_c 5.36320873
_cell_angle_alpha 65.86376661
_cell_angle_beta 65.86376661
_cell_angle_gamma 69.53502991
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdF6
_chemical_formula_sum 'Ti1 Cd1 F6'
_cell_volume 123.26510156
_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.71825859 0.15889458 0.28389955 1
F F3 1 0.15889458 0.71825859 0.28389955 1
F F4 1 0.84110542 0.28174141 0.71610045 1
F F5 1 0.28174141 0.84110542 0.71610045 1
F F6 1 0.23720649 0.23720649 0.92130234 1
F F7 1 0.76279351 0.76279351 0.07869766 1
| 0.016244
| null | null | 0
| 1,435.481088
| 9.69256
|
[
0,
0,
0,
3.3803499437860283,
2.3902683680346652,
5.854937849999998,
5.217993696081691,
3.6896787266880207,
5.854937849999999,
1.5427061914903657,
1.09085800938131,
5.854937849999999,
4.299171819933861,
1.09085800938131,
7.446384022593801,
2.4615280676381963,
3.6896787266880207,
4.263491677406196,
2.4615280676381963,
3.6896787266880207,
7.446384022593802,
4.299171819933861,
1.09085800938131,
4.263491677406196
] |
[
5.0705249156790435,
0,
2.9274689249999994,
1.690174971893013,
4.7805367360693305,
2.927468925,
0,
0,
5.854937849999999
] |
[
22,
48,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003269449>
|
TiCdF6
|
Fm-3m
|
Cd-F-Ti
| 8
|
# generated using pymatgen
data_TiCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85493785
_cell_length_b 5.85493785
_cell_length_c 5.85493785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdF6
_chemical_formula_sum 'Ti1 Cd1 F6'
_cell_volume 141.92270202
_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.77181265 0.77181265 0.22818735 1
F F3 1 0.22818735 0.22818735 0.77181265 1
F F4 1 0.22818735 0.77181265 0.77181265 1
F F5 1 0.77181265 0.22818735 0.22818735 1
F F6 1 0.22818735 0.77181265 0.22818735 1
F F7 1 0.77181265 0.22818735 0.77181265 1
| 0
| null | null | 0
| 1,435.481088
| 56.082188
|
[
0,
0,
0,
3.071418765,
3.071418765,
4.691203155,
0,
0,
3.378165415615692,
3.071418765,
3.071418765,
8.069368570615692,
3.071418765,
3.071418765,
1.3130377393843085,
0,
0,
6.004240894384308,
2.141757924650532,
2.141757924650532,
3.276577223646041,
4.001079605349469,
4.001079605349469,
3.2765772236460413,
0.9296608403494684,
5.213176689650531,
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1.3111783508114496,
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4.83165917918855,
5.917075948364186e-16,
1.7602404141885502,
4.38259711581145,
4.691203155,
4.38259711581145,
1.7602404141885504,
4.691203155
] |
[
6.14283753,
0,
3.761403159398367e-16,
-3.761403159398367e-16,
6.14283753,
3.761403159398367e-16,
0,
0,
9.38240631
] |
[
22,
22,
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003503410>
|
TiCd2F6
|
P4_2/mnm
|
Cd-F-Ti
| 18
|
# generated using pymatgen
data_TiCd2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14283753
_cell_length_b 6.14283753
_cell_length_c 9.38240631
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCd2F6
_chemical_formula_sum 'Ti2 Cd4 F12'
_cell_volume 354.03996949
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.00000000 0.00000000 0.36005320 1
Cd Cd3 1 0.50000000 0.50000000 0.86005320 1
Cd Cd4 1 0.50000000 0.50000000 0.13994680 1
Cd Cd5 1 0.00000000 0.00000000 0.63994680 1
F F6 1 0.34865938 0.34865938 0.34922568 1
F F7 1 0.65134062 0.65134062 0.34922568 1
F F8 1 0.15134062 0.84865938 0.84922568 1
F F9 1 0.84865938 0.15134062 0.84922568 1
F F10 1 0.15134062 0.84865938 0.15077432 1
F F11 1 0.84865938 0.15134062 0.15077432 1
F F12 1 0.34865938 0.34865938 0.65077432 1
F F13 1 0.65134062 0.65134062 0.65077432 1
F F14 1 0.21344832 0.21344832 0.00000000 1
F F15 1 0.78655168 0.78655168 0.00000000 1
F F16 1 0.28655168 0.71344832 0.50000000 1
F F17 1 0.71344832 0.28655168 0.50000000 1
| 0.070986
| null | null | -0.000054
| 1,396.095582
| 26.711531
|
[
0,
0,
0,
0,
0,
3.85841524,
3.0601701564524326,
2.802293416430665,
3.8295685221847817,
3.385055610790796,
2.399768382587476,
7.687983762184782,
4.882962306423157,
4.113947312826785,
3.845902266939089,
3.980131842746239,
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7.671650017430474
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[
5.321953382936556,
0,
1.900360902184782,
1.1232723843066739,
5.20206179901814,
1.900360902184782,
0,
0,
7.71683048
] |
[
22,
22,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003758187>
|
TiCdF5
|
C2/c
|
Cd-F-Ti
| 14
|
# generated using pymatgen
data_TiCdF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65106710
_cell_length_b 5.65106710
_cell_length_c 7.71683048
_cell_angle_alpha 70.34939117
_cell_angle_beta 70.34939117
_cell_angle_gamma 72.52545576
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdF5
_chemical_formula_sum 'Ti2 Cd2 F10'
_cell_volume 213.64145773
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1
Cd Cd2 1 0.46131101 0.53868899 0.75000000 1
Cd Cd3 1 0.53868899 0.46131101 0.25000000 1
F F4 1 0.20916985 0.24940255 0.88121632 1
F F5 1 0.71291152 0.31272354 0.52772149 1
F F6 1 0.24940255 0.20916985 0.38121632 1
F F7 1 0.09508490 0.90491510 0.75000000 1
F F8 1 0.68727646 0.28708848 0.97227851 1
F F9 1 0.31272354 0.71291152 0.02772149 1
F F10 1 0.90491510 0.09508490 0.25000000 1
F F11 1 0.75059745 0.79083015 0.61878368 1
F F12 1 0.28708848 0.68727646 0.47227851 1
F F13 1 0.79083015 0.75059745 0.11878368 1
| 0.070811
| null | null | 0.009823
| 1,430.679285
| 54.796349
|
[
4.696542939485755,
2.7115503297716286,
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3.131028626323837,
2.198461266105969e-16,
2.21397157284253,
1.5655143131619182,
2.7115503297716286,
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1.3491862060464825,
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5.423100659543257,
3.877140184762096
] |
[
6.262057252647674,
0,
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5.423100659543257,
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0,
0,
6.64191472
] |
[
62,
62,
62,
31,
31,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002338439>
|
Sm3(GaRu)4
|
I-43m
|
Ga-Ru-Sm
| 11
|
# generated using pymatgen
data_Sm3(GaRu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64191472
_cell_length_b 6.64191472
_cell_length_c 6.64191472
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(GaRu)4
_chemical_formula_sum 'Sm3 Ga4 Ru4'
_cell_volume 225.55787483
_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 0.50000000 0.50000000 0.00000000 1
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.61284689 0.00000000 1
Ga Ga4 1 1.00000000 1.00000000 0.61284689 1
Ga Ga5 1 0.38715311 0.38715311 0.38715311 1
Ga Ga6 1 0.61284689 0.00000000 0.00000000 1
Ru Ru7 1 0.24878502 0.00000000 1.00000000 1
Ru Ru8 1 1.00000000 1.00000000 0.24878502 1
Ru Ru9 1 0.00000000 0.24878502 0.00000000 1
Ru Ru10 1 0.75121498 0.75121498 0.75121498 1
| 0.057317
| null | null | -0
| 4,551.442537
| 117.755836
|
[
2.309984291138422,
2.458232296436985,
1.5084628579342314,
1.1055707715890752,
1.1765230556514488,
4.435728034950169,
1.8208945837897752,
9.028031324445172e-18,
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1.8173776760442166,
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0.4328840330950202,
0.4606652585683359,
1.7368004752169517,
2.9826710296324777,
3.1740900935200975,
4.207390417667449
] |
[
3.6417891675795504,
0,
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3.6347553520884333,
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0,
0,
7.75956623962376
] |
[
40,
40,
23,
23,
32,
32
] |
[
1,
1,
1
] |
mp-10311
|
ZrVGe
|
I4/mmm
|
Ge-V-Zr
| 6
|
# generated using pymatgen
data_ZrVGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75320200
_cell_length_b 3.75320200
_cell_length_c 7.75956624
_cell_angle_alpha 103.99537341
_cell_angle_beta 103.99537341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrVGe
_chemical_formula_sum 'Zr2 V2 Ge2'
_cell_volume 102.71347657
_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 0.67631300 0.67631300 0.35262600 1
Zr Zr1 1 0.32368700 0.32368700 0.64737400 1
V V2 1 0.00000000 0.50000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.00000000 1
Ge Ge4 1 0.12673900 0.12673900 0.25347800 1
Ge Ge5 1 0.87326100 0.87326100 0.74652200 1
| 0
| 0
| 145.782719
| -0
| 2,553.004928
| 143.388443
|
[
2.227979967362233,
1.2898121664069047,
5.486784721776258,
0,
0,
0,
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3.770960542524877,
1.5143080988058932,
2.2279799451412545,
2.2101763865000126,
0.004243680702497598,
1.8218436233707644e-10,
2.850596322431769,
6.996849139879654,
2.227979967541144,
4.089205513663331,
3.841751059621305,
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0.9715671952684506,
3.159341760960847,
2.227979945119525,
1.870177886303124,
2.4917663827854346,
2.039140533007314e-10,
3.190594822628658,
4.509326437796718
] |
[
4.45595989,
0,
2.728488508208746e-16,
-2.227979944676561,
5.060772708931782,
-1.4513177194178488,
0,
0,
8.45241054
] |
[
62,
62,
62,
31,
31,
31,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm003338365>
|
Sm3(Ga2Ru)2
|
C2/m
|
Ga-Ru-Sm
| 9
|
# generated using pymatgen
data_Sm3(Ga2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45595989
_cell_length_b 5.71678565
_cell_length_c 8.45241054
_cell_angle_alpha 104.70661017
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.93745075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(Ga2Ru)2
_chemical_formula_sum 'Sm3 Ga4 Ru2'
_cell_volume 190.60693077
_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 0.62743234 0.25486467 0.69289989 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Sm Sm2 1 0.37256766 0.74513533 0.30710011 1
Ga Ga3 1 0.71836353 0.43672706 0.07549011 1
Ga Ga4 1 0.28163647 0.56327294 0.92450989 1
Ga Ga5 1 0.90401000 0.80801999 0.59325618 1
Ga Ga6 1 0.09599000 0.19198001 0.40674382 1
Ru Ru7 1 0.68477197 0.36954394 0.35825189 1
Ru Ru8 1 0.31522803 0.63045606 0.64174811 1
| 0.031666
| null | null | 0
| 3,803.580256
| 81.438431
|
[
1.4580891674999998,
3.9163613256496768,
3.277713917821277,
4.3742675025,
2.147575667573549,
1.7973670123536,
4.3742675025,
3.3198654874845426,
4.945517859423914,
4.3742675025,
5.453004800897696,
2.3967462098141628,
1.4580891674999998,
2.7440715057386837,
0.12956307075096316,
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5.921780178930464,
4.956105858679597,
1.4580891675,
0.14215681429276217,
0.11897507149528043,
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1.32058121606295,
4.582383647498155,
2.916178335,
1.32058121606295,
4.582383647498156,
2.9161783349999997,
4.743355777160276,
0.4926972826767221,
-2.9044677348582193e-16,
4.743355777160276,
0.49269728267672186
] |
[
5.83235667,
0,
3.571288463700608e-16,
-3.7130905144910246e-16,
6.063936993223226,
-1.085193079825123,
0,
0,
6.16027401
] |
[
62,
62,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002338320>
|
SmGa3Ru2
|
Cmcm
|
Ga-Ru-Sm
| 12
|
# generated using pymatgen
data_SmGa3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83235667
_cell_length_b 6.16027401
_cell_length_c 6.16027401
_cell_angle_alpha 100.14616254
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Ru2
_chemical_formula_sum 'Sm2 Ga6 Ru4'
_cell_volume 217.87067791
_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 0.25000000 0.64584466 0.64584466 1
Sm Sm1 1 0.75000000 0.35415534 0.35415534 1
Ga Ga2 1 0.75000000 0.54747691 0.89925156 1
Ga Ga3 1 0.75000000 0.89925156 0.54747691 1
Ga Ga4 1 0.25000000 0.45252309 0.10074844 1
