ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1218331 | mp-1218331 | Sr3CaSi8 | # generated using pymatgen
data_Sr3CaSi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51389311
_cell_length_b 6.51389311
_cell_length_c 6.51389302
_cell_angle_alpha 89.65407164
_cell_angle_beta 89.65407164
_cell_angle_gamma 89.65406170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3CaSi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18418437
_cell_length_b 9.18418437
_cell_length_c 11.35030806
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.665072788204761,
4.877888890598745,
6.553220989528616
],
[
4.917069106067714,
6.5136570792549655,
1.7046069856170596
],
[
0.009817227135843787,
1.6357681886562205,
4.887941973440173
],
[
3.276433376998088,
3.2568285396274828,
3.2962744795286154
],
... | [
[
6.513774386584034,
0,
0.03932796952861547
],
[
0.03909236741214191,
6.5136570792549655,
0.039327969528615475
],
[
0,
0,
6.51389302
]
] | [
38,
38,
38,
20,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.305671 | 0 | 0.016917 | 155 | 155 | [
"Ca",
"Si",
"Sr"
] |
mp-27478 | mp-27478 | Na3PaF8 | # generated using pymatgen
data_Na3PaF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75608777
_cell_length_b 6.75608777
_cell_length_c 6.75608777
_cell_angle_alpha 131.70435452
_cell_angle_beta 131.70435452
_cell_angle_gamma 70.69636948
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3PaF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52772600
_cell_length_b 5.52772600
_cell_length_c 11.02122400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5006404141858067,
3.7058066870937,
1.1166941397880668
],
[
3.5295544735894784,
1.2352688956978999,
1.11669413985212
],
[
2.015097443887643,
2.4705377913957998,
4.4947380248200925
],
[
0,
0,
0
],
[
4.10608751628475,
1.723847390399916,
-1... | [
[
5.044011503291315,
0,
-2.261349745115854
],
[
-1.0138166155160289,
4.9410755827916,
-2.261349745243959
],
[
0,
0,
6.75608777
]
] | [
11,
11,
11,
91,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.648434 | 4.2205 | 0 | 139 | 139 | [
"Na",
"Pa",
"F"
] |
mp-1188579 | mp-1188579 | BH6N | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76156950
_cell_length_b 4.76156950
_cell_length_c 6.37013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.88860110
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06460200
_cell_length_b 7.34239600
_cell_length_c 6.37013800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | [
[
3.8181870955889363,
0.7792059726217686,
1.966162204114
],
[
0.043921543997832053,
3.8966377227892464,
5.1512312041140005
],
[
3.545649548183668,
2.080568086553781,
0.19560782756600062
],
[
2.4887719326348297,
0.8010094317734702,
0.19560782756600117
],
... | [
[
4.761569499999999,
0,
2.9156204235463313e-16
],
[
-0.8994608604132307,
4.675843695411015,
2.9156204235463318e-16
],
[
0,
0,
6.370138
]
] | [
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7
] | [
1,
1,
1
] | -0.326372 | 6.1318 | 0.038973 | 36 | 36 | [
"B",
"H",
"N"
] |
mp-22356 | mp-22356 | In2HgS4 | # generated using pymatgen
data_In2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81800168
_cell_length_b 7.81800168
_cell_length_c 7.81800168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2HgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05632401
_cell_length_b 11.05632401
_cell_length_c 11.05632401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.770588061709419,
2.393764365527707,
7.818001679999999
],
[
3.3852940308547104,
2.3937643655277068,
9.772502099999999
],
[
4.513725374472947,
5.5854501862313155,
7.81800168
],
[
3.3852940308547104,
2.3937643655277068,
5.86350126
],
[
0,
0,
... | [
[
6.77058806170942,
0,
3.909000839999999
],
[
2.2568626872364734,
6.3833716414072175,
3.9090008400000005
],
[
0,
0,
7.818001679999999
]
] | [
49,
49,
49,
49,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.735225 | 0.3469 | 0 | 227 | 227 | [
"Hg",
"In",
"S"
] |
mp-866094 | mp-866094 | HfZnCu2 | # generated using pymatgen
data_HfZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36036831
_cell_length_b 4.36036831
_cell_length_c 4.36036831
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16649200
_cell_length_b 6.16649200
_cell_length_c 6.16649200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5174598175444127,
1.780112908350304,
4.360368309999998
],
[
0,
0,
0
],
[
1.2587299087722066,
0.8900564541751516,
2.1801841549999987
],
[
3.7761897263166198,
2.670169362525455,
6.540552464999998
]
] | [
[
3.7761897263166206,
0,
2.1801841549999996
],
[
1.2587299087722057,
3.5602258167006062,
2.180184155
],
[
0,
0,
4.360368309999999
]
] | [
72,
30,
29,
29
] | [
1,
1,
1
] | -0.196792 | 0 | 0 | 225 | 225 | [
"Hf",
"Zn",
"Cu"
] |
mp-1188690 | mp-1188690 | Sm2MnCoO6 | # generated using pymatgen
data_Sm2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38803227
_cell_length_b 5.64731900
_cell_length_c 7.70694552
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08559630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38803227
_cell_length_b 5.64731900
_cell_length_c 9.39701169
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90042464
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.782640772589964,
3.19180822561,
1.9187874689730988
],
[
0.08862764390739868,
5.27917027439,
5.776284918565935
],
[
2.605385484775166,
2.45551077439,
5.780108671841229
],
[
5.29939861345773,
0.36814872561,
1.9226112222483924
],
[
2.6940131286825... | [
[
5.388026257365129,
0,
-0.008049379185672598
],
[
-3.457985568557016e-16,
5.647319,
3.457985568557016e-16
],
[
0,
0,
7.70694552
]
] | [
62,
62,
62,
62,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.735483 | 0 | 0.056074 | 14 | 14 | [
"Co",
"Mn",
"O",
"Sm"
] |
mp-771199 | mp-771199 | V3FeO8 | # generated using pymatgen
data_V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38962349
_cell_length_b 6.38962349
_cell_length_c 6.52669393
_cell_angle_alpha 73.94789828
_cell_angle_beta 106.05210172
_cell_angle_gamma 145.34354067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19925021
_cell_length_b 3.80623800
_cell_length_c 6.52669393
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.83746525
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9031190005710765,
2.3628220739903285,
1.158495043235465
],
[
1.9031190005710765,
1.1281263698179171,
4.254312811230006
],
[
-3.9567634466623267e-16,
4.666071808342592,
0.43009849873281814
],
[
-2.0015578348449846e-16,
3.436793894368546,
3.5147411732547... | [
[
3.806238001142153,
0,
1.0782194724588381e-15
],
[
-1.9031190005710767,
5.838135989618376,
-1.7668034922842475
],
[
0,
0,
6.52669393
]
] | [
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.238676 | 0.5445 | 0.043303 | 8 | 8 | [
"V",
"Fe",
"O"
] |
mp-1187567 | mp-1187567 | TmRh3 | # generated using pymatgen
data_TmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02517300
_cell_length_b 4.02517300
_cell_length_c 4.02517300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02517300
_cell_length_b 4.02517300
_cell_length_c 4.02517300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
-1.2323538076160872e-16,
2.0125865,
2.0125865
],
[
2.0125865,
0,
2.0125865
],
[
2.0125865,
2.0125865,
2.4647076152321744e-16
]
] | [
[
4.025173,
0,
2.4647076152321744e-16
],
[
-2.4647076152321744e-16,
4.025173,
2.4647076152321744e-16
],
[
0,
0,
4.025173
]
] | [
69,
45,
45,
45
] | [
1,
1,
1
] | -0.562919 | 0 | 0.010744 | 221 | 221 | [
"Rh",
"Tm"
] |
mp-15026 | mp-15026 | Nd(FeSb3)4 | # generated using pymatgen
data_Nd(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95198382
_cell_length_b 7.95198382
_cell_length_c 7.95198382
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18216000
_cell_length_b 9.18216000
_cell_length_c 9.18216000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.8743005613661339,
3.24638380022134,
1.3253306363728612
],
[
3.7486011227322678,
6.49276760044268,
-1.3253306372542784
],
[
-1.8743005613661345,
3.246383800221341,
-1.3253306363728619
],
[
3.7486011227322678,
3.9011437997089487e... | [
[
7.497202245464536,
0,
-2.6506612745085545
],
[
-3.7486011227322686,
6.49276760044268,
-2.6506612727457233
],
[
0,
0,
7.951983820000001
]
] | [
60,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.32521 | 0 | 0 | 204 | 204 | [
"Fe",
"Nd",
"Sb"
] |
mp-861625 | mp-861625 | LiZnAg2 | # generated using pymatgen
data_LiZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49571420
_cell_length_b 4.49571420
_cell_length_c 4.49571420
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35789999
_cell_length_b 6.35789999
_cell_length_c 6.35789999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5956018035696227,
1.8353676365641136,
4.495714199999999
],
[
0,
0,
0
],
[
3.8934027053544336,
2.7530514548461698,
6.7435713
],
[
1.2978009017848111,
0.9176838182820561,
2.2478570999999996
]
] | [
[
3.8934027053544344,
0,
2.2478571000000005
],
[
1.2978009017848104,
3.6707352731282263,
2.2478571
],
[
0,
0,
4.495714199999999
]
] | [
3,
30,
47,
47
] | [
1,
1,
1
] | -0.193763 | 0 | 0 | 225 | 225 | [
"Li",
"Zn",
"Ag"
] |
mp-756937 | mp-756937 | V4FeNiO12 | # generated using pymatgen
data_V4FeNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91264708
_cell_length_b 6.82716938
_cell_length_c 6.84180118
_cell_angle_alpha 96.20583541
_cell_angle_beta 74.62734269
_cell_angle_gamma 105.29469133
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_V4FeNiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17444215
_cell_length_b 9.12807193
_cell_length_c 5.91264708
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.80972747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7538614844689082,
1.352875740658597,
3.172724232679231
],
[
2.461052658789452,
4.047402057764111,
6.283505137295741
],
[
4.880964549746646,
2.551560099056635,
2.8727866662461787
],
[
5.634915479338824,
5.213141282980506,
5.961447118754521
],
[
... | [
[
5.701104529530546,
0,
1.5674191003043263
],
[
1.6648130420909604,
6.579814895474914,
0.7380211510382853
],
[
0,
0,
6.84180118
]
] | [
23,
23,
23,
23,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.148979 | 1.9117 | 0.017643 | 5 | 5 | [
"Fe",
"Ni",
"O",
"V"
] |
mp-37836 | mp-37836 | Al(HO)3 | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06575700
_cell_length_b 5.07027214
_cell_length_c 5.25734522
_cell_angle_alpha 106.88478185
_cell_angle_beta 96.29368280
_cell_angle_gamma 118.06661608
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06575700
_cell_length_b 5.07027214
_cell_length_c 5.25734522
_cell_angle_alpha 106.88478185
_cell_angle_beta 96.29368280
_cell_angle_gamma 118.06661608
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.006436084504711104,
1.3571129002449231,
-0.5594018052926304
],
[
2.466355260273902,
2.7627036822156597,
3.7887641894492257
],
[
-1.3021950208653679,
2.6100562382023305,
1.1899571558458937
],
[
3.77498636564398,
1.5097603442582526,
2.0394052283107023
... | [
[
5.035225927101508,
0,
-0.5553321943609548
],
[
-2.5624345823228953,
4.119816582460583,
-1.47265064148245
],
[
0,
0,
5.25734522
]
] | [
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.029362 | 4.9197 | 0.031945 | 2 | 2 | [
"Al",
"H",
"O"
] |
mp-21351 | mp-21351 | Dy2In | # generated using pymatgen
data_Dy2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40155761
_cell_length_b 5.40155761
_cell_length_c 6.72836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40155761
_cell_length_b 5.40155761
