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,
0.784109460091307,
2.6288630374516218,
3.8611088000077345,
2.8726458458303052,
0.7210929775693806,
4.4797120821478975,
2.0845039182135325,
2.408735033278828,
6.438851761307599,
2.7191908449820543,
4.536633097333863,
4.86116594434165,
3.5073327725988266,
2.8489910416244153,
2.902026265181948
] |
[
4.023617770629746,
0,
1.6186604264740778,
1.568218920182614,
5.2577260749032435,
1.9119929100154693,
0,
0,
5.81022469
] |
[
59,
13,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003740038>
|
PrAlGa4
|
Immm
|
Al-Ga-Pr
| 6
|
# generated using pymatgen
data_PrAlGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33699914
_cell_length_b 5.81022469
_cell_length_c 5.81022469
_cell_angle_alpha 70.78742942
_cell_angle_beta 68.08557953
_cell_angle_gamma 68.08557953
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlGa4
_chemical_formula_sum 'Pr1 Al1 Ga4'
_cell_volume 122.91576853
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Ga Ga2 1 0.66049163 0.13714921 0.54186753 1
Ga Ga3 1 0.33950837 0.45813247 0.86285079 1
Ga Ga4 1 0.33950837 0.86285079 0.45813247 1
Ga Ga5 1 0.66049163 0.54186753 0.13714921 1
| 0.062256
| null | null | 0
| 2,224.10898
| 58.521286
|
[
2.096670195,
2.258270635,
7.359015550962181,
2.096670195,
0,
1.6486086545396417,
0,
0,
9.835481451618087,
-1.3827919523806054e-16,
2.258270635,
4.126074453659683,
2.096670195,
2.258270635,
10.751553100083369,
2.096670195,
0,
4.934424359613029,
0,
0,
6.54252320371832,
-1.3827919523806054e-16,
2.258270635,
0.8275648707425737
] |
[
4.19334039,
0,
2.567680443174407e-16,
-2.765583904761211e-16,
4.51654127,
2.765583904761211e-16,
0,
0,
11.50631144
] |
[
59,
59,
59,
59,
13,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003554393>
|
Pr4AlGa3
|
Pmm2
|
Al-Ga-Pr
| 8
|
# generated using pymatgen
data_Pr4AlGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19334039
_cell_length_b 4.51654127
_cell_length_c 11.50631144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4AlGa3
_chemical_formula_sum 'Pr4 Al1 Ga3'
_cell_volume 217.92257650
_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
Pr Pr0 1 0.50000000 0.50000000 0.63956339 1
Pr Pr1 1 0.50000000 0.00000000 0.14327864 1
Pr Pr2 1 0.00000000 0.00000000 0.85479013 1
Pr Pr3 1 0.00000000 0.50000000 0.35859228 1
Al Al4 1 0.50000000 0.50000000 0.93440484 1
Ga Ga5 1 0.50000000 0.00000000 0.42884502 1
Ga Ga6 1 0.00000000 0.00000000 0.56860300 1
Ga Ga7 1 0.00000000 0.50000000 0.07192269 1
| 0.008983
| null | null | -0
| 2,715.31472
| 59.859055
|
[
3.2751575625,
3.6987754590085835,
6.9543095449135635,
1.0917191874999996,
7.269880370991416,
2.6951376299135648,
3.2751575625000005,
0.0425568490085838,
5.823206200086436,
1.0917191874999999,
3.613661760991416,
1.5640342850864357,
1.0917191874999996,
6.060607344926226,
7.865770375504483,
3.2751575625000005,
1.2518298750737735,
0.6525734544955168,
1.0917191874999999,
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4.911745369495517,
3.2751575625,
4.908048485073773,
3.6065984605044834,
1.0917191875,
1.4752153991007597,
7.703816130087553,
3.2751575625000005,
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3.4446442150875534,
1.0917191874999999,
5.13143400910076,
5.073699614912447,
3.2751575625,
5.83722182089924,
0.8145276999124474
] |
[
4.36687675,
0,
2.6739408170792483e-16,
-4.477576417719485e-16,
7.31243722,
4.477576417719485e-16,
0,
0,
8.51834383
] |
[
59,
59,
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm002329335>
|
PrAlGa
|
Pnma
|
Al-Ga-Pr
| 12
|
# generated using pymatgen
data_PrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36687675
_cell_length_b 7.31243722
_cell_length_c 8.51834383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlGa
_chemical_formula_sum 'Pr4 Al4 Ga4'
_cell_volume 272.01211732
_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
Pr Pr0 1 0.75000000 0.50581979 0.81639221 1
Pr Pr1 1 0.25000000 0.99418021 0.31639221 1
Pr Pr2 1 0.75000000 0.00581979 0.68360779 1
Pr Pr3 1 0.25000000 0.49418021 0.18360779 1
Al Al4 1 0.25000000 0.82880812 0.92339198 1
Al Al5 1 0.75000000 0.17119188 0.07660802 1
Al Al6 1 0.25000000 0.32880812 0.57660802 1
Al Al7 1 0.75000000 0.67119188 0.42339198 1
Ga Ga8 1 0.25000000 0.20174059 0.90437957 1
Ga Ga9 1 0.75000000 0.29825941 0.40437957 1
Ga Ga10 1 0.25000000 0.70174059 0.59562043 1
Ga Ga11 1 0.75000000 0.79825941 0.09562043 1
| 0.040535
| null | null | 0.001323
| 2,509.420738
| 69.041588
|
[
2.16162935,
1.2572231515866812,
2.1775743750000007,
0,
0,
0,
-1.5396543084045766e-16,
2.5144463031733624,
-2.628628796112288e-17
] |
[
4.3232587,
0,
2.647232464420474e-16,
-2.3094814626068653e-16,
3.771669454760044,
-2.1775743749999994,
0,
0,
4.35514875
] |
[
59,
13,
31
] |
[
1,
1,
1
] |
alex<agm001268113>
|
PrAlGa
|
P-6m2
|
Al-Ga-Pr
| 3
|
# generated using pymatgen
data_PrAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32325870
_cell_length_b 4.35514875
_cell_length_c 4.35514875
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlGa
_chemical_formula_sum 'Pr1 Al1 Ga1'
_cell_volume 71.01463201
_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
Pr Pr0 1 0.50000000 0.66666667 0.33333333 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Ga Ga2 1 0.00000000 0.33333333 0.66666667 1
| 0
| null | null | 0.000025
| 2,509.420738
| 80.460045
|
[
2.939928033450392,
3.9983833776624014,
6.0812379135792725,
3.7912980914146033,
1.4248172793135898,
2.9016947889627542,
2.08855797548618,
6.571949476011213,
9.260781038195791,
2.8741540752998644,
0.7076063013333859,
6.3268786966106925,
3.005701991600918,
7.289160453991417,
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3.750097115155943,
5.038963931181722,
3.055564840585856,
2.1297589517448396,
2.9578028241430805,
9.10691098657269,
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6.358602456263222,
7.51209151584763,
1.0389253288560558,
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3.7035435470055864,
3.0904799281713586,
2.131323344194507,
0,
0.5706935901584697,
1.2578574009037489,
6.21984535839319,
3.8327564381356374,
0.35935197760802007,
1.7769213969316127,
7.188332208705969
] |
[
4.262646688389014,
0,
1.1413871803169393,
1.617209378511769,
7.996766755324803,
2.4907135768416064,
0,
0,
8.53037507
] |
[
59,
59,
59,
13,
13,
13,
13,
13,
13,
13,
13,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003376566>
|
Pr3Al8Ga3
|
Immm
|
Al-Ga-Pr
| 14
|
# generated using pymatgen
data_Pr3Al8Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41281333
_cell_length_b 8.53037507
_cell_length_c 8.53037507
_cell_angle_alpha 73.02336404
_cell_angle_beta 75.00985210
_cell_angle_gamma 75.00985210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Al8Ga3
_chemical_formula_sum 'Pr3 Al8 Ga3'
_cell_volume 290.77823288
_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
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.82182583 0.17817417 0.17817417 1
Pr Pr2 1 0.17817417 0.82182583 0.82182583 1
Al Al3 1 0.64069415 0.08848655 0.63012516 1
Al Al4 1 0.35930585 0.91151345 0.36987484 1
Al Al5 1 0.64069415 0.63012516 0.08848655 1
Al Al6 1 0.35930585 0.36987484 0.91151345 1
Al Al7 1 0.83399173 0.79514667 0.53686988 1
Al Al8 1 0.16600827 0.20485333 0.46313012 1
Al Al9 1 0.83399173 0.53686988 0.79514667 1
Al Al10 1 0.16600827 0.46313012 0.20485333 1
Ga Ga11 1 0.50000000 0.00000000 1.00000000 1
Ga Ga12 1 0.00000000 0.77779502 0.22220498 1
Ga Ga13 1 0.00000000 0.22220498 0.77779502 1
| 0.038279
| null | null | -0.000245
| 2,269.215667
| 71.584763
|
[
3.017006019720928,
5.64114004721422,
2.8228395589728876,
0.4548039062351097,
0.8503836294399082,
1.7303883131674211,
-0.3921550392493071,
3.245761838327064,
-1.492028734859954,
2.4180000196366978,
3.0620360737056918,
0.5438067555291617,
1.3414149376018347,
1.04905807478388,
5.103669380729395,
1.0538099063193405,
3.4294876029484365,
4.009421116611147,
2.1303949883542037,
5.442465601870247,
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3.1165238320620667,
1.8482107291981078,
3.201474080420238,
0.3552860938939711,
4.643312947456021,
1.3517537917200713,
1.4826050192378903,
5.342257379008947,
-3.015082065102955,
1.9892049067181472,
1.1492662976451808,
-1.087626050144458
] |
[
4.256120004454652,
0,
-1.1186506455275058,
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6.491523676654128,
-2.984057469719908,
0,
0,
8.655935987387723
] |
[
59,
59,
59,
13,
13,
13,
13,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003381588>
|
Pr3(AlGa)4
|
Immm
|
Al-Ga-Pr
| 11
|
# generated using pymatgen
data_Pr3(AlGa)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40067458
_cell_length_b 7.18746276
_cell_length_c 8.65593599
_cell_angle_alpha 114.53036053
_cell_angle_beta 104.72617536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(AlGa)4
_chemical_formula_sum 'Pr3 Al4 Ga4'
_cell_volume 239.15229121
_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
Pr Pr0 1 0.13099908 0.13099908 0.26199816 1
Pr Pr1 1 0.86900092 0.86900092 0.73800184 1
Pr Pr2 1 0.00000000 0.50000000 1.00000000 1
Al Al3 1 0.34495334 0.16160428 0.68990669 1
Al Al4 1 0.65504666 0.47169760 0.31009331 1
Al Al5 1 0.65504666 0.83839572 0.31009331 1
Al Al6 1 0.34495334 0.52830240 0.68990669 1
Ga Ga7 1 0.21528861 0.71528861 0.43057722 1
Ga Ga8 1 0.78471139 0.28471139 0.56942278 1
Ga Ga9 1 0.50000000 0.82295893 1.00000000 1
Ga Ga10 1 0.50000000 0.17704107 0.00000000 1
| 0.073656
| null | null | -0
| 2,406.625295
| 66.928871
|
[
2.6639413934047877,
3.2004248572726692,
-0.1385518669036438,
1.6655447336015055,
0.3682598267924065,
5.9345156600686115,
0.8146545398689832,
2.0602154939716586,
2.9027020570857816,
-0.45838831979340083,
5.357892442663996,
-1.6332870605874825,
3.517839038537751,
4.934797936141456,
2.9039776100294037,
2.6669488448052294,
6.626753603320707,
-0.1278359929534263,
1.6685521850019467,
3.794588572840444,
5.94523153401883,
4.790881898200135,
1.637120987449118,
7.439966727702668,
0.41994615424127074,
4.91567671717957,
1.4963134753688838,
3.912547424165463,
2.0793367129335447,
4.310366191746301,
2.505478511780842,
0,
-0.7031722181655539
] |
[
5.010957023561684,
0,
-1.4063444363311077,
-0.6784634451549493,
6.995013430113113,
-2.417438486547698,
0,
0,
9.630462589993991
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
31
] |
[
1,
1,
1
] |
alex<agm003531063>
|
Pr8Al2Ga
|
C2/m
|
Al-Ga-Pr
| 11
|
# generated using pymatgen
data_Pr8Al2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20456482
_cell_length_b 7.43199397
_cell_length_c 9.63046259
_cell_angle_alpha 108.98220928
_cell_angle_beta 105.67698043
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr8Al2Ga
_chemical_formula_sum 'Pr8 Al2 Ga1'
_cell_volume 337.56419761
_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
Pr Pr0 1 0.40642907 0.54247052 0.81285814 1
Pr Pr1 1 0.66049137 0.94735395 0.32098274 1
Pr Pr2 1 0.79754768 0.70547369 0.59509536 1
Pr Pr3 1 0.98776945 0.23404115 0.97553890 1
Pr Pr4 1 0.20245232 0.29452631 0.40490464 1
Pr Pr5 1 0.33950863 0.05264605 0.67901726 1
Pr Pr6 1 0.59357093 0.45752948 0.18714186 1
Pr Pr7 1 0.01223055 0.76595885 0.02446110 1
Al Al8 1 0.82104623 0.29725986 0.64209246 1
Al Al9 1 0.17895377 0.70274014 0.35790754 1
Ga Ga10 1 0.50000000 0.00000000 0.00000000 1
| 0.048274
| null | null | 0.000518
| 2,942.527287
| 54.924877
|
[
1.5688501876334178,
2.7078850873605615,
1.0787548075616015e-15,
1.5575638468630264,
2.714401223105901,
5.070841950000001,
4.690194552366582,
2.7078850873605615,
10.141683900000002,
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2.7144012773108193,
5.07084195,
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0,
0,
5.07084195
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[
6.259044740000001,
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0,
10.1416839
] |
[
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25,
30
] |
[
1,
1,
1
] |
mp-1028133
|
Mg14MnZn
|
P-6m2
|
Mg-Mn-Zn
| 16
|
# generated using pymatgen
data_Mg14MnZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25904474
_cell_length_b 6.25904474
_cell_length_c 10.14168390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14MnZn
_chemical_formula_sum 'Mg14 Mn1 Zn1'
_cell_volume 344.07792801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.49956447 0.99912894 0.00000000 1
Mg Mg1 1 0.50076661 0.00153321 0.50000000 1
Mg Mg2 1 0.00087106 0.50043553 0.00000000 1
Mg Mg3 1 0.99846679 0.49923340 0.50000000 1
Mg Mg4 1 0.49956447 0.50043553 0.00000000 1
Mg Mg5 1 0.50076660 0.49923340 0.50000000 1
Mg Mg6 1 0.16323751 0.83676249 0.75030519 1
Mg Mg7 1 0.16323751 0.83676249 0.24969481 1
Mg Mg8 1 0.67352498 0.83676249 0.75030519 1
Mg Mg9 1 0.67352498 0.83676249 0.24969481 1
Mg Mg10 1 0.16323751 0.32647502 0.75030519 1
Mg Mg11 1 0.16323751 0.32647502 0.24969481 1
Mg Mg12 1 0.66666667 0.33333333 0.74989589 1
Mg Mg13 1 0.66666667 0.33333333 0.25010411 1
Mn Mn14 1 0.00000000 0.00000000 0.00000000 1
Zn Zn15 1 0.00000000 0.00000000 0.50000000 1
| 0.084451
| 0
| null | 0.01291
| 853.855899
| 41.071621
|
[
0.11990315914083038,
3.9688660761785663,
0.20884249006477554,
3.7075269210549737,
1.4214495542350083,
0.20884249118884393,
2.9633818225750574,
4.173443543687834,
-1.0872794576641227,
0.24121404145193623,
3.878226856497935,
-2.9192480184619103,
1.0694188466339114,
1.5061033131073496,
-1.476714259677721,
2.7537612166218426,
3.878226856497935,
-4.361781776199382,
3.581966021803818,
1.5061033131073496,
-2.9192480174151916,
0.836657605206111,
1.178296711178939,
1.4572564417408767
] |
[
5.396434097224039,
0,
-3.0982655504268473,
-1.7788134266042477,
5.094833043887114,
-3.098265552674983,
0,
0,
6.248778508875932
] |
[
59,
59,
13,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003479042>
|
Pr2AlGa5
|
I4mm
|
Al-Ga-Pr
| 8
|
# generated using pymatgen
data_Pr2AlGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22259997
_cell_length_b 6.22259997
_cell_length_c 6.24877851
_cell_angle_alpha 119.86151276
_cell_angle_beta 119.86151276
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2AlGa5
_chemical_formula_sum 'Pr2 Al1 Ga5'
_cell_volume 171.80348375
_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
Pr Pr0 1 0.77899826 0.27899826 0.55799652 1
Pr Pr1 1 0.27899826 0.77899826 0.55799652 1
Al Al2 1 0.81915217 0.81915217 0.63830434 1
Ga Ga3 1 0.76120784 0.76120784 0.05682171 1
Ga Ga4 1 0.29561387 0.76120784 0.05682171 1
Ga Ga5 1 0.76120784 0.29561387 0.05682171 1
Ga Ga6 1 0.29561387 0.29561387 0.05682171 1
Ga Ga7 1 0.23127288 0.23127288 0.46254577 1
| 0.09179
| null | null | 0.000026
| 2,377.470829
| 70.509735
|
[
-1.351706984545591e-16,
2.20750503,
0.024560584940033235,
0,
0,
3.790996723274318,
2.13432876,
0,
6.353907907293156,
2.13432876,
0,
1.295875142678304,
2.13432876,
2.20750503,
5.065428559914084,
2.13432876,
2.20750503,
2.538415129223434
] |
[
4.26865752,
0,
2.613798884262139e-16,
-2.703413969091182e-16,
4.41501006,
2.703413969091182e-16,
0,
0,
7.62767667
] |
[
59,
59,
13,
13,
13,
31
] |
[
1,
1,
1
] |
alex<agm003413129>
|
Pr2Al3Ga
|
Pmm2
|
Al-Ga-Pr
| 6
|
# generated using pymatgen
data_Pr2Al3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26865752
_cell_length_b 4.41501006
_cell_length_c 7.62767667
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Ga
_chemical_formula_sum 'Pr2 Al3 Ga1'
_cell_volume 143.75245997
_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
Pr Pr0 1 0.00000000 0.50000000 0.00321993 1
Pr Pr1 1 0.00000000 0.00000000 0.49700543 1
Al Al2 1 0.50000000 0.00000000 0.83300698 1
Al Al3 1 0.50000000 0.00000000 0.16989120 1
Al Al4 1 0.50000000 0.50000000 0.66408538 1
Ga Ga5 1 0.50000000 0.50000000 0.33279008 1
| 0.015894
| null | null | 0.000032
| 2,513.499854
| 83.980621
|
[
2.846766844889754,
4.0090473717243285,
6.141024162358608,
3.6781040335721853,
1.4641204570670012,
2.924699312506936,
2.0154296562073224,
6.5539742863816555,
9.357349012210282,
2.078190079584727,
0,
0.5371586454391432,
1.200586509718318,
6.262495053963384,
3.932481517524537,
0.33656702089173574,
1.7555996894852723,
7.2752495163143935,
2.784339572197178,
0.6880703949806234,
6.382546277387772,
2.90919411758233,
7.330024348468033,
5.899502047329445,
3.632930789380845,
5.114488864147268,
3.0994680580433025,
2.060602900398663,
2.9036058793013892,
9.182580266673915,
4.690174946236341,
6.373756381690006,
7.5865207501835705,
1.0033587435431675,
1.644338361758651,
4.695527574533647,
4.292471425062275,
4.299256698297132,
9.125178871648167,
1.4010622647172326,
3.7188380451515246,
3.156869453069051
] |
[
4.156380159169454,
0,
1.0743172908782863,
1.5371535306100537,
8.018094743448657,
2.630351783838931,
0,
0,
8.57737925
] |
[
59,
59,
59,
13,
13,
13,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm003376565>
|
Pr3Al3Ga8
|
Immm
|
Al-Ga-Pr
| 14
|
# generated using pymatgen
data_Pr3Al3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29297725
_cell_length_b 8.57737925
_cell_length_c 8.57737925
_cell_angle_alpha 72.14184974
_cell_angle_beta 75.50769728
_cell_angle_gamma 75.50769728
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Al3Ga8
_chemical_formula_sum 'Pr3 Al3 Ga8'
_cell_volume 285.85188420
_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
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.81739796 0.18260204 0.18260204 1
Pr Pr2 1 0.18260204 0.81739796 0.81739796 1
Al Al3 1 0.50000000 0.00000000 1.00000000 1
Al Al4 1 0.00000000 0.78104528 0.21895472 1
Al Al5 1 0.00000000 0.21895472 0.78104528 1
Ga Ga6 1 0.63815847 0.08581470 0.63786835 1
Ga Ga7 1 0.36184153 0.91418530 0.36213165 1
Ga Ga8 1 0.63815847 0.63786835 0.08581470 1
Ga Ga9 1 0.36184153 0.36213165 0.91418530 1
Ga Ga10 1 0.83444207 0.79492156 0.53619430 1
Ga Ga11 1 0.16555793 0.20507844 0.46380570 1
Ga Ga12 1 0.83444207 0.53619430 0.79492156 1
Ga Ga13 1 0.16555793 0.46380570 0.20507844 1
| 0.018657
| null | null | -0.000291
| 2,309.267271
| 65.284096
|
[
0,
0,
0,
0,
0,
3.60358262,
-1.3886333369771355e-16,
2.26781034,
2.1719492266484806,
-1.3886333369771355e-16,
2.26781034,
5.03521601335152,
2.26781034,
0,
2.1719492266484806,
2.26781034,
0,
5.03521601335152,
2.26781034,
2.26781034,
2.777266673954271e-16
] |
[
4.53562068,
0,
2.777266673954271e-16,
-2.777266673954271e-16,
4.53562068,
2.777266673954271e-16,
0,
0,
7.20716524
] |
[
59,
13,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] |
alex<agm002252382>
|
PrAlGa5
|
P4/mmm
|
Al-Ga-Pr
| 7
|
# generated using pymatgen
data_PrAlGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53562068
_cell_length_b 4.53562068
_cell_length_c 7.20716524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlGa5
_chemical_formula_sum 'Pr1 Al1 Ga5'
_cell_volume 148.26475781
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.00000000 0.50000000 0.30135971 1
Ga Ga3 1 0.00000000 0.50000000 0.69864029 1
Ga Ga4 1 0.50000000 0.00000000 0.30135971 1
Ga Ga5 1 0.50000000 0.00000000 0.69864029 1
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1
| 0.067813
| null | null | -0.000303
| 2,180.357446
| 64.472527
|
[
1.9006459999999998,
2.8318383333174415,
0.47718886587226483,
1.9006459999999996,
6.435713233589247,
-0.0518394201594617,
1.9006459999999998,
4.291190166252289,
5.220973041454322,
1.900646,