Ga Ga5 1 0.75000000 0.97655701 0.97655701 1
Ga Ga6 1 0.25000000 0.02344299 0.02344299 1
Ga Ga7 1 0.25000000 0.10074844 0.45252309 1
Ru Ru8 1 0.00000000 0.21777621 0.78222379 1
Ru Ru9 1 0.50000000 0.21777621 0.78222379 1
Ru Ru10 1 0.50000000 0.78222379 0.21777621 1
Ru Ru11 1 1.00000000 0.78222379 0.21777621 1
| 0.028702
| null | null | 0.000072
| 4,416.58183
| 115.095734
|
[
0,
0,
0,
2.040130685,
2.3815024316692672,
-1.3749610700000001,
2.040130685,
4.974455205204334e-17,
2.74992214,
2.040130685,
2.3815024316692672,
1.3749610699999992,
-9.721664433684687e-17,
1.5876682877795114,
2.74992214,
-1.9443328867369374e-16,
3.175336575559023,
-9.807027678832014e-16
] |
[
4.08026137,
0,
2.498439513227547e-16,
-2.9164993301054065e-16,
4.7630048633385345,
-2.7499221400000016,
0,
0,
5.49984428
] |
[
62,
31,
31,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm002275193>
|
SmGa3Ru2
|
P6/mmm
|
Ga-Ru-Sm
| 6
|
# generated using pymatgen
data_SmGa3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08026137
_cell_length_b 5.49984428
_cell_length_c 5.49984428
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Ru2
_chemical_formula_sum 'Sm1 Ga3 Ru2'
_cell_volume 106.88564977
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.00000000 0.66666667 0.33333333 1
Ru Ru5 1 0.00000000 0.33333333 0.66666667 1
| 0.075937
| null | null | -0.000022
| 4,416.58183
| 119.227631
|
[
-9.46527245841248e-16,
3.2196968389325007,
8.303623494644262,
2.788339255,
1.6098484194662501,
3.9330009896442615,
-9.46527245841248e-16,
3.2196968389325007,
4.80824402035574,
2.788339255,
1.6098484194662501,
0.437621515355742,
2.788339254999999,
3.255259549609372,
6.555933757500002,
1.424967866256999,
4.0424024522995134,
2.1853112525000014,
-1.4249678662570004,
4.042402452299515,
2.1853112524999996,
4.2133071212569995,
0.7871428060992368,
6.555933757500002,
1.3633713887430006,
0.7871428060992365,
6.555933757500001,
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1.5742857087893787,
2.1853112525000005,
0,
0,
4.370622505,
0,
0,
0
] |
[
5.576678510000001,
0,
1.5797444509041292e-15,
-2.7883392550000017,
4.829545258398751,
3.4147307435726655e-16,
0,
0,
8.74124501
] |
[
62,
62,
62,
62,
31,
31,
31,
31,
31,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm002276415>
|
Sm2Ga3Ru
|
P6_3/mmc
|
Ga-Ru-Sm
| 12
|
# generated using pymatgen
data_Sm2Ga3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57667851
_cell_length_b 5.57667851
_cell_length_c 8.74124501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga3Ru
_chemical_formula_sum 'Sm4 Ga6 Ru2'
_cell_volume 235.42638934
_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 0.66666667 0.33333333 0.05006398 1
Sm Sm1 1 0.33333333 0.66666667 0.55006398 1
Sm Sm2 1 0.66666667 0.33333333 0.44993602 1
Sm Sm3 1 0.33333333 0.66666667 0.94993602 1
Ga Ga4 1 0.16298488 0.83701512 0.25000000 1
Ga Ga5 1 0.32596975 0.16298488 0.75000000 1
Ga Ga6 1 0.83701512 0.67403025 0.75000000 1
Ga Ga7 1 0.16298488 0.32596975 0.25000000 1
Ga Ga8 1 0.67403025 0.83701512 0.25000000 1
Ga Ga9 1 0.83701512 0.16298488 0.75000000 1
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1
| 0.003697
| null | null | 0.000001
| 3,499.765287
| 103.730125
|
[
2.12548194,
2.156570645,
7.062937627150875,
2.12548194,
0,
1.4264167498275662,
0,
0,
9.30857176013217,
-1.3205186687671965e-16,
2.156570645,
3.867985835609719,
2.12548194,
0,
4.613591961827993,
0,
0,
6.183293078269503,
-1.3205186687671965e-16,
2.156570645,
0.7236109261269422,
2.12548194,
2.156570645,
10.02701500908879
] |
[
4.25096388,
0,
2.6029646544665063e-16,
-2.641037337534393e-16,
4.31314129,
2.641037337534393e-16,
0,
0,
10.80335571
] |
[
62,
62,
62,
62,
31,
31,
31,
44
] |
[
1,
1,
1
] |
alex<agm003553382>
|
Sm4Ga3Ru
|
Pmm2
|
Ga-Ru-Sm
| 8
|
# generated using pymatgen
data_Sm4Ga3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25096388
_cell_length_b 4.31314129
_cell_length_c 10.80335571
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Ga3Ru
_chemical_formula_sum 'Sm4 Ga3 Ru1'
_cell_volume 198.07961206
_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 0.50000000 0.50000000 0.65377257 1
Sm Sm1 1 0.50000000 0.00000000 0.13203460 1
Sm Sm2 1 0.00000000 0.00000000 0.86163707 1
Sm Sm3 1 0.00000000 0.50000000 0.35803559 1
Ga Ga4 1 0.50000000 0.00000000 0.42705175 1
Ga Ga5 1 0.00000000 0.00000000 0.57234930 1
Ga Ga6 1 0.00000000 0.50000000 0.06698020 1
Ru Ru7 1 0.50000000 0.50000000 0.92813893 1
| 0.036383
| null | null | 0.000001
| 3,367.901531
| 75.25943
|
[
1.1479733749999999,
4.973463134766974,
0.16477324229311738,
3.443920125,
2.1872417452330257,
7.161135577706884,
1.1479733749999996,
5.767594185233025,
3.8277276522931176,
3.443920125,
1.3931106947669742,
3.4981811677068837,
1.1479733749999999,
2.8216408137241857,
5.071252909562611,
3.4439201249999996,
6.401993253724186,
5.91761032043739,
3.4439201249999996,
4.339064066275814,
2.25465591043739,
1.147973375,
0.7587116262758145,
1.4082984995626109,
3.4439201249999996,
6.71240300760255,
1.1672467957493313,
3.4439201249999996,
4.0286543123974505,
4.830201205749331,
1.1479733749999999,
3.13205056760255,
2.49570761425067,
1.147973375,
0.4483018723974504,
6.1586620242506696
] |
[
4.5918935,
0,
2.8117238384002683e-16,
-4.3846671554654157e-16,
7.16070488,
4.3846671554654157e-16,
0,
0,
7.32590882
] |
[
62,
62,
62,
62,
31,
31,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002338583>
|
SmGaRu
|
Pnma
|
Ga-Ru-Sm
| 12
|
# generated using pymatgen
data_SmGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59189350
_cell_length_b 7.16070488
_cell_length_c 7.32590882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaRu
_chemical_formula_sum 'Sm4 Ga4 Ru4'
_cell_volume 240.88463057
_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
Sm Sm0 1 0.25000000 0.69454938 0.02249185 1
Sm Sm1 1 0.75000000 0.30545062 0.97750815 1
Sm Sm2 1 0.25000000 0.80545062 0.52249185 1
Sm Sm3 1 0.75000000 0.19454938 0.47750815 1
Ga Ga4 1 0.25000000 0.39404512 0.69223533 1
Ga Ga5 1 0.75000000 0.89404512 0.80776467 1
Ga Ga6 1 0.75000000 0.60595488 0.30776467 1
Ga Ga7 1 0.25000000 0.10595488 0.19223533 1
Ru Ru8 1 0.75000000 0.93739417 0.15933133 1
Ru Ru9 1 0.75000000 0.56260583 0.65933133 1
Ru Ru10 1 0.25000000 0.43739417 0.34066867 1
Ru Ru11 1 0.25000000 0.06260583 0.84066867 1
| 0
| null | null | -0
| 4,381.55552
| 111.419586
|
[
-3.766421052095934e-16,
6.151032370669262,
0.6197523835162692,
4.0732406,
2.5387948771535824,
1.465773905741863,
4.0732406,
3.61223749351568,
-2.0855262892581377,
2.0366202999999996,
4.643980170086004,
2.6812032013104368,
2.0366203,
1.507052200583258,
-0.8700969936895624,
2.0366202999999996,
2.1553502978968782e-17,
1.7401939873791235,
2.0366202999999996,
2.05034412355642,
3.5513001949999987,
0,
0,
0,
2.0366202999999996,
4.100688247112841,
-1.3654780865272424e-15
] |
[
4.0732406,
0,
2.4941405314735223e-16,
-3.766421052095934e-16,
6.151032370669262,
-3.5513001950000027,
0,
0,
7.102600389999999
] |
[
62,
62,
62,
31,
31,
31,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002275906>
|
SmGaRu
|
P-62m
|
Ga-Ru-Sm
| 9
|
# generated using pymatgen
data_SmGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07324060
_cell_length_b 7.10260039
_cell_length_c 7.10260039
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGaRu
_chemical_formula_sum 'Sm3 Ga3 Ru3'
_cell_volume 177.95305849
_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 0.00000000 0.41274289 1.00000000 1
Sm Sm1 1 0.00000000 1.00000000 0.41274289 1
Sm Sm2 1 0.00000000 0.58725711 0.58725711 1
Ga Ga3 1 0.50000000 0.00000000 0.75499199 1
Ga Ga4 1 0.50000000 0.24500801 0.24500801 1
Ga Ga5 1 0.50000000 0.75499199 0.00000000 1
Ru Ru6 1 0.50000000 0.66666667 0.33333333 1
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1
Ru Ru8 1 0.50000000 0.33333333 0.66666667 1
| 0.055303
| null | null | 0.000001
| 4,381.55552
| 114.786232
|
[
3.9266456946051167,
3.4340832754487134,
6.987720453039708,
1.1554460721308948,
1.42757369569708,
2.7153228647089396,
0,
0,
0,
2.2644099215135376,
1.3307400386274832,
5.547606566455665,
2.817681845222474,
3.53091693251831,
4.155436751292984
] |
[
3.859545383166789,
0,
1.5338488706832847,
1.2225463835692225,
4.861656971145793,
2.5464817870653635,
0,
0,
5.62271266
] |
[
62,
62,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm002337903>
|
Sm2GaRu2
|
Immm
|
Ga-Ru-Sm
| 5
|
# generated using pymatgen
data_Sm2GaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15316541
_cell_length_b 5.62271266
_cell_length_c 5.62271266
_cell_angle_alpha 63.07061404
_cell_angle_beta 68.32628692
_cell_angle_gamma 68.32628692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaRu2
_chemical_formula_sum 'Sm2 Ga1 Ru2'
_cell_volume 105.50337524
_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 0.79363933 0.70636067 0.70636067 1
Sm Sm1 1 0.20636067 0.29363933 0.29363933 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.27372150 0.72627850 1
Ru Ru4 1 0.50000000 0.72627850 0.27372150 1
| 0.008892
| null | null | -0.00003
| 4,683.732664
| 118.709511
|
[
3.6424275444405736,
1.4015057676729135,
0.7547645640650935,
0.8518482905719175,
3.4447250427166347,
1.8641944414975087,
-0.8518482867571834,
3.4447250427166347,
5.808769211497509,
1.9387309671114725,
1.4015057676729135,
4.699339334065093,
0.6646090435439483,
0,
1.972287385,
4.916549466456051,
0,
5.9168621550000005,
-1.9496674677452246,
3.4980804931451646,
2.8693666106186053,
0.8409117860643449,
1.348150317244384,
-0.2504076050560032,
4.740246725428614,
1.348150317244384,
3.6941671649439973,
1.9496674716190454,
3.4980804931451646,
6.813941380618605
] |
[
5.58115851,
0,
3.4174739524027555e-16,
-2.79057925231661,
4.846230810389549,
-1.3256157644373983,
0,
0,
7.88914954
] |
[
62,
62,
62,
62,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm003390709>
|
Sm2GaRu2
|
C2/c
|
Ga-Ru-Sm
| 10
|
# generated using pymatgen
data_Sm2GaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58115851
_cell_length_b 5.74722044
_cell_length_c 7.88914954
_cell_angle_alpha 103.33554143
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.04869985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaRu2
_chemical_formula_sum 'Sm4 Ga2 Ru4'
_cell_volume 213.38242175
_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 0.79722680 0.28919501 0.14426473 1
Sm Sm1 1 0.50803179 0.71080499 0.35573527 1
Sm Sm2 1 0.20277320 0.71080499 0.85573527 1
Sm Sm3 1 0.49196821 0.28919501 0.64426473 1
Ga Ga4 1 0.11908084 0.00000000 0.25000000 1
Ga Ga5 1 0.88091916 0.00000000 0.75000000 1
Ru Ru6 1 0.01157709 0.72181467 0.48499721 1
Ru Ru7 1 0.28976242 0.27818533 0.01500279 1
Ru Ru8 1 0.98842291 0.27818533 0.51500279 1
Ru Ru9 1 0.71023758 0.72181467 0.98499721 1
| 0.003645
| null | null | -0.000212
| 4,683.732664
| 106.414635
|
[
0,
0,
0,
2.18396053,
0,
4.837129021949602,
-1.3372901362643284e-16,
2.18396053,
4.837129021949602,
2.18396053,
2.18396053,
2.674580272528657e-16,
-1.3372901362643284e-16,
2.18396053,
2.168890638050398,
2.18396053,
0,
2.168890638050398,
0,
0,
3.50300983
] |
[
4.36792106,
0,
2.674580272528657e-16,
-2.674580272528657e-16,
4.36792106,
2.674580272528657e-16,
0,
0,
7.00601966
] |
[
62,
31,
31,
31,
31,
31,
44
] |
[
1,
1,
1
] |
alex<agm002275295>
|
SmGa5Ru
|
P4/mmm
|
Ga-Ru-Sm
| 7
|
# generated using pymatgen
data_SmGa5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36792106
_cell_length_b 4.36792106
_cell_length_c 7.00601966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa5Ru