_cell_length_c 6.72836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.700778998905721,
1.5592953327712107,
1.6820910000000011
],
[
1.2063846959245843e-15,
3.118590665542422,
5.046273000000001
],
[
0,
0,
3.364182
],
[
0,
0,
0
],
[
1.2063846959245843e-15,
3.118590665542422,
1.6820910000000007
],
[
2... | [
[
5.401557997811441,
0,
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],
[
-2.7007789989057196,
4.6778859983136325,
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],
[
0,
0,
6.728364
]
] | [
66,
66,
66,
66,
49,
49
] | [
1,
1,
1
] | -0.347893 | 0 | 0 | 194 | 194 | [
"Dy",
"In"
] |
mp-1220818 | mp-1220818 | NaBi(WO4)2 | # generated using pymatgen
data_NaBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93042318
_cell_length_b 6.93042318
_cell_length_c 6.93042318
_cell_angle_alpha 134.48190163
_cell_angle_beta 134.48190163
_cell_angle_gamma 66.33628203
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36216000
_cell_length_b 5.36216000
_cell_length_c 11.60248000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0372068329223096,
2.4337392454819646,
-2.074387025805843
],
[
0.583479450007959,
3.650608868222948,
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],
[
0,
0,
0
],
[
3.4909342158366603,
1.2168696227409823,
1.3908245642808423
],
[
2.6534620009309307,
3.717239781285753,
... | [
[
4.944661598751011,
0,
-2.074387025632472
],
[
-0.8702479329063919,
4.86747849096393,
-2.074387025979214
],
[
0,
0,
6.93042318
]
] | [
11,
83,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.079736 | 3.4385 | 0.042879 | 82 | 82 | [
"Bi",
"Na",
"O",
"W"
] |
mp-5627 | mp-5627 | Pr(FeSi)2 | # generated using pymatgen
data_Pr(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67918921
_cell_length_b 5.67918921
_cell_length_c 5.67918921
_cell_angle_alpha 138.44486215
_cell_angle_beta 138.44486215
_cell_angle_gamma 60.22235025
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02928200
_cell_length_b 4.02928200
_cell_length_c 9.82560601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5350694836655956,
2.7959973705952184,
1.4102432608558522
],
[
2.6898472600398913,
0.9319991235317394,
1.4102432608147475
],
[
2.0696677182748444,
2.392531222021834,
-0.22431831698283242
],
[
1.1552490254306416,
1.33546527210512... | [
[
3.7672361482270387,
0,
-1.4293513442058043
],
[
-0.5423194045215521,
3.727996494126958,
-1.4293513441235952
],
[
0,
0,
5.67918921
]
] | [
59,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.578358 | 0 | 0 | 139 | 139 | [
"Fe",
"Pr",
"Si"
] |
mp-16750 | mp-16750 | HoCuPb | # generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60710168
_cell_length_b 4.60710168
_cell_length_c 7.34617000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60710168
_cell_length_b 4.60710168
_cell_length_c 7.34617000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0.11360851904999882
],
[
0,
0,
3.7866935190499995
],
[
5.696516591647806e-16,
2.659911333485004,
5.03836334833
],
[
2.303551000163528,
1.3299556667425019,
1.3652783483300013
],
[
2.303551000163528,
1.3299556667425019,
5.76076366762
... | [
[
4.607102000327056,
0,
1.3050857794142375e-15
],
[
-2.303551000163528,
3.989867000227506,
2.821036162879197e-16
],
[
0,
0,
7.34617
]
] | [
67,
67,
29,
29,
82,
82
] | [
1,
1,
1
] | -0.38048 | 0 | 0 | 186 | 186 | [
"Ho",
"Cu",
"Pb"
] |
mp-1184493 | mp-1184493 | In3Ag | # generated using pymatgen
data_In3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77109090
_cell_length_b 5.77109090
_cell_length_c 5.77109090
_cell_angle_alpha 134.06541365
_cell_angle_beta 134.06541365
_cell_angle_gamma 66.98585600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50382400
_cell_length_b 4.50382400
_cell_length_c 9.62564800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
2.923897867536765,
1.0198404954797766,
1.1281280930497677
],
[
0.47810213500961884,
3.0595214864393308,
1.1281280934703326
],
[
1.7010000012731914,
2.0396809909595532,
-1.7574173567399496
],
[
0,
0,
0
]
] | [
[
4.146795733800338,
0,
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],
[
-0.7447957312539542,
4.079361981919107,
-1.757417356319385
],
[
0,
0,
5.7710909
]
] | [
49,
49,
49,
47
] | [
1,
1,
1
] | 0.060978 | 0 | 0.072991 | 139 | 139 | [
"Ag",
"In"
] |
mp-1223124 | mp-1223124 | La3YSb3 | # generated using pymatgen
data_La3YSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28204326
_cell_length_b 8.28204326
_cell_length_c 9.58220949
_cell_angle_alpha 55.04800098
_cell_angle_beta 55.04800098
_cell_angle_gamma 70.80930671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3YSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.50106800
_cell_length_b 9.59636000
_cell_length_c 9.58220949
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.65714392
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.309108135529385,
0.7323465358946545,
-1.7634153708757794
],
[
4.902539285924701,
5.102985617433723,
2.5956737245260753
],
[
0.16045204144165373,
1.6991961173407208,
5.167459474692024
],
[
2.383467021214008,
2.6678018441907994,
-0.3896088653573289
],
... | [
[
7.812375694619221,
0,
-2.74936839412878
],
[
-3.8625220136302634,
6.7804841853812245,
-2.774562752313982
],
[
0,
0,
8.335560559925742
]
] | [
57,
57,
57,
57,
57,
57,
39,
39,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.177501 | 0 | 0.021667 | 5 | 5 | [
"La",
"Sb",
"Y"
] |
mp-1103085 | mp-1103085 | CrSiNi | # generated using pymatgen
data_CrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61893000
_cell_length_b 5.76235400
_cell_length_c 6.90323900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61893000
_cell_length_b 5.76235400
_cell_length_c 6.90323900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9047325,
0.167649927276,
2.201974466503
],
[
0.9047324999999998,
3.048826927276,
1.2496450334970002
],
[
2.7141974999999996,
5.594704072724,
4.7012645334970005
],
[
2.7141975,
2.713527072724,
5.653593966503
],
[
0.9047324999999999,
1.474073... | [
[
3.61893,
0,
2.2159555204191656e-16
],
[
-3.528424190826974e-16,
5.762354,
3.528424190826974e-16
],
[
0,
0,
6.903239
]
] | [
24,
24,
24,
24,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.345434 | 0 | 0.079116 | 62 | 62 | [
"Cr",
"Ni",
"Si"
] |
mp-1229090 | mp-1229090 | Ag2S | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41798620
_cell_length_b 4.41798620
_cell_length_c 4.41798620
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24797600
_cell_length_b 6.24797600
_cell_length_c 6.24797600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
1.275362760923025,
0.9018176567214677,
2.2089931
],
[
3.826088282769076,
2.705452970164407,
6.6269792999999995
],
[
0,
0,
0
]
] | [
[
3.826088282769077,
0,
2.2089931000000003
],
[
1.2753627609230247,
3.607270626885876,
2.2089931000000007
],
[
0,
0,
4.417986199999999
]
] | [
47,
47,
16
] | [
1,
1,
1
] | -0.150605 | 0.0359 | 0.072076 | 225 | 225 | [
"Ag",
"S"
] |
mp-11641 | mp-11641 | Ag2SeO4 | # generated using pymatgen
data_Ag2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58941069
_cell_length_b 7.07717802
_cell_length_c 6.45798591
_cell_angle_alpha 78.63422780
_cell_angle_beta 53.87997827
_cell_angle_gamma 47.48579393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00234200
_cell_length_b 11.43653000
_cell_length_c 12.81864601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.717958242672475,
3.4493489417183922,
1.2726862828156045
],
[
5.435916485036771,
2.26891606073246,
2.545372564727126
],
[
5.4359164852270885,
5.1280485619578835,
6.083961575708113
],
[
5.4359164849250305,
0.5902164404929668,
6.083961574821985
],
[
... | [
[
5.435916484885742,
0,
2.5453725642840617
],
[
2.717958242823505,
5.718265002450851,
1.2726862832586687
],
[
0,
0,
7.077178020845338
]
] | [
47,
47,
47,
47,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.843079 | 0.4385 | 0 | 70 | 70 | [
"Ag",
"O",
"Se"
] |
mp-1541909 | mp-1541909 | CsTeAu | # generated using pymatgen
data_CsTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57099900
_cell_length_b 7.82638100
_cell_length_c 6.27205100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57099900
_cell_length_b 6.27205100
_cell_length_c 7.82638100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7854995,
1.6448579188520003,
5.86978575
],
[
2.7854994999999994,
4.627193081148,
1.9565952500000003
],
[
-1.066935858709997e-16,
1.7424384883100001,
1.95659525
],
[
-2.773587731909481e-16,
4.52961251169,
5.86978575
],
[
0,
0,
0
],
[... | [
[
5.570999,
0,
3.4112530467015526e-16
],
[
-3.840523590619478e-16,
6.272051,
3.840523590619478e-16
],
[
0,
0,
7.826381
]
] | [
55,
55,
52,
52,
79,
79
] | [
1,
1,
1
] | -0.855081 | 1.4179 | 0 | 51 | 51 | [
"Au",
"Cs",
"Te"
] |
mp-561567 | mp-561567 | Cs4CdNi3F12 | # generated using pymatgen
data_Cs4CdNi3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78215611
_cell_length_b 10.78215611
_cell_length_c 10.78215674
_cell_angle_alpha 33.97782139
_cell_angle_beta 33.97782139
_cell_angle_gamma 33.97782520
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs4CdNi3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30080375
_cell_length_b 6.30080375
_cell_length_c 30.44985507
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.260971462946903,
3.8399255905412235,
11.85356823942023
],
[
7.617452225671659,
4.671870796599072,
7.413645860988481
],
[
2.4965628525144643,
1.5311706246386043,
2.6106104986991654
],
[
1.1400820897897073,
0.6992254185807556,
7.050532877130917
],
[
... | [
[
6.0258446063332505,
0,
1.8410109990596992
],
[
2.7316897091281165,
5.371096215179828,
1.8410109990596992
],
[
0,
0,
10.78215674
]
] | [
55,
55,
55,
55,
48,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.637501 | 4.4962 | 0 | 166 | 166 | [
"Cd",
"Cs",
"F",
"Ni"
] |
mp-1219284 | mp-1219284 | ScNb(PbO3)2 | # generated using pymatgen
data_ScNb(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81839845
_cell_length_b 5.81839845
_cell_length_c 5.81839845
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ScNb(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22845800
_cell_length_b 8.22845800
_cell_length_c 8.22845800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.3592539113600015,
2.375351220450092,
5.818398450000001
],
[
5.038880867040001,
3.5630268306751365,
8.727597674999998
],
[
1.6796269556800005,
1.1876756102250456,
2.909199225000001
],
[
1.7144892927720943,
1.2123270051908772,
... | [
[
5.038880867040002,
0,
2.9091992249999996
],
[
1.6796269556799994,
4.750702440900181,
2.909199224999999
],
[
0,
0,
5.818398449999999
]
] | [
21,
41,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.643988 | 2.6603 | 0.044063 | 225 | 225 | [
"Nb",
"O",
"Pb",
"Sc"
] |
mp-1223369 | mp-1223369 | La2CrFeO6 | # generated using pymatgen
data_La2CrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60191000
_cell_length_b 5.60449902
_cell_length_c 7.91237904
_cell_angle_alpha 89.98888070
_cell_angle_beta 90.00016148
_cell_angle_gamma 89.99995911
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2CrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60449902
_cell_length_b 5.60191000
_cell_length_c 9.69708014
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.31812196
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.640972022414084,
2.7584446937139564,
5.935073272252653
],
[
5.441835453006272,
0.043793554517580525,
5.933953034365694
],
[
2.9610260090666336,
2.846127079230663,
1.978512160033346
],
[
0.16007854980443095,
5.560750195932466,