0.6873152659804823,
5.750001327486047,
-1.2753527784216604e-16,
2.082809148416687,
3.39555052408622,
0,
0,
0,
-3.086244247695062e-16,
5.040219351153043,
2.3026113832403654,
-1.533707616666658e-16,
2.5047346185602004,
6.488317955491963,
-2.827889409450064e-16,
4.61829388100953,
-0.790156048165378
] |
[
3.801292,
0,
2.3276200402122206e-16,
-4.361597026116722e-16,
7.12302849956973,
-2.568193862673415,
0,
0,
8.26635577
] |
[
62,
62,
62,
62,
12,
12,
12,
27,
27
] |
[
1,
1,
1
] |
mp-571606
|
Sm4Mg3Co2
|
P2/m
|
Co-Mg-Sm
| 9
|
# generated using pymatgen
data_Sm4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80129200
_cell_length_b 7.57186600
_cell_length_c 8.26635577
_cell_angle_alpha 109.82666856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Mg3Co2
_chemical_formula_sum 'Sm4 Mg3 Co2'
_cell_volume 223.82572830
_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 0.39756100 0.18124100 1
Sm Sm1 1 0.50000000 0.90350800 0.27443100 1
Sm Sm2 1 0.50000000 0.60243900 0.81875900 1
Sm Sm3 1 0.50000000 0.09649200 0.72556900 1
Mg Mg4 1 0.00000000 0.29240500 0.50161200 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Mg Mg6 1 0.00000000 0.70759500 0.49838800 1
Co Co7 1 0.00000000 0.35163900 0.89415400 1
Co Co8 1 0.00000000 0.64836100 0.10584600 1
| 0
| 0
| null | -0.000096
| 2,801.187624
| 45.385994
|
[
2.063179749101668,
1.2777003578230395,
2.340718718774097,
-2.6377553132008157e-9,
3.7516873568982954,
3.808394953350168,
-2.262394303027472e-9,
3.2178102063112988,
0.4946743206484514,
0,
0,
0,
2.063179748726307,
1.8115775084100354,
5.654439351475813,
-5.165605735883145e-10,
0.7347056314235336,
4.273822505928465,
2.0631797469804734,
4.2946820832978005,
1.875291166195799
] |
[
4.1263595,
0,
2.5266664769031366e-16,
-2.0631797535360876,
5.029387714721334,
-0.7993441578757352,
0,
0,
6.94845783
] |
[
62,
62,
12,
12,
12,
27,
27
] |
[
1,
1,
1
] |
alex<agm003312496>
|
Sm2Mg3Co2
|
C2/m
|
Co-Mg-Sm
| 7
|
# generated using pymatgen
data_Sm2Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12635950
_cell_length_b 5.49457938
_cell_length_c 6.94845783
_cell_angle_alpha 98.36499949
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.05482768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Mg3Co2
_chemical_formula_sum 'Sm2 Mg3 Co2'
_cell_volume 144.20177473
_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 0.62702345 0.25404690 0.36609413 1
Sm Sm1 1 0.37297655 0.74595310 0.63390587 1
Mg Mg2 1 0.31990079 0.63980158 0.14479414 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Mg Mg4 1 0.68009921 0.36019842 0.85520586 1
Co Co5 1 0.07304126 0.14608252 0.63188017 1
Co Co6 1 0.92695874 0.85391748 0.36811983 1
| 0.085409
| null | null | -0.000321
| 2,618.362388
| 64.541603
|
[
4.022866706179339,
3.3651020265251996,
7.059046442002526,
1.193590410795242,
1.380035249271852,
2.702651327914153,
0,
0,
0,
2.3619618475973154,
1.4412991472231946,
5.465136725572427,
2.8544952693772654,
3.3038381285738567,
4.296561044344251
] |
[
3.96164380962083,
0,
1.6697609001884597,
1.254813307353751,
4.745137275797052,
2.5573950197282187,
0,
0,
5.53454185
] |
[
62,
62,
12,
27,
27
] |
[
1,
1,
1
] |
alex<agm002286804>
|
Sm2MgCo2
|
Immm
|
Co-Mg-Sm
| 5
|
# generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29915377
_cell_length_b 5.53454185
_cell_length_c 5.53454185
_cell_angle_alpha 62.47866320
_cell_angle_beta 67.14546071
_cell_angle_gamma 67.14546071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCo2
_chemical_formula_sum 'Sm2 Mg1 Co2'
_cell_volume 104.04132679
_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 0.79083147 0.70916853 0.70916853 1
Sm Sm1 1 0.20916853 0.29083147 0.29083147 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.30374235 0.69625765 1
Co Co4 1 0.50000000 0.69625765 0.30374235 1
| 0.038994
| null | null | 0.000022
| 2,850.86543
| 71.022446
|
[
3.5917382341723663,
1.4237437167706268,
0.7643289946892622,
0.8172512207283624,
3.421153770431137,
1.8564282047987384,
-0.8172511615860711,
3.421153770431137,
5.764450054798738,
1.9572358518579334,
1.4237437167706268,
4.672350844689262,
0.7042016635542896,
0,
1.954010925,
4.844772476445711,
0,
5.862032775,
-1.90145195678245,
3.3650048968806594,
2.950318680669084,
0.8730351122112424,
1.4798925903211047,
-0.3295614811810837,
4.675939029368745,
1.4798925903211047,
3.5784603688189165,
1.9014519603750526,
3.3650048968806594,
6.858340530669084
] |
[
5.54897414,
0,
3.3977667095512185e-16,
-2.774487067413705,
4.844897487201764,
-1.2872646505119996,
0,
0,
7.8160437
] |
[
62,
62,
62,
62,
12,
12,
27,
27,
27,
27
] |
[
1,
1,
1
] |
alex<agm003396354>
|
Sm2MgCo2
|
C2/c
|
Co-Mg-Sm
| 10
|
# generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54897414
_cell_length_b 5.72956023
_cell_length_c 7.81604370
_cell_angle_alpha 102.98351842
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.96274638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCo2
_chemical_formula_sum 'Sm4 Mg2 Co4'
_cell_volume 210.12816678
_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 0.79421197 0.29386457 0.14618783 1
Sm Sm1 1 0.50034741 0.70613543 0.35381217 1
Sm Sm2 1 0.20578803 0.70613543 0.85381217 1
Sm Sm3 1 0.49965259 0.29386457 0.64618783 1
Mg Mg4 1 0.12690664 0.00000000 0.25000000 1
Mg Mg5 1 0.87309336 0.00000000 0.75000000 1
Co Co6 1 0.00460578 0.69454615 0.49185797 1
Co Co7 1 0.31005963 0.30545385 0.00814203 1
Co Co8 1 0.99539422 0.30545385 0.50814203 1
Co Co9 1 0.68994037 0.69454615 0.99185797 1
| 0.05086
| null | null | -0.000001
| 2,850.86543
| 75.130104
|
[
2.0132106299999997,
4.903766619961594,
1.292433129961595,
2.01321063,
1.2924331299615948,
2.3189003600384055,
2.0132106299999997,
5.930233850038405,
4.903766619961595,
2.01321063,
2.318900360038405,
5.930233850038405,
0,
0,
0,
-2.2113039995910699e-16,
3.61133349,
3.61133349,
-1.7220956678487377e-16,
2.812395654073857,
0.7989378359261431,
-3.9333996674398076e-16,
6.423729144073857,
2.8123956540738573,
-4.892083317423321e-17,
0.798937835926143,
4.410271325926143,
-2.700512331333402e-16,
4.410271325926143,
6.423729144073857
] |
[
4.02642126,
0,
2.4654719540389264e-16,
-4.4226079991821397e-16,
7.22266698,
4.4226079991821397e-16,
0,
0,
7.22266698
] |
[
62,
62,
62,
62,
12,
12,
27,
27,
27,
27
] |
[
1,
1,
1
] |
alex<agm002220300>
|
Sm2MgCo2
|
P4/mbm
|
Co-Mg-Sm
| 10
|
# generated using pymatgen
data_Sm2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02642126
_cell_length_b 7.22266698
_cell_length_c 7.22266698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCo2
_chemical_formula_sum 'Sm4 Mg2 Co4'
_cell_volume 210.04598896
_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 0.50000000 0.67894126 0.17894126 1
Sm Sm1 1 0.50000000 0.17894126 0.32105874 1
Sm Sm2 1 0.50000000 0.82105874 0.67894126 1
Sm Sm3 1 0.50000000 0.32105874 0.82105874 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 1.00000000 0.50000000 0.50000000 1
Co Co6 1 0.00000000 0.38938465 0.11061535 1
Co Co7 1 0.00000000 0.88938465 0.38938465 1
Co Co8 1 1.00000000 0.11061535 0.61061535 1
Co Co9 1 1.00000000 0.61061535 0.88938465 1
| 0.07679
| null | null | 0.007803
| 2,850.86543
| 75.962608
|
[
4.33819511076969,
3.0675671809355745,
7.513974345,
2.8921300738464604,
2.045044787290383,
5.00931623,
1.4460650080019288,
2.547680639614519,
2.5046581149999994,
2.883997982504819,
0.5141363252890467,
2.504658115,
0.7270985207504844,
0.5141363252890463,
1.2593716301411753,
0.7270985207504846,
0.5141363252890467,
3.7499445998588237
] |
[
4.338195110769691,
0,
2.5046581150000002,
1.4460650369232295,
4.090089574580766,
2.5046581150000002,
0,
0,
5.00931623
] |
[
62,
12,
27,
27,
27,
27
] |
[
1,
1,
1
] |
alex<agm002220321>
|
SmMgCo4
|
F-43m
|
Co-Mg-Sm
| 6
|
# generated using pymatgen
data_SmMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00931623
_cell_length_b 5.00931623
_cell_length_c 5.00931623
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgCo4
_chemical_formula_sum 'Sm1 Mg1 Co4'
_cell_volume 88.88333629
_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 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.87429705 0.87429705 0.37710884 1
Co Co3 1 0.87429705 0.87429705 0.87429705 1
Co Co4 1 0.87429705 0.37710884 0.87429705 1
Co Co5 1 0.37710884 0.87429705 0.87429705 1
| 0.014271
| null | null | 0.053369
| 2,716.259835
| 125.725227
|
[
4.4046300066152195,
3.1145437462953707,
7.6290429600000005,
0,
0,
0,
2.9364200337743465,
3.6428714429934455,
5.08602864,
2.19796063012937,
1.5541928352000984,
6.365077846440114,
2.19796063012937,
1.5541928352000989,
3.8069794335598885,
4.4133388410642995,
1.5541928352000989,
5.086028640000001
] |
[
4.4046300066152195,
0,
2.5430143200000006,
1.4682100022050733,
4.152724995060493,
2.5430143200000006,
0,
0,
5.08602864
] |
[
12,
25,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003199895>
|
MgMnZn4
|
F-43m
|
Mg-Mn-Zn
| 6
|
# generated using pymatgen
data_MgMnZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08602864
_cell_length_b 5.08602864
_cell_length_c 5.08602864
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnZn4
_chemical_formula_sum 'Mg1 Mn1 Zn4'
_cell_volume 93.02965433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.62574145 0.62574145 0.12277566 1
Zn Zn3 1 0.12277566 0.62574145 0.62574145 1
Zn Zn4 1 0.62574145 0.12277566 0.62574145 1
Zn Zn5 1 0.62574145 0.62574145 0.62574145 1
| 0.079973
| null | null | 0.036664
| 1,784.062089
| 70.869904
|
[
1.8946841693236598,
3.6089487351495877,
2.2317120809570494,
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3.1196979353313155,
5.167448547681636,
1.8946841506516914,
6.24152400703157,
5.085520686972884,
5.086151081094722e-11,
0.48712266344933297,
2.313639941665803,
1.947872779682649e-8,
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1.8946841312238247,
1.634543102419699,
7.477326741370354,
1.9514874302760485e-8,
5.440292170111579,
2.9523881631049904,
1.8946841311876783,
1.2883545003693235,
4.446772465533696
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[
3.7893683,
0,
2.3203188796927235e-16,
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6.728646670480903,
-0.5781561613613138,
0,
0,
7.97731679
] |
[
62,
62,
62,
62,
12,
12,
27,
27
] |
[
1,
1,
1
] |
alex<agm003619439>
|
Sm2MgCo
|
C2/m
|
Co-Mg-Sm
| 8
|
# generated using pymatgen
data_Sm2MgCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78936830
_cell_length_b 7.01418410
_cell_length_c 7.97731679
_cell_angle_alpha 94.72806717
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.67151576
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgCo
_chemical_formula_sum 'Sm4 Mg2 Co2'
_cell_volume 203.40020225
_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 0.76817791 0.53635581 0.31862963 1
Sm Sm1 1 0.23182209 0.46364419 0.68137037 1
Sm Sm2 1 0.96380233 0.92760466 0.70472581 1
Sm Sm3 1 0.03619767 0.07239534 0.29527419 1
Mg Mg4 1 0.37853850 0.75707699 0.04507062 1
Mg Mg5 1 0.62146150 0.24292301 0.95492938 1
Co Co6 1 0.40426348 0.80852695 0.42869590 1
Co Co7 1 0.59573652 0.19147305 0.57130410 1
| 0.064663
| null | null | 0.000077
| 2,874.021549
| 51.790356
|
[
1.7513348708524776,
4.311808384893513,
1.3900499480261883,
3.4337513020137473,
0.9969641364557503,
1.516687143277744,
2.043433855293078,
2.3178801119820123,
4.4807375503621545,
0.36101742413180815,
5.632724360419774,
4.3541003551105995,
2.359779316592294,
6.4506085445418515,
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0.23553069689496656,
3.493924200771434,
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2.9307733935695843,
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1.657422124218881,
-0.5054536293011461,
3.011410270048049,
4.972266372656643,
-1.6963469314640058
] |
[
4.0909871010216206,
0,
-1.1133853371652032,
-0.29621837487606456,
6.629688496875524,
-1.088415223599949,
0,
0,
8.072588059153496
] |
[
58,
58,
58,
58,
6,
6,
6,
6,
53,
53
] |
[
1,
1,
1
] |
alex<agm002258105>
|
Ce2C2I
|
C2/c
|
C-Ce-I
| 10
|
# generated using pymatgen
data_Ce2C2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23978801
_cell_length_b 6.72496562
_cell_length_c 8.07258806
_cell_angle_alpha 99.31411651
_cell_angle_beta 105.22463124
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2C2I
_chemical_formula_sum 'Ce4 C4 I2'
_cell_volume 218.94449214
_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 0.14976601 0.34962127 0.67457776 1
Ce Ce1 1 0.52481174 0.84962127 0.67457776 1
Ce Ce2 1 0.85023399 0.65037873 0.32542224 1
Ce Ce3 1 0.47518826 0.15037873 0.32542224 1
C C4 1 0.09573271 0.02701182 0.44845707 1
C C5 1 0.64727564 0.47298818 0.55154293 1
C C6 1 0.90426729 0.97298818 0.55154293 1
C C7 1 0.35272436 0.52701182 0.44845707 1
I I8 1 0.20958586 0.75000000 0.00000000 1
I I9 1 0.79041414 0.25000000 0.00000000 1
| 0
| null | null | 0.009133
| 3,455.512376
| 57.006123
|
[
3.6294464802367448,
2.558170093626944,
2.3450642674230613,
2.1740623865078472,
1.170332312346192,
10.679616413067533,
3.855171082579759,
0.5679231375213124,
1.0524066759293877,
1.948337784164833,
3.160579268451824,
11.972274004561207,
1.3212212905406355,
1.0633282082222892,
3.998671007824253,
4.482287576203956,
2.6651741977508467,
9.026009672666342
] |
[
3.9194303069017886,
0,
0.6844130818894377,
1.8840785598428034,
3.728502405973136,
0.775354828601158,
0,
0,
11.56491277
] |
[
58,
58,
6,
6,
53,
53
] |
[
1,
1,
1
] |
alex<agm003608346>
|
CeCI
|
C2/m
|
C-Ce-I
| 6
|
# generated using pymatgen
data_CeCI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873789
_cell_length_b 4.24884188
_cell_length_c 11.56491277
_cell_angle_alpha 79.48539494
_cell_angle_beta 80.09485062
_cell_angle_gamma 62.08154844
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCI
_chemical_formula_sum 'Ce2 C2 I2'
_cell_volume 169.00507075
_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 0.59619829 0.68611196 0.12149146 1
Ce Ce1 1 0.40380171 0.31388804 0.87850854 1
C C2 1 0.91038471 0.15231937 0.02691122 1
C C3 1 0.08961529 0.84768063 0.97308878 1
I I4 1 0.20000423 0.28518909 0.31480244 1
I I5 1 0.79999577 0.71481091 0.68519756 1
| 0
| null | null | 0.003642
| 3,761.251497
| 20.98996
|
[
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2.535230101809157,
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1.1922830460090257,
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6.472924183413824,
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5.517444097249292,
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2.179058452862778,
5.20482656161661,
0.5966774198754812,
1.8023297913342669,
4.304984912213632,
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1.5690117075375365,
3.7476892868448175,
8.518190369065245,
0.3908610360055821,
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4.974874719295263,
4.94761052568652,
2.0012547174077766,
1.6507860431370368e-17,
-0.36862197069374003
] |
[
4.002509434815553,
0,
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8.05267419905845,
-3.4266210635974166,
0,
0,
11.2334666082742
] |
[
58,
58,
58,
58,
6,
6,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003360139>
|
Ce4C2I5
|
Immm
|
C-Ce-I
| 11
|
# generated using pymatgen
data_Ce4C2I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06984157
_cell_length_b 8.77414763
_cell_length_c 11.23346661
_cell_angle_alpha 112.98785888
_cell_angle_beta 100.43663871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4C2I5
_chemical_formula_sum 'Ce4 C2 I5'
_cell_volume 362.06478855
_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 1.00000000 0.31483083 0.00000000 1
Ce Ce1 1 0.64634759 0.64634759 0.29269518 1
Ce Ce2 1 0.00000000 0.68516917 0.00000000 1
Ce Ce3 1 0.35365241 0.35365241 0.70730482 1
C C4 1 0.46539685 0.46539685 0.93079371 1
C C5 1 0.53460315 0.53460315 0.06920629 1
I I6 1 0.84207440 0.06635716 0.68414879 1
I I7 1 0.84207440 0.61779163 0.68414879 1
I I8 1 0.15792560 0.38220837 0.31585121 1
I I9 1 0.15792560 0.93364284 0.31585121 1
I I10 1 0.50000000 0.00000000 0.00000000 1
| 0.007541
| null | null | 0.012226
| 3,933.655368
| 16.297426
|
[
1.570157889739181,
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3.647745585952685,
3.778401032533004,
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6.591427993954934,
0.5872846724133576,
3.2347019141882845,
3.8037766318330086,
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4.305697844796262,
1.4552285683154538,
1.672634043686652
] |
[
7.090510462062142,
0,
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5.820914273261815,
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0,
0,
7.370632879999999
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[
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm003460129>
|
Ce4Co2P
|
I-42d
|
Ce-Co-P
| 14
|
# generated using pymatgen
data_Ce4Co2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37063288
_cell_length_b 7.37063288
_cell_length_c 7.37063288
_cell_angle_alpha 105.84689982
_cell_angle_beta 105.84689982
_cell_angle_gamma 116.99189340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Co2P
_chemical_formula_sum 'Ce8 Co4 P2'
_cell_volume 304.20999988
_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 0.63510051 0.89910783 0.88633071 1
Ce Ce1 1 0.11489949 0.50123019 0.76400732 1
Ce Ce2 1 0.01277712 0.74876981 0.11366929 1
Ce Ce3 1 0.10089217 0.98722288 0.73599268 1
Ce Ce4 1 0.25123019 0.36489949 0.26400732 1
Ce Ce5 1 0.73722288 0.35089217 0.23599268 1
Ce Ce6 1 0.49876981 0.26277712 0.61366929 1
Ce Ce7 1 0.64910783 0.88510051 0.38633071 1
Co Co8 1 0.37500000 0.99573162 0.12073162 1
Co Co9 1 0.87500000 0.25426838 0.87926838 1
Co Co10 1 0.00426838 0.12500000 0.37926838 1
Co Co11 1 0.74573162 0.62500000 0.62073162 1
P P12 1 0.50000000 0.50000000 0.00000000 1
P P13 1 0.25000000 0.75000000 0.50000000 1
| 0.06077
| null | null | 0.006735
| 3,120.866885
| 83.807861
|
[
0,
0,
0,
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4.516175885950503,
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[
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5.78190238949063,
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[
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] |
alex<agm003686569>
|
Ce(Co2P)6
|
R-3m
|
Ce-Co-P
| 19
|
# generated using pymatgen
data_Ce(Co2P)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42010503
_cell_length_b 6.42010503
_cell_length_c 6.42010503
_cell_angle_alpha 105.29140580
_cell_angle_beta 105.29140580
_cell_angle_gamma 105.29140580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Co2P)6
_chemical_formula_sum 'Ce1 Co12 P6'
_cell_volume 229.87985925
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.86967679 0.13032321 1
Co Co2 1 0.55612341 0.81420007 0.55612341 1
Co Co3 1 0.81420007 0.55612341 0.55612341 1
Co Co4 1 0.44387659 0.44387659 0.18579993 1
Co Co5 1 0.18579993 0.44387659 0.44387659 1
Co Co6 1 0.44387659 0.18579993 0.44387659 1
Co Co7 1 0.86967679 0.13032321 0.50000000 1
Co Co8 1 0.13032321 0.50000000 0.86967679 1
Co Co9 1 0.50000000 0.13032321 0.86967679 1
Co Co10 1 0.13032321 0.86967679 0.50000000 1
Co Co11 1 0.86967679 0.50000000 0.13032321 1
Co Co12 1 0.55612341 0.55612341 0.81420007 1
P P13 1 0.23939570 0.67999235 0.23939570 1
P P14 1 0.67999235 0.23939570 0.23939570 1