_chemical_formula_sum 'Sm1 Ga5 Ru1'
_cell_volume 133.66598795
_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 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.00000000 0.69042470 1
Ga Ga2 1 0.00000000 0.50000000 0.69042470 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
Ga Ga4 1 0.00000000 0.50000000 0.30957530 1
Ga Ga5 1 0.50000000 0.00000000 0.30957530 1
Ru Ru6 1 0.00000000 0.00000000 0.50000000 1
| 0.032347
| null | null | -0.000059
| 3,228.165388
| 75.972786
|
[
2.0251341750109995,
5.271906749999999,
7.325098682187001,
0.9438093249889997,
5.271906749999999,
3.5391931821870006,
3.9127528249889996,
1.75730225,
0.24671231781300038,
4.994077675011,
1.75730225,
4.0326178178130005,
3.903353149867999,
5.271906749999999,
4.673208172035,
5.003477350132,
5.271906749999999,
0.8873026720350007,
2.034533850132,
1.75730225,
2.8986028279650005,
0.9344096498679999,
1.75730225,
6.684508327965,
5.430488617962999,
3.8658821905659995,
6.213662832741001,
3.476341882037,
6.677931309434,
2.4277573327410007,
0.5073983820369999,
0.351277690566,
1.3581481672590001,
2.461545117963,
3.163326809434,
5.1440536672590005,
0.5073983820369997,
3.163326809434,
1.3581481672590003,
2.461545117963,
0.351277690566,
5.1440536672590005,
5.430488617962999,
6.677931309434,
6.213662832741001,
3.476341882037,
3.8658821905659995,
2.4277573327410007
] |
[
5.937887,
0,
3.6359071541243396e-16,
-4.3041491511938836e-16,
7.029209,
4.3041491511938836e-16,
0,
0,
7.571811
] |
[
58,
58,
58,
58,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
mp-1106138
|
CeAlPd2
|
Pnma
|
Al-Ce-Pd
| 16
|
# generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93788700
_cell_length_b 7.02920900
_cell_length_c 7.57181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd2
_chemical_formula_sum 'Ce4 Al4 Pd8'
_cell_volume 316.03715967
_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
Ce Ce0 1 0.34105300 0.75000000 0.96741700 1
Ce Ce1 1 0.15894700 0.75000000 0.46741700 1
Ce Ce2 1 0.65894700 0.25000000 0.03258300 1
Ce Ce3 1 0.84105300 0.25000000 0.53258300 1
Al Al4 1 0.65736400 0.75000000 0.61718500 1
Al Al5 1 0.84263600 0.75000000 0.11718500 1
Al Al6 1 0.34263600 0.25000000 0.38281500 1
Al Al7 1 0.15736400 0.25000000 0.88281500 1
Pd Pd8 1 0.91454900 0.54997400 0.82063100 1
Pd Pd9 1 0.58545100 0.95002600 0.32063100 1
Pd Pd10 1 0.08545100 0.04997400 0.17936900 1
Pd Pd11 1 0.41454900 0.45002600 0.67936900 1
Pd Pd12 1 0.08545100 0.45002600 0.17936900 1
Pd Pd13 1 0.41454900 0.04997400 0.67936900 1
Pd Pd14 1 0.91454900 0.95002600 0.82063100 1
Pd Pd15 1 0.58545100 0.54997400 0.32063100 1
| 0.004873
| 0
| null | 0.008072
| 5,695.833969
| 100.745094
|
[
2.429596707045106,
2.5079227222625686,
2.0801159181440014,
1.435446584586523,
1.4817228457657183,
8.059872559579453,
1.8692162674085528,
3.9896455680282865,
10.49544112572727,
0.6991037342149117,
0.721641664426984,
3.925389708676462,
3.9283486700388917,
1.9948227840141433,
-1.0663579440985356,
3.1659395574167175,
3.268003903601302,
6.214598769046995,
0.902955444500645,
2.9922341760212148,
5.069994238818179,
3.6056679664168136,
3.7219084332490446,
8.683624918976674,
0.2593753252148154,
0.26773713477924227,
1.456363558746781,
2.962087847130984,
0.9974113920070716,
5.069994238905276
] |
[
3.9916540484461533,
0,
-0.7109052960076252,
-0.12661075681452377,
3.9896455680282865,
-0.7109052961818209,
0,
0,
11.561799069912903
] |
[
62,
62,
31,
31,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm003396550>
|
Sm(GaRu)2
|
I4/mmm
|
Ga-Ru-Sm
| 10
|
# generated using pymatgen
data_Sm(GaRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05446524
_cell_length_b 4.05446524
_cell_length_c 11.56179907
_cell_angle_alpha 100.09837802
_cell_angle_beta 100.09837802
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaRu)2
_chemical_formula_sum 'Sm2 Ga4 Ru4'
_cell_volume 184.12494422
_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 0.62860790 0.62860790 0.25721579 1
Sm Sm1 1 0.37139210 0.37139210 0.74278421 1
Ga Ga2 1 1.00000000 0.50000000 0.00000000 1
Ga Ga3 1 0.18087864 0.18087864 0.36175727 1
Ga Ga4 1 0.50000000 0.00000000 0.00000000 1
Ga Ga5 1 0.81912136 0.81912136 0.63824273 1
Ru Ru6 1 0.75000000 0.25000000 0.50000000 1
Ru Ru7 1 0.93289200 0.93289200 0.86578400 1
Ru Ru8 1 0.06710800 0.06710800 0.13421600 1
Ru Ru9 1 0.25000000 0.75000000 0.50000000 1
| 0.058021
| null | null | 0.000419
| 4,773.254382
| 119.639847
|
[
-1.2746425362951432e-16,
2.081649235,
8.045501757555282,
2.081649235,
0,
2.609362092444718,
-1.2746425362951432e-16,
2.081649235,
1.433100284455423,
0,
0,
5.327431925,
2.081649235,
0,
9.221763565544578,
2.081649235,
2.081649235,
5.327431925,
2.081649235,
0,
6.723084305322297,
2.081649235,
2.081649235,
2.5492850725902864e-16,
0,
0,
0,
-1.2746425362951432e-16,
2.081649235,
3.9317795446777026
] |
[
4.16329847,
0,
2.5492850725902864e-16,
-2.5492850725902864e-16,
4.16329847,
2.5492850725902864e-16,
0,
0,
10.65486385
] |
[
62,
62,
31,
31,
31,
31,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002338118>
|
Sm(GaRu)2
|
P4/nmm
|
Ga-Ru-Sm
| 10
|
# generated using pymatgen
data_Sm(GaRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16329847
_cell_length_b 4.16329847
_cell_length_c 10.65486385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(GaRu)2
_chemical_formula_sum 'Sm2 Ga4 Ru4'
_cell_volume 184.68133185
_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 0.75510132 1
Sm Sm1 1 0.50000000 0.00000000 0.24489868 1
Ga Ga2 1 0.00000000 0.50000000 0.13450198 1
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.50000000 0.00000000 0.86549802 1
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1
Ru Ru6 1 0.50000000 0.00000000 0.63098735 1
Ru Ru7 1 0.50000000 0.50000000 0.00000000 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
Ru Ru9 1 0.00000000 0.50000000 0.36901265 1
| 0.086431
| null | null | 0.000166
| 4,773.254382
| 110.580612
|
[
1.940624148693198,
4.591565249697636,
3.1663717532993134,
3.7553702487513907,
1.0080959073862328,
6.688513297784985,
5.484431234634453,
3.2599070291127172,
10.452827019720424,
3.6696851345762598,
6.843376371424121,
6.9306854752347515,
2.798766324481619,
2.1045022699197813,
9.392168673838487,
6.770482151269516,
7.055802664810702,
6.818053818624541,
4.626289058846032,
5.746970008890573,
4.227030099181249,
0.654573232058134,
0.7956696139996514,
6.801144954395196,
4.03769390034784,
6.276815702079622,
10.216164827323496,
3.3873614829798115,
1.5746565767307323,
3.403033945696242,
5.072721094557146,
3.925736139405177,
7.290861295487797,
2.3523342887705057,
3.925736139405177,
6.32833747753194,
0.6669746771931717,
1.5746565767307323,
2.440510127740385,
6.7580807061344785,
6.276815702079622,
11.178688645279353,
3.033410915404722,
4.506072059833404,
8.728991267760811,
6.0628003374257124,
5.728743915201433,
8.818179149009458,
4.391644467922928,
3.3454002189769505,
4.890207505258925,
1.3622550459019385,
2.1227283636089203,
4.801019624010279,
1.3601934028933198,
0,
0.4812619089779286,
4.08058020867996,
0,
1.4437857269337857
] |
[
5.440773611573279,
0,
1.9250476359117143,
1.9842817717543715,
7.851472278810354,
3.042981867108022,
0,
0,
8.65116927
] |
[
62,
62,
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm003345859>
|
Sm2Ga5Ru3
|
Ibam
|
Ga-Ru-Sm
| 20
|
# generated using pymatgen
data_Sm2Ga5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77129326
_cell_length_b 8.65116927
_cell_length_c 8.65116927
_cell_angle_alpha 69.40608314
_cell_angle_beta 70.51526662
_cell_angle_gamma 70.51526662
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga5Ru3
_chemical_formula_sum 'Sm4 Ga10 Ru6'
_cell_volume 369.56136867
_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 0.14340057 0.58480309 0.12839578 1
Sm Sm1 1 0.64340057 0.12839578 0.58480309 1
Sm Sm2 1 0.85659943 0.41519691 0.87160422 1
Sm Sm3 1 0.35659943 0.87160422 0.41519691 1
Ga Ga4 1 0.41665050 0.26803919 0.89865982 1
Ga Ga5 1 0.91665050 0.89865982 0.26803919 1
Ga Ga6 1 0.58334950 0.73196081 0.10134018 1
Ga Ga7 1 0.08334950 0.10134018 0.73196081 1
Ga Ga8 1 0.45055558 0.79944442 0.79944442 1
Ga Ga9 1 0.54944442 0.20055558 0.20055558 1
Ga Ga10 1 0.75000000 0.50000000 0.50000000 1
Ga Ga11 1 0.25000000 0.50000000 0.50000000 1
Ga Ga12 1 0.04944442 0.20055558 0.20055558 1
Ga Ga13 1 0.95055558 0.79944442 0.79944442 1
Ru Ru14 1 0.34822314 0.57391428 0.72963945 1
Ru Ru15 1 0.84822314 0.72963945 0.57391428 1
Ru Ru16 1 0.65177686 0.42608572 0.27036055 1
Ru Ru17 1 0.15177686 0.27036055 0.42608572 1
Ru Ru18 1 0.25000000 0.00000000 0.00000000 1
Ru Ru19 1 0.75000000 1.00000000 0.00000000 1
| 0.01849
| null | null | -0.000193
| 4,220.567532
| 111.259438
|
[
2.903302215,
1.1645705970745601,
3.163048048980805,
0.9677674049999997,
4.600977738558137,
3.431786440669028,
0.9677674049999999,
1.5693836983463039,
-0.08726894227941615,
2.9033022149999996,
4.196164637286392,
6.68210343192925,
2.9033022149999996,
3.769502414041935,
1.1231055608090699,
0.9677674049999999,
1.9960459215907613,
5.471728928840764,
0.9677674049999997,
5.126765131706176,
0.01767121125061475,
2.903302215,
0.6387832039265203,
6.577163278399219
] |
[
3.87106962,
0,
2.3703465097047806e-16,
-3.530380157280966e-16,
5.765548335632697,
-2.043910190350167,
0,
0,
8.63874468
] |
[
62,
62,
62,
62,
31,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm003629100>
|
Sm2GaRu
|
P2_1/m
|
Ga-Ru-Sm
| 8
|
# generated using pymatgen
data_Sm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87106962
_cell_length_b 6.11711668
_cell_length_c 8.63874468
_cell_angle_alpha 109.51962245
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2GaRu
_chemical_formula_sum 'Sm4 Ga2 Ru2'
_cell_volume 192.80675179
_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 0.75000000 0.20198783 0.41393665 1
Sm Sm1 1 0.25000000 0.79801217 0.58606335 1
Sm Sm2 1 0.25000000 0.27220025 0.05430001 1
Sm Sm3 1 0.75000000 0.72779975 0.94569999 1
Ga Ga4 1 0.75000000 0.65379773 0.28469523 1
Ga Ga5 1 0.25000000 0.34620227 0.71530477 1
Ru Ru6 1 0.25000000 0.88920686 0.21243019 1
Ru Ru7 1 0.75000000 0.11079314 0.78756981 1
| 0.019621
| null | null | 0.000099
| 3,972.882402
| 77.950981
|
[
-0.0004711556311385611,
0.7587647741160821,
1.6562643625,
2.8115699901975346,
4.397982152394023,
4.968793087500001,
0.6032459875471233,
3.6854143018889585,
0.36264954976014635,
0.6032459875471233,
3.6854143018889585,
2.9498791752398543,
2.207852847019273,
1.4713326246211464,
6.262407900239854,
2.207852847019273,
1.4713326246211464,
3.6751782747601465,
2.823052576361343,
3.0799535289366484,
1.6562643625000004,
-0.011953741794947327,
2.0767933975734567,
4.9687930875
] |
[
4.44702565,
0,
2.723017863999339e-16,
-1.6359268154336037,
5.156746926510105,
3.312680650254186e-16,
0,
0,
6.62505745
] |
[
62,
62,
31,
31,
31,
31,
44,
44
] |
[
1,
1,
1
] |
alex<agm002275004>
|
SmGa2Ru
|
P2_1/m
|
Ga-Ru-Sm
| 8
|
# generated using pymatgen
data_SmGa2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44702565
_cell_length_b 5.41001806
_cell_length_c 6.62505745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.60111381
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2Ru
_chemical_formula_sum 'Sm2 Ga4 Ru2'
_cell_volume 151.92704908
_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 0.05402250 0.14714020 0.25000000 1
Sm Sm1 1 0.94597750 0.85285980 0.75000000 1
Ga Ga2 1 0.39856013 0.71467814 0.05473908 1
Ga Ga3 1 0.39856013 0.71467814 0.44526092 1