1.9795374441703681
],
... | [
[
5.60190999997775,
0,
-0.000015788186049105777
],
[
0.000004002800930807078,
5.604498914458731,
0.001087656125661336
],
[
0,
0,
7.91237904
]
] | [
57,
57,
57,
57,
24,
24,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.019861 | 2.2546 | 0.004915 | 14 | 14 | [
"Cr",
"Fe",
"La",
"O"
] |
mp-5131 | mp-5131 | K2CoS2 | # generated using pymatgen
data_K2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79604390
_cell_length_b 7.79604390
_cell_length_c 7.79604390
_cell_angle_alpha 135.20692173
_cell_angle_beta 128.15112094
_cell_angle_gamma 70.88934555
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94081200
_cell_length_b 6.81663400
_cell_length_c 12.70249801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5513166786224515,
4.8834093266455705,
-1.6050242606089142
],
[
1.7132625331892999,
1.1230077967217393,
4.157399228561354
],
[
0.21455384383806125,
2.8802331774998327,
0.5206359017536772
],
[
4.05002536797369,
3.1261839458674774,
2.031739066198764
],
... | [
[
5.492690908800922,
0,
-2.2635356920437832
],
[
-1.228111696989171,
6.00641712336731,
-2.980133240003776
],
[
0,
0,
7.7960439
]
] | [
19,
19,
19,
19,
27,
27,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.977335 | 0 | 0.050558 | 72 | 72 | [
"Co",
"K",
"S"
] |
mp-1217042 | mp-1217042 | TiAlVC | # generated using pymatgen
data_TiAlVC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99530592
_cell_length_b 2.99530592
_cell_length_c 13.41370500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999831
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAlVC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99530592
_cell_length_b 2.99530592
_cell_length_c 13.41370500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.626797834396287e-16,
1.729340664492323,
7.88312711886
],
[
1.4976529982565576,
0.8646703322461615,
5.530577881140001
],
[
-4.626797834396287e-16,
1.729340664492323,
3.237437942865001
],
[
1.4976529982565576,
0.8646703322461615,
10.176267057135
],
... | [
[
2.9953059965131157,
0,
8.48501131680165e-16
],
[
-1.4976529982565587,
2.5940109967384846,
1.834095903697559e-16
],
[
0,
0,
13.413705
]
] | [
22,
22,
13,
13,
23,
23,
6,
6
] | [
1,
1,
1
] | -0.597359 | 0 | 0.010726 | 164 | 164 | [
"Al",
"C",
"Ti",
"V"
] |
mp-1221355 | mp-1221355 | Na2GeTeO6 | # generated using pymatgen
data_Na2GeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17084572
_cell_length_b 6.17084572
_cell_length_c 6.17084604
_cell_angle_alpha 49.65910788
_cell_angle_beta 49.65910788
_cell_angle_gamma 49.65910369
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2GeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18252627
_cell_length_b 5.18252627
_cell_length_c 16.19068576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.626371263952443,
3.7142268067235387,
6.352432392514825
],
[
0.9223254418036303,
0.6088695039409205,
4.1774520101145916
],
[
4.338597231349495,
2.8641078564258478,
2.9648133481968073
],
[
2.2095098192823923,
1.4585991957332214,
7.566345458185309
],
... | [
[
4.703458843239274,
0,
2.176248211682786
],
[
1.8482647588209509,
4.325094504325457,
2.1762482116827866
],
[
0,
0,
6.17084604
]
] | [
11,
11,
32,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.949359 | 2.7868 | 0.001057 | 146 | 146 | [
"Ge",
"Na",
"O",
"Te"
] |
mp-1183381 | mp-1183381 | Ba2ZnIn | # generated using pymatgen
data_Ba2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93979737
_cell_length_b 5.93979737
_cell_length_c 5.93979737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2ZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40014200
_cell_length_b 8.40014200
_cell_length_c 8.40014200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7146718052506655,
1.2124560610021244,
2.969898685
],
[
5.144015415751997,
3.637368183006375,
8.909696055000001
],
[
0,
0,
0
],
[
3.429343610501331,
2.4249121220042493,
5.93979737
]
] | [
[
5.144015415751997,
0,
2.969898685000001
],
[
1.7146718052506658,
4.8498242440084995,
2.9698986850000004
],
[
0,
0,
5.93979737
]
] | [
56,
56,
30,
49
] | [
1,
1,
1
] | -0.285959 | 0 | 0.008645 | 225 | 225 | [
"Ba",
"In",
"Zn"
] |
mp-10608 | mp-10608 | Y3SnC | # generated using pymatgen
data_Y3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89988800
_cell_length_b 4.89988800
_cell_length_c 4.89988800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89988800
_cell_length_b 4.89988800
_cell_length_c 4.89988800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.5001580388451315e-16,
2.449944,
2.449944
],
[
2.449944,
0,
2.449944
],
[
2.449944,
2.449944,
3.000316077690263e-16
],
[
0,
0,
0
],
[
2.449944,
2.449944,
2.4499440000000003
]
] | [
[
4.899888,
0,
3.000316077690263e-16
],
[
-3.000316077690263e-16,
4.899888,
3.000316077690263e-16
],
[
0,
0,
4.899888
]
] | [
39,
39,
39,
50,
6
] | [
1,
1,
1
] | -0.658099 | 0 | 0 | 221 | 221 | [
"Y",
"Sn",
"C"
] |
mp-18764 | mp-18764 | Ba2SrWO6 | # generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11553194
_cell_length_b 6.11553194
_cell_length_c 6.21433298
_cell_angle_alpha 60.30952835
_cell_angle_beta 60.30952835
_cell_angle_gamma 60.09459647
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2SrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58735999
_cell_length_b 6.12427400
_cell_length_c 6.21433298
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90465452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.416209921865967,
1.237967399334563,
-1.500155895036785
],
[
-2.6010582783107807,
3.7666508746110785,
4.666998360236309
],
[
2.664896610817522,
0,
1.5977514356846019
],
[
0.9075758217775927,
2.5023091369728214,
-1.5137496843986333
],
[
2.6270767... | [
[
5.329793221635044,
0,
-2.9988389626275875
],
[
-3.5146415780798597,
5.004618273945643,
-0.028660406169678868
],
[
0,
0,
6.194341833996791
]
] | [
56,
56,
38,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.968444 | 3.2937 | 0 | 12 | 12 | [
"Ba",
"O",
"Sr",
"W"
] |
mp-1106352 | mp-1106352 | Na3MoCl6 | # generated using pymatgen
data_Na3MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95269432
_cell_length_b 6.95269432
_cell_length_c 12.32368800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000306
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na3MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95269432
_cell_length_b 6.95269432
_cell_length_c 12.32368800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.308770543593139e-16,
4.014139999132359,
11.819870987184002
],
[
3.476346999212395,
2.0070699995661787,
5.658026987184002
],
[
3.476346999212395,
2.0070699995661787,
0.5038170128160011
],
[
6.308770543593139e-16,
4.014139999132359,
6.6656610128160025
... | [
[
6.952693998424787,
0,
1.969537914575965e-15
],
[
-3.4763469992123928,
6.021209998698538,
4.257297422218992e-16
],
[
0,
0,
12.323688
]
] | [
11,
11,
11,
11,
11,
11,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.79565 | 1.7281 | 0 | 163 | 163 | [
"Cl",
"Mo",
"Na"
] |
mp-1184817 | mp-1184817 | HoZnPd2 | # generated using pymatgen
data_HoZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66918730
_cell_length_b 4.66918730
_cell_length_c 4.66918730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60322800
_cell_length_b 6.60322800
_cell_length_c 6.60322800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.043624033801495,
2.859285411996337,
7.00378095
],
[
1.347878272275891,
0.9530938665402906,
2.3345936500000004
],
[
0,
0,
0
],
[
2.695756544551782,
1.9061877330805803,
4.669187300000001
]
] | [
[
4.043634816827673,
0,
2.3345936500000004
],
[
1.347878272275891,
3.8123754661611606,
2.3345936500000004
],
[
0,
0,
4.6691873
]
] | [
67,
30,
46,
46
] | [
1,
1,
1
] | -0.753026 | 0 | 0.025747 | 225 | 225 | [
"Ho",
"Pd",
"Zn"
] |
mp-643738 | mp-643738 | Eu(MgH3)2 | # generated using pymatgen
data_Eu(MgH3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74196400
_cell_length_b 3.74196400
_cell_length_c 8.02695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(MgH3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74196400
_cell_length_b 3.74196400
_cell_length_c 8.02695000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.8709819999999997,
1.870982,
5.810139191549999
],
[
1.8709819999999997,
1.870982,
2.21681080845
],
[
1.870982,
0,
6.3448544658
],
[
-1.1456460587811565e-16,
1.870982,
6.3448544658
],
[
1.870982,
0,
1.68209553... | [
[
3.741964,
0,
2.291292117562313e-16
],
[
-2.291292117562313e-16,
3.741964,
2.291292117562313e-16
],
[
0,
0,
8.02695
]
] | [
63,
12,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.442902 | 0.1513 | 0 | 123 | 123 | [
"Eu",
"H",
"Mg"
] |
mp-10679 | mp-10679 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49147581
_cell_length_b 4.49147581
_cell_length_c 4.49147581
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_... | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35190601
_cell_length_b 6.35190601
_cell_length_c 6.35190601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_... | [
[
0,
0,
0
]
] | [
[
3.889732151943288,
0,
2.2457379050000004
],
[
1.2965773839810948,
3.6672746421845877,
2.245737905000001
],
[
0,
0,
4.491475809999999
]
] | [
56
] | [
1,
1,
1
] | 0.013 | 0 | 0.013 | 225 | 225 | [
"Ba"
] |
mp-3348 | mp-3348 | LiBIr | # generated using pymatgen
data_LiBIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99546476
_cell_length_b 6.10096055
_cell_length_c 5.55593943
_cell_angle_alpha 73.58868501
_cell_angle_beta 56.78267006
_cell_angle_gamma 49.62864493
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiBIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18929000
_cell_length_b 9.22857200
_cell_length_c 10.51568199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.3314543450128913,
1.7317803944163137,
3.7908581276938618
],
[
2.3333358768102657,
1.7317803944163133,
-0.044484432490520476
],
[
1.003133342852026,
4.04082092030473,
-0.8293467171705764
],
[
2.3333358768102657,
1.7317803944163133,
3.0059958425094795
... | [
[
5.329580443646313,
0,
-1.5697245703687652
],
[
-2.66040506791648,
4.618081051776835,
-1.5697245693601125
],
[
0,
0,
6.10096055
]
] | [
3,
3,
3,
3,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.513829 | 0 | 0 | 70 | 70 | [
"Li",
"B",
"Ir"
] |
mp-1101878 | mp-1101878 | DyRu2 | # generated using pymatgen
data_DyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26089021
_cell_length_b 5.26089021
_cell_length_c 8.96529300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.91882240
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26089021
_cell_length_b 5.26089021
_cell_length_c 8.96529300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0039772344911126745,
3.0398579013634093,
3.8851635133080014
],
[
2.6327612485358767,
1.519644723967927,
5.080129486692
],
[
2.6327612485358767,
1.519644723967927,
8.367810013308002
],
[
0.0039772344911126745,
3.0398579013634093,
0.5974829866920017
],... | [
[
5.26089021,
0,
3.2213661781710735e-16
],
[
-2.623987360028696,
4.5597868520451135,
3.2213661781710735e-16
],
[
0,
0,
8.965293
]
] | [
66,
66,
66,
66,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.326506 | 0 | 0 | 194 | 194 | [
"Dy",
"Ru"
] |
mp-7748 | mp-7748 | NaAlO2 | # generated using pymatgen
data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61809326
_cell_length_b 5.61809326
_cell_length_c 5.61809322
_cell_angle_alpha 29.91242599
_cell_angle_beta 29.91242599
_cell_angle_gamma 29.91242801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89984390