P P15 1 0.23939570 0.23939570 0.67999235 1
P P16 1 0.32000765 0.76060430 0.76060430 1
P P17 1 0.76060430 0.32000765 0.76060430 1
P P18 1 0.76060430 0.76060430 0.32000765 1
| 0.096902
| null | null | 0.020492
| 3,185.95578
| 183.545166
|
[
2.4164497084410486,
2.499308616689902,
2.6550851963970645,
1.3105103776815001,
1.3554472148206975,
7.823570991784033,
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[
3.8357758685755474,
0,
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3.854755831510599,
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0,
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[
58,
58,
58,
27,
27,
27,
27,
15,
15,
15,
15
] |
[
1,
1,
1
] |
alex<agm003381112>
|
Ce3(CoP)4
|
Immm
|
Ce-Co-P
| 11
|
# generated using pymatgen
data_Ce3(CoP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88921744
_cell_length_b 3.91062448
_cell_length_c 11.77079477
_cell_angle_alpha 99.56204611
_cell_angle_beta 99.50921545
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(CoP)4
_chemical_formula_sum 'Ce3 Co4 P4'
_cell_volume 174.04272910
_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 0.35162984 0.35162984 0.70325969 1
Ce Ce1 1 0.64837016 0.64837016 0.29674031 1
Ce Ce2 1 0.50000000 1.00000000 0.00000000 1
Co Co3 1 0.90367656 0.90367656 0.80735312 1
Co Co4 1 0.25101441 0.75101441 0.50202882 1
Co Co5 1 0.74898559 0.24898559 0.49797118 1
Co Co6 1 0.09632344 0.09632344 0.19264688 1
P P7 1 0.94820458 0.44820458 0.89640916 1
P P8 1 0.05179542 0.55179542 0.10359084 1
P P9 1 0.19679472 0.19679472 0.39358944 1
P P10 1 0.80320528 0.80320528 0.60641056 1
| 0
| null | null | -0.007262
| 3,296.797104
| 120.721931
|
[
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3.408511816968966,
1.8484716999999997,
2.9518578225945795,
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2.2912913914866104,
3.968633104999999,
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4.58258278297322,
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] |
[
3.6969434,
0,
2.2637249507194664e-16,
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6.87387417445983,
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0,
0,
7.937266209999999
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[
58,
58,
58,
58,
58,
58,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm002306059>
|
Ce6CoP2
|
P-62m
|
Ce-Co-P
| 9
|
# generated using pymatgen
data_Ce6CoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69694340
_cell_length_b 7.93726621
_cell_length_c 7.93726621
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce6CoP2
_chemical_formula_sum 'Ce6 Co1 P2'
_cell_volume 201.70437884
_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 0.00000000 0.00000000 0.25260688 1
Ce Ce1 1 0.50000000 0.57056854 0.00000000 1
Ce Ce2 1 0.50000000 0.42943146 0.42943146 1
Ce Ce3 1 0.00000000 0.74739312 0.74739312 1
Ce Ce4 1 0.00000000 0.25260688 0.00000000 1
Ce Ce5 1 0.50000000 0.00000000 0.57056854 1
Co Co6 1 0.50000000 0.00000000 0.00000000 1
P P7 1 0.00000000 0.66666667 0.33333333 1
P P8 1 0.00000000 0.33333333 0.66666667 1
| 0.019871
| null | null | 0.008429
| 3,204.33049
| 85.102959
|
[
0,
0,
0,
0.4694568547380441,
2.6917425648501823,
1.1692358535183178,
1.9239995678436086,
2.263773226650031,
-0.466738618406509,
1.126312699989064,
1.3252168598168794,
2.8052103269705806
] |
[
3.636554692272921,
0,
-1.4601036384268087,
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3.5889900864669095,
-1.4601036414816821,
0,
0,
5.258678988472563
] |
[
58,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm003620472>
|
CeCoP2
|
I-4m2
|
Ce-Co-P
| 4
|
# generated using pymatgen
data_CeCoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91872845
_cell_length_b 3.91872845
_cell_length_c 5.25867899
_cell_angle_alpha 111.87582594
_cell_angle_beta 111.87582594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoP2
_chemical_formula_sum 'Ce1 Co1 P2'
_cell_volume 68.63395768
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
P P2 1 0.63075494 0.63075494 0.26150989 1
P P3 1 0.36924506 0.36924506 0.73849011 1
| 0.062445
| null | null | 0.00343
| 3,484.37943
| 105.227219
|
[
0,
0,
3.820764855,
0,
0,
0,
-8.124846806456533e-16,
2.2832091372370082,
1.9103824275000005,
1.977317115,
1.141604568618504,
5.731147282500001,
1.977317115,
1.141604568618504,
1.910382427500001,
-8.124846806456533e-16,
2.2832091372370082,
5.731147282500001
] |
[
3.9546342300000004,
0,
1.1202567028017584e-15,
-1.9773171150000013,
3.4248137058555117,
2.421515075784029e-16,
0,
0,
7.64152971
] |
[
58,
58,
27,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm002349864>
|
CeCoP
|
P6_3/mmc
|
Ce-Co-P
| 6
|
# generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95463423
_cell_length_b 3.95463423
_cell_length_c 7.64152971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoP
_chemical_formula_sum 'Ce2 Co2 P2'
_cell_volume 103.49600366
_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 0.00000000 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.66666667 0.33333333 0.75000000 1
Co Co3 1 0.33333333 0.66666667 0.25000000 1
P P4 1 0.33333333 0.66666667 0.75000000 1
P P5 1 0.66666667 0.33333333 0.25000000 1
| 0
| null | null | -0.000022
| 3,266.827896
| 115.419449
|
[
-9.266457693761037e-16,
1.754826842675706,
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1.5197246250000005,
0.8774134213378528,
2.6474183058774274,
0,
0,
5.291686010964943,
0,
0,
0.15019838096494278,
1.5197246250000005,
0.8774134213378528,
5.887795639593785,
-9.266457693761037e-16,
1.754826842675706,
0.7463080095937837
] |
[
3.0394492500000005,
0,
8.61005897665099e-16,
-1.5197246250000012,
2.632240264013559,
1.8611258975916617e-16,
0,
0,
10.28297526
] |
[
11,
11,
25,
25,
7,
7
] |
[
1,
1,
1
] |
mp-1245558
|
NaMnN
|
P6_3mc
|
Mn-N-Na
| 6
|
# generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03944925
_cell_length_b 3.03944925
_cell_length_c 10.28297526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMnN
_chemical_formula_sum 'Na2 Mn2 N2'
_cell_volume 82.26956781
_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
Na Na0 1 0.66666667 0.33333333 0.24254355 1
Na Na1 1 0.33333333 0.66666667 0.74254355 1
Mn Mn2 1 0.00000000 0.00000000 0.48539349 1
Mn Mn3 1 0.00000000 0.00000000 0.98539349 1
N N4 1 0.33333333 0.66666667 0.42742295 1
N N5 1 0.66666667 0.33333333 0.92742295 1
| 0.096879
| 0
| null | null | 1,276.851426
| 83.600182
|
[
0,
0,
0,
1.9109287399999995,
2.285543872443579,
-7.393840745217872e-16,
1.9109287399999997,
1.1427719362217896,
1.9793390549999996
] |
[
3.82185748,
0,
2.3402127648396847e-16,
-2.0992379907741566e-16,
3.4283158086653684,
-1.9793390550000012,
0,
0,
3.9586781099999997
] |
[
58,
27,
15
] |
[
1,
1,
1
] |
alex<agm002232813>
|
CeCoP
|
P-6m2
|
Ce-Co-P
| 3
|
# generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82185748
_cell_length_b 3.95867811
_cell_length_c 3.95867811
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoP
_chemical_formula_sum 'Ce1 Co1 P1'
_cell_volume 51.86871622
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.33333333 0.66666667 1
P P2 1 0.50000000 0.66666667 0.33333333 1
| 0.024558
| null | null | 0.000248
| 3,266.827896
| 114.466438
|
[
2.612687587319314,
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2.1224035404142225,
1.8860271072105452,
0.0026207806365762284,
-0.5109663648322826,
0.1601929694635879,
2.2058195330023014,
0.5805287384066986,
1.1737053662104813,
1.266754363886114,
4.253431168406699,
0.5895588795854846,
0.636297899994649,
2.1365226259687,
3.3432441531880386,
1.5753630691108362,
4.7698925302176205
] |
[
3.767197670349447,
0,
-1.0395325267486646,
-0.28685191663812526,
3.7562606764647497,
-1.039532524753496,
0,
0,
7.345804860997585
] |
[
58,
58,
27,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm002305362>
|
CeCoP
|
I4_1md
|
Ce-Co-P
| 6
|
# generated using pymatgen
data_CeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90799260
_cell_length_b 3.90799260
_cell_length_c 7.34580486
_cell_angle_alpha 105.42648018
_cell_angle_beta 105.42648018
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoP
_chemical_formula_sum 'Ce2 Co2 P2'
_cell_volume 103.94737345
_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 0.75069771 0.75069771 0.50139542 1
Ce Ce1 1 0.00069771 0.50069771 0.00139542 1
Co Co2 1 0.58723814 0.08723814 0.17447629 1
Co Co3 1 0.33723814 0.33723814 0.67447629 1
P P4 1 0.16939663 0.16939663 0.33879327 1
P P5 1 0.41939663 0.91939663 0.83879327 1
| 0.003511
| null | null | -0.000006
| 3,266.827896
| 110.384224
|
[
2.8571101424999994,
4.246735821883089,
2.7765298633444315,
0.9523700474999999,
1.148045982817458,
3.075279880672379,
2.8571101424999994,
4.264263899549105,
-0.8108443066590426,
0.9523700474999999,
1.1305179051514418,
6.662654050675853,
2.8571101425,
2.1310594941256875,
4.880346543362323,
0.9523700474999998,
3.26372231057486,
0.971463200654487,
2.8571101425,
1.887665712938279,
0.9259458603532148,
0.9523700474999998,
3.5071160917622684,
4.925863883663595
] |
[
3.80948019,
0,
2.3326338605493753e-16,
-3.303351134612453e-16,
5.394781804700547,
-2.00691909598319,
0,
0,
7.85872884
] |
[
58,
58,
58,
58,
27,
27,
15,
15
] |
[
1,
1,
1
] |
alex<agm002178297>
|
Ce2CoP
|
P2_1/m
|
Ce-Co-P
| 8
|
# generated using pymatgen
data_Ce2CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80948019
_cell_length_b 5.75598775
_cell_length_c 7.85872884
_cell_angle_alpha 110.40576328
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CoP
_chemical_formula_sum 'Ce4 Co2 P2'
_cell_volume 161.50720736
_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 0.75000000 0.78719325 0.55433431 1
Ce Ce1 1 0.25000000 0.21280675 0.44566569 1
Ce Ce2 1 0.75000000 0.79044233 0.09868129 1
Ce Ce3 1 0.25000000 0.20955767 0.90131871 1
Co Co4 1 0.75000000 0.39502237 0.72188831 1
Co Co5 1 0.25000000 0.60497763 0.27811169 1
P P6 1 0.75000000 0.34990585 0.20718091 1
P P7 1 0.25000000 0.65009415 0.79281909 1
| 0.076613
| null | null | 0.000299
| 3,203.675242
| 87.451752
|
[
4.019629387500001,
2.3207341089156555,
1.6823119853726957e-15,
8.881784197001252e-16,
4.641468217831311,
2.6647523333333347,
1.3398764625000006,
2.3207341089156555,
5.3295046666666686,
8.881784197001252e-16,
4.641468217831311,
6.6618808066858115,
4.019629387500001,
2.3207341089156555,
3.997128500000002,
1.3398764625000006,
2.3207341089156555,
1.332376193314191,
2.6797529250000003,
3.226706931822367,
2.664752333333335,
1.4545337110255134,
3.9340875748268385,
7.994257000000002,
4.134286636025513,
0.707380643004472,
5.3295046666666686,
1.225219213974488,
0.7073806430044715,
5.12783833949466e-16,
-1.4545337110255114,
3.93408757482684,
5.329504666666668,
8.337511317229485e-16,
1.4147612860089445,
2.664752333333334
] |
[
5.359505850000001,
0,
1.5182244432673452e-15,
-2.6797529249999994,
4.641468217831311,
3.281750842107007e-16,
0,
0,
7.994257
] |
[
39,
39,
39,
5,
5,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
mp-5971
|
YBPt2
|
P6_222
|
B-Pt-Y
| 12
|
# generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35950585
_cell_length_b 5.35950585
_cell_length_c 7.99425700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBPt2
_chemical_formula_sum 'Y3 B3 Pt6'
_cell_volume 198.86494576
_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
Y Y0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.66666667 1
Y Y2 1 0.50000000 0.00000000 0.33333333 1
B B3 1 0.50000000 0.50000000 0.16666667 1
B B4 1 0.00000000 0.50000000 0.50000000 1
B B5 1 0.50000000 0.00000000 0.83333333 1
Pt Pt6 1 0.15240450 0.84759550 0.66666667 1
Pt Pt7 1 0.30480900 0.15240450 0.00000000 1
Pt Pt8 1 0.15240450 0.30480900 0.33333333 1
Pt Pt9 1 0.69519100 0.84759550 0.00000000 1
Pt Pt10 1 0.84759550 0.69519100 0.33333333 1
Pt Pt11 1 0.84759550 0.15240450 0.66666667 1
| 0
| 0
| 159.169948
| 0.000004
| 7,763.673463
| 134.570877
|
[
-1.3414127174999995,
2.3233949806290366,
3.995424775,
1.3414127175000001,
2.323394980629037,
6.659041265030503,
2.682825435,
3.6055397709968873e-17,
1.3318082849694985,
1.3414127175000001,
2.323394980629037,
2.663616516666668,
-1.3414127174999995,
2.3233949806290366,
7.99084955,
2.682825435,
3.6055397709968873e-17,
5.327233033333334,
4.139851992765416,
0.7077153117437278,
6.659041265030503,
1.457026557765416,
3.939074649514346,
3.9954247750000014,
2.6828254350000007,
3.231359337770618,
1.3318082849694992,
1.2257988772345838,
0.7077153117437284,
3.9954247750000005,
-1.0719621076428412e-15,
1.4154306234874554,
1.331808284969498,
-1.4570265577654162,
3.939074649514346,
6.659041265030502
] |
[
5.36565087,
0,
1.5199651857591861e-15,
-2.6828254349999994,
4.646789961258074,
3.2855135816438554e-16,
0,
0,
7.99084955
] |
[
39,
39,
39,
5,
5,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm002201130>
|
YBPt2
|
P6_422
|
B-Pt-Y
| 12
|
# generated using pymatgen
data_YBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36565087
_cell_length_b 5.36565087
_cell_length_c 7.99084955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBPt2
_chemical_formula_sum 'Y3 B3 Pt6'
_cell_volume 199.23627242
_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
Y Y0 1 0.00000000 0.50000000 0.50000000 1
Y Y1 1 0.50000000 0.00000000 0.16666667 1
Y Y2 1 0.50000000 0.50000000 0.83333333 1
B B3 1 0.50000000 0.00000000 0.66666667 1
B B4 1 0.00000000 0.50000000 0.00000000 1
B B5 1 0.50000000 0.50000000 0.33333333 1
Pt Pt6 1 0.15230198 0.30460396 0.16666667 1
Pt Pt7 1 0.30460396 0.15230198 0.50000000 1
Pt Pt8 1 0.15230198 0.84769802 0.83333333 1
Pt Pt9 1 0.69539604 0.84769802 0.50000000 1
Pt Pt10 1 0.84769802 0.15230198 0.83333333 1
Pt Pt11 1 0.84769802 0.69539604 0.16666667 1
| 0.000084
| null | null | -0
| 7,763.673463
| 134.215485
|
[
5.248143946978723,
3.623622449967799,
8.684765620751438,
1.6988998346884612,
1.1730188126352181,
2.988451584732992,
3.473521890833592,
2.398320631301509,
5.836608602742215,
2.6732327959941893,
3.6314698510062433,
4.225525600283435,
5.259509449546406,
3.631469851006243,
5.621435777712338,
4.343083571682764,
1.2130012158796457,
4.225525600283434,
4.273810985672994,
1.165171411596774,
7.447691605200996,
2.603960209984419,
3.5836400467233713,
7.447691605200996,
1.6875343321207772,
1.1651714115967735,
6.051781427772092
] |
[
5.1294613181063795,
0,
2.768561997742215,
1.8175824635608044,
4.796641262603018,
2.768561997742215,
0,
0,
6.13609321
] |
[
39,
39,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm002362051>
|
Y2BPt6
|
R-3m
|
B-Pt-Y
| 9
|
# generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82892005
_cell_length_b 5.82892005
_cell_length_c 6.13609321
_cell_angle_alpha 61.64260502
_cell_angle_beta 61.64260502
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BPt6
_chemical_formula_sum 'Y2 B1 Pt6'
_cell_volume 150.97357784
_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 0.24455004 0.24455004 0.26634988 1
Y Y1 1 0.75544996 0.75544996 0.73365012 1
B B2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.24291402 0.74711446 0.76705751 1
Pt Pt4 1 0.24291402 0.24291402 0.76705751 1
Pt Pt5 1 0.74711446 0.24291402 0.76705751 1
Pt Pt6 1 0.75708598 0.25288554 0.23294249 1
Pt Pt7 1 0.25288554 0.75708598 0.23294249 1
Pt Pt8 1 0.75708598 0.75708598 0.23294249 1
| 0
| null | null | 0.000083
| 8,193.142567
| 151.836365
|
[
1.1527801293627318,
1.6773669584657767,
2.9052847949999996,
4.013862100637268,
3.3547339169315533,
-1.2917550286835795e-15,
0,
0,
0,
3.7944468434055647,
0.8409850783049472,
4.353940647862844,
3.7944468434055643,
0.8409850783049472,
1.4566288840314585,
3.7944468434055643,
3.350130668466428,
2.9052847659471506,
1.3721953865944359,
4.191115797092383,
-1.448655852862846,
1.3721953865944359,
4.191115797092383,
1.4486559109685393,
1.372195386594436,
1.681970206930903,
2.905284741913378e-8
] |
[
5.16664223,
0,
3.1636559346545216e-16,
-3.0812731150209675e-16,
5.03210087539733,
-2.905284795000002,
0,
0,
5.810569589999999
] |
[
39,
39,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003506097>
|
Y2BPt6
|
P-3m1
|
B-Pt-Y
| 9
|
# generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16664223
_cell_length_b 5.81056959
_cell_length_c 5.81056959
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BPt6
_chemical_formula_sum 'Y2 B1 Pt6'
_cell_volume 151.06937581
_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 0.22311979 0.66666667 0.33333333 1
Y Y1 1 0.77688021 0.33333333 0.66666667 1
B B2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.73441254 0.33424811 0.16712405 1
Pt Pt4 1 0.73441254 0.83287595 0.16712405 1
Pt Pt5 1 0.73441254 0.83287595 0.66575189 1
Pt Pt6 1 0.26558746 0.66575189 0.83287595 1
Pt Pt7 1 0.26558746 0.16712405 0.83287595 1
Pt Pt8 1 0.26558746 0.16712405 0.33424811 1
| 0.052498
| null | null | 0.000078
| 8,193.142567
| 154.804825
|
[
5.169065001370618,
3.655080914863215,
8.95308321,
1.7230216671235394,
1.218360304954405,
2.9843610700000003,
3.446043334247079,
2.43672060990881,
5.96872214,
2.5616861638109514,
3.6873905143214762,
7.500473691233222,
4.3304005046832055,
1.186050705496144,
7.500473691233222,
5.2147576751193325,
3.6873905143214762,
5.968722139999999,
4.3304005046832055,
1.186050705496144,
4.436970588766777,
1.6773289933748239,
1.186050705496144,
5.968722140000001,
2.5616861638109514,
3.6873905143214762,
4.436970588766778
] |
[
5.169065001370618,
0,
2.9843610700000003,
1.7230216671235397,
4.87344121981762,
2.9843610700000003,
0,
0,
5.96872214
] |
[
39,
39,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm002256363>
|
Y2BPt6
|
Fm-3m
|
B-Pt-Y
| 9
|
# generated using pymatgen
data_Y2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96872214
_cell_length_b 5.96872214
_cell_length_c 5.96872214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BPt6
_chemical_formula_sum 'Y2 B1 Pt6'
_cell_volume 150.35888184
_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 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.75000000 0.75000000 0.75000000 1
B B2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.24337027 0.75662973 0.24337027 1
Pt Pt4 1 0.24337027 0.75662973 0.75662973 1
Pt Pt5 1 0.75662973 0.75662973 0.24337027 1
Pt Pt6 1 0.75662973 0.24337027 0.75662973 1
Pt Pt7 1 0.24337027 0.24337027 0.75662973 1
Pt Pt8 1 0.75662973 0.24337027 0.24337027 1
| 0.014246
| null | null | 0.00333
| 8,193.142567
| 153.232681
|
[
0,
0,
0,
3.2542403754800775,
1.214017818931833e-16,
5.752738591156549,
4.881360563220116,
2.818254834561994,
-3.4516431557651766,
1.6271201877400383,
2.818254834561994,
1.1505477180782746,
3.2542403754800766,
5.636509669123988,
-1.1505477188434514,
3.825850886588721,
1.011124902049455,
3.9436551427466835,
1.0372655915263593,
3.818846509167274,
2.9596311664909996,
4.8752792015184365,
0.8065382579072594,
0.008600343430318595,
3.3723585295743606,
3.8188465091672747,
-2.292495093000759,
-1.6210388260383615,
4.82997141121673,
2.29249509272623,
2.216974783953717,
1.8176631599567148,
-0.658535730334452,
3.7198954558977926,
2.807721607117819,
1.6425597060966257,
-0.465655080417717,
2.8287880620061694,
0.6585357300599227,
-0.11811815409428393,
1.8176631599567146,
4.593590529157306,
1.5150833953474325,
1.0111249020494553,
2.309695780623713,
1.7391569801326439,
4.625384767074533,