Ga Ga4 1 0.60143987 0.28532186 0.94526092 1
Ga Ga5 1 0.60143987 0.28532186 0.55473908 1
Ru Ru6 1 0.85453460 0.59726676 0.25000000 1
Ru Ru7 1 0.14546540 0.40273324 0.75000000 1
| 0.032575
| null | null | -0.000175
| 3,938.904921
| 101.731979
|
[
2.8346331299999994,
3.7818927316538966,
-1.0093857298147194e-15,
0.9448777099999999,
1.8909463658269483,
3.2752151799999987,
2.83463313,
0.7563436394608661,
5.171230435254425,
2.83463313,
0.81625035199682,
1.3446127681366753,
2.8346331299999994,
4.100245106023159,
3.3098023366088976,
0.9448777099999996,
4.91649545801998,
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4.856588745484026,
1.9306024118633232,
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5.207816451538327,
-0.967008035194493,
0.9448777099999998,
3.9063843958537885,
1.7183901828759671,
0.9448777099999999,
2.231477347569576,
-0.7513821476814768
] |
[
3.77951084,
0,
2.314282926274362e-16,
-3.473612121403939e-16,
5.672839097480845,
-3.275215180000002,
0,
0,
6.55043036
] |
[
59,
59,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625447
|
Pr(HO)3
|
P6_3/m
|
H-O-Pr
| 14
|
# generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77951084
_cell_length_b 6.55043036
_cell_length_c 6.55043036
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(HO)3
_chemical_formula_sum 'Pr2 H6 O6'
_cell_volume 140.44487451
_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
Pr Pr0 1 0.75000000 0.33333333 0.66666667 1
Pr Pr1 1 0.25000000 0.66666667 0.33333333 1
H H2 1 0.75000000 0.27721463 0.13332718 1
H H3 1 0.75000000 0.86667282 0.14388745 1
H H4 1 0.75000000 0.85611255 0.72278537 1
H H5 1 0.25000000 0.72278537 0.86667282 1
H H6 1 0.25000000 0.13332718 0.85611255 1
H H7 1 0.25000000 0.14388745 0.27721463 1
O O8 1 0.75000000 0.39336165 0.08197353 1
O O9 1 0.75000000 0.91802647 0.31138812 1
O O10 1 0.75000000 0.68861188 0.60663835 1
O O11 1 0.25000000 0.60663835 0.91802647 1
O O12 1 0.25000000 0.08197353 0.68861188 1
O O13 1 0.25000000 0.31138812 0.39336165 1
| 0
| 3.7453
| null | null | 2,439.378214
| 64.697937
|
[
-2.3335555383918306e-16,
3.810985404145167,
0.08121121773198625,
1.8852954999999998,
1.944484093137855,
3.372047079394325,
-4.918737569874641e-17,
0.803290805691773,
5.217086082801102,
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0.8096648114574552,
1.6041407815904487,
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1.8852954999999998,
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1.9632601159210565,
1.8852955,
1.605642404783751,
0.0420469405090011,
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0.5075438104075326,
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1.6957562103384147,
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4.112051672017233,
1.8852954999999998,
5.223827019973432,
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1.8852954999999998,
3.9638240976532773,
1.7811653335638853,
1.8852954999999998,
2.2716200602115872,
-0.6659675209585032
] |
[
3.770591,
0,
2.3088210995219087e-16,
-3.5066962078569023e-16,
5.726869510945361,
-3.20206031328166,
0,
0,
6.59709241
] |
[
59,
59,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625452
|
Pr(HO)3
|
Pm
|
H-O-Pr
| 14
|
# generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77059100
_cell_length_b 6.56126700
_cell_length_c 6.59709241
_cell_angle_alpha 119.21083286
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(HO)3
_chemical_formula_sum 'Pr2 H6 O6'
_cell_volume 142.45551989
_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
Pr Pr0 1 0.00000000 0.66545700 0.33530600 1
Pr Pr1 1 0.50000000 0.33953700 0.67594400 1
H H2 1 0.00000000 0.14026700 0.85889800 1
H H3 1 0.00000000 0.14138000 0.31178100 1
H H4 1 0.00000000 0.71810000 0.85999300 1
H H5 1 0.50000000 0.86407000 0.14627300 1
H H6 1 0.50000000 0.85885900 0.71446300 1
H H7 1 0.50000000 0.28037000 0.14245800 1
O O8 1 0.00000000 0.08862500 0.69299800 1
O O9 1 0.00000000 0.31017700 0.40759800 1
O O10 1 0.00000000 0.60778900 0.91831800 1
O O11 1 0.50000000 0.91216100 0.31139600 1
O O12 1 0.50000000 0.69214500 0.60594200 1
O O13 1 0.50000000 0.39666000 0.09158000 1
| 0.003389
| 4.112
| null | 0
| 2,439.378214
| 62.189888
|
[
0.9346937499999998,
3.849635948892842,
0.05664482620131816,
2.80408125,
1.8853554982982987,
3.344099539452768,
0.9346937499999998,
4.043490129790797,
3.371648199198758,
0.9346937499999999,
0.9140085269046409,
1.4551679038526046,
0.93469375,
0.8185782692233803,
5.31132529047717,
2.80408125,
1.6915013174003437,
0.02909616645532923,
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4.8209829202865,
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2.80408125,
2.287923222933881,
0.7978698467555574,
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5.234217729013857,
1.0654469369839377,
2.8040812499999994,
3.9670771037484225,
-1.6895473959605174
] |
[
3.738775,
0,
2.2893394182410726e-16,
-3.511669459470039e-16,
5.734991447191141,
-3.1759289843459135,
0,
0,
6.57667335
] |
[
59,
59,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-626361
|
Pr(HO)3
|
P2_1/m
|
H-O-Pr
| 14
|
# generated using pymatgen
data_Pr(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73877500
_cell_length_b 6.55565800
_cell_length_c 6.57667335
_cell_angle_alpha 118.97684847
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(HO)3
_chemical_formula_sum 'Pr2 H6 O6'
_cell_volume 141.01599507
_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
Pr Pr0 1 0.25000000 0.67125400 0.33276700 1
Pr Pr1 1 0.75000000 0.32874600 0.66723300 1
H H2 1 0.25000000 0.70505600 0.85314500 1
H H3 1 0.25000000 0.15937400 0.29822500 1
H H4 1 0.25000000 0.14273400 0.87652800 1
H H5 1 0.75000000 0.29494400 0.14685500 1
H H6 1 0.75000000 0.84062600 0.70177500 1
H H7 1 0.75000000 0.85726600 0.12347200 1
O O8 1 0.25000000 0.60105900 0.68603000 1
O O9 1 0.25000000 0.08731900 0.39725500 1
O O10 1 0.25000000 0.30826800 0.92285700 1
O O11 1 0.75000000 0.39894100 0.31397000 1
O O12 1 0.75000000 0.91268100 0.60274500 1
O O13 1 0.75000000 0.69173200 0.07714300 1
| 0.00291
| 4.131
| null | 0.000001
| 2,439.378214
| 63.467377
|
[
2.4759928621957807,
3.3158552162712778,
1.8469596929660235,
1.2321855671719342,
1.1145330612712774,
4.6358171639049575,
0.055563827648841504,
2.494627947910595,
0.20904623209285114,
3.652614601718873,
0.2933057929105947,
6.27373062477813,
1.016813562786081,
3.3170468359802223,
3.82552918032761,
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1.1157246809802221,
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0.2240783252748122,
3.2465420975239065,
0.8430436801104838,
3.4841001040929025,
1.0452199425239062,
5.6397331767604975
] |
[
3.708178429367715,
0,
-0.9856221031290189,
-2.695842131012904e-16,
4.40264431,
2.695842131012904e-16,
0,
0,
7.46839896
] |
[
59,
59,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154013>
|
PrHO2
|
Cmc2_1
|
H-O-Pr
| 8
|
# generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83693083
_cell_length_b 4.40264431
_cell_length_c 7.46839896
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.88487834
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHO2
_chemical_formula_sum 'Pr2 H2 O4'
_cell_volume 121.92751805
_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
Pr Pr0 1 0.66771136 0.75315083 0.33542273 1
Pr Pr1 1 0.33228864 0.25315083 0.66457727 1
H H2 1 0.01498413 0.56662037 0.02996826 1
H H3 1 0.98501587 0.06662037 0.97003174 1
O O4 1 0.27420837 0.75342149 0.54841674 1
O O5 1 0.72579163 0.25342149 0.45158326 1
O O6 1 0.06042814 0.73740731 0.12085629 1
O O7 1 0.93957186 0.23740731 0.87914371 1
| 0.035928
| null | null | 0
| 2,618.832987
| 51.081192
|
[
2.92222563,
2.8352910441714774,
1.0270069685950018,
0.9740752099999999,
1.4174724984497682,
3.927123486191989,
0.9740752099999997,
4.141769057351818,
-0.9394222770339482,
2.92222563,
0.11116750890539737,
5.893495328901306,
0.9740752099999997,
3.2396658384145707,
2.3725190884682306,
2.92222563,
1.0132707278426456,
2.5815539633991267,
0.9740752099999997,
3.2037301405455922,
-0.6787376365762011,
2.92222563,
1.0492064257116238,
5.632810688443558
] |
[
3.89630084,
0,
2.3857961761105716e-16,
-2.6041725764218178e-16,
4.252936566257216,
-1.410968938132643,
0,
0,
6.36504199
] |
[
59,
59,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154010>
|
PrHO2
|
P2_1/m
|
H-O-Pr
| 8
|
# generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89630084
_cell_length_b 4.48088192
_cell_length_c 6.36504199
_cell_angle_alpha 108.35395818
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHO2
_chemical_formula_sum 'Pr2 H2 O4'
_cell_volume 105.47333065
_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
Pr Pr0 1 0.75000000 0.66670735 0.30913432 1
Pr Pr1 1 0.25000000 0.33329265 0.69086568 1
H H2 1 0.25000000 0.97386100 0.06828947 1
H H3 1 0.75000000 0.02613900 0.93171053 1
O O4 1 0.25000000 0.76174798 0.54160237 1
O O5 1 0.75000000 0.23825202 0.45839763 1
O O6 1 0.25000000 0.75329836 0.06035199 1
O O7 1 0.75000000 0.24670164 0.93964801 1
| 0
| null | null | 0.000011
| 2,618.832987
| 61.317543
|
[
2.8130137185533513,
1.8441963463625972,
4.496879263159211,
0,
0,
0,
1.6076529242492412,
1.053968428793983,
1.801353506820903,
4.018374512857462,
2.634424263931212,
7.192405019497519
] |
[
4.022058715918746,
0,
1.8095423631592107,
1.603968721187957,
3.6883926927251953,
1.8095423631592114,
0,
0,
5.3746738
] |
[
58,
13,
46,
46
] |
[
1,
1,
1
] |
alex<agm002250236>
|
CeAlPd2
|
R-3m
|
Al-Ce-Pd
| 4
|
# generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41037412
_cell_length_b 4.41037412
_cell_length_c 5.37467380
_cell_angle_alpha 65.77680459
_cell_angle_beta 65.77680459
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd2
_chemical_formula_sum 'Ce1 Al1 Pd2'
_cell_volume 79.73292004
_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
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.71424723 0.71424723 0.85725831 1
Pd Pd3 1 0.28575277 0.28575277 0.14274169 1
| 0.02476
| null | null | 0.008661
| 5,695.833969
| 101.580246
|
[
-2.2410883812394334e-16,
3.659975076568634,
5.652343343172264,
1.87473919,
1.4359116134313665,
2.779140443172264,
1.87473919,
0.9358607117135719,
5.527436363644331,
-2.547281249339156e-16,
4.160025978286429,
2.6542334636443323,
1.87473919,
0.10637928451482882,
4.955068889386638,
-1.6287150639560227e-16,
2.6598935547620712,
3.5338169512393076,
-3.055192136724715e-16,
4.989507405485171,
2.081865989386638,
1.8747391899999999,
2.4359931352379296,
0.6606140512393082
] |
[
3.74947838,
0,
2.295893348269602e-16,
-3.1203306618630506e-16,
5.09588669,
3.1203306618630506e-16,
0,
0,
5.7464058
] |
[
59,
59,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154012>
|
PrHO2
|
Pmn2_1
|
H-O-Pr
| 8
|
# generated using pymatgen
data_PrHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74947838
_cell_length_b 5.09588669
_cell_length_c 5.74640580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHO2
_chemical_formula_sum 'Pr2 H2 O4'
_cell_volume 109.79609850
_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
Pr Pr0 1 0.00000000 0.71822144 0.98363108 1
Pr Pr1 1 0.50000000 0.28177856 0.48363108 1
H H2 1 0.50000000 0.18365022 0.96189454 1
H H3 1 0.00000000 0.81634978 0.46189454 1
O O4 1 0.50000000 0.02087552 0.86229011 1
O O5 1 0.00000000 0.52196874 0.61496126 1
O O6 1 0.00000000 0.97912448 0.36229011 1
O O7 1 0.50000000 0.47803126 0.11496126 1
| 0.054608