_cell_length_b 2.89984390
_cell_length_c 16.08848850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.0512253245882195,
1.2406455840095176,
3.5574405300612177
],
[
3.1609054055852526,
1.911814994629322,
5.021455072718896
],
[
0.9415452435911861,
0.5694761733897128,
2.0934259874035397
]
] | [
[
2.801606790081929,
0,
0.7483939200612177
],
[
1.3008438590945104,
2.4812911680190353,
0.7483939200612176
],
[
0,
0,
5.61809322
]
] | [
11,
13,
8,
8
] | [
1,
1,
1
] | -2.868915 | 4.8051 | 0.065055 | 166 | 166 | [
"Na",
"Al",
"O"
] |
mp-1187886 | mp-1187886 | Yb2Al2O5 | # generated using pymatgen
data_Yb2Al2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67516900
_cell_length_b 3.67516900
_cell_length_c 7.21893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2Al2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67516900
_cell_length_b 3.67516900
_cell_length_c 7.21893900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.6094695
],
[
1.8375844999999997,
1.8375845,
1.8363609217590002
],
[
1.8375844999999997,
1.8375845,
5.382578078241
],
[
1.8375845,
0,
1.5281050075200002
],
[
1.8375845,
0,
5.69083399248
],
[
1.8... | [
[
3.675169,
0,
2.2503919760877894e-16
],
[
-2.2503919760877894e-16,
3.675169,
2.2503919760877894e-16
],
[
0,
0,
7.218939
]
] | [
70,
70,
13,
13,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.495735 | 2.2844 | 0.02111 | 123 | 123 | [
"Al",
"O",
"Yb"
] |
mp-1079437 | mp-1079437 | FeB4 | # generated using pymatgen
data_FeB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00450700
_cell_length_b 4.52051700
_cell_length_c 5.28987300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00450700
_cell_length_b 4.52051700
_cell_length_c 5.28987300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
1.5022534999999997,
2.2602585,
2.6449365000000005
],
[
0,
0,
0
],
[
1.5022534999999997,
3.3865769541689996,
0.9926182190850004
],
[
1.5022535,
1.1339400458309998,
4.297254780915001
],
[
-6.896711448593303e-17,
1.126318454169,
1.6523182809... | [
[
3.004507,
0,
1.8397299402829084e-16
],
[
-2.7680183372705977e-16,
4.520517,
2.7680183372705977e-16
],
[
0,
0,
5.289873
]
] | [
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.170786 | 0 | 0.006845 | 58 | 58 | [
"B",
"Fe"
] |
mp-13444 | mp-13444 | LiSn | # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.41148033
_cell_length_b 13.41148033
_cell_length_c 13.41148033
_cell_angle_alpha 160.92307359
_cell_angle_beta 160.92307359
_cell_angle_gamma 27.10648742
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44482400
_cell_length_b 4.44482400
_cell_length_c 26.07601000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.8255554844588633,
2.906493884647172,
3.404019758843107
],
[
1.6987712195324802,
4.001900097721061,
10.109759923780762
],
[
0.30726808865011584,
2.5705371807222646,
1.8286197551745613
],
[
1.4340523535764993,
1.4751309676483768,
8.534359920236904
],
... | [
[
4.383372448870449,
0,
-0.7365503253353084
],
[
-0.12376461083508578,
4.381624852295551,
-0.7365503255846796
],
[
0,
0,
13.41148033
]
] | [
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.320161 | 0 | 0.005706 | 141 | 141 | [
"Li",
"Sn"
] |
mp-1217228 | mp-1217228 | Ti4Al11Ni | # generated using pymatgen
data_Ti4Al11Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90073600
_cell_length_b 3.90073600
_cell_length_c 16.35139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti4Al11Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90073600
_cell_length_b 3.90073600
_cell_length_c 16.35139100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9503679999999999,
1.950368,
6.2230941437350005
],
[
0,
0,
14.504534089332
],
[
0,
0,
1.967284905383
],
[
1.9503679999999999,
1.950368,
10.117194261776
],
[
1.950368,
0,
0.14755495238400013
],
[
-1.1942559641797124e-16,
1.950... | [
[
3.900736,
0,
2.388511928359425e-16
],
[
-2.388511928359425e-16,
3.900736,
2.388511928359425e-16
],
[
0,
0,
16.351391
]
] | [
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28
] | [
1,
1,
1
] | -0.395257 | 0 | 0.050838 | 99 | 99 | [
"Al",
"Ni",
"Ti"
] |
mp-1556 | mp-1556 | PuTe | # generated using pymatgen
data_PuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45308556
_cell_length_b 4.45308556
_cell_length_c 4.45308556
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29761399
_cell_length_b 6.29761399
_cell_length_c 6.29761399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
2.5709901467904355,
1.817964567159314,
4.45308556
]
] | [
[
3.856485220185653,
0,
2.2265427800000004
],
[
1.2854950733952177,
3.635929134318628,
2.2265427800000004
],
[
0,
0,
4.45308556
]
] | [
94,
52
] | [
1,
1,
1
] | -1.338254 | 0 | 0 | 225 | 225 | [
"Pu",
"Te"
] |
mp-31152 | mp-31152 | CaGaPt | # generated using pymatgen
data_CaGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47055600
_cell_length_b 7.17434400
_cell_length_c 7.62183200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47055600
_cell_length_b 7.17434400
_cell_length_c 7.62183200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3529169999999997,
7.09406309064,
5.247143534752001
],
[
1.117639,
0.08028090936,
2.374688465248
],
[
3.352917,
3.50689109064,
6.185604465248001
],
[
1.1176389999999998,
3.66745290936,
1.4362275347520004
],
[
3.3529169999999997,
5.9807555630... | [
[
4.470556,
0,
2.7374260479044976e-16
],
[
-4.393018707791009e-16,
7.174344,
4.393018707791009e-16
],
[
0,
0,
7.621832
]
] | [
20,
20,
20,
20,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.919479 | 0 | 0 | 62 | 62 | [
"Ca",
"Ga",
"Pt"
] |
mp-9732 | mp-9732 | BaNaP | # generated using pymatgen
data_BaNaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00619229
_cell_length_b 8.00619229
_cell_length_c 4.69976600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000244
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaNaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00619229
_cell_length_b 8.00619229
_cell_length_c 4.69976600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.349883000000003,
6.933565740247116,
0.7075395327095279
],
[
2.349883000000001,
2.8540359313949604,
1.6477785753238428
],
[
2.349883000000002,
4.079529808852157,
-2.355317517487234
],
[
2.0118483796883767e-15,
5.254831603915705,
3.0338787394434736
],
... | [
[
4.699766,
0,
2.87777669432078e-16
],
[
2.6545632765062373e-15,
6.933565740247116,
-4.0030958497269316
],
[
0,
0,
8.00619229
]
] | [
56,
56,
56,
11,
11,
11,
15,
15,
15
] | [
1,
1,
1
] | -0.770312 | 0.8556 | 0 | 189 | 189 | [
"Ba",
"Na",
"P"
] |
mp-28423 | mp-28423 | Ga2TeSe2 | # generated using pymatgen
data_Ga2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60693134
_cell_length_b 7.60693134
_cell_length_c 7.60693134
_cell_angle_alpha 121.48964446
_cell_angle_beta 121.48964446
_cell_angle_gamma 87.43866145
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ga2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43501600
_cell_length_b 7.43501600
_cell_length_c 10.99557601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.358056656676066,
2.6248276334393954,
2.568337266797988
],
[
-0.6918517723971251,
5.551834199067204,
-1.2351284029645542
],
[
0.2249668647709849,
2.7773829709995197,
0.40162210359195155
],
[
0.43604775360128806,
2.624827633439396,
4.205087773579574
],... | [
[
6.4866934460060515,
0,
-3.6334929622955716
],
[
-2.0352851898009376,
6.159123806375864,
-3.633492961795902
],
[
0,
0,
7.60693134
]
] | [
31,
31,
31,
31,
52,
52,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.787812 | 1.9166 | 0 | 109 | 109 | [
"Ga",
"Se",
"Te"
] |
mp-12854 | mp-12854 | ZnCu2GeTe4 | # generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41406973
_cell_length_b 7.41406973
_cell_length_c 7.41406973
_cell_angle_alpha 131.47415086
_cell_angle_beta 131.47415086
_cell_angle_gamma 71.06082725
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09324600
_cell_length_b 6.09324600
_cell_length_c 12.06724601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.8841223038877826,
1.3597931864805994,
1.203170711757322
],
[
0.542315400701668,
4.079379559441798,
1.2031707122110546
],
[
2.213218852294725,
2.719586372961199,
-2.5038641530158117
],
[
1.1404376314111178,
4.797214382584906,
... | [
[
5.55502575548084,
0,
-2.5038641534695443
],
[
-1.1285880508913895,
5.439172745922398,
-2.503864152562079
],
[
0,
0,
7.41406973
]
] | [
30,
29,
29,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.397866 | 0 | 0.004384 | 121 | 121 | [
"Zn",
"Cu",
"Ge",
"Te"
] |
mp-1207092 | mp-1207092 | GdHSe | # generated using pymatgen
data_GdHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90448818
_cell_length_b 3.90448818
_cell_length_c 3.95870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90448818
_cell_length_b 3.90448818
_cell_length_c 3.95870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9522440020656848,
1.1271286678083223,
8.170612712926347e-16
],
[
-6.519951991829265e-16,
2.2542573356166455,
1.9793520000000004
]
] | [
[
3.904488004131369,
0,
1.10605143314031e-15
],
[
-1.952244002065685,
3.3813860034249665,
2.390809475972837e-16
],
[
0,
0,
3.958704
]
] | [
64,
1,
34
] | [
1,
1,
1
] | -1.656648 | 0.6476 | 0 | 187 | 187 | [
"Gd",
"H",
"Se"
] |
mp-864884 | mp-864884 | DyCdHg2 | # generated using pymatgen
data_DyCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10435778
_cell_length_b 5.10435778
_cell_length_c 5.10435778
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21865200
_cell_length_b 7.21865200
_cell_length_c 7.21865200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.947002338323161,
2.083845337600918,
5.104357779999999
],
[
4.4205035074847405,
3.125768006401378,
7.6565366699999995
],
[
1.47350116916158,
1.041922668800459,
2.5521788899999995
]
] | [
[
4.4205035074847405,
0,
2.5521788900000004
],
[
1.4735011691615802,
4.167690675201838,
2.5521788900000004
],
[
0,
0,
5.104357779999999
]
] | [
66,
48,
80,
80
] | [
1,
1,
1
] | -0.366973 | 0 | 0 | 225 | 225 | [
"Dy",
"Cd",
"Hg"
] |
mp-1227404 | mp-1227404 | Ca2IrRhO6 | # generated using pymatgen
data_Ca2IrRhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18935800
_cell_length_b 5.17557006
_cell_length_c 7.37624139
_cell_angle_alpha 90.28064082
_cell_angle_beta 90.00000000
_cell_angle_gamma 72.05423591
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2IrRhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84754270
_cell_length_b 3.18935800
_cell_length_c 7.37624139
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29499275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.643261203534501e-10,
2.4720648128045597,
1.7699548706436858
],
[
1.5946790004604892,
2.4516412799318883,
5.580936128278259
],
[
0,
0,
3.688120695
],
[
0,
0,
0
],
[
1.5946790007860048,
4.184687350453264,
1.8448354044665527
],
[
1... | [
[
3.189358,
0,
1.952918533017502e-16
],
[
-1.5946789990751864,
4.923706092736448,
-0.0253503910780571
],
[
0,
0,
7.37624139
]
] | [
20,
20,
77,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.106185 | 0 | 0 | 12 | 12 | [
"Ca",
"Ir",
"O",
"Rh"
] |
mp-865518 | mp-865518 | YSnRh2 | # generated using pymatgen
data_YSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71601756
_cell_length_b 4.71601756
_cell_length_c 4.71601756
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66945599
_cell_length_b 6.66945599
_cell_length_c 6.66945599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7227940077690014,
1.9253061066675572,
4.716017559999999
],
[
4.084191011653503,