-0.008600344467162896,
-0.5716105111086445,
4.625384767074533,
-1.6425597065901354
] |
[
6.508480750960155,
0,
-2.3010954376869015,
-3.2542403754800784,
5.636509669123988,
-2.30109543615655,
0,
0,
6.90328631
] |
[
39,
5,
5,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003589425>
|
Y(BPt3)4
|
Im-3
|
B-Pt-Y
| 17
|
# generated using pymatgen
data_Y(BPt3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90328631
_cell_length_b 6.90328631
_cell_length_c 6.90328631
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BPt3)4
_chemical_formula_sum 'Y1 B4 Pt12'
_cell_volume 253.24784959
_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 1.00000000 0.50000000 0.00000000 1
B B3 1 1.00000000 1.00000000 0.50000000 1
B B4 1 0.50000000 0.00000000 0.00000000 1
Pt Pt5 1 0.17938848 0.50186875 0.32248027 1
Pt Pt6 1 0.32248027 0.17938848 0.50186875 1
Pt Pt7 1 0.50186875 0.32248027 0.17938848 1
Pt Pt8 1 0.32248027 0.82061152 0.14309179 1
Pt Pt9 1 0.49813125 0.67751973 0.82061152 1
Pt Pt10 1 0.67751973 0.82061152 0.49813125 1
Pt Pt11 1 0.85690821 0.67751973 0.17938848 1
Pt Pt12 1 0.14309179 0.32248027 0.82061152 1
Pt Pt13 1 0.67751973 0.17938848 0.85690821 1
Pt Pt14 1 0.17938848 0.85690821 0.67751973 1
Pt Pt15 1 0.82061152 0.14309179 0.32248027 1
Pt Pt16 1 0.82061152 0.49813125 0.67751973 1
| 0.064286
| null | null | 0.000153
| 8,742.190075
| 158.938232
|
[
0.13826522489582327,
3.7904993234050894,
0.24558962825777045,
3.3915251794195953,
1.1207726440171955,
0.14766300389062212,
0.1247010996169031,
0.0713728353333432,
0.22149668521464505,
0.8941843841416911,
1.2414859123613209,
4.488028327303827,
0.18411249608019836,
3.6447706190732947,
3.199016853254912,
3.3734434789513377,
1.2414859123613209,
3.09222300238432,
2.6396314051889727,
3.6447706190732947,
1.8165770848781755,
0.939156534476158,
1.4250873072828945,
1.6681497998918364
] |
[
5.024282225496551,
0,
-2.8286353366326775,
-1.3992764598244918,
5.0199139490913085,
-2.4854245984288523,
0,
0,
5.876436116047254
] |
[
39,
39,
5,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm003468989>
|
Y2BPt5
|
Cm
|
B-Pt-Y
| 8
|
# generated using pymatgen
data_Y2BPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76581215
_cell_length_b 5.77363370
_cell_length_c 5.87643612
_cell_angle_alpha 115.49792443
_cell_angle_beta 119.37920327
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2BPt5
_chemical_formula_sum 'Y2 B1 Pt5'
_cell_volume 148.21232445
_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 0.76218526 0.24490751 0.52437052 1
Y Y1 1 0.26279319 0.77673469 0.52558638 1
B B2 1 0.97122059 0.98578206 0.94244117 1
Pt Pt3 1 0.25969493 0.75268781 0.01284524 1
Pt Pt4 1 0.27241480 0.27393763 0.03355989 1
Pt Pt5 1 0.75315031 0.75268781 0.01284524 1
Pt Pt6 1 0.76114509 0.27393763 0.03355989 1
Pt Pt7 1 0.73401322 0.71611320 0.46802644 1
| 0.059643
| null | null | 0.00004
| 8,041.160707
| 135.181061
|
[
0,
0,
4.7411125,
-1.1977165098724031e-16,
1.9560195,
1.493099595175,
-1.1977165098724031e-16,
1.9560195,
7.989125404825,
1.9560195,
0,
1.493099595175,
1.9560195,
0,
7.989125404825,
1.9560194999999998,
1.9560195,
2.7100578339,
1.9560194999999998,
1.9560195,
6.772167166100001,
0,
0,
0
] |
[
3.912039,
0,
2.3954330197448063e-16,
-2.3954330197448063e-16,
3.912039,
2.3954330197448063e-16,
0,
0,
9.482225
] |
[
37,
29,
29,
29,
29,
16,
16,
16
] |
[
1,
1,
1
] |
mp-1025519
|
RbCu4S3
|
P4/mmm
|
Cu-Rb-S
| 8
|
# generated using pymatgen
data_RbCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91203900
_cell_length_b 3.91203900
_cell_length_c 9.48222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu4S3
_chemical_formula_sum 'Rb1 Cu4 S3'
_cell_volume 145.11643733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.15746300 1
Cu Cu2 1 0.00000000 0.50000000 0.84253700 1
Cu Cu3 1 0.50000000 0.00000000 0.15746300 1
Cu Cu4 1 0.50000000 0.00000000 0.84253700 1
S S5 1 0.50000000 0.50000000 0.28580400 1
S S6 1 0.50000000 0.50000000 0.71419600 1
S S7 1 0.00000000 0.00000000 0.00000000 1
| 0.043674
| 0
| null | -0.000021
| 2,272.077712
| 51.163223
|
[
4.834426825884655,
3.0072293273218573,
2.8397878947070927,
2.6680578243373803,
1.6596510869454928,
8.995582131172984,
3.751242325111018,
2.3334402071336755,
5.917685012940038,
6.222118122299793,
3.8704352696488993,
7.109421601377065,
1.2803665279222425,
0.7964451446184518,
4.725948424503012,
3.085894354108642,
0.30544344960305403,
3.58132250236668,
1.638022898549098,
2.6330439892743573,
3.581322502366682,
0.47308725060775764,
0.29428139170342665,
2.731568402653271,
7.029397399614279,
4.372599022563925,
9.103801623226806,
5.8644617516729385,
2.033836424992994,
8.254047523513396,
4.416590296113394,
4.361436964664296,
8.254047523513396,
0,
0,
0
] |
[
5.202746314554544,
0,
1.7675466079400384,
2.2997383356674925,
4.666880414267351,
1.7675466079400384,
0,
0,
8.30027681
] |
[
39,
39,
39,
5,
5,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] |
alex<agm002255740>
|
Y3B2Pt7
|
C2/m
|
B-Pt-Y
| 12
|
# generated using pymatgen
data_Y3B2Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49479665
_cell_length_b 5.49479665
_cell_length_c 8.30027681
_cell_angle_alpha 71.23566098
_cell_angle_beta 71.23566098
_cell_angle_gamma 60.01581715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3B2Pt7
_chemical_formula_sum 'Y3 B2 Pt7'
_cell_volume 201.53565817
_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 0.35562323 0.35562323 0.93230877 1
Y Y1 1 0.64437677 0.64437677 0.06769123 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
B B3 1 0.17065900 0.17065900 0.49668861 1
B B4 1 0.82934100 0.82934100 0.50331139 1
Pt Pt5 1 0.93455083 0.43580213 0.70261329 1
Pt Pt6 1 0.43580213 0.93455083 0.70261329 1
Pt Pt7 1 0.93694259 0.93694259 0.69776254 1
Pt Pt8 1 0.06305741 0.06305741 0.30223746 1
Pt Pt9 1 0.56419787 0.06544917 0.29738671 1
Pt Pt10 1 0.06544917 0.56419787 0.29738671 1
Pt Pt11 1 0.00000000 0.00000000 0.00000000 1
| 0.093245
| null | null | 0
| 7,958.97041
| 166.720917
|
[
2.1350047250000004,
1.2326455526998723,
9.134280775933078,
-6.021113034086294e-16,
2.4652911053997455,
1.6269782940669248,
0,
0,
0,
-6.021113034086294e-16,
2.4652911053997455,
7.2537425748936855,
2.1350047250000004,
1.2326455526998723,
3.507516495106317
] |
[
4.270009450000001,
0,
1.209595231614973e-15,
-2.1350047250000013,
3.697936658099618,
2.614626702635725e-16,
0,
0,
10.76125907
] |
[
57,
57,
15,
35,
35
] |
[
1,
1,
1
] |
mp-570988
|
La2PBr2
|
P-3m1
|
Br-La-P
| 5
|
# generated using pymatgen
data_La2PBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27000945
_cell_length_b 4.27000945
_cell_length_c 10.76125907
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PBr2
_chemical_formula_sum 'La2 P1 Br2'
_cell_volume 169.92269601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.15118847 1
La La1 1 0.66666667 0.33333333 0.84881153 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.66666667 0.33333333 0.32593923 1
Br Br4 1 0.33333333 0.66666667 0.67406077 1
| 0
| 0
| null | null | 4,528.144146
| 15.390484
|
[
1.0175034886590986,
7.790443651511983,
4.583904941132271,
-0.3532591272793624,
6.632077982911236,
-1.591450230880934,
2.6397014282548024,
0.713456656394619,
2.1731548177202025,
4.010464044193263,
1.8718223249953656,
8.348509989733406,
2.0560154731635945,
0,
9.262454226999807,
3.127629597976653,
5.612904834862328,
4.371296123081206,
3.3330465860173413,
1.390472144072787,
5.296710000474622,
0.32415833089655893,
7.113428163833814,
1.4603497583778502,
1.8286024584569505,
4.251950153953301,
-1.480887275231324,
0.5295753189372472,
2.8909954730442733,
2.3857636357712684
] |
[
4.112030946327188,
0,
-0.9127601646306291,
-0.45482602941328804,
8.503900307906601,
-2.049014385832019,
0,
0,
9.718834309315122
] |
[
57,
57,
57,
57,
15,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm003655743>
|
La4PBr5
|
C2/m
|
Br-La-P
| 10
|
# generated using pymatgen
data_La4PBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21211700
_cell_length_b 8.75908940
_cell_length_c 9.71883431
_cell_angle_alpha 103.52856239
_cell_angle_beta 102.51520384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4PBr5
_chemical_formula_sum 'La4 P1 Br5'
_cell_volume 339.85112554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.65122570 0.08389758 0.30245140 1
La La1 1 0.99964649 0.22011339 0.99929299 1
La La2 1 0.34877430 0.91610242 0.69754860 1
La La3 1 0.00035351 0.77988661 0.00070701 1
P P4 1 0.50000000 0.00000000 0.00000000 1
Br Br5 1 0.16638942 0.33996112 0.33277885 1
Br Br6 1 0.17135469 0.83649007 0.34270938 1
Br Br7 1 0.82864531 0.16350993 0.65729062 1
Br Br8 1 0.50000000 0.50000000 0.00000000 1
Br Br9 1 0.83361058 0.66003888 0.66722115 1
| 0
| null | null | -0.000003
| 4,702.371422
| 17.087805
|
[
0.34316916348154614,
0.7093422007090062,
3.4551592210427025,
2.133845073203752,
3.399419696188846,
6.562969859615519,
-0.27118365313576553,
1.7913995610627413,
6.138989712585468,
2.748197889821063,
2.317362335835111,
3.879139368072753,
0.2799146762542077,
3.133595538621435,
1.3457299510644836,
2.19709956043109,
0.9751663582764167,
8.672399129593739
] |
[
4.546049520212953,
0,
-0.772512241668463,
-2.069035283527655,
4.108761896897852,
-0.31703323780647225,
0,
0,
11.107674560133157
] |
[
57,
57,
15,
15,
35,
35
] |
[
1,
1,
1
] |
alex<agm003607929>
|
LaPBr
|
C2/m
|
Br-La-P
| 6
|
# generated using pymatgen
data_LaPBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61121908
_cell_length_b 4.61121908
_cell_length_c 11.10767456
_cell_angle_alpha 93.94234305
_cell_angle_beta 99.64417229
_cell_angle_gamma 115.52066187
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPBr
_chemical_formula_sum 'La2 P2 Br2'
_cell_volume 207.47619912
_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
La La0 1 0.84593872 0.82735865 0.67329737 1
La La1 1 0.15406128 0.17264135 0.32670263 1
P P2 1 0.86121899 0.56400502 0.42522401 1
P P3 1 0.13878101 0.43599498 0.57477599 1
Br Br4 1 0.59131797 0.23733825 0.82865622 1
Br Br5 1 0.40868203 0.76266175 0.17134378 1
| 0.072836
| null | null | -0
| 4,563.599943
| 19.680025
|
[
5.502506156052587,
3.3281617285785297,
3.6661408885981817,
4.340155628156922,
2.625120163076566,
8.016338258400914,
1.9630462998204854,
1.1873381657744748,
0.7397115510981588,
2.9597036363811298,
1.7901610813653115,
5.096217208016901
] |
[
4.033427888655922,
0,
1.0777113387056905,
1.8727344606682375,
3.5723110408827803,
1.0777113387056905,
0,
0,
8.08658201
] |
[
57,
57,
15,
35
] |
[
1,
1,
1
] |
alex<agm005105109>
|
La2PBr
|
R3m
|
Br-La-P
| 4
|
# generated using pymatgen
data_La2PBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17492542
_cell_length_b 4.17492542
_cell_length_c 8.08658201
_cell_angle_alpha 75.04033063
_cell_angle_beta 75.04033063
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PBr
_chemical_formula_sum 'La2 P1 Br1'
_cell_volume 116.51680224
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.06834492 0.06834492 0.79496524 1
La La1 1 0.26514793 0.26514793 0.20455621 1
P P2 1 0.66762744 0.66762744 0.99711767 1
Br Br3 1 0.49887872 0.49887872 0.50336384 1
| 0.025881
| null | null | 0.000033
| 4,040.554027
| 38.381447
|
[
4.56914873922966,
2.780391866578552,
7.272810449825471,
1.4062315327989563,
0.8557118490696579,
2.8349580187762093,
2.9876901360143076,
1.8180518578241047,
5.05388423430084,
0,
0,
0
] |
[
4.094000498623427,
0,
1.1645173343008397,
1.881379773405188,
3.6361037156482094,
1.1645173343008397,
0,
0,
7.7787338
] |
[
57,
57,
15,
35
] |
[
1,
1,
1
] |
alex<agm002305287>
|
La2PBr
|
R-3m
|
Br-La-P
| 4
|
# generated using pymatgen
data_La2PBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25639997
_cell_length_b 4.25639997
_cell_length_c 7.77873380
_cell_angle_alpha 74.12187093
_cell_angle_beta 74.12187093
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PBr
_chemical_formula_sum 'La2 P1 Br1'
_cell_volume 115.79586817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.23533758 0.23533758 0.29398726 1
La La1 1 0.76466242 0.76466242 0.70601274 1
P P2 1 0.50000000 0.50000000 0.50000000 1
Br Br3 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | -0.000041
| 4,040.554027
| 40.411751
|
[
0,
0,
0,
2.62094043973332,
0.9011702358792985,
1.8491138205130901,
0.6103002845491563,
2.703510707637896,
1.8491138209180271,
2.0985745257553945,
2.341110504300451,
0.2664273049051144,
1.1326661985270823,
1.263570439216743,
3.431800336526003
] |
[
3.6262605173254023,
0,
-1.1968478098918467,
-0.39501979304292556,
3.604680943517194,
-1.1968478090819723,
0,
0,
6.091923260404936
] |
[
57,
26,
26,
15,
15
] |
[
1,
1,
1
] |
mp-6956
|
La(FeP)2
|
I4/mmm
|
Fe-La-P
| 5
|
# generated using pymatgen
data_La(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81866600
_cell_length_b 3.81866600
_cell_length_c 6.09192326
_cell_angle_alpha 108.26548084
_cell_angle_beta 108.26548084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(FeP)2
_chemical_formula_sum 'La1 Fe2 P2'
_cell_volume 79.63064913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.64946400 0.64946400 0.29892800 1
P P4 1 0.35053600 0.35053600 0.70107200 1
| 0
| 0
| null | 0.000036
| 2,888.899597
| 115.944527
|
[
3.3336322914512944,
2.8839033075,
2.7339149193447305,
0.46071430690576165,
0.9613011025,
7.614695564722214,
0.9491978808827931,
2.8839033075,
-0.14460123962477808,
2.845148717474263,
0.9613011025,
10.493211723691722,
2.645073769929545,
2.8839033075,
9.195333316282873,
1.1492728284275113,
0.9613011025,
1.1532771677840694
] |
[
3.7943465983570563,
0,
-0.5837674259330561,
-2.3545086363868936e-16,
3.84520441,
2.3545086363868936e-16,
0,
0,
10.93237791
] |
[
19,
19,
27,
27,
33,
33
] |
[
1,
1,
1
] |
alex<agm003270449>
|
KCoAs
|
P2_1/m
|
As-Co-K
| 6
|
# generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83899082
_cell_length_b 3.84520441
_cell_length_c 10.93237791
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.74648377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCoAs
_chemical_formula_sum 'K2 Co2 As2'
_cell_volume 159.50381223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.87857875 0.75000000 0.29698942 1
K K1 1 0.12142125 0.25000000 0.70301058 1
Co Co2 1 0.25016109 0.75000000 0.00013123 1
Co Co3 1 0.74983891 0.25000000 0.99986877 1
As As4 1 0.69710916 0.75000000 0.87833434 1
As As5 1 0.30289084 0.25000000 0.12166566 1
| 0.019154
| null | null | 0.000208
| 4,280.430983
| 34.027225
|
[
-1.1764377635087962e-16,
1.92126867,
8.558440402759222,
1.92126867,
0,
2.133714847240778,
0,
0,
5.346077625,
1.9212686699999997,
1.92126867,
5.346077625,
-1.1764377635087962e-16,
1.92126867,
4.0315086788704875,
1.92126867,
0,
6.660646571129512
] |
[
3.84253734,
0,
2.3528755270175923e-16,
-2.3528755270175923e-16,
3.84253734,
2.3528755270175923e-16,
0,
0,
10.69215525
] |
[
19,
19,
27,
27,
33,
33
] |
[
1,
1,
1
] |
alex<agm003270457>
|
KCoAs
|
P4/nmm
|
As-Co-K
| 6
|
# generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84253734
_cell_length_b 3.84253734
_cell_length_c 10.69215525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCoAs
_chemical_formula_sum 'K2 Co2 As2'
_cell_volume 157.87066912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.80044109 1
K K1 1 0.50000000 0.00000000 0.19955891 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.00000000 0.50000000 0.37705295 1
As As5 1 0.50000000 0.00000000 0.62294705 1
| 0.016737
| null | null | 0.000226
| 4,280.430983
| 29.849379
|
[
0.9610441574999999,
0.9200287050147479,
2.1229869498933276,
2.8831324725000003,
2.9255467682970715,
8.530222428645862,
0.9610441574999998,
2.8845367823345796,
5.3144176928812685,
2.8831324725000003,
0.9610386909772397,
5.338791685657919,
0.9610441574999999,
0.9777783271895472,
6.6528704537570515,
2.8831324725000003,
2.8677971461222724,
4.000338924782137
] |
[
3.84417663,
0,
2.3538793026432796e-16,
-2.3547358471354435e-16,
3.8455754733118193,
-0.04759312146081162,
0,
0,
10.7008025
] |
[
19,
19,
27,
27,
33,
33
] |
[
1,
1,
1
] |
alex<agm003270453>
|
KCoAs
|
P2_1/m
|
As-Co-K
| 6
|
# generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417663
_cell_length_b 3.84586997
_cell_length_c 10.70080250
_cell_angle_alpha 90.70906053
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCoAs
_chemical_formula_sum 'K2 Co2 As2'
_cell_volume 158.19072699
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.23924344 0.19945918 1
K K1 1 0.75000000 0.76075656 0.80054082 1
Co Co2 1 0.25000000 0.75009236 0.49997343 1
Co Co3 1 0.75000000 0.24990764 0.50002657 1
As As4 1 0.25000000 0.25426060 0.62284782 1
As As5 1 0.75000000 0.74573940 0.37715218 1
| 0.016738
| null | null | 0.000208
| 4,280.430983
| 30.819483
|
[
8.079725190646211e-10,
5.305397900480424,
-0.06481074972212257,
1.5952930000460093,
0.3021101010927567,
5.848204501238834,
3.2659331626899467e-10,
2.144512930089641,
0.40042205330908526,
1.5952930006200827,
4.071656420006299,
2.320113198037377,
2.3389871780897503e-10,
1.5358515815668818,
3.4632805534793354,
1.5952930005273882,
3.46299507148354,
5.382971698207626
] |
[
3.190586,
0,
1.9536704661521787e-16,
-1.5952929991460185,
5.607508001573181,
-1.6017870884832883,
0,
0,
7.38518084
] |
[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
mp-1094901
|
MgCd2
|
C2/m
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19058600
_cell_length_b 6.04605885
_cell_length_c 7.38518084
_cell_angle_alpha 105.36283979
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.29902745
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 132.13001735
_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
Mg Mg0 1 0.47306200 0.94612400 0.19643100 1
Mg Mg1 1 0.52693800 0.05387600 0.80356900 1
Cd Cd2 1 0.19121800 0.38243600 0.13716700 1
Cd Cd3 1 0.86305400 0.72610800 0.47164500 1
Cd Cd4 1 0.13694600 0.27389200 0.52835500 1
Cd Cd5 1 0.80878200 0.61756400 0.86283300 1
| 0.039545
| 0
| null | 0.000002
| 1,221.951454
| 43.052128
|
[
1.9542526418025237,
4.9294529043696675,
6.131955258100462,
-1.8701829301561937e-8,
1.8337080786465723,
-0.38243945368365206,
-1.7012667766620064e-8,
5.51806703630793,
0.8711103808267157,
2.1462358426515856e-8,
4.187491807145032,
3.2313968094661276,
-1.9140032134301645e-8,
0.8779105748299068,
3.140526958036568,
1.9542526422407267,
5.885250408186334,
2.6089888463802424,
1.9542526016383368,
2.5756691758712074,
2.518118994950682,
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1.2450939467083098,
4.8784054235900935,
1.9542526219259848,
4.200911744588802,
0.9957680287348518,
1.1747099084767353e-9,
2.5622492384274382,
4.753747775681958,
1.9542526396955697,
0.3338145442726895,
1.9776513050332107,
-1.659487504177597e-8,
6.429346438743551,
3.771864499383599
] |
[
3.90850524,
0,
2.393269215808329e-16,
-1.9542526168993055,
6.76316098301624,
-2.7643248955831896,
0,
0,
8.5138407
] |
[
37,
37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-10985
|
RbCu3S2
|
C2/m
|
Cu-Rb-S
| 12
|
# generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90850524
_cell_length_b 7.56313043
_cell_length_c 8.51384070
_cell_angle_alpha 111.43836268
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.97467220
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu3S2
_chemical_formula_sum 'Rb2 Cu6 S4'
_cell_volume 225.05358919