| null | null | 0.000018
| 2,618.832987
| 63.64312
|
[
2.0687625,
0,
3.622507395,
0,
0,
0,
2.0687625,
3.3406563371610387,
-1.0821512430303066,
2.0687625,
1.6128956048320469,
1.1474973867352338,
-1.0570728247142574e-16,
1.726330931416687,
4.947979757458127,
-3.03405126564133e-16,
4.954981742905391,
0.13273254648125973,
2.0687624999999996,
5.068417069490031,
3.9332149172041526
] |
[
4.137525,
0,
2.5335033738210765e-16,
-4.0911240903555874e-16,
6.681312674322077,
-2.1643024860606137,
0,
0,
7.24501479
] |
[
20,
67,
67,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-675701
|
Ca(HoSe2)2
|
P2/m
|
Ca-Ho-Se
| 7
|
# generated using pymatgen
data_Ca(HoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13752500
_cell_length_b 7.02311500
_cell_length_c 7.24501479
_cell_angle_alpha 107.94888759
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(HoSe2)2
_chemical_formula_sum 'Ca1 Ho2 Se4'
_cell_volume 200.28190042
_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
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.50000000 0.24140400 0.23049900 1
Se Se4 1 0.00000000 0.25838200 0.76013600 1
Se Se5 1 0.00000000 0.74161800 0.23986400 1
Se Se6 1 0.50000000 0.75859600 0.76950100 1
| 0.011355
| 1.1428
| null | -0.000003
| 2,453.82531
| 38.619904
|
[
2.025444954519563,
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10.477518045,
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5.169891151945562,
3.4925060150000005,
-2.08253630026029e-8,
1.7946549022071894,
5.995108279029332,
2.025444973700287,
4.885480448125299,
12.980120309029333,
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2.025444955,
0,
6.98501203
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[
4.05088991,
0,
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6.680135350332488,
4.274290829393916e-16,
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0,
13.97002406
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[
20,
20,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003453409>
|
Ca(HoSe2)2
|
Cmcm
|
Ca-Ho-Se
| 14
|
# generated using pymatgen
data_Ca(HoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05088991
_cell_length_b 6.98044666
_cell_length_c 13.97002406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.86752283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(HoSe2)2
_chemical_formula_sum 'Ca2 Ho4 Se8'
_cell_volume 378.03573688
_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 0.61303994 0.22607988 0.75000000 1
Ca Ca1 1 0.38696006 0.77392012 0.25000000 1
Ho Ho2 1 0.13432773 0.26865547 0.42914087 1
Ho Ho3 1 0.86567227 0.73134453 0.92914087 1
Ho Ho4 1 0.13432773 0.26865547 0.07085913 1
Ho Ho5 1 0.86567227 0.73134453 0.57085913 1
Se Se6 1 0.77345374 0.54690748 0.11771013 1
Se Se7 1 0.77345374 0.54690748 0.38228987 1
Se Se8 1 0.22654626 0.45309252 0.88228987 1
Se Se9 1 0.22654626 0.45309252 0.61771013 1
Se Se10 1 0.95799829 0.91599657 0.75000000 1
Se Se11 1 0.04200171 0.08400343 0.25000000 1
Se Se12 1 0.50000000 1.00000000 0.00000000 1
Se Se13 1 0.50000000 1.00000000 0.50000000 1
| 0.026041
| null | null | 0
| 2,453.82531
| 35.600853
|
[
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[
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[
20,
20,
67,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003429404>
|
Ca2HoSe3
|
Immm
|
Ca-Ho-Se
| 6
|
# generated using pymatgen
data_Ca2HoSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13490917
_cell_length_b 5.86303073
_cell_length_c 7.19198289
_cell_angle_alpha 114.05471029
_cell_angle_beta 106.70634332
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2HoSe3
_chemical_formula_sum 'Ca2 Ho1 Se3'
_cell_volume 151.11925376
_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
Ca Ca0 1 0.83170438 0.83170438 0.66340877 1
Ca Ca1 1 0.16829562 0.16829562 0.33659123 1
Ho Ho2 1 0.50000000 0.50000000 1.00000000 1
Se Se3 1 0.83791060 0.33791060 0.67582119 1
Se Se4 1 0.16208940 0.66208940 0.32417881 1
Se Se5 1 0.50000000 0.00000000 0.00000000 1
| 0.018365
| null | null | -0.000041
| 2,244.119448
| 40.890469
|
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[
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[
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67,
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67,
34,
34,
34,
34,
34,
34,
34,
34
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[
1,
1,
1
] |
alex<agm003384317>
|
Ca3(HoSe2)4
|
C2/m
|
Ca-Ho-Se
| 15
|
# generated using pymatgen
data_Ca3(HoSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17864059
_cell_length_b 8.20448496
_cell_length_c 8.20448496
_cell_angle_alpha 90.18636522
_cell_angle_beta 119.67893588
_cell_angle_gamma 119.67893588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(HoSe2)4
_chemical_formula_sum 'Ca3 Ho4 Se8'
_cell_volume 392.41445289
_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
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ca Ca1 1 0.50000000 0.50000000 1.00000000 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1
Ho Ho4 1 0.00000000 0.00000000 0.50000000 1
Ho Ho5 1 0.00000000 0.00000000 0.00000000 1
Ho Ho6 1 0.00000000 0.50000000 0.00000000 1
Se Se7 1 0.49069016 0.24131778 0.24131778 1
Se Se8 1 0.00000000 0.24822587 0.75177413 1
Se Se9 1 0.99450427 0.24747871 0.24747871 1
Se Se10 1 0.50000000 0.24789918 0.75210082 1
Se Se11 1 0.50000000 0.75210082 0.24789918 1
Se Se12 1 0.00549573 0.75252129 0.75252129 1
Se Se13 1 0.00000000 0.75177413 0.24822587 1
Se Se14 1 0.50930984 0.75868222 0.75868222 1
| 0.021487
| null | null | -0
| 2,426.745078
| 48.537441
|
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[
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[
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75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-675733
|
Y5(ReO6)2
|
C2/m
|
O-Re-Y
| 19
|
# generated using pymatgen
data_Y5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68993400
_cell_length_b 6.86129013
_cell_length_c 7.56995884
_cell_angle_alpha 106.24047281
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.49666285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(ReO6)2
_chemical_formula_sum 'Y5 Re2 O12'
_cell_volume 255.91526601
_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
Y Y0 1 0.31377100 0.62754200 0.17475000 1
Y Y1 1 0.30344000 0.60688000 0.64086600 1
Y Y2 1 0.69656000 0.39312000 0.35913400 1
Y Y3 1 0.68622900 0.37245800 0.82525000 1
Y Y4 1 0.00000000 0.00000000 0.50000000 1
Re Re5 1 0.78566700 0.00000000 0.00000000 1
Re Re6 1 0.21433300 0.00000000 0.00000000 1
O O7 1 0.99929500 0.99859000 0.20606200 1
O O8 1 0.49905500 0.99811000 0.82316900 1
O O9 1 0.59404200 0.69224500 0.42608100 1
O O10 1 0.09820300 0.69224500 0.42608100 1
O O11 1 0.08915300 0.67052800 0.91622200 1
O O12 1 0.58137500 0.67052800 0.91622200 1
O O13 1 0.91084700 0.32947200 0.08377800 1
O O14 1 0.41862500 0.32947200 0.08377800 1
O O15 1 0.90179700 0.30775500 0.57391900 1
O O16 1 0.40595800 0.30775500 0.57391900 1
O O17 1 0.50094500 0.00189000 0.17683100 1
O O18 1 0.00070500 0.00141000 0.79393800 1
| 0
| 0
| null | 0.003962
| 2,458.766985
| 158.843155
|
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[
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[
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75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003687674>
|
Y6ReO12
|
R-3
|
O-Re-Y
| 19
|
# generated using pymatgen
data_Y6ReO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50023896
_cell_length_b 6.50023896
_cell_length_c 6.50023896
_cell_angle_alpha 98.74698572
_cell_angle_beta 98.74698572
_cell_angle_gamma 98.74698572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6ReO12
_chemical_formula_sum 'Y6 Re1 O12'
_cell_volume 263.95350164
_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
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Y Y0 1 0.14379429 0.31500073 0.60982100 1
Y Y1 1 0.68499927 0.39017900 0.85620571 1
Y Y2 1 0.39017900 0.85620571 0.68499927 1
Y Y3 1 0.85620571 0.68499927 0.39017900 1
Y Y4 1 0.31500073 0.60982100 0.14379429 1
Y Y5 1 0.60982100 0.14379429 0.31500073 1
Re Re6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.43198889 0.17692772 0.59166331 1
O O8 1 0.17692772 0.59166331 0.43198889 1
O O9 1 0.59166331 0.43198889 0.17692772 1
O O10 1 0.56801111 0.82307228 0.40833669 1
O O11 1 0.82307228 0.40833669 0.56801111 1
O O12 1 0.40833669 0.56801111 0.82307228 1
O O13 1 0.03618338 0.92556826 0.70540786 1
O O14 1 0.29459214 0.96381662 0.07443174 1
O O15 1 0.07443174 0.29459214 0.96381662 1
O O16 1 0.96381662 0.07443174 0.29459214 1
O O17 1 0.70540786 0.03618338 0.92556826 1
O O18 1 0.92556826 0.70540786 0.03618338 1
| 0
| null | null | 0.003789
| 2,300.713542
| 145.794586
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[
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[
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[
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75,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003758309>
|
YReO5
|
C2/c
|
O-Re-Y
| 14
|
# generated using pymatgen
data_YReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51457952
_cell_length_b 5.51457952
_cell_length_c 7.56524034
_cell_angle_alpha 69.84879572
_cell_angle_beta 69.84879572
_cell_angle_gamma 70.86531792
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReO5
_chemical_formula_sum 'Y2 Re2 O10'
_cell_volume 196.96958303
_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
Y Y0 1 0.44969322 0.55030678 0.25000000 1
Y Y1 1 0.55030678 0.44969322 0.75000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.75563404 0.79440420 0.11633877 1
O O5 1 0.69778073 0.27653246 0.46261433 1
O O6 1 0.79440420 0.75563404 0.61633877 1
O O7 1 0.07402518 0.92597482 0.25000000 1
O O8 1 0.72346754 0.30221927 0.03738567 1
O O9 1 0.27653246 0.69778073 0.96261433 1
O O10 1 0.92597482 0.07402518 0.75000000 1
O O11 1 0.20559580 0.24436596 0.38366123 1
O O12 1 0.30221927 0.72346754 0.53738567 1
O O13 1 0.24436596 0.20559580 0.88366123 1
| 0.007448
| null | null | 0.000075
| 2,493.979849
| 132.850006
|
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0,
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-1.6071877589337986,
4.964487465241791,
-2.8959561522608586,
0,
0,
6.149221269109324
] |
[
28,
28,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-636519
|
Ni(RhO2)2
|
I4_1/amd
|
Ni-O-Rh
| 14
|
# generated using pymatgen
data_Ni(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96789329
_cell_length_b 5.96789329
_cell_length_c 6.14922127
_cell_angle_alpha 119.02924757
_cell_angle_beta 119.02924757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(RhO2)2
_chemical_formula_sum 'Ni2 Rh4 O8'
_cell_volume 159.29857350
_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 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Rh Rh2 1 0.12500000 0.37500000 0.75000000 1
Rh Rh3 1 0.62500000 0.37500000 0.25000000 1
Rh Rh4 1 0.62500000 0.37500000 0.75000000 1
Rh Rh5 1 0.62500000 0.87500000 0.25000000 1
O O6 1 0.39361450 0.63384800 0.78722900 1
O O7 1 0.84661900 0.60638550 0.21277100 1
O O8 1 0.36615200 0.60638550 0.21277100 1
O O9 1 0.85638550 0.11615200 0.71277100 1
O O10 1 0.85638550 0.59661900 0.71277100 1
O O11 1 0.40338100 0.14361450 0.28722900 1
O O12 1 0.39361450 0.15338100 0.78722900 1
O O13 1 0.88384800 0.14361450 0.28722900 1
| 0.085591
| 0
| null | -0
| 5,377.522511
| 183.339828
