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-1104168 | mp-1104168 | NaEuAsS4 | # generated using pymatgen
data_NaEuAsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07158010
_cell_length_b 6.07158010
_cell_length_c 10.01481300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.36845845
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaEuAsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84574800
_cell_length_b 10.02956001
_cell_length_c 10.01481300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.82202438783523,
2.3016094236915445,
2.5037032500000005
],
[
0.7507800513022517,
4.397909239058894,
7.51110975
],
[
0.14753384795809485,
0.21614870719664417,
10.014813
],
[
0.14753384795809485,
0.21614870719664417,
5.0074065
],
[
3.9614187955950... | [
[
6.071580099999999,
0,
3.717770567615883e-16
],
[
-2.212266299694076,
5.654198681506858,
3.7177705676158836e-16
],
[
0,
0,
10.014813
]
] | [
11,
11,
63,
63,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.227865 | 0 | 0.000339 | 40 | 40 | [
"As",
"Eu",
"Na",
"S"
] |
mp-973286 | mp-973286 | LiLu2Pd | # generated using pymatgen
data_LiLu2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92167533
_cell_length_b 4.92167533
_cell_length_c 4.92167533
_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_LiLu2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96030000
_cell_length_b 6.96030000
_cell_length_c 6.96030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.84153057663944,
2.0092655396906682,
4.9216753299999985
],
[
4.262295864959159,
3.0138983095360032,
7.382512994999999
],
[
1.4207652883197195,
1.004632769845334,
2.460837664999999
],
[
0,
0,
0
]
] | [
[
4.262295864959159,
0,
2.460837665
],
[
1.420765288319719,
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2.460837665
],
[
0,
0,
4.921675329999999
]
] | [
3,
71,
71,
46
] | [
1,
1,
1
] | -0.472336 | 0 | 0.014818 | 225 | 225 | [
"Li",
"Lu",
"Pd"
] |
mp-1186016 | mp-1186016 | Mo3Pt | # generated using pymatgen
data_Mo3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97398400
_cell_length_b 3.97398400
_cell_length_c 3.97398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mo3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97398400
_cell_length_b 3.97398400
_cell_length_c 3.97398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
-1.2166816963656988e-16,
1.986992,
1.9869920000000003
],
[
1.986992,
0,
1.9869920000000003
],
[
1.9869919999999999,
1.986992,
2.4333633927313976e-16
],
[
0,
0,
0
]
] | [
[
3.973984,
0,
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],
[
-2.4333633927313976e-16,
3.973984,
2.4333633927313976e-16
],
[
0,
0,
3.973984
]
] | [
42,
42,
42,
78
] | [
1,
1,
1
] | -0.08548 | 0 | 0.073922 | 221 | 221 | [
"Mo",
"Pt"
] |
mp-570436 | mp-570436 | CaIr2 | # generated using pymatgen
data_CaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36902361
_cell_length_b 5.36902361
_cell_length_c 5.36902361
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59294601
_cell_length_b 7.59294601
_cell_length_c 7.59294601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.649710839778433,
3.2878420653639266,
8.053535414999999
],
[
0,
0,
0
],
[
4.649710839778434,
1.643921032681963,
5.369023609999998
],
[
2.3248554198892175,
1.6439210326819627,
6.711279512499999
],
[
2.3248554198892166,
1.6439210326819635,
... | [
[
4.649710839778435,
0,
2.6845118049999996
],
[
1.5499036132594768,
4.383789420485236,
2.684511805
],
[
0,
0,
5.369023609999999
]
] | [
20,
20,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.473097 | 0 | 0 | 227 | 227 | [
"Ca",
"Ir"
] |
mp-1190297 | mp-1190297 | DyGa3 | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97121356
_cell_length_b 9.97121356
_cell_length_c 9.97121333
_cell_angle_alpha 36.32624080
_cell_angle_beta 36.32624080
_cell_angle_gamma 36.32623546
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21652041
_cell_length_b 6.21652041
_cell_length_c 27.90860982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.435740837769402,
4.601448867101525,
7.248550001160898
],
[
1.106541646114924,
0.6847595841497344,
6.598332734404034
],
[
6.083395013180707,
3.7645786347670356,
11.370673200323981
],
[
2.4588874707036195,
1.521629816484224,
2.476209535240951
],
[
... | [
[
5.906769649384715,
0,
1.9378347027824663
],
[
2.635512834499611,
5.286208451251259,
1.9378347027824658
],
[
0,
0,
9.97121333
]
] | [
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.527873 | 0 | 0.009615 | 166 | 166 | [
"Dy",
"Ga"
] |
mp-1520883 | mp-1520883 | SrSmEuSbO6 | # generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 90.09355652
_cell_angle_beta 89.62853927
_cell_angle_gamma 90.01676868
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrSmEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86793525
_cell_length_b 6.00897588