2.8879591600013366,
7.074026339999999
],
[
1.3613970038845007,
0.9626530533337786,
2.3580087799999996
]
] | [
[
4.084191011653504,
0,
2.3580087799999996
],
[
1.3613970038844998,
3.850612213335116,
2.35800878
],
[
0,
0,
4.716017559999999
]
] | [
39,
50,
45,
45
] | [
1,
1,
1
] | -0.776066 | 0 | 0 | 225 | 225 | [
"Rh",
"Sn",
"Y"
] |
mp-1078402 | mp-1078402 | ScGePd | # generated using pymatgen
data_ScGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75644971
_cell_length_b 6.75644971
_cell_length_c 3.96880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75644971
_cell_length_b 6.75644971
_cell_length_c 3.96880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.968808,
4.408907519891612e-16,
3.897640439355669
],
[
1.2923164164964842e-15,
3.3754557332579345,
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],
[
9.47877622261317e-16,
2.475801524802162,
1.4294045108748108
],
[
1.9844040000000016,
3.900838172040065,
-1.960775084289536e-7
]... | [
[
3.968808,
0,
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],
[
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[
0,
0,
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] | [
21,
21,
21,
32,
32,
32,
46,
46,
46
] | [
1,
1,
1
] | -0.934335 | 0 | 0 | 189 | 189 | [
"Ge",
"Pd",
"Sc"
] |
mp-775176 | mp-775176 | Li4FeTe2WO12 | # generated using pymatgen
data_Li4FeTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20719800
_cell_length_b 5.48864581
_cell_length_c 7.54618865
_cell_angle_alpha 94.23955721
_cell_angle_beta 90.11158966
_cell_angle_gamma 90.07589130
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4FeTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20719800
_cell_length_b 5.48864581
_cell_length_c 7.54618865
_cell_angle_alpha 94.23955721
_cell_angle_beta 90.11158966
_cell_angle_gamma 90.07589130
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.1861802724522255,
3.0361410267898683,
5.037525839558167
],
[
2.5955671742851467,
0.4402433499037457,
1.7582620771601476
],
[
0.04976051654923226,
2.8470109948462636,
1.7048520966424359
],
[
2.583828158929858,
0.5272793999698838,
5.168512578425178
],
... | [
[
5.207188124101845,
0,
0.010141568750114608
],
[
0.00806027165209094,
5.473621160061491,
-0.4057576318180096
],
[
0,
0,
7.54618865
]
] | [
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3,
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3,
26,
52,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.914349 | 0 | 0.07262 | 1 | 1 | [
"Fe",
"Li",
"O",
"Te",
"W"
] |
mp-1114359 | mp-1114359 | Rb2LiMoF6 | # generated using pymatgen
data_Rb2LiMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01147700
_cell_length_b 6.01147743
_cell_length_c 6.01147775
_cell_angle_alpha 59.99999965
_cell_angle_beta 59.99999860
_cell_angle_gamma 59.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2LiMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50151275
_cell_length_b 8.50151275
_cell_length_c 8.50151275
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.206091847719416,
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9.017215947112259
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[
1.7353639492398052,
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],
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3.470727898479611,
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],
[
0,
0,
0
],
[
2.58762536905854,
3.703071056024422,
7.5... | [
[
5.206092065348164,
0,
3.0057388939357805
],
[
1.735363731611057,
4.908351003355352,
3.005738774342378
],
[
0,
0,
6.011476927871521
]
] | [
37,
37,
3,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.990693 | 4.623 | 0 | 225 | 225 | [
"F",
"Li",
"Mo",
"Rb"
] |
mp-554098 | mp-554098 | Ti6O | # generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11679349
_cell_length_b 5.11679349
_cell_length_c 9.48688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999339
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11679349
_cell_length_b 5.11679349
_cell_length_c 9.48688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-0.8508409736987675,
4.415293830242033,
5.871149138820001
],
[
1.7184573565305368,
2.9444967147665047,
1.1277061388200025
],
[
0.8676163828317675,
1.4707971154755288,
3.6157368611800003
],
[
1.7075560269109389,
0.015979170440460794,
1.1277061388200018
... | [
[
5.116794001219416,
0,
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],
[
-2.5583970006097063,
4.431273000682494,
3.1331323847132573e-16
],
[
0,
0,
9.486886
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8
] | [
1,
1,
1
] | -0.916695 | 0 | 0 | 163 | 163 | [
"O",
"Ti"
] |
mp-1184828 | mp-1184828 | HoTmIn2 | # generated using pymatgen
data_HoTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27462344
_cell_length_b 5.27462344
_cell_length_c 5.27462344
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45944401
_cell_length_b 7.45944401
_cell_length_c 7.45944401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0453052629579096,
2.1533560022206206,
5.274623439999999
],
[
0,
0,
0
],
[
4.567957894436864,
3.230034003330931,
7.91193516
],
[
1.522652631478955,
1.0766780011103108,
2.6373117199999987
]
] | [
[
4.567957894436865,
0,
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],
[
1.5226526314789541,
4.306712004441241,
2.6373117199999996
],
[
0,
0,
5.27462344
]
] | [
67,
69,
49,
49
] | [
1,
1,
1
] | -0.429761 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"Tm"
] |
mp-1289220 | mp-1289220 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21265087
_cell_length_b 7.55559737
_cell_length_c 5.40737555
_cell_angle_alpha 92.17751713
_cell_angle_beta 90.05986634
_cell_angle_gamma 89.98448479
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40737555
_cell_length_b 5.21265087
_cell_length_c 7.55559737
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.17751713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
5.099906479259093,
0.2062125494212503,
3.7413426780195578
],
[
5.09735246605458,
5.200556973125371,
0.23944191101340118
],
[
2.453092078527589,
2.544682204273682,
7.6096045920107365
],
[
2.442742605482988,
2.859120814338965,
3.9275485940121335
],
[
... | [
[
5.212650678883278,
0,
-0.0014115415237148166
],
[
-0.00559433924094131,
5.403468003596424,
0.20545699359217973
],
[
0,
0,
7.555597369999999
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.84371 | 2.118 | 0.016632 | 3 | 3 | [
"F",
"O",
"V"
] |
mp-1205384 | mp-1205384 | LaTe2 | # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57998400
_cell_length_b 9.26867300
_cell_length_c 9.26924600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57998400
_cell_length_b 9.26867300
_cell_length_c 9.26924600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.465983618256,
6.95150475,
6.7360352221680015
],
[
0.11400038174399985,
2.31716825,
6.736035222168001
],
[
2.289992,
0,
2.52980896455
],
[
2.2899919999999994,
4.6343365,
2.5298089645500004
],
[
0,
0,
0.011790480912
],
[
-2.837712... | [
[
4.579984,
0,
2.8044313728730457e-16
],
[
-5.675425360896748e-16,
9.268673,
5.675425360896748e-16
],
[
0,
0,
9.269246
]
] | [
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.681586 | 0 | 0.001089 | 28 | 28 | [
"La",
"Te"
] |
mp-1111588 | mp-1111588 | K2TlAsCl6 | # generated using pymatgen
data_K2TlAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78312858
_cell_length_b 7.78312858
_cell_length_c 7.78312858
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2TlAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00700600
_cell_length_b 11.00700600
_cell_length_c 11.00700600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.246795690400235,
1.5887244686227189,
3.891564290000002
],
[
6.740387071200703,
4.766173405868151,
11.67469287
],
[
4.493591380800469,
3.1774489372454346,
7.7831285800000005
],
[
0,
0,
0
],
[
3.27066048651562,
4.9069343937881245,
5.66495... | [
[
6.740387071200704,
0,
3.8915642900000007
],
[
2.246795690400233,
6.354897874490867,
3.8915642900000003
],
[
0,
0,
7.783128579999999
]
] | [
19,
19,
81,
33,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.582807 | 1.9414 | 0.056644 | 225 | 225 | [
"As",
"Cl",
"K",
"Tl"
] |
mp-753037 | mp-753037 | Li2Cr3(CoO4)3 | # generated using pymatgen
data_Li2Cr3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78639700
_cell_length_b 5.94050605
_cell_length_c 6.65628552
_cell_angle_alpha 105.22757301
_cell_angle_beta 102.78554107
_cell_angle_gamma 88.83353845
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li2Cr3(CoO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78639700
_cell_length_b 5.94050605
_cell_length_c 6.65628552
_cell_angle_alpha 105.22757301
_cell_angle_beta 102.78554107
_cell_angle_gamma 88.83353845
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.6933499475129041,
1.8299923156710078,
5.411793698293833
],
[
3.7195051209379244,
3.897324646243763,
4.085330417325924
],
[
0.9114221350559746,
0.9166055339018018,
2.6335860398562967
],
[
2.7064275342254143,
2.8636584809573855,
8.076704817809878
],
... | [
[
5.642924630754371,
0,
1.28054357724938
],
[
-0.2300695623035427,
5.727316961914771,
1.5602950183703772
],
[
0,
0,
6.65628552
]
] | [
3,
3,
24,
24,
24,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.751453 | 0.2305 | 0.062058 | 2 | 2 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-1221608 | mp-1221608 | Mo6Pb(SeS)4 | # generated using pymatgen
data_Mo6Pb(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71133100
_cell_length_b 6.76860066
_cell_length_c 6.81658188
_cell_angle_alpha 88.28018285
_cell_angle_beta 88.67129713
_cell_angle_gamma 88.97472288
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mo6Pb(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71133100
_cell_length_b 6.76860066
_cell_length_c 6.81658188
_cell_angle_alpha 88.28018285
_cell_angle_beta 88.67129713
_cell_angle_gamma 88.97472288
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.8266747775518066,
1.6163485584510817,
3.0450615033737916
],
[
2.903738387084399,
3.799992546615331,
1.8018503258055547
],
[
1.6040227625951209,
2.8250991760060957,
3.968172381708503
],
[
3.0200995948452416,
5.148985808111218,
4.146092029094052
],
[... | [
[
6.709526446837487,
0,
0.15562342609431495
],
[
0.11643488712745768,
6.7645496787995585,
0.20313900330765172
],
[
0,
0,
6.81658188
]
] | [
42,
42,
42,
42,
42,
42,
82,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.819591 | 0 | 0.063568 | 1 | 1 | [
"Mo",
"Pb",
"S",
"Se"
] |
mp-1080419 | mp-1080419 | SmBi2Au | # generated using pymatgen
data_SmBi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67607500
_cell_length_b 4.67607500
_cell_length_c 9.99407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmBi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67607500
_cell_length_b 4.67607500
_cell_length_c 9.99407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3380375,
0,
2.3278806122280002
],
[
-1.43163507033074e-16,
2.3380375,
7.666197387772001
],
[
-1.43163507033074e-16,
2.3380375,
1.933424347646
],
[
2.3380375,
0,
8.060653652354
],
[
0,
0,
4.997039
],
[
2.3380375,
2.3380375,
... | [
[
4.676075,
0,
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],
[
-2.86327014066148e-16,
4.676075,
2.86327014066148e-16
],
[
0,
0,
9.994078
]
] | [
62,
62,
83,
83,
83,
83,
79,
79
] | [
1,
1,
1
] | -0.554766 | 0 | 0.031634 | 129 | 129 | [
"Au",
"Bi",
"Sm"
] |
mp-22859 | mp-22859 | HgI | # generated using pymatgen
data_HgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95197808