|
[
-3.009205818094128,
4.332995097023386,
5.091986346699024,
0.5147814520735862,
3.0872794675083775,
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3.129128149502655,
1.24597149950531,
-2.2456336521497047,
-1.2639976659491297,
3.7431711693293614,
2.1388563723732323,
3.120822101671244,
1.2402029890540287,
0.7895890099976428,
0.45796117741687725,
1.2459714496766865,
2.246234912155294,
4.010506127379338,
0.1379553821891343,
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2.421271772688671,
2.4774599104728794,
-0.7113247477260345,
1.3927573268897013,
0.12991134791172948,
3.71371011422239
] |
[
5.317709614532711,
0,
-2.9278440594161617,
-3.4605298516054352,
4.982862518060036,
-0.21475720097347722,
0,
0,
6.07044532
] |
[
28,
28,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003215134>
|
Ni(RhO2)2
|
I4_1md
|
Ni-O-Rh
| 14
|
# generated using pymatgen
data_Ni(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07044532
_cell_length_b 6.07044532
_cell_length_c 6.07044532
_cell_angle_alpha 92.02740470
_cell_angle_beta 118.83646239
_cell_angle_gamma 118.83646239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(RhO2)2
_chemical_formula_sum 'Ni2 Rh4 O8'
_cell_volume 160.85111454
_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 0.00000000 0.13042050 0.13042050 1
Ni Ni1 1 0.50000000 0.88042050 0.38042050 1
Rh Rh2 1 0.75115766 0.50110631 0.74994866 1
Rh Rh3 1 0.25115766 0.49994866 0.75110631 1
Rh Rh4 1 0.74884234 0.49994866 0.24879100 1
Rh Rh5 1 0.24884234 0.99879100 0.74994866 1
O O6 1 0.77219603 0.74451006 0.51670610 1
O O7 1 0.22112449 0.72392837 0.50280388 1
O O8 1 0.22780397 0.74451006 0.97231403 1
O O9 1 0.72112449 0.25280388 0.97392837 1
O O10 1 0.72780397 0.72231403 0.99451006 1
O O11 1 0.27219603 0.26670610 0.99451006 1
O O12 1 0.77887551 0.28167939 0.50280388 1
O O13 1 0.27887551 0.25280388 0.53167939 1
| 0.062044
| null | null | 0.024826
| 5,377.522511
| 191.990356
|
[
1.546075745,
1.546075745,
3.73791123,
1.546075745,
1.546075745,
1.8933967123536096e-16,
0,
0,
5.9969032292384785,
0,
0,
1.4789192307615215
] |
[
3.09215149,
0,
1.8933967123536096e-16,
-1.8933967123536096e-16,
3.09215149,
1.8933967123536096e-16,
0,
0,
7.47582246
] |
[
58,
13,
46,
46
] |
[
1,
1,
1
] |
alex<agm001148773>
|
CeAlPd2
|
P4/mmm
|
Al-Ce-Pd
| 4
|
# generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09215149
_cell_length_b 3.09215149
_cell_length_c 7.47582246
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd2
_chemical_formula_sum 'Ce1 Al1 Pd2'
_cell_volume 71.47933505
_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
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 0.80217304 1
Pd Pd3 1 0.00000000 0.00000000 0.19782696 1
| 0.084905
| null | null | 0.004014
| 5,695.833969
| 118.575867
|
[
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2.3247088224282466,
5.3757259482371325,
0,
0,
3.80589382,
5.104565836481582,
2.8991243375717533,
2.1879652175578967,
2.5607209425800495,
0.2872077575717532,
1.5457838911346464,
2.555095593020544,
2.61191658,
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0,
0,
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2.01622284849037,
1.627027486188463,
1.0309155338995968,
4.600623838670287,
1.700627730172186,
0.9198389754085895,
7.307891559128275
] |
[
5.110191186041088,
0,
-0.04809647420497115,
-3.1986752793369015e-16,
5.22383316,
3.1986752793369015e-16,
0,
0,
7.61178764
] |
[
28,
28,
28,
28,
28,
28,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003579362>
|
Ni3RhO6
|
P2_1/c
|
Ni-O-Rh
| 20
|
# generated using pymatgen
data_Ni3RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11041752
_cell_length_b 5.22383316
_cell_length_c 7.61178764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53924472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3RhO6
_chemical_formula_sum 'Ni6 Rh2 O12'
_cell_volume 203.19504343
_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 0.00110081 0.44501973 0.70624394 1
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.99889919 0.55498027 0.29375606 1
Ni Ni3 1 0.50110081 0.05498027 0.20624394 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.49889919 0.94501973 0.79375606 1
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.16720859 0.67608506 0.53782160 1
O O9 1 0.18161123 0.69734848 0.89358040 1
O O10 1 0.14006064 0.90221912 0.23284401 1
O O11 1 0.85993936 0.09778088 0.76715599 1
O O12 1 0.81838877 0.30265152 0.10641960 1
O O13 1 0.83279141 0.32391494 0.46217840 1
O O14 1 0.66720859 0.82391494 0.03782160 1
O O15 1 0.68161123 0.80265152 0.39358040 1
O O16 1 0.64006064 0.59778088 0.73284401 1
O O17 1 0.35993936 0.40221912 0.26715599 1
O O18 1 0.31838877 0.19734848 0.60641960 1
O O19 1 0.33279141 0.17608506 0.96217840 1
| 0.087801
| null | null | 0.029643
| 3,027.777859
| 164.229874
|
[
6.915695245358652,
0.7622394256026093,
-0.00046530059460957814,
2.337412824572361,
3.979009594166697,
2.5759399692401637,
-1.3638304034000464,
5.6713009115255675,
3.905413796781942,
-0.4867912105861596,
2.4545307429614796,
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3.7012432279724043,
3.216770168564088,
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3.7012432279724057,
1.8822726018971933e-16,
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4.8070319697164425,
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2.6007200800420422,
1.576429612317224,
5.06850468384478,
0.6160500885220458,
5.5092024373172235
] |
[
7.402486455944811,
0,
-2.658947655083556,
-3.701243227972409,
6.433540337128176,
-2.6032989974582215,
0,
0,
7.86554565
] |
[
58,
58,
58,
58,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-676072
|
Ce2PbSe4
|
I-42d
|
Ce-Pb-Se
| 14
|
# generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86554565
_cell_length_b 7.86554565
_cell_length_c 7.86554565
_cell_angle_alpha 109.75811359
_cell_angle_beta 109.32796490
_cell_angle_gamma 109.32796490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PbSe4
_chemical_formula_sum 'Ce4 Pb2 Se8'
_cell_volume 374.59028162
_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
Ce Ce0 1 0.38152100 0.12500000 0.00652100 1
Ce Ce1 1 0.11847900 0.99347900 0.37500000 1
Ce Ce2 1 0.61847900 0.62500000 0.74347900 1
Ce Ce3 1 0.88152100 0.25652100 0.87500000 1
Pb Pb4 1 0.50000000 0.75000000 0.25000000 1
Pb Pb5 1 1.00000000 0.50000000 0.50000000 1
Se Se6 1 0.59575600 0.22976400 0.48258100 1
Se Se7 1 0.09575600 0.73258100 0.97976400 1
Se Se8 1 0.75281700 0.02023600 0.11599200 1
Se Se9 1 0.90424400 0.88400800 0.63682500 1
Se Se10 1 0.25281700 0.36599200 0.77023600 1
Se Se11 1 0.40424400 0.88682500 0.63400800 1
Se Se12 1 0.74718300 0.51741900 0.11317500 1
Se Se13 1 0.24718300 0.36317500 0.26741900 1
| 0.022614
| 1.2038
| null | 0.010678
| 2,292.841279
| 45.144009
|
[
-5.784029536493684e-12,
1.8668871981477748,
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2.11098899998407,
5.141590599694395,
13.474309250021156,
-5.784029536493684e-12,
1.8668871981477748,
0.9792197999788467,
2.11098899998407,
5.141590599694395,
8.205984324978846,
2.110988999995162,
1.561529362360907,
10.8401467875,
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5.4469484354812625,
3.6133822625000005,
2.110989021098157,
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1.6731824380622455,
2.110989021098157,
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8.899946963062245,
2.1109890210898157,
6.479328683168726,
10.8401467875,
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0.5291491146734429,
3.6133822625,
2.110989,
0,
1.292607960942636e-16,
2.110989,
0,
7.226764525
] |
[
4.221978,
0,
2.585215921885272e-16,
-2.1109890000217137,
7.008477797842169,
4.481899255593157e-16,
0,
0,
14.45352905
] |
[
58,
58,
58,
58,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003453363>
|
Ce2PbSe4
|
Cmcm
|
Ce-Pb-Se
| 14
|
# generated using pymatgen
data_Ce2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22197800
_cell_length_b 7.31949695
_cell_length_c 14.45352905
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.76256729
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PbSe4
_chemical_formula_sum 'Ce4 Pb2 Se8'
_cell_volume 427.67470795
_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
Ce Ce0 1 0.13318778 0.26637556 0.43225047 1
Ce Ce1 1 0.86681222 0.73362444 0.93225047 1
Ce Ce2 1 0.13318778 0.26637556 0.06774953 1
Ce Ce3 1 0.86681222 0.73362444 0.56774953 1
Pb Pb4 1 0.61140289 0.22280578 0.75000000 1
Pb Pb5 1 0.38859711 0.77719422 0.25000000 1
Se Se6 1 0.77017742 0.54035483 0.11576290 1
Se Se7 1 0.77017742 0.54035483 0.38423710 1
Se Se8 1 0.22982258 0.45964517 0.88423710 1
Se Se9 1 0.22982258 0.45964517 0.61576290 1
Se Se10 1 0.96224936 0.92449871 0.75000000 1
Se Se11 1 0.03775064 0.07550129 0.25000000 1
Se Se12 1 0.50000000 1.00000000 0.00000000 1
Se Se13 1 0.50000000 1.00000000 0.50000000 1
| 0.065469
| null | null | 0.009388
| 2,292.841279
| 37.803276
|
[
2.054285869939515,
1.7286821923974827,
10.5276514875,
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5.53512236095643,
3.5092171625000006,
2.047663787342811e-8,
1.8925987313474233,
6.067773499178787,
2.0542858492692067,
5.37120582200649,
13.086207824178787,
2.047663787342811e-8,
1.8925987313474233,
0.9506608258212137,
2.0542858492692067,
5.37120582200649,
7.9690951508212144,
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10.527651487500002,
2.0533329509192002e-8,
0.2723453833831294,
3.5092171625,
2.05428587,
0,
1.257887307614568e-16,
2.05428587,
0,
7.018434325
] |
[
4.10857174,
0,
2.515774615229136e-16,
-2.054285870254156,
7.263804553353913,
4.622248701855577e-16,
0,
0,
14.03686865
] |
[
58,
58,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003453364>
|
Ce(PbSe2)2
|
Cmcm
|
Ce-Pb-Se
| 14
|
# generated using pymatgen
data_Ce(PbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10857174
_cell_length_b 7.54870499
_cell_length_c 14.03686865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.79150154
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PbSe2)2
_chemical_formula_sum 'Ce2 Pb4 Se8'
_cell_volume 418.91437218
_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
Ce Ce0 1 0.61899289 0.23798578 0.75000000 1
Ce Ce1 1 0.38100711 0.76201422 0.25000000 1
Pb Pb2 1 0.13027600 0.26055199 0.43227401 1
Pb Pb3 1 0.86972400 0.73944801 0.93227401 1
Pb Pb4 1 0.13027600 0.26055199 0.06772599 1
Pb Pb5 1 0.86972400 0.73944801 0.56772599 1
Se Se6 1 0.78873248 0.57746496 0.12923325 1
Se Se7 1 0.78873248 0.57746496 0.37076675 1
Se Se8 1 0.21126752 0.42253504 0.87076675 1
Se Se9 1 0.21126752 0.42253504 0.62923325 1
Se Se10 1 0.98125325 0.96250651 0.75000000 1
Se Se11 1 0.01874675 0.03749349 0.25000000 1
Se Se12 1 0.50000000 0.00000000 1.00000000 1
Se Se13 1 0.50000000 0.00000000 0.50000000 1
| 0.085896
| null | null | 0
| 2,045.571697
| 35.074211
|
[
3.864050205932704,
6.275540955808633,
6.876438705845969,
0.1581992209327039,
8.085211077705367,
4.6148873650652105,
4.565996786703228,
5.280812709299448,
2.424973888472748,
0.8601458017032279,
3.523962167746869,
4.620516407368553,
0.15819922093270422,
2.529233921237684,
0.16905158999533257,
3.8640502059327044,
0.7195637993409499,
2.4306029307760904,
7.38620823520187,
7.215648957463558,
0.007001983935525075,
3.6803572502018698,
1.5891259195827585,
7.038488311905776,
6.095080339166368,
5.556766152344415,
5.013089454493255,
2.3892293541663676,
6.109597187605443,
4.322214496736099,