_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 0.86443410 0.72886819 0.95688703 1
Rb Rb1 1 0.13556590 0.27113181 0.04311297 1
Cu Cu2 1 0.40795029 0.81590059 0.36722847 1
Cu Cu3 1 0.30958097 0.61916193 0.58057952 1
Cu Cu4 1 0.06490386 0.12980773 0.41101987 1
Cu Cu5 1 0.93509614 0.87019227 0.58898013 1
Cu Cu6 1 0.69041903 0.38083807 0.41942048 1
Cu Cu7 1 0.59204971 0.18409941 0.63277153 1
S S8 1 0.81057310 0.62114620 0.31863621 1
S S9 1 0.18942690 0.37885380 0.68136379 1
S S10 1 0.52467889 0.04935777 0.24831240 1
S S11 1 0.47532111 0.95064223 0.75168760 1
| 0.077592
| 0.4676
| 42.686272
| null | 2,536.164037
| 46.478291
|
[
0.9388279616846666,
2.9047401181965786,
2.1391721562945665,
2.9054156493984444,
0.9367352881856615,
8.540157033705434,
2.8830347433757426,
2.880958696398288,
5.339664595,
0.9612088677073682,
0.960516709983952,
5.339664595,
0.9716490404635368,
2.8718953882277485,
6.667269598970051,
2.872594570619575,
0.9695800181544914,
4.012059591029949
] |
[
3.841476403061696,
0,
-0.02600309402413701,
0.002767208021414481,
3.84147540638224,
0.026003094024137478,
0,
0,
10.67932919
] |
[
19,
19,
27,
27,
33,
33
] |
[
1,
1,
1
] |
alex<agm003270452>
|
KCoAs
|
C2/m
|
As-Co-K
| 6
|
# generated using pymatgen
data_KCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84156441
_cell_length_b 3.84156441
_cell_length_c 10.67932919
_cell_angle_alpha 90.38783130
_cell_angle_beta 89.61216870
_cell_angle_gamma 89.96135403
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCoAs
_chemical_formula_sum 'K2 Co2 As2'
_cell_volume 157.59418930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.24384779 0.75615221 0.80093781 1
K K1 1 0.75615221 0.24384779 0.19906219 1
Co Co2 1 0.25003849 0.25003849 0.50000000 1
Co Co3 1 0.74996151 0.74996151 0.50000000 1
As As4 1 0.25239782 0.74760218 0.37689038 1
As As5 1 0.74760218 0.25239782 0.62310962 1
| 0.016731
| null | null | 0.000213
| 4,280.430983
| 30.462311
|
[
6.9332880191784705,
0,
10.719489359999999,
0.5869625508215301,
0,
3.57316312,
1.8800626429313139,
3.414747140378789,
-0.6857603409337532,
-1.8800626420686861,
3.414747140378789,
6.460565899066246,
4.58820481701933,
1.0470706085587431,
5.465843937393305,
2.932045753245179,
1.0470706085587431,
12.612170177393304,
0.8280795326174482,
5.782423672198834,
0.30896162073918876,
4.5014565460518625,
2.8691669798055024,
8.933937659704059,
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3.9603273009520747,
3.9871941384284333,
3.3363941727476383,
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5.718231388850417,
0.4237311131149892,
2.0734253804106073,
7.202900409282075,
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5.782423672198834,
7.455287860739189,
4.183856323251326,
4.75606890034697,
12.864557628850417,
0.7413312611896858,
3.9603273009520747,
11.133520378428434,
3.018794024672942,
2.8691669798055024,
1.7876114197040596,
-0.4237310373886984,
2.0734253804106073,
0.05657416928207577
] |
[
7.52025057,
0,
4.604825394668279e-16,
-3.7601252841373722,
6.829494280757578,
-1.3715206818675068,
0,
0,
14.29265248
] |
[
55,
55,
73,
73,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
mp-606510
|
CsTaI6
|
C2/c
|
Cs-I-Ta
| 16
|
# generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52025057
_cell_length_b 7.91590824
_cell_length_c 14.29265248
_cell_angle_alpha 99.97749332
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.35991650
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaI6
_chemical_formula_sum 'Cs2 Ta2 I12'
_cell_volume 734.06360350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.92194907 0.00000000 0.75000000 1
Cs Cs1 1 0.07805093 1.00000000 0.25000000 1
Ta Ta2 1 0.50000000 0.50000000 0.00000000 1
Ta Ta3 1 1.00000000 0.50000000 0.50000000 1
I I4 1 0.68677128 0.15331598 0.39713552 1
I I5 1 0.46654470 0.15331598 0.89713552 1
I I6 1 0.53345530 0.84668402 0.10286448 1
I I7 1 0.80863506 0.42011412 0.66538614 1
I I8 1 0.19136494 0.57988588 0.33461386 1
I I9 1 0.79185532 0.69640133 0.46690845 1
I I10 1 0.20814468 0.30359867 0.53309155 1
I I11 1 0.31322872 0.84668402 0.60286448 1
I I12 1 0.90454600 0.69640133 0.96690845 1
I I13 1 0.38852094 0.57988588 0.83461386 1
I I14 1 0.61147906 0.42011412 0.16538614 1
I I15 1 0.09545400 0.30359867 0.03309155 1
| 0
| 1.1099
| null | null | 4,948.320921
| 4.964895
|
[
2.7384735466023002,
3.5345256981199427,
2.2256962529428264,
0,
0,
0,
0.28779994256772995,
6.594819134987155,
0.1883129208364478,
6.313893389083662,
1.925933150818151,
0.18831292083644757,
-0.8369462958790633,
5.143118245421735,
4.263079585049206,
5.189147150636869,
0.47423226125273027,
4.263079585049206,
3.9795848651533294,
5.136418057127351,
-1.7834255650102127,
1.4973622280512697,
1.9326333391125352,
6.234818070895866
] |
[
7.300457329929518,
0,
-1.5420809220571734,
-1.823510236724918,
7.069051396239885,
-1.5420809220571736,
0,
0,
7.53555435
] |
[
55,
73,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003770656>
|
CsTaI6
|
R-3m
|
Cs-I-Ta
| 8
|
# generated using pymatgen
data_CsTaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46154748
_cell_length_b 7.46154748
_cell_length_c 7.53555435
_cell_angle_alpha 101.92729955
_cell_angle_beta 101.92729955
_cell_angle_gamma 101.32645196
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaI6
_chemical_formula_sum 'Cs1 Ta1 I6'
_cell_volume 388.88967488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.06708570 0.72755423 0.72834438 1
I I3 1 0.72755423 0.06708570 0.72834438 1
I I4 1 0.27244577 0.93291430 0.27165562 1
I I5 1 0.93291430 0.27244577 0.27165562 1
I I6 1 0.27339359 0.27339359 0.93928168 1
I I7 1 0.72660641 0.72660641 0.06071832 1
| 0.014258
| null | null | 0
| 4,948.320921
| 6.065148
|
[
2.4161049212371823,
1.7084441738650022,
4.184816480000002,
7.248314763711545,
5.125332521595003,
12.554449439999999,
0,
0,
0,
3.5639528794283843,
5.210474545443739,
10.56631845704864,
3.5639528794283843,
5.210474545443739,
6.17294746295136,
6.100466805520344,
1.623302150016266,
10.56631845704864,
6.100466805520343,
1.623302150016266,
6.172947462951359,
7.368723768566322,
5.21047454544374,
8.36963296,
2.2956959163824044,
1.6233021500162652,
8.369632959999999
] |
[
7.248314763711547,
0,
4.184816479999999,
2.4161049212371806,
6.833776695460003,
4.18481648,
0,
0,
8.369632959999999
] |
[
55,
55,
73,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002154685>
|
Cs2TaI6
|
Fm-3m
|
Cs-I-Ta
| 9
|
# generated using pymatgen
data_Cs2TaI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36963296
_cell_length_b 8.36963296
_cell_length_c 8.36963296
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TaI6
_chemical_formula_sum 'Cs2 Ta1 I6'
_cell_volume 414.57607971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.23754100 0.76245900 0.23754100 1
I I4 1 0.76245900 0.23754100 0.23754100 1
I I5 1 0.23754100 0.76245900 0.76245900 1
I I6 1 0.76245900 0.23754100 0.76245900 1
I I7 1 0.76245900 0.76245900 0.23754100 1
I I8 1 0.23754100 0.23754100 0.76245900 1
| 0.00139
| null | null | 0.002413
| 5,064.010003
| 7.733392
|
[
0,
0,
0,
2.725964847874728,
0.9426860830838232,
1.5456623663864448,
0.5671225084969042,
2.8280582492514696,
1.5456623655679995,
1.2015520768066739,
1.3758352552835105,
3.2747665596224027,
2.0915352795649578,
2.3949090770517825,
-0.18344182766795827
] |
[
3.80538601756364,
0,
-1.3962428727951095,
-0.5122986611920076,
3.770744332335293,
-1.3962428744320001,
0,
0,
5.8838104791815535
] |
[
60,
27,
27,
33,
33
] |
[
1,
1,
1
] |
mp-571382
|
Nd(CoAs)2
|
I4/mmm
|
As-Co-Nd
| 5
|
# generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05345000
_cell_length_b 4.05345000
_cell_length_c 5.88381048
_cell_angle_alpha 110.14870748
_cell_angle_beta 110.14870748
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoAs)2
_chemical_formula_sum 'Nd1 Co2 As2'
_cell_volume 84.42760705
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.36487100 0.36487100 0.72974200 1
As As4 1 0.63512900 0.63512900 0.27025800 1
| 0.005046
| 0
| null | 0.018657
| 3,312.919008
| 105.924583
|
[
-1.275652618851846e-16,
2.083298825,
7.122446345113415,
2.083298825,
0,
2.357168894886584,
2.083298825,
0,
8.382208624499075,
-1.275652618851846e-16,
2.083298825,
1.0974066155009237,
0,
0,
4.73980762,
2.083298825,
2.083298825,
4.73980762,
2.083298825,
0,
5.9877041701936,
-1.275652618851846e-16,
2.083298825,
3.4919110698064,
0,
0,
0,
2.083298825,
2.083298825,
2.551305237703692e-16
] |
[
4.16659765,
0,
2.551305237703692e-16,
-2.551305237703692e-16,
4.16659765,
2.551305237703692e-16,
0,
0,
9.47961524
] |
[
60,
60,
27,
27,
27,
27,
33,
33,
33,
33
] |
[
1,
1,
1
] |
alex<agm002205382>
|
Nd(CoAs)2
|
P4/nmm
|
As-Co-Nd
| 10
|
# generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16659765
_cell_length_b 4.16659765
_cell_length_c 9.47961524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoAs)2
_chemical_formula_sum 'Nd2 Co4 As4'
_cell_volume 164.57120160
_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
Nd Nd0 1 0.00000000 0.50000000 0.75134340 1
Nd Nd1 1 0.50000000 0.00000000 0.24865660 1
Co Co2 1 0.50000000 0.00000000 0.88423511 1
Co Co3 1 0.00000000 0.50000000 0.11576489 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
As As6 1 0.50000000 0.00000000 0.63164000 1
As As7 1 0.00000000 0.50000000 0.36836000 1
As As8 1 0.00000000 0.00000000 0.00000000 1
As As9 1 0.50000000 0.50000000 0.00000000 1
| 0
| null | null | 0.007596
| 3,312.919008
| 119.617844
|
[
3.72980979,
1.9727620431620168,
3.4169240899999997,
1.864904895,
0.7597449494260028,
5.517931326800316,
1.8649048949999998,
4.398796230634045,
3.416924089999999,
3.72980979,
2.39201530669875,
-3.416924146026554e-8,
3.7298097899999996,
4.722278446545245,
1.3453780169037943,
3.7298097899999996,
4.7222784465452445,
-1.3453780852422785,
1.864904895,
0.7597449494260029,
1.3159168531996845,
1.8649048949999998,
3.1074895820246358,
1.4515184082808372,
1.8649048949999998,
3.1074895820246358,
-1.451518339942358,
0,
0,
0,
1.8649048949999996,
5.6215931541056925,
3.416923898862962e-8
] |
[
3.72980979,
0,
2.283849810375981e-16,
-3.6239050824566354e-16,
5.918286129486051,
-3.416924090000002,
0,
0,
6.83384818
] |
[
60,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33
] |
[
1,
1,
1
] |
alex<agm002263572>
|
Nd(Co3As2)2
|
P-6m2
|
As-Co-Nd
| 11
|
# generated using pymatgen
data_Nd(Co3As2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72980979
_cell_length_b 6.83384818
_cell_length_c 6.83384818
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Co3As2)2
_chemical_formula_sum 'Nd1 Co6 As4'
_cell_volume 150.85092212
_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
Nd Nd0 1 0.00000000 0.66666667 0.33333333 1
Co Co1 1 0.50000000 0.25674492 0.12837246 1
Co Co2 1 0.50000000 0.87162754 0.74325508 1
Co Co3 1 0.00000000 0.20208683 0.40417365 1
Co Co4 1 0.00000000 0.20208683 0.79791317 1
Co Co5 1 0.00000000 0.59582635 0.79791317 1
Co Co6 1 0.50000000 0.87162754 0.12837246 1
As As7 1 0.50000000 0.05013157 0.52506579 1
As As8 1 0.50000000 0.47493421 0.52506579 1
As As9 1 0.00000000 0.00000000 0.00000000 1
As As10 1 0.50000000 0.47493421 0.94986843 1
| 0.020415
| null | null | 0.000021
| 3,260.844712
| 161.8069
|
[
-1.2018365462361365e-16,
1.96274803,
2.60409667915997,
1.96274803,
0,
7.43034468084003,
1.9627480299999998,
1.96274803,
2.403673092472273e-16,
0,
0,
0,
1.96274803,
0,
1.2918630805663442,
-1.2018365462361365e-16,
1.96274803,
8.742578279433657,
0,
0,
5.01722068,
1.9627480299999998,
1.96274803,
5.01722068
] |
[
3.92549606,
0,
2.403673092472273e-16,
-2.403673092472273e-16,
3.92549606,
2.403673092472273e-16,
0,
0,
10.03444136
] |
[
60,
60,
27,
27,
33,
33,
33,
33
] |
[
1,
1,
1
] |
alex<agm002370218>
|
NdCoAs2
|
P4/nmm
|
As-Co-Nd
| 8
|
# generated using pymatgen
data_NdCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92549606
_cell_length_b 3.92549606
_cell_length_c 10.03444136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoAs2
_chemical_formula_sum 'Nd2 Co2 As4'
_cell_volume 154.62591794
_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
Nd Nd0 1 0.00000000 0.50000000 0.25951586 1
Nd Nd1 1 0.50000000 0.00000000 0.74048414 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.50000000 0.00000000 0.12874290 1
As As5 1 0.00000000 0.50000000 0.87125710 1
As As6 1 0.00000000 0.00000000 0.50000000 1
As As7 1 0.50000000 0.50000000 0.50000000 1
| 0.06361
| null | null | 0.000005
| 3,415.240236
| 89.660088
|
[
0,
0,
0,
3.4266140347348317,
2.5006370162117817e-16,
-1.2114910105371373,
-1.7133070173674163,
2.967534802386801,
-1.2114910097314315,
1.7133070173674154,
2.967534802386801,
1.2114910097314309,
3.691709785834463e-17,
6.394228914447008e-17,
3.634473030000001,
3.978306809805559,
0.9142811511739606,
3.932848872626183,
1.1973627016093216,
3.9024553361634498,
3.336097186562506,
5.1518372052064585,
1.1183331174361926,
-0.016851986135595257,
3.308804542792403,
3.9024552768127543,
-2.439834030076512,
-1.7252231704716279,
4.816736487337411,
2.4398340055984575,
2.2292513331255086,
2.0326142686101534,
-0.9131151670996439,
4.072283961273425,
2.98817418498949,
1.5098667799219907,
-0.6456699265385947,
2.946895419784113,
0.913115239540871,
0.11780949194242853,
2.0326143279608493,
4.862816049539374,
1.8192003562056338,
0.9142810918232638,
2.4061300586166303,
1.6074136785291966,
5.020788512950339,
0.016851960846231428,
-0.5516927750707287,
5.020788453599642,
-1.509866853163321
] |
[
6.8532280694696635,
0,
-2.4229820210742754,
-3.4266140347348326,
5.935069604773602,
-2.422982019462863,
0,
0,
7.26894606
] |
[
60,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] |
alex<agm003590844>
|
Nd(CoAs3)4
|
Im-3
|
As-Co-Nd
| 17
|
# generated using pymatgen
data_Nd(CoAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26894606
_cell_length_b 7.26894606
_cell_length_c 7.26894606
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CoAs3)4
_chemical_formula_sum 'Nd1 Co4 As12'
_cell_volume 295.65991440
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
As As5 1 0.15404725 0.49652247 0.34247522 1
As As6 1 0.34247522 0.15404725 0.49652247 1
As As7 1 0.49652247 0.34247522 0.15404725 1
As As8 1 0.34247522 0.84595275 0.18842798 1
As As9 1 0.50347753 0.65752478 0.84595275 1
As As10 1 0.65752478 0.84595275 0.50347753 1
As As11 1 0.81157202 0.65752478 0.15404725 1
As As12 1 0.18842798 0.34247522 0.84595275 1
As As13 1 0.65752478 0.15404725 0.81157202 1
As As14 1 0.15404725 0.81157202 0.65752478 1
As As15 1 0.84595275 0.18842798 0.34247522 1
As As16 1 0.84595275 0.50347753 0.65752478 1
| 0.084093
| null | null | 0.003113
| 3,658.906315
| 102.208366
|
[
0.9612967591123862,
0.9718696459869024,
9.191524138964411,
2.49840878053438,
2.5258875697866228,
6.982780801342757,
0.07723990794916595,
1.8463089499302836,
0.738536378964412,
1.61435192937116,
3.4003268737300045,
15.435768560773843,
3.1311816575889218,
3.165620089216592,
13.033094959642723,
2.942433503044448,
1.2065764305003144,
11.228362451102488,
2.2853857389287593,
0.5423021773864479,
4.945942489773594,
0.3285238820578446,
0.3321371265569332,
3.141209980664446,
0.5089424499276743,
2.282759550022942,
4.866298240568413,
2.0667062385558714,
2.0894369696939643,
2.8550189397387555,
1.1826493873926516,
2.9638762736373465,
11.308006699169841,
1.3929993010908945,
1.4083202460795607,
13.319286000568413,
2.755923173960698,
2.786234313794542,
9.445027784253812,
3.3176919866726715,
1.5859622059223648,
14.816429626491397,
0.7037823656860684,
0.7115229019789838,
6.7292771560533575,
1.910127255300535,
0.16291640196439766,
1.3578753143846833
] |
[
3.4979664721498236,
0,
-0.3658352889930443,
-0.03826093250305719,
3.4977572157735253,
-0.36583529013087224,
0,
0,
16.905975519431085
] |
[
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15
] |
[
1,
1,
1
] |
mp-569532
|
TiCu2P
|
I4_1/amd
|
Cu-P-Ti
| 16
|
# generated using pymatgen
data_TiCu2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51704491
_cell_length_b 3.51704491
_cell_length_c 16.90597552
_cell_angle_alpha 95.97058104
_cell_angle_beta 95.97058104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu2P
_chemical_formula_sum 'Ti4 Cu8 P4'
_cell_volume 206.84524450
_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
Ti Ti0 1 0.27785509 0.27785509 0.55571017 1
Ti Ti1 1 0.72214491 0.72214491 0.44428983 1
Ti Ti2 1 0.52785509 0.02785509 0.05571017 1
Ti Ti3 1 0.97214491 0.47214491 0.94428983 1
Cu Cu4 1 0.90504283 0.90504283 0.81008565 1
Cu Cu5 1 0.34495717 0.84495717 0.68991435 1
Cu Cu6 1 0.15504283 0.65504283 0.31008565 1
Cu Cu7 1 0.09495717 0.09495717 0.18991435 1
Cu Cu8 1 0.65263522 0.15263522 0.30527044 1
Cu Cu9 1 0.59736478 0.59736478 0.19472956 1
Cu Cu10 1 0.84736478 0.34736478 0.69472956 1
Cu Cu11 1 0.40263522 0.40263522 0.80527044 1
P P12 1 0.79657739 0.79657739 0.59315477 1
P P13 1 0.45342261 0.95342261 0.90684523 1
P P14 1 0.20342261 0.20342261 0.40684523 1
P P15 1 0.04657739 0.54657739 0.09315477 1
| 0.022125
| 0
| null | null | 2,064.709773
| 163.255554
|
[
0,
0,
3.17995453,
2.65795875,
6.210203439696136e-17,
6.359909060000001,
-1.3289793750000007,
2.3018597997111314,
1.6275303377266013e-16,
1.328979374999999,
2.301859799711132,
6.359909060000001,
2.6579587500000006,
1.5345731998074212,
1.5610598396887205,
-1.825055569633823e-15,
3.069146399614843,
4.79884922031128
] |
[
5.315917500000001,
0,
1.5058768686468806e-15,
-2.6579587500000024,
4.603719599422264,
3.2550606754532006e-16,
0,
0,
6.35990906
] |
[
37,
29,
29,
29,
16,
16
] |
[
1,
1,
1
] |
alex<agm002181543>
|
RbCu3S2
|
P-3m1
|
Cu-Rb-S
| 6
|
# generated using pymatgen
data_RbCu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31591750
_cell_length_b 5.31591750
_cell_length_c 6.35990906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu3S2
_chemical_formula_sum 'Rb1 Cu3 S2'
_cell_volume 155.64601362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
S S4 1 0.33333333 0.66666667 0.75454683 1
S S5 1 0.66666667 0.33333333 0.24545317 1
| 0
| null | null | 0.000019
| 2,536.164037
| 31.971043
|
[
0,
0,
0,
2.4007547374750433,
0.8231883266473314,
1.8744832852460351,
0.5852445139802084,
2.4695649799419943,
1.8744832855667302,
1.0720274792589617,
1.1821577066250866,
3.433603465436472,
1.9139717721962899,
2.110595599964239,
0.31536310537629264,
1.492999625727626,
1.646376653294663,
4.78193776556673
] |
[
3.3085098492224607,
0,
-1.0329711950746598,
-0.32251059776720903,
3.292753306589326,
-1.0329711944332698,
0,
0,
5.814908960320695
] |
[
71,
28,
28,
5,
5,
6
] |
[
1,
1,
1
] |
mp-6544
|
LuNi2B2C
|
I4/mmm
|
B-C-Lu-Ni
| 6
|
# generated using pymatgen
data_LuNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46601600
_cell_length_b 3.46601600
_cell_length_c 5.81490896
_cell_angle_alpha 107.33922253
_cell_angle_beta 107.33922253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNi2B2C
_chemical_formula_sum 'Lu1 Ni2 B2 C1'
_cell_volume 63.34823895
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.35901800 0.35901800 0.71803600 1
B B4 1 0.64098200 0.64098200 0.28196400 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| 0
| 0
| null | -0.000025
| 2,355.089091
| 192.648331
|
[
-1.180004321292098e-15,
3.3980539740985343,
7.462968895568,
2.9428010649999994,
1.6990269870492667,
0.6456751044320015,
0,
0,