_cell_length_b 6.95197808
_cell_length_c 6.95197808
_cell_angle_alpha 136.15979226
_cell_angle_beta 136.15979226
_cell_angle_gamma 63.73339043
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19053200
_cell_length_b 5.19053200
_cell_length_c 11.80833400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg... | [
[
3.579714941992487,
4.215006079430735,
1.9438219114723452
],
[
0.45583106350495833,
0.5367272911393762,
1.132766724878718
],
[
2.6332704439611874,
3.1005963072310383,
-0.40814775481332
],
[
1.4022755615362574,
1.6511370633390725,
3.4847363911643847
]
] | [
[
4.81528416904413,
0,
-1.9376947218288203
],
[
-0.7797381635466852,
4.751733370570112,
-1.9376947218201148
],
[
0,
0,
6.95197808
]
] | [
80,
80,
53,
53
] | [
1,
1,
1
] | -0.446563 | 1.8859 | 0 | 139 | 139 | [
"Hg",
"I"
] |
mp-1072729 | mp-1072729 | TmTe2 | # generated using pymatgen
data_TmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42590700
_cell_length_b 4.42590700
_cell_length_c 8.78349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42590700
_cell_length_b 4.42590700
_cell_length_c 8.78349400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-1.355043210218466e-16,
2.2129535,
6.404502217088
],
[
2.2129535,
0,
2.3789917829119998
],
[
0,
0,
0
],
[
2.2129535,
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],
[
-1.355043210218466e-16,
2.2129535,
3.268127313544
],
[
2.2129535,
0,
... | [
[
4.425907,
0,
2.710086420436932e-16
],
[
-2.710086420436932e-16,
4.425907,
2.710086420436932e-16
],
[
0,
0,
8.783494
]
] | [
69,
69,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.351 | 0 | 0.077875 | 129 | 129 | [
"Te",
"Tm"
] |
mp-1220192 | mp-1220192 | Nd5MgAl4 | # generated using pymatgen
data_Nd5MgAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72707500
_cell_length_b 3.72707500
_cell_length_c 19.08424300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd5MgAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72707500
_cell_length_b 3.72707500
_cell_length_c 19.08424300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8635374999999998,
1.8635375,
2.0731213170900005
],
[
1.8635374999999998,
1.8635375,
5.810026023163001
],
[
1.8635374999999998,
1.8635375,
9.5421215
],
[
1.8635374999999998,
1.8635375,
13.274216976837002
],
[
1.8635374999999998,
1.8635375,
... | [
[
3.727075,
0,
2.2821752344660606e-16
],
[
-2.2821752344660606e-16,
3.727075,
2.2821752344660606e-16
],
[
0,
0,
19.084243
]
] | [
60,
60,
60,
60,
60,
12,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.300338 | 0 | 0.036417 | 123 | 123 | [
"Al",
"Mg",
"Nd"
] |
mp-570470 | mp-570470 | CeSmI4 | # generated using pymatgen
data_CeSmI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85202844
_cell_length_b 8.85202844
_cell_length_c 7.63020116
_cell_angle_alpha 69.29370440
_cell_angle_beta 69.29370440
_cell_angle_gamma 110.27842025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSmI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11936400
_cell_length_b 14.52694401
_cell_length_c 7.63020116
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.21339341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.060239044867588,
3.5229962039802865,
-3.5054843653569816
],
[
0.44544498512129665,
3.451590386467285,
6.573441473404769
],
[
5.952537134053307,
0.9280594154847248,
-0.43729227922410985
],
[
-1.446853104064423,
6.046527174962846,
3.505249387271896
],
... | [
[
7.1373297332945285,
0,
-2.697868421605325
],
[
-2.631645703305645,
6.974586590447572,
-3.086202910346889
],
[
0,
0,
8.85202844
]
] | [
58,
58,
62,
62,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.415554 | 0 | 0.079637 | 15 | 15 | [
"Ce",
"I",
"Sm"
] |
mp-1189066 | mp-1189066 | Y5Si3H | # generated using pymatgen
data_Y5Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47479272
_cell_length_b 8.47479272
_cell_length_c 6.24801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y5Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47479272
_cell_length_b 8.47479272
_cell_length_c 6.24801400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.248014000000001,
2.4464617898243533,
4.237396601248303
],
[
6.248014000000002,
4.8929235796487065,
4.82496604169613e-7
],
[
3.124007000000002,
4.8929235796487065,
4.82496604169613e-7
],
[
3.124007000000001,
2.4464617898243533,
4.237396601248302
],
... | [
[
6.248014,
0,
3.825805173063926e-16
],
[
2.8099341094926957e-15,
7.339385369473058,
-4.237395636255094
],
[
0,
0,
8.47479272
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
1,
1
] | [
1,
1,
1
] | -0.750662 | 0 | 0 | 193 | 193 | [
"H",
"Si",
"Y"
] |
mp-2648 | mp-2648 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85187401
_cell_length_b 11.61157865
_cell_length_c 3.35678766
_cell_angle_alpha 85.85853788
_cell_angle_beta 77.73265828
_cell_angle_gamma 16.40880384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35555200
_cell_length_b 5.81484000
_cell_length_c 22.97945399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.3203389122698,
0.4510106202898776,
0.4848492032694654
],
[
1.8867493813298117,
1.4202397816209076,
10.302341109676496
],
[
1.4335895264680296,
1.4202397816209076,
1.7940867465389478
]
] | [
[
3.3203389131138787,
0,
0.48484920327886466
],
[
1.6601694511156209,
2.907420001352966,
0.24242460157884016
],
[
0,
0,
11.611578652995775
]
] | [
41,
16,
16
] | [
1,
1,
1
] | -1.3424 | 0 | 0.006772 | 42 | 42 | [
"Nb",
"S"
] |
mp-23295 | mp-23295 | RbCl | # generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73671599
_cell_length_b 4.73671599
_cell_length_c 4.73671599
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69872799
_cell_length_b 6.69872799
_cell_length_c 6.69872799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
0,
0,
0
],
[
2.7347442519013043,
1.9337562053303448,
4.7367159899999995
]
] | [
[
4.102116377851957,
0,
2.3683579949999998
],
[
1.3673721259506517,
3.8675124106606895,
2.3683579949999998
],
[
0,
0,
4.73671599
]
] | [
37,
17
] | [
1,
1,
1
] | -2.24487 | 5.0162 | 0 | 225 | 225 | [
"Rb",
"Cl"
] |
mp-1220199 | mp-1220199 | NdIn7Cu5 | # generated using pymatgen
data_NdIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25941574
_cell_length_b 7.25941574
_cell_length_c 7.25941574
_cell_angle_alpha 134.34219881
_cell_angle_beta 98.76768008
_cell_angle_gamma 98.54750822
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63302400
_cell_length_b 9.45159000
_cell_length_c 9.47274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.191280820844176,
0.0012779335018989753,
2.186678862189354
],
[
4.299170692692044,
2.305793482505592,
4.305932016072755
],
[
3.473690454958989,
4.438189453831999,
6.266902463642737
],
[
6.0482310709722436,
2.369235186510878,
7.410365533552678
],
[
... | [
[
5.191775526736111,
0,
2.1855036630870845
],
[
2.601692322884763,
6.690751318844861,
1.0789628040752661
],
[
0,
0,
7.25941574
]
] | [
60,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.096832 | 0 | 0.049184 | 44 | 44 | [
"Cu",
"In",
"Nd"
] |
mp-1218146 | mp-1218146 | SrNdCoO4 | # generated using pymatgen
data_SrNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81465638
_cell_length_b 6.81465638
_cell_length_c 5.41611800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.29949769
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40199000
_cell_length_b 12.51305999
_cell_length_c 5.41611800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0031587632569186,
1.3540295,
0.1417996283841509
],
[
1.9564034761352815,
4.0620885,
4.531773305792629
],
[
0.5603759778666867,
4.0620885,
1.2980435419795204
],
[
4.399186261525514,
1.3540295,
3.3755293921972602
],
[
1.244091309064815,
1.354... | [
[
4.959562239392198,
0,
-2.1410834458232197
],
[
2.073597984449483e-15,
5.416118,
3.3164157862521824e-16
],
[
0,
0,
6.81465638
]
] | [
38,
38,
60,
60,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.689165 | 0.8588 | 0.040107 | 63 | 63 | [
"Co",
"Nd",
"O",
"Sr"
] |
mp-1186676 | mp-1186676 | PmY3 | # generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32284989
_cell_length_b 7.32284989
_cell_length_c 5.78988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999900
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32284989
_cell_length_b 7.32284989
_cell_length_c 5.78988400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.4474710000000015,
4.227849397829334,
-7.378989225801473e-8
],
[
4.3424130000000005,
2.113924698914667,
3.6614249081050536
],
[
4.342413000000001,
5.289052280232689,
-1.8380573832510458
],
[
4.3424130000000005,
2.1054436330226207,
-3.674692303065748e-8
... | [
[
5.789884,
0,
3.5452814540172367e-16
],
[
2.4279917802459805e-15,
6.3417740967439995,
-3.6614250556848376
],
[
0,
0,
7.32284989
]
] | [
61,
61,
39,
39,
39,
39,
39,
39
] | [
1,
1,
1
] | 0.012692 | 0 | 0.012692 | 194 | 194 | [
"Pm",
"Y"
] |
mp-1188046 | mp-1188046 | ZrPaTc2 | # generated using pymatgen
data_ZrPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77045206
_cell_length_b 4.77045206
_cell_length_c 4.77045206
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrPaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74643800
_cell_length_b 6.74643800
_cell_length_c 6.74643800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7542217809972045,
1.9475288982348142,
4.77045206
],
[
1.377110890498602,
0.9737644491174062,
2.3852260299999997
],
[
4.131332671495806,
2.9212933473522202,
7.15567809
]
] | [
[
4.131332671495807,
0,
2.3852260300000006
],
[
1.3771108904986014,
3.8950577964696267,
2.38522603
],
[
0,
0,
4.770452059999999
]
] | [
40,
91,
43,
43
] | [
1,
1,
1
] | -0.316363 | 0 | 0 | 225 | 225 | [
"Pa",
"Tc",
"Zr"
] |
mp-1078965 | mp-1078965 | Cs2Sb2Pd | # generated using pymatgen
data_Cs2Sb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64799237
_cell_length_b 8.64799237
_cell_length_c 6.89233300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.80638376
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2Sb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87824000
_cell_length_b 15.39754600
_cell_length_c 6.89233300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.723083250000001,
2.883892209012349,
5.636393782114097
],
[
5.169249750000001,
4.129617836227818,
-0.5769028119775254
],
[
1.7230832500000022,
5.597040515973327,
2.2910865123125688
],
[
5.1692497500000005,
1.416469529266839,
2.768404457824002
],
[
... | [
[
6.892333,
0,
4.220336773553837e-16
],
[
2.6851705028816234e-15,
7.013510045240166,
-3.5885013998634294
],
[
0,
0,
8.64799237
]
] | [
55,
55,
55,
55,
51,
51,
51,
51,
46,
46
] | [
1,
1,
1
] | -0.568278 | 0.9606 | 0 | 63 | 63 | [
"Cs",
"Pd",
"Sb"
] |
mp-1208205 | mp-1208205 | TiGeRh | # generated using pymatgen
data_TiGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56590189
_cell_length_b 7.56590189
_cell_length_c 7.56590189
_cell_angle_alpha 127.49219521
_cell_angle_beta 123.48707280
_cell_angle_gamma 80.76975897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69355000
_cell_length_b 7.16368400
_cell_length_c 11.52603599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.749565274573449,
0.1640992147891645,
3.2144024166207488
],
[
2.844757629225549,
5.920184452452169,
-2.1310427720567833
],
[
-0.25465870352784165,
4.5710736449290765,
-3.0226493014343916
],
[
0.57052807870279,
1.5132100223122582,
6.216271017457368
],
... | [
[
6.003060883812886,
0,
-2.9608903336256596
],
[
-1.6727525976839779,
6.084283667241335,
-3.391424389035628
],
[
0,
0,
7.565901889999999
]