5.785753995086694,
7.991186471652867,
2.266307723046556,
2.079903010086693,
3.9635062148613858,
7.299714405716393,
5.623823723382291,
8.727807937458616,
-1.8827485995007163,
2.9246308411178883,
6.7727237887485074,
0.5605271800763428,
6.630481826117888,
2.03205108829781,
6.484963115764959,
1.9179727383822915,
0.07696693958770037,
8.928238895342018,
5.7857539950866945,
4.841268662184931,
-0.25422410987509225,
2.0799030100866935,
0.8135884053934497,
4.7791825727947455,
6.095080339166368,
2.6951776894408734,
2.723275799105202,
2.389229354166368,
3.248008724701902,
2.032400841348046
] |
[
7.41170197,
0,
4.538358546897316e-16,
-5.391369685193901e-16,
8.804774877046317,
-1.9789344641586997,
0,
0,
9.02442476
] |
[
58,
58,
58,
58,
58,
58,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003575321>
|
Ce3PbSe6
|
Cmc2_1
|
Ce-Pb-Se
| 20
|
# generated using pymatgen
data_Ce3PbSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41170197
_cell_length_b 9.02442476
_cell_length_c 9.02442476
_cell_angle_alpha 102.66712881
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3PbSe6
_chemical_formula_sum 'Ce6 Pb2 Se12'
_cell_volume 588.91922578
_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
Ce Ce0 1 0.52134452 0.71274292 0.91827573 1
Ce Ce1 1 0.02134452 0.91827573 0.71274292 1
Ce Ce2 1 0.61605240 0.59976692 0.40023308 1
Ce Ce3 1 0.11605240 0.40023308 0.59976692 1
Ce Ce4 1 0.02134452 0.28725708 0.08172427 1
Ce Ce5 1 0.52134452 0.08172427 0.28725708 1
Pb Pb6 1 0.99656034 0.81951544 0.18048456 1
Pb Pb7 1 0.49656034 0.18048456 0.81951544 1
Se Se8 1 0.82235907 0.63110826 0.69389590 1
Se Se9 1 0.32235907 0.69389590 0.63110826 1
Se Se10 1 0.78062421 0.90759691 0.45015418 1
Se Se11 1 0.28062421 0.45015418 0.90759691 1
Se Se12 1 0.75877629 0.99125850 0.00874150 1
Se Se13 1 0.39459639 0.76921033 0.23078967 1
Se Se14 1 0.89459639 0.23078967 0.76921033 1
Se Se15 1 0.25877629 0.00874150 0.99125850 1
Se Se16 1 0.78062421 0.54984582 0.09240309 1
Se Se17 1 0.28062421 0.09240309 0.54984582 1
Se Se18 1 0.82235907 0.30610410 0.36889174 1
Se Se19 1 0.32235907 0.36889174 0.30610410 1
| 0.006062
| null | null | 0.006927
| 2,339.202839
| 50.047749
|
[
-1.3548676139477984,
1.9255333786378859,
2.331462533795531,
0,
0,
0,
0.013413225427878261,
2.8883000679568287,
-0.023081541175489138,
1.3682808393756765,
0.9627666893189427,
2.35454407502898
] |
[
4.091429292699151,
0,
-2.3314625337375716,
-2.709735227895597,
3.8510667572757717,
-0.04616308240893818,
0,
0,
4.70908815
] |
[
22,
49,
79,
79
] |
[
1,
1,
1
] |
mp-621348
|
TiInAu2
|
Fm-3m
|
Au-In-Ti
| 4
|
# generated using pymatgen
data_TiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70908815
_cell_length_b 4.70908815
_cell_length_c 4.70908815
_cell_angle_alpha 90.56167820
_cell_angle_beta 119.67624651
_cell_angle_gamma 119.67624651
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInAu2
_chemical_formula_sum 'Ti1 In1 Au2'
_cell_volume 74.19812275
_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 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.50000000 0.75000000 0.25000000 1
Au Au3 1 0.50000000 0.25000000 0.75000000 1
| 0.064266
| 0
| 122.2597
| null | 1,257.875535
| 124.209976
|
[
1.56951664,
1.56951664,
1.9221035293845087e-16,
1.56951664,
1.56951664,
3.84289063,
0,
0,
5.9261556885339814,
0,
0,
1.759625571466018
] |
[
3.13903328,
0,
1.9221035293845087e-16,
-1.9221035293845087e-16,
3.13903328,
1.9221035293845087e-16,
0,
0,
7.68578126
] |
[
22,
49,
79,
79
] |
[
1,
1,
1
] |
alex<agm001115907>
|
TiInAu2
|
P4/mmm
|
Au-In-Ti
| 4
|
# generated using pymatgen
data_TiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13903328
_cell_length_b 3.13903328
_cell_length_c 7.68578126
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInAu2
_chemical_formula_sum 'Ti1 In1 Au2'
_cell_volume 75.73207571
_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 0.50000000 0.50000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.00000000 0.00000000 0.77105443 1
Au Au3 1 0.00000000 0.00000000 0.22894557 1
| 0.069471
| null | null | 0.010107
| 1,257.875535
| 104.213005
|
[
0,
0,
0,
0,
0,
8.130916328700437,
0,
0,
4.288963401299562,
1.496509525,
1.496509525,
10.272985529812065,
1.496509525,
1.496509525,
2.146894200187935,
1.496509525,
1.496509525,
6.209939865
] |
[
2.99301905,
0,
1.8326955996847759e-16,
-1.8326955996847759e-16,
2.99301905,
1.8326955996847759e-16,
0,
0,
12.41987973
] |
[
22,
22,
22,
49,
49,
79
] |
[
1,
1,
1
] |
alex<agm003416030>
|
Ti3In2Au
|
P4/mmm
|
Au-In-Ti
| 6
|
# generated using pymatgen
data_Ti3In2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99301905
_cell_length_b 2.99301905
_cell_length_c 12.41987973
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3In2Au
_chemical_formula_sum 'Ti3 In2 Au1'
_cell_volume 111.25930768
_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
Ti Ti1 1 0.00000000 0.00000000 0.65466949 1
Ti Ti2 1 0.00000000 0.00000000 0.34533051 1
In In3 1 0.50000000 0.50000000 0.82714050 1
In In4 1 0.50000000 0.50000000 0.17285950 1
Au Au5 1 0.50000000 0.50000000 0.50000000 1
| 0.022507
| null | null | 0.001281
| 1,553.831328
| 112.631485
|
[
1.501194295,
1.501194295,
1.9110704856372198,
1.501194295,
1.501194295,
6.174226116761407,
1.501194295,
1.501194295,
10.43943247,
1.501194295,
1.501194295,
14.704638823238593,
1.501194295,
1.501194295,
18.96779445436278,
0,
0,
4.0392638371925385,
0,
0,
8.304368510358874,
0,
0,
12.574496429641126,
0,
0,
16.83960110280746,
0,
0,
0
] |
[
3.00238859,
0,
1.8384327882700175e-16,
-1.8384327882700175e-16,
3.00238859,
1.8384327882700175e-16,
0,
0,
20.87886494
] |
[
22,
22,
22,
22,
22,
49,
49,
49,
49,
79
] |
[
1,
1,
1
] |
alex<agm003638566>
|
Ti5In4Au
|
P4/mmm
|
Au-In-Ti
| 10
|
# generated using pymatgen
data_Ti5In4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00238859
_cell_length_b 3.00238859
_cell_length_c 20.87886494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5In4Au
_chemical_formula_sum 'Ti5 In4 Au1'
_cell_volume 188.20912940
_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 0.50000000 0.50000000 0.09153134 1
Ti Ti1 1 0.50000000 0.50000000 0.29571656 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.70428344 1
Ti Ti4 1 0.50000000 0.50000000 0.90846866 1
In In5 1 0.00000000 0.00000000 0.19346185 1
In In6 1 0.00000000 0.00000000 0.39774042 1
In In7 1 0.00000000 0.00000000 0.60225958 1
In In8 1 0.00000000 0.00000000 0.80653815 1
Au Au9 1 0.00000000 0.00000000 0.00000000 1
| 0.015164
| null | null | -0.000174
| 1,673.16971
| 104.259872
|
[
2.060179255,
0,
1.2614959651527643e-16,
-1.337833628390556e-16,
2.18484812,
1.337833628390556e-16,
0,
0,
2.18484812,
2.060179255,
2.18484812,
2.1848481200000003
] |
[
4.12035851,
0,
2.5229919303055286e-16,
-2.675667256781112e-16,
4.36969624,
2.675667256781112e-16,
0,
0,
4.36969624
] |
[
22,
49,
49,
79
] |
[
1,
1,
1
] |
alex<agm001228879>
|
TiIn2Au
|
P4/mmm
|
Au-In-Ti
| 4
|
# generated using pymatgen
data_TiIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12035851
_cell_length_b 4.36969624
_cell_length_c 4.36969624
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiIn2Au
_chemical_formula_sum 'Ti1 In2 Au1'
_cell_volume 78.67513568
_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 0.50000000 0.00000000 0.00000000 1
In In1 1 0.00000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| 0.036477
| null | null | 0.000068
| 1,544.515849
| 91.09481
|
[
2.2160492949999995,
1.27943665700573,
2.340812397500001,
-9.781841481260046e-16,
2.5588733140114606,
7.022437192500001,
0,
0,
0,
0,
0,
4.681624795,
-9.781841481260046e-16,
2.5588733140114606,
0.7087858217385327,
2.2160492949999995,
1.27943665700573,
5.390410616738534,
-9.781841481260046e-16,
2.5588733140114606,
3.9728389732614677,
2.2160492949999995,
1.27943665700573,
8.654463768261468
] |
[
4.43209859,
0,
1.2555113479927881e-15,
-2.2160492950000013,
3.8383099710171904,
2.713877675874499e-16,
0,
0,
9.36324959
] |
[
58,
58,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002197387>
|
CeAlPd2
|
P6_3/mmc
|
Al-Ce-Pd
| 8
|
# generated using pymatgen
data_CeAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43209859
_cell_length_b 4.43209859
_cell_length_c 9.36324959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd2
_chemical_formula_sum 'Ce2 Al2 Pd4'
_cell_volume 159.28543130
_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
Ce Ce0 1 0.33333333 0.66666667 0.75000000 1
Ce Ce1 1 0.66666667 0.33333333 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.66666667 0.33333333 0.92430130 1
Pd Pd5 1 0.33333333 0.66666667 0.42430130 1
Pd Pd6 1 0.66666667 0.33333333 0.57569870 1
Pd Pd7 1 0.33333333 0.66666667 0.07569870 1
| 0.010174
| null | null | 0.005412
| 5,695.833969
| 100.092323
|
[
-1.2729690564441084e-16,
2.078916235,
1.2729690564441084e-16,
2.078916235,
0,
1.2729690564441084e-16,
2.078916235,
2.078916235,
2.1051913250000003,
0,
0,
2.105191325
] |
[
4.15783247,
0,
2.545938112888217e-16,
-2.545938112888217e-16,
4.15783247,
2.545938112888217e-16,
0,
0,
4.21038265
] |
[
22,
22,
49,
79
] |
[
1,
1,
1
] |
alex<agm001228224>
|
Ti2InAu
|
P4/mmm
|
Au-In-Ti
| 4
|
# generated using pymatgen
data_Ti2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15783247
_cell_length_b 4.15783247
_cell_length_c 4.21038265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InAu
_chemical_formula_sum 'Ti2 In1 Au1'
_cell_volume 72.78728824
_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 0.50000000 0.00000000 1
Ti Ti1 1 0.50000000 0.00000000 0.00000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.50000000 1
| 0.018004
| null | null | 0.022272
| 1,422.700738
| 115.877708
|
[
0,
0,
6.340850773633852,
0,
0,
1.974912106366147,
1.476752755,
1.476752755,
4.15788144,
1.476752755,
1.476752755,
1.8085005345427854e-16
] |
[
2.95350551,
0,
1.8085005345427854e-16,
-1.8085005345427854e-16,
2.95350551,
1.8085005345427854e-16,
0,
0,
8.31576288
] |
[
22,
22,
49,
79
] |
[
1,
1,
1
] |
alex<agm001115908>
|
Ti2InAu
|
P4/mmm
|
Au-In-Ti
| 4
|
# generated using pymatgen
data_Ti2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95350551
_cell_length_b 2.95350551
_cell_length_c 8.31576288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InAu
_chemical_formula_sum 'Ti2 In1 Au1'
_cell_volume 72.54001964
_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 0.76250981 1
Ti Ti1 1 0.00000000 0.00000000 0.23749019 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
| 0.042572
| null | null | 0.003252
| 1,422.700738
| 122.339684
|
[
1.6163576749999997,
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6.336564145505373,
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2.5311765005053735,
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0,
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2.816003068251368,
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2.8160030682513675,
6.621390713251368
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[
3.23271535,
0,
1.9794672529660077e-16,
-4.660255798964135e-16,
7.61077529,
4.660255798964135e-16,
0,
0,
7.61077529
] |
[
22,
22,
22,
22,
49,
49,
79,
79,
79,
79
] |
[
1,
1,
1
] |
alex<agm002358562>
|
Ti2InAu2
|
P4/mbm
|
Au-In-Ti
| 10
|
# generated using pymatgen
data_Ti2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23271535
_cell_length_b 7.61077529
_cell_length_c 7.61077529
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2InAu2
_chemical_formula_sum 'Ti4 In2 Au4'