2.249037825772001,
0,
0,
5.8596061742279995,
2.9428010649999994,
1.6990269870492667,
5.012990762832001,
-1.180004321292098e-15,
3.3980539740985343,
3.095653237168001,
-0.0926276063219404,
1.6736469219167245,
1.6944471193920008,
3.035428671321939,
3.4234340392310756,
6.414196880608001,
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0,
0,
4.054322,
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6.414196880608,
1.539694116815453,
4.180039640022894,
1.6944471193920025,
4.389867575493515,
0.7566056007918183,
6.414196880608001
] |
[
5.88560213,
0,
1.66725539017974e-15,
-2.9428010650000016,
5.0970809611478005,
3.603891904779672e-16,
0,
0,
8.108644
] |
[
19,
19,
32,
32,
82,
82,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-608014
|
K2Ge2Pb2O7
|
P-3
|
Ge-K-O-Pb
| 13
|
# generated using pymatgen
data_K2Ge2Pb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88560213
_cell_length_b 5.88560213
_cell_length_c 8.10864400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Ge2Pb2O7
_chemical_formula_sum 'K2 Ge2 Pb2 O7'
_cell_volume 243.25437838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666667 0.33333333 0.07962800 1
K K1 1 0.33333333 0.66666667 0.92037200 1
Ge Ge2 1 0.00000000 0.00000000 0.72263700 1
Ge Ge3 1 0.00000000 0.00000000 0.27736300 1
Pb Pb4 1 0.33333333 0.66666667 0.38177200 1
Pb Pb5 1 0.66666667 0.33333333 0.61822800 1
O O6 1 0.85156100 0.17991500 0.79103200 1
O O7 1 0.14843900 0.82008500 0.20896800 1
O O8 1 0.82008500 0.67164600 0.79103200 1
O O9 1 0.00000000 0.00000000 0.50000000 1
O O10 1 0.67164600 0.85156100 0.20896800 1
O O11 1 0.32835400 0.14843900 0.79103200 1
O O12 1 0.17991500 0.32835400 0.20896800 1
| 0
| 3.1648
| null | 0
| 2,188.326201
| 32.145405
|
[
-2.0152115577043843,
2.759412163191745,
2.6240890720964183,
-0.6134898250225023,
5.51882432638349,
0.7988500958559541,
1.4017217326818825,
2.759412163191745,
-1.8252389762404646,
0,
0,
0,
2.5097041694620823,
0.2801079286855939,
6.255830524266599,
-1.2539465242478296,
2.191961127128668,
-0.81758659543319,
2.6611546922792275,
5.238716397697896,
-1.0147964916238792,
1.6899745932340495,
3.3268631992548223,
2.4224308978286135
] |
[
6.8338665807725345,
0,
-1.8252389766737656,
-4.0304231154087695,
5.51882432638349,
-1.8252389758071634,
0,
0,
7.07341712
] |
[
81,
81,
48,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-568890
|
Tl2CdGeTe4
|
I-42m
|
Cd-Ge-Te-Tl
| 8
|
# generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07341712
_cell_length_b 7.07341712
_cell_length_c 7.07341712
_cell_angle_alpha 104.95391532
_cell_angle_beta 104.95391532
_cell_angle_gamma 118.94147096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdGeTe4
_chemical_formula_sum 'Tl2 Cd1 Ge1 Te4'
_cell_volume 266.77328375
_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
Tl Tl0 1 1.00000000 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 1.00000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.60282100 0.60282100 0.65357600 1
Te Te5 1 0.94924500 0.94924500 0.34642400 1
Te Te6 1 0.05075500 0.39717900 0.00000000 1
Te Te7 1 0.39717900 0.05075500 1.00000000 1
| 0.002644
| 0.4596
| null | -0
| 4,928.46084
| 20.806911
|
[
3.9511416422682615,
6.35790877103386,
6.76508804175447,
3.951141642268262,
2.5019037689661405,
6.76508804175447,
0.38972330226826146,
1.9280025010338593,
3.4790218182455313,
0.38972330226826113,
6.93181003896614,
3.4790218182455317,
0.03521858105079253,
4.42990627,
8.99827827851872,
3.596636921050793,
0,
1.24583158148128,
3.477011015861196,
4.42990627,
1.6102084227355642,
7.038429355861196,
0,
8.633901437264436,
4.413989196775638,
0,
8.740645471770032,
0.8525708567756386,
4.42990627,
1.5034643882299699,
4.289615564796988,
4.42990627,
9.389407407790198,
0.7281972247969888,
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0.854702452209803,
4.186814013530653,
2.2816771806218688,
2.9826794318048404,
0.6253956735306527,
6.711583450621868,
7.26143042819516,
0.6253956735306531,
2.1482290893781313,
7.26143042819516,
4.186814013530653,
6.578135359378132,
2.982679431804841
] |
[
7.12283668,
0,
4.36147957050568e-16,
-5.425070534078291e-16,
8.85981254,
5.425070534078291e-16,
0,
0,
10.24410986
] |
[
81,
81,
81,
81,
48,
48,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm004785319>
|
Tl2CdGeTe4
|
Pmn2_1
|
Cd-Ge-Te-Tl
| 16
|
# generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12283668
_cell_length_b 8.85981254
_cell_length_c 10.24410986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2CdGeTe4
_chemical_formula_sum 'Tl4 Cd2 Ge2 Te8'
_cell_volume 646.47501800
_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
Tl Tl0 1 0.55471462 0.71761211 0.66038808 1
Tl Tl1 1 0.55471462 0.28238789 0.66038808 1
Tl Tl2 1 0.05471462 0.21761211 0.33961192 1
Tl Tl3 1 0.05471462 0.78238789 0.33961192 1
Cd Cd4 1 0.00494446 0.50000000 0.87838557 1
Cd Cd5 1 0.50494446 0.00000000 0.12161443 1
Ge Ge6 1 0.48814976 0.50000000 0.15718383 1
Ge Ge7 1 0.98814976 0.00000000 0.84281617 1
Te Te8 1 0.61969541 0.00000000 0.85323621 1
Te Te9 1 0.11969541 0.50000000 0.14676379 1
Te Te10 1 0.60223416 0.50000000 0.91656645 1
Te Te11 1 0.10223416 0.00000000 0.08343355 1
Te Te12 1 0.58780149 0.25753109 0.29116043 1
Te Te13 1 0.08780149 0.75753109 0.70883957 1
Te Te14 1 0.08780149 0.24246891 0.70883957 1
Te Te15 1 0.58780149 0.74246891 0.29116043 1
| 0.078886
| null | null | -0
| 4,928.46084
| 21.939432
|
[
-1.4085722570983486e-9,
5.055552841385805,
5.361804,
1.894854999854947,
0.520613162816328,
1.7872680000000003,
1.8948549992804231,
2.58265704650626,
5.361804,
-8.340480313856996e-10,
2.9935089576958727,
1.7872680000000003,
-5.0909796229145e-10,
1.8272203809209715,
6.743340716784,
1.8948549989554728,
3.7489456232811613,
3.1688047167840008,
1.8948549989554728,
3.7489456232811613,
0.40573128321600044,
-5.0909796229145e-10,
1.8272203809209715,
3.980267283216001,
0,
0,
0,
0,
0,
3.574536
] |
[
3.78971,
0,
2.320528110598358e-16,
-1.8948550015536247,
5.576166004202133,
3.606169104886517e-16,
0,
0,
7.149072
] |
[
67,
67,
14,
14,
44,
44,
44,
44,
6,
6
] |
[
1,
1,
1
] |
mp-570102
|
HoSiRu2C
|
Cmcm
|
C-Ho-Ru-Si
| 10
|
# generated using pymatgen
data_HoSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78971000
_cell_length_b 5.88932108
_cell_length_c 7.14907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.76844060
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSiRu2C
_chemical_formula_sum 'Ho2 Si2 Ru4 C2'
_cell_volume 151.07456163
_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
Ho Ho0 1 0.45331800 0.90663600 0.75000000 1
Ho Ho1 1 0.54668200 0.09336400 0.25000000 1
Si Si2 1 0.73158000 0.46316000 0.75000000 1
Si Si3 1 0.26842000 0.53684000 0.25000000 1
Ru Ru4 1 0.16384200 0.32768400 0.94324700 1
Ru Ru5 1 0.83615800 0.67231600 0.44324700 1
Ru Ru6 1 0.83615800 0.67231600 0.05675300 1
Ru Ru7 1 0.16384200 0.32768400 0.55675300 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| 0
| 0
| null | 0.000001
| 5,311.082164
| 163.30127
|
[
2.099602431891052,
1.5684592620431916,
5.981167540619985,
3.1858069148093136,
3.7347414457105415,
3.0446619657015512,
4.259687497630173,
3.7019528163746416,
5.970148206536456,
1.025721849070192,
1.6012478913790913,
3.055681299785079,
3.1653835190701254,
0.5502201193031909,
3.099875715133758,
2.12002582763024,
4.7529805884505425,
5.925953791187778,
0,
0,
0
] |
[
3.7930400863966085,
0,
1.4030339398748561,
1.4923692603037566,
5.303200707753733,
1.7941206964466794,
0,
0,
5.82867487
] |
[
67,
67,
14,
14,
44,
44,
6
] |
[
1,
1,
1
] |
alex<agm002258905>
|
Ho2Si2Ru2C
|
C2/m
|
C-Ho-Ru-Si
| 7
|
# generated using pymatgen
data_Ho2Si2Ru2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04421282
_cell_length_b 5.79396003
_cell_length_c 5.82867487
_cell_angle_alpha 71.96164274
_cell_angle_beta 69.70072008
_cell_angle_gamma 69.57368565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si2Ru2C
_chemical_formula_sum 'Ho2 Si2 Ru2 C1'
_cell_volume 117.24526887
_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
Ho Ho0 1 0.43717535 0.29575710 0.82989219 1
Ho Ho1 1 0.56282465 0.70424290 0.17010781 1
Si Si2 1 0.84837597 0.69806010 0.60518796 1
Si Si3 1 0.15162403 0.30193990 0.39481204 1
Ru Ru4 1 0.79370280 0.10375246 0.30884195 1
Ru Ru5 1 0.20629720 0.89624754 0.69115805 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | 0.000011
| 4,501.739145
| 122.7425
|
[
3.322591822577514,
3.862743261243349,
4.709022432731034,
0.6516007922206215,
0.2997246633638713,
0.46355458383500686,
1.655613138132011,
0.6841655805411979,
3.994370894122543,
2.3185794766661254,
3.4783023440660226,
1.1782061224434979,
0.5128340668533583,
1.1664188746150959,
1.292711638546779,
3.4613585479447777,
2.9960490499921244,
3.879865378019262
] |
[
2.964027252519189,
0,
0.7491786891249232,
1.010165362278947,
4.1624679246072205,
0.11780830744111756,
0,
0,
4.30559002
] |
[
5,
5,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002069853>
|
BH2
|
C2/m
|
B-H
| 6
|
# generated using pymatgen
data_BH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05724161
_cell_length_b 4.28490981
_cell_length_c 4.30559002
_cell_angle_alpha 88.42452472
_cell_angle_beta 75.81517985
_cell_angle_gamma 76.39075532
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH2
_chemical_formula_sum 'B2 H4'
_cell_volume 53.12094179
_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
B B0 1 0.80470411 0.92799352 0.92828855 1
B B1 1 0.19529589 0.07200648 0.07171145 1
H H2 1 0.50255170 0.16436537 0.83577541 1
H H3 1 0.49744830 0.83563463 0.16422459 1
H H4 1 0.07751703 0.28022291 0.27908485 1
H H5 1 0.92248297 0.71977709 0.72091515 1
| 0.093353
| null | null | -0
| 2,000
| 11.839576
|
[
0,
0,
0,
2.9054458682621345,
1.6010061178067088,
3.893622027737833,
3.8616905762376086,
2.8752808704836976,
1.7277831422865098,
1.6718496119645565,
3.807749472437022,
2.978437779721247,
5.251844455640065,
2.988817522127904,
4.0772299527636315,
3.062003491367013,
3.921286124081229,
5.32788459019837,
4.018248199342487,
5.1955608767582175,
3.1620457047470465,
4.286072625871974,
1.6608023142248902,
6.086598072198442,
6.052664039386054,
4.254562583226715,
1.854538817443231,
5.265150848486205,
5.168476557284877,
5.365510749839056,
1.7717804998459894,
5.972789091988685,
4.400220823624662,
5.1519135677586325,
0.8237779025762413,
2.6554469088602186,
1.6585432191184162,
1.6280904372800502,
1.6901569826458238,
0.8710300282185686,
2.5420044113382123,
5.201128915041648,
2.6376214417326493,
5.135764680340036,
0.9690696602864378
] |
[
6.79773409499873,
0,
0.12836091624243973,
0.1259599726058919,
6.796566994564927,
0.12836091624243973,
0,
0,
6.7989459
] |
[
58,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-675769
|
Ce(Mo3Se4)2
|
R-3
|
Ce-Mo-Se
| 15
|
# generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79894590
_cell_length_b 6.79894590
_cell_length_c 6.79894590
_cell_angle_alpha 88.91821823
_cell_angle_beta 88.91821823
_cell_angle_gamma 88.91821823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Mo3Se4)2
_chemical_formula_sum 'Ce1 Mo6 Se8'
_cell_volume 314.11983407
_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 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.76443900 0.57695100 0.43975400 1
Mo Mo2 1 0.57695100 0.43975400 0.76443900 1
Mo Mo3 1 0.43975400 0.76443900 0.57695100 1
Mo Mo4 1 0.56024600 0.23556100 0.42304900 1
Mo Mo5 1 0.42304900 0.56024600 0.23556100 1
Mo Mo6 1 0.23556100 0.42304900 0.56024600 1
Se Se7 1 0.75564100 0.37401300 0.12120500 1
Se Se8 1 0.37401300 0.12120500 0.75564100 1
Se Se9 1 0.23954600 0.23954600 0.23954600 1
Se Se10 1 0.12120500 0.75564100 0.37401300 1
Se Se11 1 0.87879500 0.24435900 0.62598700 1
Se Se12 1 0.76045400 0.76045400 0.76045400 1
Se Se13 1 0.62598700 0.87879500 0.24435900 1
Se Se14 1 0.24435900 0.62598700 0.87879500 1
| 0.022388
| 0.2967
| null | -0.000002
| 3,477.303263
| 62.743027
|
[
2.734739127582085,
3.4184951806613064,
5.8366943098360355,
0,
0,
0,
1.2581121751833442,
0.12465200826763387,
5.7377248551949505,
2.580154354638917,
4.673281184684485,
2.454204015934741,
4.507781472625415,
1.2547860040231777,
3.553208292146471,
-0.6695149428031528,
3.5431471889289403,
4.63872057898322,
4.2113660799808255,
6.712338353054979,
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2.8893239005252513,
2.1637091766381285,
0.09896945508741463,
0.961696782538755,
5.582204357299434,
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6.138993197967323,
3.293843172393672,
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1.3673695637910424,
1.7092475903306532,
2.9183471549180173,
4.102108691373128,
5.127742770991961,
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0.23329005492476235,
2.616492281811899,
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5.236188200239408,
4.220498079510714,
4.1949338907874,
4.14556254043804,
0.8020028988494071,
6.70811775648641,
1.3239157147261291,
6.0349874624732065,
-4.1549442854642535,
0.5981350934397369,
5.12774277099196,
1.2765867348360351,
4.871343161724433,
1.7092475903306532,
1.2765867361861218
] |
[
7.007947195866781,
0,
-3.283520837463792,
-1.5384689407026109,
6.836990361322613,
-3.283520840163965,
0,
0,
9.120215148649914
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
1,
1
] |
[
1,
1,
1
] |
mp-643912
|
Ca5Ge3H
|
I4/mcm
|
Ca-Ge-H
| 18
|
# generated using pymatgen
data_Ca5Ge3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73904600
_cell_length_b 7.73904600
_cell_length_c 9.12021515
_cell_angle_alpha 115.10508521
_cell_angle_beta 115.10508521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Ge3H
_chemical_formula_sum 'Ca10 Ge6 H2'
_cell_volume 436.97930735
_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 0.50000000 0.50000000 1.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Ca Ca2 1 0.01823200 0.51823200 0.70176100 1
Ca Ca3 1 0.68352900 0.18352900 0.70176100 1
Ca Ca4 1 0.18352900 0.01823200 0.70176100 1
Ca Ca5 1 0.51823200 0.68352900 0.70176100 1
Ca Ca6 1 0.98176800 0.48176800 0.29823900 1
Ca Ca7 1 0.31647100 0.81647100 0.29823900 1
Ca Ca8 1 0.81647100 0.98176800 0.29823900 1
Ca Ca9 1 0.48176800 0.31647100 0.29823900 1
Ge Ge10 1 0.25000000 0.25000000 0.50000000 1
Ge Ge11 1 0.75000000 0.75000000 0.50000000 1
Ge Ge12 1 0.38269650 0.88269650 1.00000000 1
Ge Ge13 1 0.61730350 0.11730350 1.00000000 1
Ge Ge14 1 0.11730350 0.38269650 1.00000000 1
Ge Ge15 1 0.88269650 0.61730350 1.00000000 1
H H16 1 0.75000000 0.25000000 0.50000000 1
H H17 1 0.25000000 0.75000000 0.50000000 1
| 0
| 0
| null | 0.00309
| 1,708.381344
| 39.217339
|
[
3.73396785,
0.7707227007492599,
6.154396988272869,
3.73396785,
1.2644490213387451,
2.650850721550582,
1.2446559499999998,
2.8885686040968075,
0.5310482981198319,
3.7339678499999995,
4.025075117453291,
4.7659473238632675,
1.2446559499999996,
5.649194700211353,
2.646144900432517,
1.2446559499999996,
6.142921020800839,
-0.8574013662897697,
1.2446559499999998,
2.0653746660499688,
4.4646160123651075,
3.7339678499999995,
4.84826905550013,
0.8323796096179926,
-6.606972022656495e-17,
1.0790004150186856,
0.8266929429204763,
2.4893119,
1.0790004150186856,
0.8266929429204765,
-3.572688624755112e-16,
5.8346433065314125,
4.470302679062623,
2.4893118999999997,
5.8346433065314125,
4.470302679062623
] |
[
4.9786238,
0,
3.0485278504144163e-16,
-4.2333858270207614e-16,
6.913643721550098,
-1.8633493680169004,
0,
0,
7.16034499
] |
[
20,
20,
20,
20,
20,
20,
32,
32,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002153014>
|
Ca3GeH2
|
Cmcm
|
Ca-Ge-H
| 12
|
# generated using pymatgen
data_Ca3GeH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97862380
_cell_length_b 7.16034499
_cell_length_c 7.16034499
_cell_angle_alpha 105.08381597
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeH2
_chemical_formula_sum 'Ca6 Ge2 H4'
_cell_volume 246.46216175
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.11147851 0.88852149 1
Ca Ca1 1 0.75000000 0.18289184 0.41780698 1
Ca Ca2 1 0.25000000 0.41780698 0.18289184 1
Ca Ca3 1 0.75000000 0.58219302 0.81710816 1
Ca Ca4 1 0.25000000 0.81710816 0.58219302 1
Ca Ca5 1 0.25000000 0.88852149 0.11147851 1
Ge Ge6 1 0.25000000 0.29873895 0.70126105 1
Ge Ge7 1 0.75000000 0.70126105 0.29873895 1
H H8 1 1.00000000 0.15606827 0.15606827 1
H H9 1 0.50000000 0.15606827 0.15606827 1
H H10 1 0.00000000 0.84393173 0.84393173 1
H H11 1 0.50000000 0.84393173 0.84393173 1
| 0.037806
| null | null | 0
| 1,650.647573
| 43.406559
|
[
-3.4371120688591946e-10,
5.316848816351858,
5.496710831214184,
1.9260029997889854,
3.264166887743742,
2.1035032067436212,
1.926003,
0,
1.1793367045490998e-16,
1.9260029999781048,
0.3386926898406533,
6.354003637726595,
1.9260029995423338,
7.079612548381402,
2.762931116180403,
-1.1888985476257318e-10,
1.8391004477331774,
7.335111667048594,
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5.088662446748549,
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1.9260029997742345,
3.492353257347052,
8.415251982710794,
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1.5014031557141991,
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1.9260029995641645,
6.741915256362423,
0.2651023709092115,
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8.242323014254946,
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1.926002999832402,
2.5925651126469957,
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1.9260029996208927,
5.864386266398791,
8.211340105488595,
-3.770801966718933e-11,
0.5833031235016025,
2.7782032415681197,
1.9260029994829826,
7.997712580593998,
4.822010796389685,
-3.871272527270563e-10,
5.988450591448605,
1.9029623725048888,
-1.756182431896245e-10,
2.7166294376968096,
-0.6111260675307908
] |
[
3.852006,
0,
2.3586734090981997e-16,
-1.9260030005547253,
8.5810157040956,
-2.4143150620421965,
0,
0,
10.0145291
] |
[
37,
37,
37,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-562230
|
Rb3(Cu4S3)2
|
C2/m
|
Cu-Rb-S
| 17
|
# generated using pymatgen
data_Rb3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85200600
_cell_length_b 9.11988132
_cell_length_c 10.01452910
_cell_angle_alpha 105.35096783
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.19193941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3(Cu4S3)2
_chemical_formula_sum 'Rb3 Cu8 S6'
_cell_volume 331.02148654
_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 0.30980300 0.61960600 0.69824900 1
Rb Rb1 1 0.69019700 0.38039400 0.30175100 1
Rb Rb2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.51973500 0.03947000 0.64399400 1
Cu Cu4 1 0.91251600 0.82503200 0.47479200 1
Cu Cu5 1 0.10716100 0.21432200 0.78411600 1
Cu Cu6 1 0.29650700 0.59301400 0.06157900 1
Cu Cu7 1 0.70349300 0.40698600 0.93842100 1
Cu Cu8 1 0.08748400 0.17496800 0.52520800 1
Cu Cu9 1 0.89283900 0.78567800 0.21588400 1
Cu Cu10 1 0.48026500 0.96053000 0.35600600 1
S S11 1 0.65106400 0.30212800 0.64173600 1
S S12 1 0.84170700 0.68341400 0.98470100 1
S S13 1 0.03398800 0.06797600 0.29380500 1
S S14 1 0.96601200 0.93202400 0.70619500 1
S S15 1 0.34893600 0.69787200 0.35826400 1
S S16 1 0.15829300 0.31658600 0.01529900 1
| 0.055314
| 0
| null | 0.000003
| 2,604.955026
| 47.021091
|
[
0.7542792337143096,
7.635681312492418,
2.389727867641971,
1.1226047915330366,