] | [
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.780029 | 0 | 0 | 46 | 46 | [
"Ge",
"Rh",
"Ti"
] |
mp-1216006 | mp-1216006 | YFe6Co5Re | # generated using pymatgen
data_YFe6Co5Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66951000
_cell_length_b 6.39943016
_cell_length_c 6.39943016
_cell_angle_alpha 97.33781301
_cell_angle_beta 111.39761039
_cell_angle_gamma 68.60238961
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YFe6Co5Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66951000
_cell_length_b 8.40011800
_cell_length_c 8.45248600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.339458312278878,
0.022301576220495112,
1.724508271076463
],
[
4.344585898596921,
0.013876668719618786,
4.901788119302427
],
[
2.1771150596637145,
0.013876668719618786,
4.052469864849067
],
[
3.2520932637894138,
2.9786993329053066,
1.3091120015419682
... | [
[
4.347645498011601,
0,
1.7036144703891967
],
[
2.1603129485266352,
5.958208982232197,
0.8862844132632254
],
[
0,
0,
6.399430160590111
]
] | [
39,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
75
] | [
1,
1,
1
] | -0.028013 | 0 | 0.067221 | 44 | 44 | [
"Co",
"Fe",
"Re",
"Y"
] |
mp-1145 | mp-1145 | TiB2 | # generated using pymatgen
data_TiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03511055
_cell_length_b 3.03511055
_cell_length_c 3.22320800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001202
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03511055
_cell_length_b 3.03511055
_cell_length_c 3.22320800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.5175549992871555,
0.8761609995923418,
1.6116040000000007
],
[
2.3729999460113756e-16,
1.752321999184684,
1.6116040000000005
]
] | [
[
3.035109998574311,
0,
8.597766877781532e-16
],
[
-1.5175549992871555,
2.628482998777025,
1.858469210057931e-16
],
[
0,
0,
3.223208
]
] | [
22,
5,
5
] | [
1,
1,
1
] | -1.055666 | 0 | 0 | 191 | 191 | [
"Ti",
"B"
] |
mp-1105777 | mp-1105777 | U3Sb4Ir3 | # generated using pymatgen
data_U3Sb4Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32412533
_cell_length_b 8.32412533
_cell_length_c 8.32412533
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_U3Sb4Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61187200
_cell_length_b 9.61187200
_cell_length_c 9.61187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.3765492585507335,
0.849577483871318,
3.4683855531671126
],
[
3.4335265238350114,
2.5487324516139527,
-0.6936771113715554
],
[
-5.635458418857488e-16,
1.6991549677426343,
2.0810313324999994
],
[
-1.1102230246251565e-15,
5.097464903227905,
-2.08103133250... | [
[
7.848060625908595,
0,
-2.774708444563553
],
[
-3.924030312954298,
6.79661987097054,
-2.7747084427182234
],
[
0,
0,
8.32412533
]
] | [
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.489287 | 0 | 0.006415 | 220 | 220 | [
"Ir",
"Sb",
"U"
] |
mp-6223 | mp-6223 | DyNi2B2C | # generated using pymatgen
data_DyNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74460959
_cell_length_b 5.74460959
_cell_length_c 5.74460959
_cell_angle_alpha 144.01851953
_cell_angle_beta 144.01851953
_cell_angle_gamma 51.79960012
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_DyNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54859800
_cell_length_b 3.54859800
_cell_length_c 10.33523400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.442339210383641,
0.8390686342899045,
1.7762731527539115
],
[
0.5768287740981837,
2.517205902869714,
1.776273152956109
],
[
1.074011646287704,
1.1939308973783282,
3.3072865639368216
],
[
1.9451563381941206,
2.16234363978129,
... | [
[
3.3750944285263698,
0,
-1.0960316423471868
],
[
-0.3559264440445449,
3.356274537159618,
-1.096031641942792
],
[
0,
0,
5.74460959
]
] | [
66,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.516189 | 0 | 0 | 139 | 139 | [
"Dy",
"Ni",
"B",
"C"
] |
mp-2184 | mp-2184 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26186109
_cell_length_b 8.26186109
_cell_length_c 8.26186109
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.68403600
_cell_length_b 11.68403600
_cell_length_c 11.68403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8875604623165356,
4.3919825976617926,
8.261861089999998
],
[
0.9437873861398532,
0.6673534014018203,
6.6271816475242336
],
[
2.3849986321471235,
4.743714382098028,
4.130930545000001
],
[
0.9437873861398532,
0.6673534014018203,
1.6346794424757642
],
... | [
[
7.154981586478191,
0,
4.130930545
],
[
2.3849938621593973,
6.745781332084814,
4.130930545
],
[
0,
0,
8.261861089999998
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.619704 | 4.0275 | 0.009381 | 227 | 227 | [
"As",
"O"
] |
mp-867171 | mp-867171 | SrLi2Sn | # generated using pymatgen
data_SrLi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08391391
_cell_length_b 5.08391391
_cell_length_c 5.08391391
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrLi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18974000
_cell_length_b 7.18974000
_cell_length_c 7.18974000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.402798596713073,
3.11324874393443,
7.625870864999999
],
[
1.467599532237691,
1.0377495813114759,
2.541956954999999
],
[
2.9351990644753823,
2.075499162622953,
5.083913909999999
]
] | [
[
4.402798596713074,
0,
2.5419569549999994
],
[
1.4675995322376902,
4.150998325245907,
2.541956955
],
[
0,
0,
5.083913909999999
]
] | [
38,
3,
3,
50
] | [
1,
1,
1
] | -0.473908 | 0 | 0 | 225 | 225 | [
"Sr",
"Li",
"Sn"
] |
mp-1205624 | mp-1205624 | GdFe2SiC | # generated using pymatgen
data_GdFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50787969
_cell_length_b 5.50787969
_cell_length_c 6.74527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.94590236
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77249800
_cell_length_b 10.34964799
_cell_length_c 6.74527200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1862060143399893e-16,
4.68653795378713,
5.058954000000001
],
[
1.8862489987662066,
0.4882860426564204,
1.6863180000000013
],
[
-1.0077524506794065e-16,
1.7249654813264996,
6.315004589664
],
[
1.8862489987662054,
3.44985851511705,
0.4302674103360008
]... | [
[
3.7724979975324127,
0,
1.0686617073159499e-15
],
[
-1.8862489987662066,
5.17482399644355,
3.3726036162236085e-16
],
[
0,
0,
6.745272
]
] | [
64,
64,
26,
26,
26,
26,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.472879 | 0 | 0 | 63 | 63 | [
"C",
"Fe",
"Gd",
"Si"
] |
mp-23091 | mp-23091 | Ba2BiSbO6 | # generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10300196
_cell_length_b 6.10300196
_cell_length_c 6.10300272
_cell_angle_alpha 60.47829475
_cell_angle_beta 60.47829475
_cell_angle_gamma 60.47829640
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14707012
_cell_length_b 6.14707012
_cell_length_c 14.89497599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.288598413773341,
3.753228039303395,
9.07245867798882
],
[
1.775072160677097,
1.259738419141324,
3.045092020269531
],
[
0,
0,
0
],
[
3.5318352872252192,
2.5064832292223596,
6.058775349129175
],
[
4.611794625401716,
1.3599977483102184,
7.... | [
[
5.3106436594890205,
0,
3.0072739891291755
],
[
1.7530269149614177,
5.012966458444719,
3.0072739891291755
],
[
0,
0,
6.10300272
]
] | [
56,
56,
83,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.452867 | 1.9838 | 0.000141 | 148 | 148 | [
"Ba",
"Bi",
"O",
"Sb"
] |
mp-1027294 | mp-1027294 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22039982
_cell_length_b 3.22039982
_cell_length_c 36.34893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999626
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22039982
_cell_length_b 3.22039982
_cell_length_c 36.34893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6102000010247288,
0.9296493339698932,
32.935330191928
],
[
1.6102000010247288,
0.9296493339698932,
19.277873649436003
],
[
1.02865863899091e-16,
1.859298667939787,
12.447546025226002
],
[
1.02865863899091e-16,
1.859298667939787,
26.106129384579
],
... | [
[
3.220400002049457,
0,
9.122650738798416e-16
],
[
-1.6102000010247288,
2.78894800190968,
1.9719261657688562e-16
],
[
0,
0,
36.348931
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.12531 | 0.7995 | 0.033457 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1102417 | mp-1102417 | CeGaRh | # generated using pymatgen
data_CeGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64615800
_cell_length_b 6.91441100
_cell_length_c 7.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64615800
_cell_length_b 6.91441100
_cell_length_c 7.42406300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1615395,
1.21679804778,
7.208260336716001
],
[
1.1615394999999997,
2.24040745222,
3.4962288367160004
],
[
3.4846184999999994,
5.69761295222,
0.21580266328400058
],
[
3.4846184999999994,
4.674003547780001,
3.9278341632840004
],
[
1.1615394999999... | [
[
4.646158,
0,
2.844951261516434e-16
],
[
-4.233855649569625e-16,
6.914411,
4.233855649569625e-16
],
[
0,
0,
7.424063
]
] | [
58,
58,
58,
58,
31,
31,
31,
31,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.810629 | 0 | 0 | 62 | 62 | [
"Ce",
"Ga",
"Rh"
] |
mp-1097015 | mp-1097015 | KSnI3 | # generated using pymatgen
data_KSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78961500
_cell_length_b 10.38448100
_cell_length_c 17.34593800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78961500
_cell_length_b 10.38448100
_cell_length_c 17.34593800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5922112499999996,
6.031088490699,
2.9908039758980003
],
[
1.1974037499999999,
4.353392509301,
14.355134024102
],
[
3.59221125,
0.838847990699,
5.682165024102001
],
[
1.1974037499999994,
9.545633009301,
11.663772975898002
],
[
1.1974037499999997... | [
[
4.789615,
0,
2.9327933394490754e-16
],
[
-6.358660708728252e-16,
10.384481,
6.358660708728252e-16
],
[
0,
0,
17.345938
]
] | [
19,
19,
19,
19,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.128295 | 1.9381 | 0 | 62 | 62 | [
"I",
"K",
"Sn"
] |
mp-1210618 | mp-1210618 | Mn3SiNi | # generated using pymatgen
data_Mn3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05351300
_cell_length_b 6.05351300
_cell_length_c 6.05351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05351300
_cell_length_b 6.05351300
_cell_length_c 6.05351300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7462831361529999,
1.232483139774,
2.7525747356909998
],
[
2.2804733638469994,
4.821029860226,
5.779331235691
],
[
5.307229863847,
4.259239639773999,
0.2741817643090006
],
[
2.7525747356909998,
0.746283136153,
1.2324831397740001
],
[
3.773039636... | [
[
6.053513,
0,
3.7067076595234456e-16
],
[
-3.7067076595234456e-16,
6.053513,
3.7067076595234456e-16
],
[
0,
0,
6.053513
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.208189 | 0 | 0.072682 | 198 | 198 | [
"Mn",
"Ni",
"Si"
] |
mp-19750 | mp-19750 | BaGd2PtO5 | # generated using pymatgen
data_BaGd2PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68901900
_cell_length_b 6.68901900
_cell_length_c 5.96272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaGd2PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68901900
_cell_length_b 6.68901900
_cell_length_c 5.96272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
5.962721,
3.3445095,
3.3445095000000005
],
[
2.981360499999999,
5.515116232557,
4.518412267443001
],
[
2.9813604999999996,
4.518412267443,
1.1739027674430005
],
[
2.9813604999999996,
2.1706067325569998,
5.515116232557
],
... | [
[
5.962721,
0,
3.6511135934293525e-16
],