_cell_volume 187.25148251
_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
Ti Ti0 1 0.50000000 0.66742199 0.83257801 1
Ti Ti1 1 0.50000000 0.83257801 0.33257801 1
Ti Ti2 1 0.50000000 0.33257801 0.16742199 1
Ti Ti3 1 0.50000000 0.16742199 0.66742199 1
In In4 1 0.00000000 0.50000000 0.50000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Au Au6 1 0.00000000 0.62999787 0.12999787 1
Au Au7 1 0.00000000 0.87000213 0.62999787 1
Au Au8 1 0.00000000 0.12999787 0.37000213 1
Au Au9 1 0.00000000 0.37000213 0.87000213 1
| 0.057373
| null | null | 0.010879
| 1,284.967138
| 113.61731
|
[
3.4049128520549856,
2.9520696152443184,
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3.575787843030092,
1.4821773401956753,
2.9481711684511405,
5.280421002702865,
0.2722490157618362
] |
[
6.80982570410997,
0,
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5.904139230488638,
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0,
0,
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[
70,
70,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-676154
|
Yb(DyS2)2
|
I-42d
|
Dy-S-Yb
| 14
|
# generated using pymatgen
data_Yb(DyS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22699331
_cell_length_b 7.22699331
_cell_length_c 7.22699331
_cell_angle_alpha 109.56255806
_cell_angle_beta 109.42557123
_cell_angle_gamma 109.42557123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(DyS2)2
_chemical_formula_sum 'Yb2 Dy4 S8'
_cell_volume 290.56964321
_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
Yb Yb0 1 0.50000000 0.75000000 0.25000000 1
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1
Dy Dy2 1 0.62274721 0.62500000 0.74774721 1
Dy Dy3 1 0.87725279 0.25225279 0.87500000 1
Dy Dy4 1 0.37725279 0.12500000 0.00225279 1
Dy Dy5 1 0.12274721 0.99774721 0.37500000 1
S S6 1 0.39435916 0.87981087 0.63010860 1
S S7 1 0.89435916 0.88010860 0.62981087 1
S S8 1 0.25029772 0.37018913 0.26454828 1
S S9 1 0.10564084 0.73545172 0.98574944 1
S S10 1 0.75029772 0.51454828 0.12018913 1
S S11 1 0.60564084 0.23574944 0.48545172 1
S S12 1 0.24970228 0.36989140 0.76425056 1
S S13 1 0.74970228 0.01425056 0.11989140 1
| 0.009018
| 2.1483
| null | null | 2,669.940923
| 56.477104
|
[
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5.6049216634377625,
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1.8897619348963501,
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3.493808534170626,
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2.675363435034113,
1.373175695914615,
2.4844437916060333,
5.0880296307406825,
3.5760092699734938
] |
[
4.601509146088425,
0,
-1.0614496377856166,
-1.8327579737372004,
7.271883820470986,
-0.43342088989283745,
0,
0,
7.5118007
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[
3,
3,
15,
15,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004975667>
|
LiP2HO6
|
C2/c
|
H-Li-O-P
| 20
|
# generated using pymatgen
data_LiP2HO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72234706
_cell_length_b 7.51180070
_cell_length_c 7.51180070
_cell_angle_alpha 93.30772717
_cell_angle_beta 102.98944945
_cell_angle_gamma 102.98944945
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2HO6
_chemical_formula_sum 'Li2 P4 H2 O12'
_cell_volume 251.35717026
_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
Li Li0 1 0.25000000 0.20660426 0.79339574 1
Li Li1 1 0.75000000 0.79339574 0.20660426 1
P P2 1 0.65494141 0.61325989 0.78462170 1
P P3 1 0.84505859 0.21537830 0.38674011 1
P P4 1 0.34505859 0.38674011 0.21537830 1
P P5 1 0.15494141 0.78462170 0.61325989 1
H H6 1 0.25000000 0.67233570 0.32766430 1
H H7 1 0.75000000 0.32766430 0.67233570 1
O O8 1 0.78749101 0.71239214 0.97055749 1
O O9 1 0.71250899 0.02944251 0.28760786 1
O O10 1 0.21250899 0.28760786 0.02944251 1
O O11 1 0.28749101 0.97055749 0.71239214 1
O O12 1 0.61788204 0.40458479 0.75913280 1
O O13 1 0.88211796 0.24086720 0.59541521 1
O O14 1 0.38211796 0.59541521 0.24086720 1
O O15 1 0.11788204 0.75913280 0.40458479 1
O O16 1 0.31860045 0.63209486 0.69968522 1
O O17 1 0.18139955 0.30031478 0.36790514 1
O O18 1 0.68139955 0.36790514 0.30031478 1
O O19 1 0.81860045 0.69968522 0.63209486 1
| 0
| null | null | -0
| 2,383.982494
| 33.373749
|
[
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3.9891535001917626,
4.100378421533338,
0.8586458860149547,
0.4239094601917621,
1.733674971538798,
2.499929792629747,
5.771775520191762,
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2.499929792629747,
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1.246599990813993,
5.967473689893273,
2.3660199317753854,
4.386066822853868,
2.0108333104902525
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[
5.338531170466711,
0,
-1.3587125598082377,
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4.999859585259494,
-1.3587125598082377,
0,
0,
7.13048808
] |
[
20,
20,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6440
|
CaTiSiO5
|
C2/c
|
Ca-O-Si-Ti
| 16
|
# generated using pymatgen
data_CaTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50872171
_cell_length_b 5.50872171
_cell_length_c 7.13048808
_cell_angle_alpha 104.27921809
_cell_angle_beta 104.27921809
_cell_angle_gamma 105.56592234
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiSiO5
_chemical_formula_sum 'Ca2 Ti2 Si2 O10'
_cell_volume 190.32631909
_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 0.17173400 0.82826600 0.25000000 1
Ca Ca1 1 0.82826600 0.17173400 0.75000000 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.18025800 0.81974200 0.75000000 1
Si Si5 1 0.81974200 0.18025800 0.25000000 1
O O6 1 0.18739500 0.61445200 0.88438000 1
O O7 1 0.38554800 0.81260500 0.61562000 1
O O8 1 0.81260500 0.38554800 0.11562000 1
O O9 1 0.61445200 0.18739500 0.38438000 1
O O10 1 0.87723800 0.75067300 0.59220300 1
O O11 1 0.24932700 0.12276200 0.90779700 1
O O12 1 0.43111300 0.56888700 0.25000000 1
O O13 1 0.56888700 0.43111300 0.75000000 1
O O14 1 0.75067300 0.87723800 0.09220300 1
O O15 1 0.12276200 0.24932700 0.40779700 1
| 0
| 2.902
| null | 0.000001
| 1,044.691179
| 133.269455
|
[
0,
0,
0,
1.9686684899999998,
1.96866849,
7.37912107455638,
1.9686684899999998,
1.96866849,
2.4284985254436204,
0,
0,
4.9038098,
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8.401663297899988,
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1.96866849,
0,
1.4059563021000123,
-1.2054617824303766e-16,
1.96866849,
8.401663297899988
] |
[
3.93733698,
0,
2.410923564860753e-16,
-2.410923564860753e-16,
3.93733698,
2.410923564860753e-16,
0,
0,
9.8076196
] |
[
70,
83,
83,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-628599
|
YbBi2IO4
|
P4/mmm
|
Bi-I-O-Yb
| 8
|
# generated using pymatgen
data_YbBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93733698
_cell_length_b 3.93733698
_cell_length_c 9.80761960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBi2IO4
_chemical_formula_sum 'Yb1 Bi2 I1 O4'
_cell_volume 152.04382448
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.75238655 1
Bi Bi2 1 0.50000000 0.50000000 0.24761345 1
I I3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.85664653 1
O O5 1 0.00000000 0.50000000 0.14335347 1
O O6 1 0.50000000 0.00000000 0.14335347 1
O O7 1 0.00000000 0.50000000 0.85664653 1
| 0.047909
| 0
| null | null | 4,713.282426
| 65.644409
|
[
3.0291597321906947,
0,
1.735488879688775,
4.543739597423208,
3.04671452172528,
6.11455813483879,
1.5145798652325135,
3.04671452172528,
4.379069255150014,
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0,
0,
4.623706385469592,
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0.40500471451335956,
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2.6190299215769945,
2.46422144213713,
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6.047478248588187
] |
[
6.058319464381389,
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3.029159730465027,
6.09342904345056,
1.7354888779538147,
0,
0,
7.022649632346214
] |
[
25,
81,
81,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-638590
|
MnTl2GeTe4
|
I-42m
|
Ge-Mn-Te-Tl
| 8
|
# generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98218600
_cell_length_b 7.02264963
_cell_length_c 7.02264963
_cell_angle_alpha 75.69241086
_cell_angle_beta 60.19041898
_cell_angle_gamma 60.19041898
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2GeTe4
_chemical_formula_sum 'Mn1 Tl2 Ge1 Te4'
_cell_volume 259.24771124
_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
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.40675000 0.66010100 0.00000000 1
Te Te5 1 0.06685100 0.33989900 1.00000000 1
Te Te6 1 0.59325000 0.00000000 0.33989900 1
Te Te7 1 0.93314900 0.00000000 0.66010100 1
| 0.037599
| 0.1924
| null | 0.019284
| 5,153.928808
| 21.995535
|
[
1.2944329120838756,
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1.9774513423263114,
10.830870169052499,
2.551120847999486,
1.9774513423263114,
8.908849180298526
] |
[
7.456249286725375,
0,
4.1745508535407465,
2.588865824167751,
7.26643225979298,
4.1221285340143385,
0,
0,
8.74615388
] |
[
25,
25,
81,
81,
81,
81,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm004767391>
|
MnTl2GeTe4
|
Imma
|
Ge-Mn-Te-Tl
| 16
|
# generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54532201
_cell_length_b 8.74615388
_cell_length_c 8.74615388
_cell_angle_alpha 61.88079273
_cell_angle_beta 60.75672392
_cell_angle_gamma 60.75672392
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnTl2GeTe4
_chemical_formula_sum 'Mn2 Tl4 Ge2 Te8'
_cell_volume 473.86950678
_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
Mn Mn0 1 0.00000000 0.50000000 1.00000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 1.00000000 0.50000000 1
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1
Ge Ge7 1 0.50000000 0.00000000 1.00000000 1
Te Te8 1 0.74063086 0.71818447 0.80055381 1
Te Te9 1 0.74063086 0.30055381 0.21818447 1
Te Te10 1 0.25936914 0.69944619 0.78181553 1
Te Te11 1 0.25936914 0.28181553 0.19944619 1
Te Te12 1 0.75234203 0.72786489 0.22786489 1
Te Te13 1 0.29192819 0.72786489 0.22786489 1
Te Te14 1 0.70807181 0.27213511 0.77213511 1
Te Te15 1 0.24765797 0.27213511 0.77213511 1
| 0.075997
| null | null | 0.014684
| 5,153.928808
| 33.782257
|
[
0,
0,
0,
1.9710926349999998,
1.971092635,
6.860022981514358,
1.9710926349999998,
1.971092635,
2.542149918485642,
0,
0,
4.70108645,
1.971092635,
0,
1.447664126085667,
-1.206946143137836e-16,
1.971092635,
7.954508773914333,
-1.206946143137836e-16,
1.971092635,
1.447664126085667,
1.971092635,
0,
7.954508773914333
] |
[
3.94218527,
0,
2.413892286275672e-16,
-2.413892286275672e-16,
3.94218527,
2.413892286275672e-16,
0,
0,
9.4021729
] |
[
63,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-669431
|
EuBi2BrO4
|
P4/mmm
|
Bi-Br-Eu-O
| 8
|
# generated using pymatgen
data_EuBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94218527
_cell_length_b 3.94218527
_cell_length_c 9.40217290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBi2BrO4
_chemical_formula_sum 'Eu1 Bi2 Br1 O4'
_cell_volume 146.11752109
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.72962102 1
Bi Bi2 1 0.50000000 0.50000000 0.27037898 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.15397123 1
O O5 1 0.00000000 0.50000000 0.84602877 1
O O6 1 0.00000000 0.50000000 0.15397123 1
O O7 1 0.50000000 0.00000000 0.84602877 1
| 0
| 0
| null | null | 4,990.274386
| 63.614269
|
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