5.324813948219892,
5.363400536208115,
1.1454776799256292,
5.324164324297987,
9.029770196619413,
2.159480488458936,
1.382271594297987,
5.365356335526817,
2.182353376851528,
1.3829212182198911,
9.031725995938116,
2.5506789346702545,
3.693788582492417,
2.4144275145042595,
5.85563710305482,
0.2481041475075828,
7.2185828966504895,
5.487311545236094,
2.558971511780109,
4.244910228084346,
5.464438656843501,
2.559621135702013,
0.5785405676730474,
4.450435848310194,
6.501513865702013,
4.2429544287656435,
4.427562959917601,
6.500864241780109,
0.5765847683543447,
4.059237402098875,
4.189996877507583,
7.1938832497882,
0.274790482513681,
3.0467027664794095,
7.20979618273331,
3.0301676858708837,
6.988595496479411,
7.18533034941292,
3.5797486508982463,
0.8951899635205904,
2.422980414879541,
6.335125854255448,
4.83708269352059,
2.3985145815591493,
3.3049581683845646,
3.94189273,
0.00866980714623028,
0,
0,
4.795485575
] |
[
6.60991633676913,
0,
0.017339614292460077,
-4.827426314376722e-16,
7.88378546,
4.827426314376722e-16,
0,
0,
9.59097115
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm003486965>
|
Ca6Ge2H
|
P2_1/c
|
Ca-Ge-H
| 18
|
# generated using pymatgen
data_Ca6Ge2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60993908
_cell_length_b 7.88378546
_cell_length_c 9.59097115
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.84969788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Ge2H
_chemical_formula_sum 'Ca12 Ge4 H2'
_cell_volume 499.79665408
_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 0.11411328 0.96852982 0.24895802 1
Ca Ca1 1 0.16983646 0.67541335 0.55890645 1
Ca Ca2 1 0.17329685 0.67533095 0.94117323 1
Ca Ca3 1 0.32670315 0.17533095 0.55882677 1
Ca Ca4 1 0.33016354 0.17541335 0.94109355 1
Ca Ca5 1 0.38588672 0.46852982 0.25104198 1
Ca Ca6 1 0.88588672 0.03147018 0.75104198 1
Ca Ca7 1 0.83016354 0.32458665 0.44109355 1
Ca Ca8 1 0.82670315 0.32466905 0.05882677 1
Ca Ca9 1 0.67329685 0.82466905 0.44117323 1
Ca Ca10 1 0.66983646 0.82458665 0.05890645 1
Ca Ca11 1 0.61411328 0.53147018 0.74895802 1
Ge Ge12 1 0.04157246 0.38645176 0.75165228 1
Ge Ge13 1 0.45842754 0.88645176 0.74834772 1
Ge Ge14 1 0.54157246 0.11354824 0.25165228 1
Ge Ge15 1 0.95842754 0.61354824 0.24834772 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.50000000 1
| 0.08493
| null | null | -0.000032
| 1,650.647573
| 28.615261
|
[
4.382870441491457,
2.623897623103572,
7.318458047207705,
1.2950631885516628,
0.7753168311891255,
3.1444630041596224,
2.019848974915206,
1.2092250946173735,
8.71236126227391,
3.658084655127914,
2.189989359675325,
1.750559789093416,
0.763539841003367,
0.4571091937802878,
5.4032099201748744,
4.914393789039753,
2.9421052605124105,
5.0597111311924525
] |
[
3.856472448156678,
0,
0.9074965656836628,
1.8214611818864423,
3.3992144542926983,
0.9074965656836628,
0,
0,
8.64792792
] |
[
20,
20,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm002075069>
|
CaGeH
|
R-3m
|
Ca-Ge-H
| 6
|
# generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96180890
_cell_length_b 3.96180890
_cell_length_c 8.64792792
_cell_angle_alpha 76.75819503
_cell_angle_beta 76.75819503
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeH
_chemical_formula_sum 'Ca2 Ge2 H2'
_cell_volume 113.36548741
_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 0.22808706 0.22808706 0.31573882 1
Ca Ca1 1 0.77191294 0.77191294 0.68426118 1
Ge Ge2 1 0.64426337 0.64426337 0.06720988 1
Ge Ge3 1 0.35573663 0.35573663 0.93279012 1
H H4 1 0.86552505 0.86552505 0.40342486 1
H H5 1 0.13447495 0.13447495 0.59657514 1
| 0.063203
| null | null | -0
| 1,757.776043
| 36.632183
|
[
0.9998713175,
0.6395161997204678,
1.9071269670206374,
2.9996139525,
3.3297217731908852,
3.345783520914678,
0.9998713174999999,
1.7589266863902666,
5.245365978365173,
2.9996139525,
2.2103112865210863,
0.007544509570142613,
0.9998713174999998,
2.967167051813873,
2.264594512002972,
2.9996139525,
1.00207092109748,
2.988315975932344
] |
[
3.99948527,
0,
2.4489784170712437e-16,
-2.4304572892900083e-16,
3.969237972911353,
-1.331003142064684,
0,
0,
6.58391363
] |
[
20,
20,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm002075060>
|
CaGeH
|
Cmcm
|
Ca-Ge-H
| 6
|
# generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99948527
_cell_length_b 4.18645667
_cell_length_c 6.58391363
_cell_angle_alpha 108.53782907
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeH
_chemical_formula_sum 'Ca2 Ge2 H2'
_cell_volume 104.51902866
_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 0.25000000 0.16111813 0.32223626 1
Ca Ca1 1 0.75000000 0.83888187 0.67776374 1
Ge Ge2 1 0.25000000 0.44313964 0.88627928 1
Ge Ge3 1 0.75000000 0.55686036 0.11372072 1
H H4 1 0.25000000 0.74754073 0.49508146 1
H H5 1 0.75000000 0.25245927 0.50491854 1
| 0.065666
| null | null | 0
| 1,757.776043
| 55.27599
|
[
2.254086419670756,
1.353301654266489,
7.558065428604935,
3.4364934230605635,
2.063191629974446,
2.7229205487206403,
4.866918487598578,
2.921985946487962,
5.261352337525366,
0.8236613551327426,
0.49450733775297423,
5.019633639800209,
3.978594959901282,
2.388656927216292,
8.89391954575271,
1.7119848828300381,
1.0278363570246436,
1.387066431572866
] |
[
3.870881924628106,
0,
0.9466019836627874,
1.819697918103214,
3.416493284240936,
0.9466019836627874,
0,
0,
8.38778201
] |
[
20,
20,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm002075072>
|
CaGeH
|
R-3m
|
Ca-Ge-H
| 6
|
# generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98494444
_cell_length_b 3.98494444
_cell_length_c 8.38778201
_cell_angle_alpha 76.25833488
_cell_angle_beta 76.25833488
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeH
_chemical_formula_sum 'Ca2 Ge2 H2'
_cell_volume 110.92709254
_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 0.60389161 0.60389161 0.18832518 1
Ca Ca1 1 0.39610839 0.39610839 0.81167482 1
Ge Ge2 1 0.14474120 0.14474120 0.56577639 1
Ge Ge3 1 0.85525880 0.85525880 0.43422361 1
H H4 1 0.30084542 0.30084542 0.09746375 1
H H5 1 0.69915458 0.69915458 0.90253625 1
| 0.071034
| null | null | -0
| 1,757.776043
| 38.857227
|
[
-1.1261523851465399e-16,
1.839146415,
2.586693603557954,
1.839146415,
0,
5.166534516442046,
-1.1261523851465399e-16,
1.839146415,
7.227355576161288,
1.839146415,
0,
0.5258725438387125,
0,
0,
3.87661406,
1.8391464149999999,
1.839146415,
3.8766140600000005
] |
[
3.67829283,
0,
2.2523047702930797e-16,
-2.2523047702930797e-16,
3.67829283,
2.2523047702930797e-16,
0,
0,
7.75322812
] |
[
20,
20,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm002075065>
|
CaGeH
|
P4/nmm
|
Ca-Ge-H
| 6
|
# generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67829283
_cell_length_b 3.67829283
_cell_length_c 7.75322812
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeH
_chemical_formula_sum 'Ca2 Ge2 H2'
_cell_volume 104.89992144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.33362795 1
Ca Ca1 1 0.50000000 0.00000000 0.66637205 1
Ge Ge2 1 0.00000000 0.50000000 0.93217373 1
Ge Ge3 1 0.50000000 0.00000000 0.06782627 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.50000000 0.50000000 0.50000000 1
| 0.089386
| null | null | -0
| 1,757.776043
| 58.365799
|
[
1.9775585200000003,
1.1417439438602377,
2.025108236089641,
0,
0,
4.849102466679774,
1.9775585200000003,
1.1417439438602377,
6.748646943040594,
-2.9439847004653085e-16,
2.283487887720476,
7.8359224079628484,
0,
0,
2.5267251125435854,
-2.9439847004653085e-16,
2.283487887720476,
3.8088032920010084
] |
[
3.9551170400000006,
0,
1.1203934717435171e-15,
-1.9775585200000014,
3.4252318315807133,
2.4218107116445773e-16,
0,
0,
7.96309535
] |
[
20,
20,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm002075062>
|
CaGeH
|
P3m1
|
Ca-Ge-H
| 6
|
# generated using pymatgen
data_CaGeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95511704
_cell_length_b 3.95511704
_cell_length_c 7.96309535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGeH
_chemical_formula_sum 'Ca2 Ge2 H2'
_cell_volume 107.87758793
_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 0.33333333 0.66666667 0.74568831 1
Ca Ca1 1 0.00000000 0.00000000 0.39105307 1
Ge Ge2 1 0.33333333 0.66666667 0.15250959 1
Ge Ge3 1 0.66666667 0.33333333 0.01597029 1
H H4 1 0.00000000 0.00000000 0.68269561 1
H H5 1 0.66666667 0.33333333 0.52169312 1
| 0.099879
| null | null | 0.000024
| 1,757.776043
| 47.272854
|
[
2.765395497899115,
0.39140850469851485,
1.2086280980920197,
0.2615127943370672,
2.780687630156596,
1.2086280983238151,
1.7944464875010966,
4.387149746217648,
8.293355929118711,
4.298329191063145,
1.997870620759567,
8.293355928886914,
3.210453922293345,
3.364445719848269,
3.265545313028375,
1.3493880631068667,
1.4141125310678941,
6.236438714182357,
0,
0,
0,
3.8202131809457294,
4.003452592110967,
6.083657045709827,
0.7396288044544825,
0.7751056588051961,
3.418326981500906,
1.8342605933643528,
1.9222423385311997,
8.477363949632378,
2.725581392035859,
2.8563159123849635,
1.024620077578354
] |
[
4.7838036962621535,
0,
-1.0350791567423265,
-0.22396171086194183,
4.778558250916163,
-1.0350791562787356,
0,
0,
11.572142340231794
] |
[
20,
20,
20,
20,
20,
20,
32,
32,
32,
1,
1
] |
[
1,
1,
1
] |
alex<agm003347333>
|
Ca6Ge3H2
|
I4/mmm
|
Ca-Ge-H
| 11
|
# generated using pymatgen
data_Ca6Ge3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89450372
_cell_length_b 4.89450372
_cell_length_c 11.57214234
_cell_angle_alpha 102.20897249
_cell_angle_beta 102.20897249
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Ge3H2
_chemical_formula_sum 'Ca6 Ge3 H2'
_cell_volume 264.53552405
_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 0.08190933 0.58190933 0.16381867 1
Ca Ca1 1 0.58190933 0.08190933 0.16381867 1
Ca Ca2 1 0.91809067 0.41809067 0.83618133 1
Ca Ca3 1 0.41809067 0.91809067 0.83618133 1
Ca Ca4 1 0.70407130 0.70407130 0.40814261 1
Ca Ca5 1 0.29592870 0.29592870 0.59185739 1
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.83779508 0.83779508 0.67559016 1
Ge Ge8 1 0.16220492 0.16220492 0.32440984 1
H H9 1 0.40226408 0.40226408 0.80452815 1
H H10 1 0.59773592 0.59773592 0.19547185 1
| 0.094414
| null | null | -0
| 1,690.162046
| 38.390099
|
[
3.209662533689,
3.4256800134284315,
3.2719026800614444,
1.0993780336890002,
0.664640226029809,
1.5021067331035416,
3.76082241883,
2.295389550698218,
-0.15923087638632544,
1.65053791883,
1.7949306887600232,
4.933240289551312,
3.150595670534,
2.6909766920169425,
0.5038570995635999,
1.040311170534,
1.3993435474412983,
4.270152313601387
] |
[
4.220569,
0,
2.5843531582152726e-16,
-2.504598794370085e-16,
4.090320239458241,
-1.2176360368350139,
0,
0,
5.99164545
] |
[
37,
37,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-626721
|
RbHO
|
P2_1
|
H-O-Rb
| 6
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22056900
_cell_length_b 4.26771100
_cell_length_c 5.99164545
_cell_angle_alpha 106.57759554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb2 H2 O2'
_cell_volume 103.43664423
_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 0.76048100 0.83750900 0.71627800 1
Rb Rb1 1 0.26048100 0.16249100 0.28372200 1
H H2 1 0.89107000 0.56117600 0.08746800 1
H H3 1 0.39107000 0.43882400 0.91253200 1
O O4 1 0.74648600 0.65788900 0.21779100 1
O O5 1 0.24648600 0.34211100 0.78220900 1
| 0.002941
| 3.5577
| null | -0.000004
| 5,132.757187
| 18.703918
|
[
3.386794874448553,
1.059937315,
3.544322755926957,
0.7163407160923905,
3.179811945,
1.6472203846367321,
2.213181894753919,
1.059937315,
0.007078544032566714,
1.8899536957870247,
3.179811945,
5.1844645965311225,
2.7765968599444775,
1.059937315,
0.8019573297258097,
1.3265387305964667,
3.179811945,
4.38958581083788
] |
[
4.103135590540944,
0,
-1.0489562694363113,
-2.5960976802231795e-16,
4.23974926,
2.5960976802231795e-16,
0,
0,
6.24049941
] |
[
37,
37,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-643043
|
RbHO
|
P2_1/m
|
H-O-Rb
| 6
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23509515
_cell_length_b 4.23974926
_cell_length_c 6.24049941
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.34037925
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb2 H2 O2'
_cell_volume 108.56138819
_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 0.82541627 0.25000000 0.70669798 1
Rb Rb1 1 0.17458373 0.75000000 0.29330202 1
H H2 1 0.53938795 0.25000000 0.09179921 1
H H3 1 0.46061205 0.75000000 0.90820079 1
O O4 1 0.67670122 0.25000000 0.24225422 1
O O5 1 0.32329878 0.75000000 0.75774578 1
| 0.008408
| 3.1071
| null | null | 5,132.757187
| 18.499681
|
[
2.5308086819203917,
3.1273403922316514,
0.7032524341077123,
1.426259931957363,
0.9928574072316514,
3.756280934592524,
3.8153613570445137,
2.6002153046016034,
4.086324847103255,
0.14170725683324062,
0.4657323196016034,
0.37320852159698165,
3.5559871036158657,
3.2569441926668454,
3.4032218083948633,
0.4010815102618887,
1.1224612076668454,
1.0563115603053734
] |
[
3.9570686138777544,
0,
-1.5024989912997642,
-2.6139877554147377e-16,
4.26896597,
2.6139877554147377e-16,
0,
0,
5.96203236
] |
[
37,
37,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-626620
|
RbHO
|
Cmc2_1
|
H-O-Rb
| 6
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23271724
_cell_length_b 4.26896597
_cell_length_c 5.96203236
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.79177014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb2 H2 O2'
_cell_volume 100.71417580
_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 0.63956654 0.73257562 0.27913309 1
Rb Rb1 1 0.36043346 0.23257562 0.72086691 1
H H2 1 0.96418883 0.60909722 0.92837765 1
H H3 1 0.03581117 0.10909722 0.07162235 1
O O4 1 0.89864176 0.76293515 0.79728352 1
O O5 1 0.10135824 0.26293515 0.20271648 1
| 0
| 3.3341
| 20.87894
| null | 5,132.757187
| 20.557188
|
[
3.535639954549561,
0.713778603762692,
6.2909741522536855,
1.5708360046071908,
4.993984028617974,
4.593231620359547,
1.2372291846115848,
3.3553803611085855,
8.078251778338146,
4.311961890150272,
4.401407355891735,
6.580787907169174,
4.199625542954975,
2.520880334202593,
2.9390810327343413,
6.7083949341585045,
1.612058002925123,
5.320397861954601,
3.0775775128956675,
0.5879814536510639,
2.2878961246724345,
6.634547997213604,
1.8071531047756293,
7.598815751655884,
2.5269396761026988,
5.137322500801984,
7.81955603630961,
5.181569889996929,
3.239791664615595,
4.789633984192111,
1.7767897382798032,
2.196969567359416,
2.7306436257722217,
5.292946566978895,
3.275169983847879,
8.321276117029692
] |
[
6.407997631504703,
0,
0.9350081526264739,
1.6618743179675224,
5.740149243228871,
3.135440674687375,
0,
0,
7.262476399913891
] |
[
37,
37,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002312588>
|
RbCu2S3
|
Cc
|
Cu-Rb-S
| 12
|
# generated using pymatgen
data_RbCu2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47585314
_cell_length_b 6.74849078
_cell_length_c 7.26247640
_cell_angle_alpha 62.31478147
_cell_angle_beta 81.69840313
_cell_angle_gamma 71.89490356
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu2S3
_chemical_formula_sum 'Rb2 Cu4 S6'
_cell_volume 267.13467270
_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 0.48049474 0.12999057 0.74566099 1
Rb Rb1 1 0.98049474 0.87565155 0.25433901 1
Cu Cu2 1 0.95852254 0.56083366 0.85462050 1
Cu Cu3 1 0.52595536 0.71916096 0.51406327 1
Cu Cu4 1 0.45852254 0.41545416 0.14537950 1
Cu Cu5 1 0.02595536 0.23322423 0.48593673 1
S S6 1 0.54629407 0.68517315 0.21239372 1
S S7 1 0.04629407 0.89756687 0.78760628 1
S S8 1 0.83776612 0.43559104 0.66942831 1
S S9 1 0.33776612 0.10501935 0.33057169 1
S S10 1 0.82198365 0.42942773 0.18783491 1
S S11 1 0.32198365 0.61726264 0.81216509 1
| 0.079079
| null | null | -0.000065
| 2,589.886214
| 25.958107
|
[
3.0440375700000004,
3.079454658577579,
2.82701286183691,
1.01467919,
0.3760432464224211,
7.218668706836909,
3.04403757,
6.534952563577579,
1.5646429831630908,
1.0146791899999998,
3.8315411514224214,
5.956298828163091,
1.0146791899999998,
2.450590184375665,
0.6467790944106865,
3.0440375700000004,
1.0049077206243349,
5.038434939410686,
1.0146791899999996,
5.9060880893756655,
3.7448767505893144,
3.04403757,
4.460405625624335,
8.136532595589314,
3.04403757,
5.304524467471785,
7.6504549041874395,
1.0146791899999998,
5.061969247528215,
3.2587990591874396,
3.0440375700000004,
1.8490265624717852,
5.524512630812561,
1.01467919,
1.606471342528215,
1.1328567858125609
] |
[
4.05871676,
0,
2.485247244389858e-16,
-4.231764448818635e-16,
6.91099581,
4.231764448818635e-16,
0,
0,
8.78331169
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-756182
|
RbHO
|
Pnma
|
H-O-Rb
| 12
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05871676
_cell_length_b 6.91099581
_cell_length_c 8.78331169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb4 H4 O4'
_cell_volume 246.36991246
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.44558769 0.32186184 1
Rb Rb1 1 0.25000000 0.05441231 0.82186184 1
Rb Rb2 1 0.75000000 0.94558769 0.17813816 1
Rb Rb3 1 0.25000000 0.55441231 0.67813816 1
H H4 1 0.25000000 0.35459292 0.07363727 1
H H5 1 0.75000000 0.14540708 0.57363727 1
H H6 1 0.25000000 0.85459292 0.42636273 1
H H7 1 0.75000000 0.64540708 0.92636273 1
O O8 1 0.75000000 0.76754850 0.87102168 1
O O9 1 0.25000000 0.73245150 0.37102168 1
O O10 1 0.75000000 0.26754850 0.62897832 1
O O11 1 0.25000000 0.23245150 0.12897832 1
| 0.038091
| 3.0781
| null | null | 5,132.757187
| 18.806665
|
[
3.1961986229685895,
3.94516439554008,
2.1365015821307924,
3.18879994203141,
1.1647332345752162,
7.378320090663657,
1.0604670870314103,
1.6156979263896474,
4.18121196080348,
1.0678657679685897,
4.396129087354511,
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2.6449004371037357,
1.0983581145971844,
1.8344040791439031,
3.740098127896264,
3.878789275562048,
4.99326085061104,
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4.462504207332543,
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5.012118429912138,
4.002923554564998,
1.1752950714909984,
2.231687268947274,
0.8440667830978631
] |
[
4.25666571,
0,
2.6064560183958977e-16,
-3.40504612152518e-16,
5.5608623219297275,
-2.0829617370657285,
0,
0,
8.40067528
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154145>
|
RbHO
|
P2_1/c
|
H-O-Rb
| 12
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25666571
_cell_length_b 5.93817475
_cell_length_c 8.40067528
_cell_angle_alpha 110.53470933
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb4 H4 O4'
_cell_volume 198.85013294
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75086907 0.70945191 0.43023479 1
Rb Rb1 1 0.74913093 0.20945191 0.93023479 1
Rb Rb2 1 0.24913093 0.29054809 0.56976521 1
Rb Rb3 1 0.25086907 0.79054809 0.06976521 1
H H4 1 0.62135498 0.19751579 0.26733826 1
H H5 1 0.87864502 0.69751579 0.76733826 1
H H6 1 0.37864502 0.80248421 0.73266174 1
H H7 1 0.12135498 0.30248421 0.23266174 1
O O8 1 0.77610697 0.09867964 0.30001587 1
O O9 1 0.72389303 0.59867964 0.80001587 1
O O10 1 0.22389303 0.90132036 0.69998413 1
O O11 1 0.27610697 0.40132036 0.19998413 1
| 0.000343
| null | null | 0
| 5,132.757187
| 21.374863
|
[
2.07543186940695,
0.010481956045243199,
9.906457010650412,
2.1484423805930497,
2.139299311045243,
6.797823954349589,
4.18736899440695,