[
-4.095842853892915e-16,
6.689019,
4.095842853892915e-16
],
[
0,
0,
6.689019
]
] | [
56,
56,
64,
64,
64,
64,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.013635 | 2.2799 | 0.016711 | 127 | 127 | [
"Ba",
"Gd",
"O",
"Pt"
] |
mp-569639 | mp-569639 | TlCl | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61863058
_cell_length_b 4.61863058
_cell_length_c 4.61863058
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | # generated using pymatgen
data_TlCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53173001
_cell_length_b 6.53173001
_cell_length_c 6.53173001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl... | [
[
0,
0,
0
],
[
2.666567608650437,
1.8855480385691203,
4.618630579999999
]
] | [
[
3.999851412975656,
0,
2.3093152899999994
],
[
1.333283804325218,
3.7710960771382407,
2.3093152899999994
],
[
0,
0,
4.61863058
]
] | [
81,
17
] | [
1,
1,
1
] | -1.323994 | 2.5976 | 0 | 225 | 225 | [
"Tl",
"Cl"
] |
mp-626173 | mp-626173 | HoHO2 | # generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64651800
_cell_length_b 4.30362800
_cell_length_c 6.01452153
_cell_angle_alpha 69.95927716
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30362800
_cell_length_b 3.64651800
_cell_length_c 6.01452153
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.04072284
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9116294999999999,
1.3632970115582153,
3.6473156615699613
],
[
2.7348885,
2.6797432723070007,
0.8924044494494797
],
[
0.9116294999999998,
3.990460544973549,
-0.879833436895226
],
[
2.7348885,
0.052579738891666866,
5.419553547914668
],
[
0.911629... | [
[
3.646518,
0,
2.232848298366604e-16
],
[
-2.475648171229672e-16,
4.043040283865216,
-1.4748014189805583
],
[
0,
0,
6.01452153
]
] | [
67,
67,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.015647 | 4.3292 | 0 | 11 | 11 | [
"H",
"Ho",
"O"
] |
mp-1207696 | mp-1207696 | TmScO3 | # generated using pymatgen
data_TmScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40953000
_cell_length_b 5.70879100
_cell_length_c 7.94428300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmScO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40953000
_cell_length_b 5.70879100
_cell_length_c 7.94428300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09903226570999986,
2.494273546138,
1.9860707500000003
],
[
5.31049773429,
3.214517453862,
5.958212250000001
],
[
2.80379726571,
0.36012195386199997,
5.958212250000001
],
[
2.6057327342899996,
5.348669046138,
1.9860707500000006
],
[
0,
0,
... | [
[
5.40953,
0,
3.3123817996957907e-16
],
[
-3.4956263125756086e-16,
5.708791,
3.4956263125756086e-16
],
[
0,
0,
7.944283
]
] | [
69,
69,
69,
69,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.981406 | 0.061 | 0.04933 | 62 | 62 | [
"O",
"Sc",
"Tm"
] |
mp-753988 | mp-753988 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11649900
_cell_length_b 5.49680418
_cell_length_c 7.50623825
_cell_angle_alpha 84.21641853
_cell_angle_beta 89.95014829
_cell_angle_gamma 89.98526121
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11649900
_cell_length_b 5.49680418
_cell_length_c 7.50623825
_cell_angle_alpha 84.21641853
_cell_angle_beta 89.95014829
_cell_angle_gamma 89.98526121
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.5529348700638317,
1.0947217068312283,
6.498636296827824
],
[
5.115053863920363,
3.8406780497248705,
6.779557205588622
],
[
2.5616700753603747,
4.34490355925323,
5.303071706682553
],
[
5.114679421948162,
1.6436275028329788,
1.2928625886312006
],
[
... | [
[
5.116497063320635,
0,
0.004451744864082592
],
[
0.0009320481907514415,
5.468823313756604,
0.5539195676845811
],
[
0,
0,
7.50623825
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.439351 | 1.2648 | 0.011217 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-554714 | mp-554714 | Np2O5 | # generated using pymatgen
data_Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71174163
_cell_length_b 5.71174163
_cell_length_c 8.03440539
_cell_angle_alpha 69.48938520
_cell_angle_beta 69.48938520
_cell_angle_gamma 71.49937853
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27103799
_cell_length_b 6.67411600
_cell_length_c 8.03440539
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.57729896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.196801355506028,
0.19152685768423858,
8.027089250482437
],
[
3.268039014958567,
2.608220635203156,
10.035690597982436
],
[
3.268039014958567,
2.608220635203156,
6.018487902982436
],
[
1.339276674411106,
5.024914412722074,
4.009886555482435
],
[
... | [
[
5.34965886428151,
0,
2.001285207982436
],
[
1.1864191656356244,
5.216441270406312,
2.001285207982435
],
[
0,
0,
8.03440539
]
] | [
93,
93,
93,
93,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.44852 | 0 | 0 | 15 | 15 | [
"Np",
"O"
] |
mp-9317 | mp-9317 | KZrCuS3 | # generated using pymatgen
data_KZrCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40059200
_cell_length_b 7.40059200
_cell_length_c 9.83612900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.53575504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KZrCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76394400
_cell_length_b 14.31460001
_cell_length_c 9.83612900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.268888125185598e-16,
3.645456239955373,
7.377096750000001
],
[
1.881972000623288,
3.5118437634910364,
2.459032250000001
],
[
0,
0,
0
],
[
0,
0,
4.9180645
],
[
1.8819720006232885,
0.46619789302448555,
7.377096750000001
],
[
-1.3... | [
[
3.763944001246578,
0,
1.0662385573815632e-15
],
[
-1.8819720006232903,
7.15730000344641,
4.531555652297754e-16
],
[
0,
0,
9.836129
]
] | [
19,
19,
40,
40,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.507549 | 0.5846 | 0 | 63 | 63 | [
"Cu",
"K",
"S",
"Zr"
] |
mp-1217588 | mp-1217588 | TbCo2Ni3 | # generated using pymatgen
data_TbCo2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97805900
_cell_length_b 4.92036870
_cell_length_c 4.76692559
_cell_angle_alpha 61.04656304
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCo2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76692559
_cell_length_b 8.61077775
_cell_length_c 3.97805900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.3202997389927783e-21,
0.00005422460976304995,
-0.000005397767250309226
],
[
1.9890294999999996,
2.0855243738541267,
1.3064231399560677
],
[
1.9890294999999998,
0.00012513371483831645,
2.460188925659539
],
[
1.9890294999999996,
2.0855452294732664,
3.76... | [
[
3.978059,
0,
2.4358586105846604e-16
],
[
-2.554076722365247e-16,
4.171123827937157,
-2.307662365384443
],
[
0,
0,
4.9203687
]
] | [
65,
27,
27,
28,
28,
28
] | [
1,
1,
1
] | -0.233375 | 0 | 0.036813 | 65 | 65 | [
"Co",
"Ni",
"Tb"
] |
mp-1215979 | mp-1215979 | YGaAu | # generated using pymatgen
data_YGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73327728
_cell_length_b 5.73327728
_cell_length_c 7.16034741
_cell_angle_alpha 52.12526055
_cell_angle_beta 52.12526055
_cell_angle_gamma 46.45171152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.53727599
_cell_length_b 4.52191200
_cell_length_c 7.16034741
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.91906251
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4013468731248793,
4.074318095576719,
3.567799279575486
],
[
2.6605846291368977,
1.1726299175598693,
5.320619961199211
],
[
2.1574906933583207,
4.1513852679936685,
6.5110605682753935
],
[
3.9044408089034555,
1.0955627451429202,
2.377358672499302
],
... | [
[
4.165228136034684,
0,
1.7602734684261767
],
[
1.8967033662270927,
5.246948013136588,
1.320045930014946
],
[
0,
0,
5.808099842333573
]
] | [
39,
39,
31,
31,
79,
79
] | [
1,
1,
1
] | -0.805069 | 0 | 0 | 12 | 12 | [
"Au",
"Ga",
"Y"
] |
mp-1212666 | mp-1212666 | Ga5CuSe8 | # generated using pymatgen
data_Ga5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52141400
_cell_length_b 5.52141400
_cell_length_c 11.26954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ga5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52141400
_cell_length_b 5.52141400
_cell_length_c 11.26954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.690445495466846e-16,
2.760707,
2.872641848747
],
[
2.760707,
0,
8.396907151253
],
[
-1.690445495466846e-16,
2.760707,
8.396907151253
],
[
2.760707,
0,
2.872641848747
],
[
0,
0,
0
],
[
2.760707,
2.760707,
5.6347745
],
... | [
[
5.521414,
0,
3.380890990933692e-16
],
[
-3.380890990933692e-16,
5.521414,
3.380890990933692e-16
],
[
0,
0,
11.269549
]
] | [
31,
31,
31,
31,
31,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.821785 | 0.4009 | 0.002281 | 111 | 111 | [
"Cu",
"Ga",
"Se"
] |
mp-1184633 | mp-1184633 | Hf3Sn | # generated using pymatgen
data_Hf3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62198471
_cell_length_b 5.62198471
_cell_length_c 5.62198471
_cell_angle_alpha 134.75799157
_cell_angle_beta 134.75799157
_cell_angle_gamma 65.90645936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32481000
_cell_length_b 4.32481000
_cell_length_c 9.43498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.8207868185560536,
0.9828656687931174,
1.1475245152968974
],
[
0.4781619930701365,
2.948597006379352,
1.1475245150006372
],
[
1.649474405813095,
1.965731337586235,
-1.6634678398512326
],
[
0,
0,
0
]
] | [
[
3.9920992312990125,
0,
-1.6634678395549725
],
[
-0.6931504196728223,
3.9314626751724706,
-1.663467840147493
],
[
0,
0,
5.6219847099999996
]
] | [
72,
72,
72,
50
] | [
1,
1,
1
] | -0.242008 | 0 | 0.011422 | 139 | 139 | [
"Hf",
"Sn"
] |
mp-1189717 | mp-1189717 | EuAl3Pd2 | # generated using pymatgen
data_EuAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34042700
_cell_length_b 9.66922296
_cell_length_c 9.66850221
_cell_angle_alpha 120.00247422
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66850161
_cell_length_b 9.66850161
_cell_length_c 4.34042700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1702134999999996,
5.5823892906671295,
0.0004813189153924615
],
[
2.1702135,
2.791828246518055,
4.834264609285457
],
[
0,
0,
0
],
[
2.1702134999999996,
5.840926485885797,
3.3725967945222313
],
[
2.1702135,
2.532598835027346,
-1.461828369... | [
[
4.340427,
0,
2.6577450162413746e-16
],
[
-5.127341382307473e-16,
8.373583936000694,
-4.83352912662691
],
[
0,
0,
9.66850221
]
] | [
63,
63,
63,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.753923 | 0 | 0 | 191 | 191 | [
"Al",
"Eu",
"Pd"
] |
mp-554675 | mp-554675 | SrTa2Bi2O9 | # generated using pymatgen
data_SrTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.88926011
_cell_length_b 12.88926011
_cell_length_c 12.88926011
_cell_angle_alpha 162.43201052
_cell_angle_beta 162.43201052
_cell_angle_gamma 24.94420584
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_SrTa2Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93663200
_cell_length_b 3.93663200
_cell_length_c 25.17018001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.2217246134274045,
2.2754216628040904,
1.4887729348997512
],
[
1.5758420674731928,
1.6139287271769034,
10.198162806829368
],
[
0.7614500951873787,
0.7798536466950892,
4.927773030230205
],
[
3.0361165857132186,
3.109496743285905,... | [
[
3.890459554006878,
0,
-0.6011621843666031
],
[
-0.09289287310628053,
3.8893503899809954,
-0.6011621839042789
],
[
0,
0,
12.88926011
]
] | [
38,
73,
73,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.814968 | 2.0651 | 0.024446 | 139 | 139 | [
"Bi",
"O",
"Sr",
"Ta"
] |
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