2.1183353989547564,
1.2297302993495887,
0.03650525559304974,
4.247152753954756,
4.338363355650412,
2.1010413879396697,
3.7236727344890177,
2.3846408992763375,
2.12283286206033,
1.5948553794890177,
3.183452755723663,
4.21297851293967,
2.6627793305109817,
8.751546410723664,
0.010895737060329966,
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7.952734554276337,
2.0543975247456023,
0.1204977042031476,
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3.9151250956883645,
4.166334649745602,
2.008319650796852,
9.483218750688364,
0.057539600254397236,
4.137137005796852,
7.221062214311637
] |
[
4.22387425,
0,
2.5863770401317136e-16,
-2.6070493597700845e-16,
4.25763471,
2.6070493597700845e-16,
0,
0,
11.13618731
] |
[
37,
37,
37,
37,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154146>
|
RbHO
|
P2_12_12_1
|
H-O-Rb
| 12
|
# generated using pymatgen
data_RbHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22387425
_cell_length_b 4.25763471
_cell_length_c 11.13618731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHO
_chemical_formula_sum 'Rb4 H4 O4'
_cell_volume 200.27000354
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.49135740 0.00246192 0.88957349 1
Rb Rb1 1 0.50864260 0.50246192 0.61042651 1
Rb Rb2 1 0.99135740 0.49753808 0.11042651 1
Rb Rb3 1 0.00864260 0.99753808 0.38957349 1
H H4 1 0.49742044 0.87458718 0.21413441 1
H H5 1 0.50257956 0.37458718 0.28586559 1
H H6 1 0.99742044 0.62541282 0.78586559 1
H H7 1 0.00257956 0.12541282 0.71413441 1
O O8 1 0.48637753 0.02830156 0.14843218 1
O O9 1 0.51362247 0.52830156 0.35156782 1
O O10 1 0.98637753 0.47169844 0.85156782 1
O O11 1 0.01362247 0.97169844 0.64843218 1
| 0.000025
| null | null | -0
| 5,132.757187
| 21.432045
|
[
4.8039323927793545,
5.394989076111228,
5.846959040892893,
0.530810311878497,
0.3865813534626052,
5.486647742397131,
3.6008993819895387,
4.171336634693286,
9.822597930781255,
2.0717228190193673,
2.6996679460114996,
7.635231176521816,
4.085089400282837,
3.376988345795874,
8.22250492713326,
1.249653304375014,
2.4045820837779592,
3.111101856156763,
3.2630198856384838,
3.081902483562334,
3.698375606768206,
1.7338433226683123,
1.6102337948805483,
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4.027319868486688,
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1.4519286727640914,
2.9201919742679197,
2.042493396790631,
1.7271015344926852,
7.731824985966746,
3.2922493078672206,
4.054468895081149,
3.6017817973232775
] |
[
4.0145504726293035,
0,
1.2148076792110145,
1.3201922320285477,
5.781570429573834,
2.8779932140790083,
0,
0,
7.24080589
] |
[
37,
37,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003407704>
|
RbH3O2
|
C2/m
|
H-O-Rb
| 12
|
# generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19432631
_cell_length_b 6.59183655
_cell_length_c 7.24080589
_cell_angle_alpha 64.11287721
_cell_angle_beta 73.16412339
_cell_angle_gamma 71.44919020
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3O2
_chemical_formula_sum 'Rb2 H6 O4'
_cell_volume 168.06204671
_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 0.88976688 0.93313558 0.28733066 1
Rb Rb1 1 0.11023312 0.06686442 0.71266934 1
H H2 1 0.65969923 0.72148851 0.95911302 1
H H3 1 0.36249821 0.46694371 0.80805988 1
H H4 1 0.82549000 0.58409534 0.76492465 1
H H5 1 0.17451000 0.41590466 0.23507535 1
H H6 1 0.63750179 0.53305629 0.19194012 1
H H7 1 0.34030077 0.27851149 0.04088698 1
O O8 1 0.75691368 0.74886950 0.73730314 1
O O9 1 0.24308632 0.25113050 0.26269686 1
O O10 1 0.41053626 0.29872533 0.88020215 1
O O11 1 0.58946374 0.70127467 0.11979785 1
| 0.055293
| null | null | -0
| 4,501.757947
| 14.335775
|
[
-9.805068796537043e-18,
0.16012892539079374,
0.2794953648005351,
2.075448955,
1.699149352878812,
3.0617910684408725,
2.075448955,
3.6010922048910587,
0.16204083330076563,
2.075448955,
2.108423799196687,
0.9817686656177718,
2.075448955,
1.217835813241506,
2.200999710651866,
2.075448955,
2.567739426977434,
0.04883339871106532
] |
[
4.15089791,
0,
2.5416919195344694e-16,
-2.3819633791276957e-16,
3.8900414075080447,
-2.138762444555663,
0,
0,
4.57283776
] |
[
37,
1,
1,
1,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153325>
|
RbH3O2
|
Amm2
|
H-O-Rb
| 6
|
# generated using pymatgen
data_RbH3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15089791
_cell_length_b 4.43922594
_cell_length_c 4.57283776
_cell_angle_alpha 118.80219513
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbH3O2
_chemical_formula_sum 'Rb1 H3 O2'
_cell_volume 73.83836456
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.04116381 0.08037350 1
H H1 1 0.50000000 0.43679467 0.87385368 1
H H2 1 0.50000000 0.92572079 0.46840448 1
H H3 1 0.50000000 0.54200549 0.46819716 1
O O4 1 0.50000000 0.31306500 0.62774398 1
O O5 1 0.50000000 0.66008023 0.31940521 1
| 0.019777
| null | null | -0
| 4,501.757947
| 22.85117
|
[
0.40231102325957874,
3.994940577913476,
1.4764141879570452,
0.8304793420196569,
1.0557057669448822,
-0.8799293137213822,
3.7878913689017413,
1.3316468593044917,
1.4764141879570452,
3.3597230501416644,
4.270881670273085,
-3.5597740343733797,
3.0519819739521354,
3.879681055855612,
0.14262996605036907,
1.1382204182091846,
1.446906381362355,
2.8101984098637214,
3.2557470774218342,
2.2238000785848424,
-1.6517191543159475,
2.795523321022862,
1.6387634026166509,
4.604547530230038,
0.9344553147394866,
3.102787358633124,
4.604547530230038,
1.3946790711384573,
3.6878240346013174,
-1.6517191543159475,
0.8075278855348081,
1.0265298636503897,
1.9937382457265609,
3.3826745066265116,
4.300057573567577,
0.9590901301875298
] |
[
5.480681541722823,
0,
-2.219851674047381,
-1.290479149561503,
5.326587437217968,
-2.219851674047381,
0,
0,
7.392531724008852
] |
[
37,
37,
37,
37,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003421244>
|
Rb2HO3
|
Fmmm
|
H-O-Rb
| 12
|
# generated using pymatgen
data_Rb2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91317272
_cell_length_b 5.91317272
_cell_length_c 7.39253172
_cell_angle_alpha 112.04952493
_cell_angle_beta 112.04952493
_cell_angle_gamma 93.51701513
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HO3
_chemical_formula_sum 'Rb4 H2 O6'
_cell_volume 215.81261390
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.75000000 0.50000000 1
Rb Rb1 1 0.19819552 0.19819552 0.00000000 1
Rb Rb2 1 0.75000000 0.25000000 0.50000000 1
Rb Rb3 1 0.80180448 0.80180448 0.00000000 1
H H4 1 0.27163853 0.27163853 0.54327706 1
H H5 1 0.72836147 0.72836147 0.45672294 1
O O6 1 0.30765728 0.58250942 0.89016670 1
O O7 1 0.41749058 0.69234272 0.10983330 1
O O8 1 0.69234272 0.41749058 0.10983330 1
O O9 1 0.58250942 0.30765728 0.89016670 1
O O10 1 0.80728189 0.80728189 0.61456378 1
O O11 1 0.19271811 0.19271811 0.38543622 1
| 0
| null | null | -0
| 4,794.201261
| 25.614725
|
[
1.4761279269418914,
2.8843090149918935,
0.05211103042252175,
3.021458917238688,
5.852678630413192,
1.4761164236370004,
5.853003540935093,
1.4754930298982196,
2.8833459103754158,
0.052775863012567197,
4.428986604105626,
3.021134009624587,
2.884320486708973,
0.0518010035906535,
4.428363496363002,
4.42965147700577,
3.0201706190119517,
5.85236888957748,
0,
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2.952889701973831,
2.952239817001922,
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2.90337977567217,
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3.731403904211253,
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3.001654247063631,
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3.001099858331675,
3.7307650175042744,
0.7673387752151466,
0.09587097677252479,
4.1539647949446,
2.9038582174865866,
2.1733427102587815,
4.691781176008517,
4.1552431867257384,
5.137161979405338,
5.808825268678028,
0.0967853350674349,
4.154112352419231,
5.13805528563014
] |
[
5.904479777033392,
0,
-0.0012993409495885354,
0.0012996269142697893,
5.904479634003845,
0.0012993409495905698,
0,
0,
5.90447992
] |
[
40,
40,
40,
40,
40,
40,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003570718>
|
Zr3TiH6
|
R-3
|
H-Ti-Zr
| 20
|
# generated using pymatgen
data_Zr3TiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90447992
_cell_length_b 5.90447992
_cell_length_c 5.90447992
_cell_angle_alpha 90.01260852
_cell_angle_beta 89.98739148
_cell_angle_gamma 89.98739148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TiH6
_chemical_formula_sum 'Zr6 Ti2 H12'
_cell_volume 205.84717801
_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 0.51150496 0.75010617 0.99122683 1
Zr Zr1 1 0.00877317 0.48849504 0.75010617 1
Zr Zr2 1 0.75010617 0.00877317 0.51150496 1
Zr Zr3 1 0.24989383 0.99122683 0.48849504 1
Zr Zr4 1 0.99122683 0.51150496 0.24989383 1
Zr Zr5 1 0.48849504 0.24989383 0.00877317 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1
H H8 1 0.70355266 0.01623699 0.87004483 1
H H9 1 0.87004483 0.70355266 0.98376301 1
H H10 1 0.36808370 0.49172492 0.79464100 1
H H11 1 0.01623699 0.12995517 0.70355266 1
H H12 1 0.50827508 0.79464100 0.63191630 1
H H13 1 0.79464100 0.36808370 0.50827508 1
H H14 1 0.20535900 0.63191630 0.49172492 1
H H15 1 0.49172492 0.20535900 0.36808370 1
H H16 1 0.98376301 0.87004483 0.29644734 1
H H17 1 0.63191630 0.50827508 0.20535900 1
H H18 1 0.12995517 0.29644734 0.01623699 1
H H19 1 0.29644734 0.98376301 0.12995517 1
| 0.077551
| null | null | 0.000004
| 2,451.131589
| 128.916183
|
[
1.2619242650573101,
3.7100572292631164,
0.4197543038159854,
3.7097373949426893,
2.152343676773743,
4.736518003461686,
3.74775509505731,
2.152343676773743,
1.5595161934616857,
1.2239065649426892,
3.7100572292631164,
3.596756113815985,
3.708793972426087,
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[
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[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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[
1,
1,
1
] |
alex<agm003705001>
|
ZrTiH3
|
P2_1/c
|
H-Ti-Zr
| 20
|
# generated using pymatgen
data_ZrTiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97166166
_cell_length_b 5.98350271
_cell_length_c 6.35400362
_cell_angle_alpha 101.54703302
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTiH3
_chemical_formula_sum 'Zr4 Ti4 H12'
_cell_volume 185.19298770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25382344 0.63285628 0.18535496 1
Zr Zr1 1 0.74617656 0.36714372 0.81464504 1
Zr Zr2 1 0.75382344 0.36714372 0.31464504 1
Zr Zr3 1 0.24617656 0.63285628 0.68535496 1
Ti Ti4 1 0.74598680 0.88150778 0.56181280 1
Ti Ti5 1 0.25401320 0.11849222 0.43818720 1
Ti Ti6 1 0.24598680 0.11849222 0.93818720 1
Ti Ti7 1 0.75401320 0.88150778 0.06181280 1
H H8 1 0.97373950 0.89759074 0.31809242 1
H H9 1 0.02626050 0.10240926 0.68190758 1
H H10 1 0.47373950 0.10240926 0.18190758 1
H H11 1 0.52626050 0.89759074 0.81809242 1
H H12 1 0.38722239 0.82218095 0.46633262 1
H H13 1 0.61277761 0.17781905 0.53366738 1
H H14 1 0.88722239 0.17781905 0.03366738 1
H H15 1 0.11277761 0.82218095 0.96633262 1
H H16 1 0.83626475 0.58311570 0.60790349 1
H H17 1 0.16373525 0.41688430 0.39209651 1
H H18 1 0.33626475 0.41688430 0.89209651 1
H H19 1 0.66373525 0.58311570 0.10790349 1
| 0.09205
| null | null | 0.000472
| 2,255.858395
| 114.700935
|
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[
40,
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[
1,
1,
1
] |
alex<agm003487185>
|
Zr2TiH6
|
C2/m
|
H-Ti-Zr
| 9
|
# generated using pymatgen
data_Zr2TiH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29658700
_cell_length_b 4.83963933
_cell_length_c 5.54961586
_cell_angle_alpha 115.85108955
_cell_angle_beta 101.35303908
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TiH6
_chemical_formula_sum 'Zr2 Ti1 H6'
_cell_volume 77.75034703
_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
Zr Zr0 1 0.67156301 0.66279187 0.32558374 1
Zr Zr1 1 0.32843699 0.33720813 0.67441626 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.16495203 0.92240567 0.32274712 1
H H4 1 0.83504797 0.59965855 0.67725288 1
H H5 1 0.83504797 0.07759433 0.67725288 1
H H6 1 0.50000000 0.77407541 0.00000000 1
H H7 1 0.16495203 0.40034145 0.32274712 1
H H8 1 0.50000000 0.22592459 0.00000000 1
| 0.017762
| null | null | -0.000001
| 2,392.167249
| 137.931427
|
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[
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[
1,
1,
1
] |
alex<agm003526433>
|
Zr2TiH8
|
C2/m
|
H-Ti-Zr
| 11
|
# generated using pymatgen
data_Zr2TiH8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27100868
_cell_length_b 4.78312823
_cell_length_c 6.09719354
_cell_angle_alpha 112.75934226
_cell_angle_beta 105.55949651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2TiH8
_chemical_formula_sum 'Zr2 Ti1 H8'
_cell_volume 84.16301218
_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
Zr Zr0 1 0.16251925 0.64692392 0.32503850 1
Zr Zr1 1 0.83748075 0.35307608 0.67496150 1
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1
H H3 1 0.58592507 0.41934620 0.17185015 1
H H4 1 0.33882225 0.06159807 0.67764451 1
H H5 1 0.22002653 0.30790706 0.44005306 1
H H6 1 0.00725544 0.77962063 0.01451088 1
H H7 1 0.77997347 0.69209294 0.55994694 1
H H8 1 0.66117775 0.93840193 0.32235549 1
H H9 1 0.41407493 0.58065380 0.82814985 1
H H10 1 0.99274456 0.22037937 0.98548912 1
| 0.064119
| null | null | -0
| 2,392.167249
| 148.388123
|
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7.2686755667748475,
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[
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[
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29,
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16,
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16
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[
1,
1,
1
] |
alex<agm003421024>
|
Rb3CuS2
|
Ibam
|
Cu-Rb-S
| 12
|
# generated using pymatgen
data_Rb3CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38102026
_cell_length_b 8.81492441
_cell_length_c 8.81492441
_cell_angle_alpha 60.95345343
_cell_angle_beta 65.24959782
_cell_angle_gamma 65.24959782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CuS2
_chemical_formula_sum 'Rb6 Cu2 S4'
_cell_volume 438.25573415
_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 0.50000000 0.75000000 0.25000000 1
Rb Rb1 1 0.50000000 0.25000000 0.75000000 1
Rb Rb2 1 0.21733157 0.53266843 0.03266843 1
Rb Rb3 1 0.78266843 0.96733157 0.46733157 1
Rb Rb4 1 0.78266843 0.46733157 0.96733157 1
Rb Rb5 1 0.21733157 0.03266843 0.53266843 1
Cu Cu6 1 1.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.87621498 0.39530876 0.39530876 1
S S9 1 0.66683249 0.10469124 0.10469124 1
S S10 1 0.33316751 0.89530876 0.89530876 1
S S11 1 0.12378502 0.60469124 0.60469124 1
| 0.06853
| null | null | 0
| 4,420.62084
| 15.608136
|
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[
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[
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40,
40,
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003313079>
|
Zr2Ti2H5
|
Ima2
|
H-Ti-Zr
| 18
|
# generated using pymatgen
data_Zr2Ti2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03732646
_cell_length_b 5.06571134
_cell_length_c 8.03060960
_cell_angle_alpha 108.38497365
_cell_angle_beta 108.27830183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti2H5
_chemical_formula_sum 'Zr4 Ti4 H10'
_cell_volume 183.53494986
_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 0.97805158 1.00000000 0.00000000 1
Zr Zr1 1 0.47805158 0.50000000 1.00000000 1
Zr Zr2 1 0.22154569 0.25040113 0.50000000 1
Zr Zr3 1 0.72154569 0.74959887 0.50000000 1
Ti Ti4 1 0.59633330 0.12771142 0.25348184 1
Ti Ti5 1 0.34285146 0.87228858 0.74651816 1
Ti Ti6 1 0.09633330 0.62577042 0.25348184 1
Ti Ti7 1 0.84285146 0.37422958 0.74651816 1
H H8 1 0.15367488 0.66635290 0.85085370 1
H H9 1 0.30282118 0.33364710 0.14914630 1
H H10 1 0.65367488 0.68450079 0.85085370 1
H H11 1 0.80282118 0.31549921 0.14914630 1
H H12 1 0.24982696 0.96937560 0.25258561 1
H H13 1 0.99724135 0.03062440 0.74741439 1
H H14 1 0.74982696 0.78321001 0.25258561 1
H H15 1 0.49724135 0.21678999 0.74741439 1
H H16 1 0.82165409 0.35014160 0.50000000 1
H H17 1 0.32165409 0.64985840 0.50000000 1
| 0.087301
| null | null | -0
| 2,255.858395
| 120.359955
|
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[
4.47019557,
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6.312573282573573,
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[
40,
40,
40,
40,
40,
40,
22,
22,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003542541>
|
Zr3TiH3
|
Cmcm
|
H-Ti-Zr
| 14
|
# generated using pymatgen
data_Zr3TiH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47019557
_cell_length_b 6.53461037
_cell_length_c 6.53461037
_cell_angle_alpha 104.97883383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3TiH3
_chemical_formula_sum 'Zr6 Ti2 H6'
_cell_volume 184.39649228
_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 0.75000000 0.85187964 0.62009059 1
Zr Zr1 1 0.75000000 0.37990941 0.14812036 1
Zr Zr2 1 0.75000000 0.86421237 0.13578763 1
Zr Zr3 1 0.25000000 0.14812036 0.37990941 1
Zr Zr4 1 0.25000000 0.62009059 0.85187964 1
Zr Zr5 1 0.25000000 0.13578763 0.86421237 1
Ti Ti6 1 0.25000000 0.64261111 0.35738889 1
Ti Ti7 1 0.75000000 0.35738889 0.64261111 1
H H8 1 0.25000000 0.82806131 0.64662366 1
H H9 1 0.25000000 0.35337634 0.17193869 1
H H10 1 0.25000000 0.83355797 0.16644203 1
H H11 1 0.75000000 0.17193869 0.35337634 1
H H12 1 0.75000000 0.64662366 0.82806131 1
H H13 1 0.75000000 0.16644203 0.83355797 1
| 0.098151
| null | null | 0.002332
| 2,451.131589
| 122.760834
|
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6.160427678469861,
0.4123995738508905,
1.9833178069277295,
1.9532640482827588,
0.7080242684368167,
5.248616039051807,
3.353442649222594,
-0.11425465858410268,
4.252926437972472,
-0.5411488295415552,
1.8933216695751731,
0.4704702225757988,
1.897753658508492,
2.7156005965960928,
1.4661598236551339,
5.79234513727264
] |
[
2.8578873151117685,
0,
-0.6033958951628516,
-0.2565413770997789,
5.719086261627606,
-1.2150668463146999,
0,
0,
7.069659049208637
] |
[
40,
22,
22,
22,
22,
22,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003655438>
|
ZrTi5H4
|
C2/m
|
H-Ti-Zr
| 10
|
# generated using pymatgen
data_ZrTi5H4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92089139
_cell_length_b 5.85236265
_cell_length_c 7.06965905
_cell_angle_alpha 101.98290764
_cell_angle_beta 101.92196938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi5H4
_chemical_formula_sum 'Zr1 Ti5 H4'
_cell_volume 115.55007129
_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
Zr Zr0 1 0.50000000 0.00000000 0.00000000 1
Ti Ti1 1 0.17543217 0.34678928 0.35086434 1
Ti Ti2 1 0.17486941 0.82368951 0.34973881 1
Ti Ti3 1 0.82513059 0.17631049 0.65026119 1
Ti Ti4 1 0.50000000 0.50000000 1.00000000 1
Ti Ti5 1 0.82456783 0.65321072 0.64913566 1
H H6 1 0.66987442 0.08226318 0.33974883 1
H H7 1 0.97322530 0.25636260 0.94645059 1
H H8 1 0.33012558 0.91773682 0.66025117 1
H H9 1 0.02677470 0.74363740 0.05354941 1
| 0.097604
| null | null | -0.000005
| 1,875.968889
| 128.4991
|
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