_cell_length_c 8.39480148
_cell_angle_alpha 89.90644348
_cell_angle_beta 89.62853927
_cell_angle_gamma 89.98323132
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8615943273996662,
3.2886514396066877,
6.312351490626936
],
[
3.007912665002803,
2.720316190563398,
2.130304663619114
],
[
2.933905964882019,
0,
0.019021403151492255
],
[
0.0008475313192156706,
3.0044838150850426,
4.202306673971533
],
[
0.078257... | [
[
5.867811929764038,
0,
0.03804280630298451
],
[
0.0016950626384313412,
6.008967630170086,
0.009811867943066507
],
[
0,
0,
8.39480148
]
] | [
38,
38,
62,
62,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.03904 | 0.0193 | 0.010994 | 2 | 2 | [
"Eu",
"O",
"Sb",
"Sm",
"Sr"
] |
mp-9069 | mp-9069 | K2NaAlAs2 | # generated using pymatgen
data_K2NaAlAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91416716
_cell_length_b 8.91416716
_cell_length_c 8.91416716
_cell_angle_alpha 137.03706971
_cell_angle_beta 135.08862010
_cell_angle_gamma 63.89647492
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2NaAlAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52874000
_cell_length_b 6.80986800
_cell_length_c 15.12781400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.162017444199035,
5.689473425026414,
-0.8792967927057738
],
[
4.433024339325727,
3.5178530778405346,
2.350405704487176
],
[
1.889559472049009,
0.5202303534493646,
4.801480597582327
],
[
0.6185525769223156,
2.6918507006352437,
1.5717781003893776
],
[... | [
[
6.075228129630923,
0,
-2.3908260429524195
],
[
-1.0236512133828788,
6.209703778475779,
-2.6011573121710243
],
[
0,
0,
8.91416716
]
] | [
19,
19,
19,
19,
11,
11,
13,
13,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.568574 | 1.248 | 0 | 72 | 72 | [
"K",
"Na",
"Al",
"As"
] |
mp-643712 | mp-643712 | Rb3MgH5 | # generated using pymatgen
data_Rb3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37659983
_cell_length_b 8.37659983
_cell_length_c 8.37659983
_cell_angle_alpha 122.76020420
_cell_angle_beta 122.76020420
_cell_angle_gamma 85.28217875
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02472799
_cell_length_b 8.02472799
_cell_length_c 12.32384599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6476161746133446,
2.1145180461139694,
-1.9219092682919812
],
[
4.299173978275807,
4.610214083532702,
-5.765727805288824
],
[
4.440051372373836,
1.2478480187093652,
-3.348434891806383
],
[
0.5067387805153152,
5.476884110937305,
-4.3392021817744215
],
... | [
[
7.044240089627145,
0,
-3.8438185375913116
],
[
-2.097449936737994,
6.724732129646671,
-3.8438185359894934
],
[
0,
0,
8.37659983
]
] | [
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37,
37,
37,
37,
37,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.288347 | 3.0699 | 0.007843 | 140 | 140 | [
"H",
"Mg",
"Rb"
] |
mp-9406 | mp-9406 | Li2La2Ti3O10 | # generated using pymatgen
data_Li2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65683590
_cell_length_b 13.65683590
_cell_length_c 13.65683590
_cell_angle_alpha 163.67981075
_cell_angle_beta 163.67981075
_cell_angle_gamma 23.15963146
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Li2La2Ti3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87689000
_cell_length_b 3.87689000
_cell_length_c 26.75773001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.9002299771210328,
2.877619863207878,
6.278133968056899
],
[
2.8585018361046237,
0.9592066210692928,
6.27813396813033
],
[
1.5742959564559942,
1.6070048941951973,
10.979017771437153
],
[
2.1844358567696625,
2.229821590081973,
1.577250164750078
],
[
... | [
[
3.837637765596419,
0,
-0.550283981832955
],
[
-0.0789059523707624,
3.83682648427717,
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],
[
0,
0,
13.6568359
]
] | [
3,
3,
57,
57,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.480497 | 2.0733 | 0.020434 | 139 | 139 | [
"La",
"Li",
"O",
"Ti"
] |
mp-26728 | mp-26728 | VP2O7 | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20155600
_cell_length_b 6.73439758
_cell_length_c 8.20841257
_cell_angle_alpha 69.97316676
_cell_angle_beta 88.44026504
_cell_angle_gamma 88.92804896
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20155600
_cell_length_b 6.73439758
_cell_length_c 8.20841257
_cell_angle_alpha 69.97316676
_cell_angle_beta 88.44026504
_cell_angle_gamma 88.92804896
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.2704260548535002,
1.3152230571880965,
6.51394237633513
],
[
3.992438630746855,
5.01164525172284,
4.142315196488865
],
[
1.270172321376015,
0.6806444926726385,
1.646697285561534
],
[
1.4612992800541469,
2.886329976261787,
3.655442670106809
],
[
... | [
[
5.199628773268402,
0,
0.1415819244654342
],
[
0.06323591233195332,
6.326868308910936,
2.306263078358561
],
[
0,
0,
8.20841257
]
] | [
23,
23,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.627258 | 1.3262 | 0 | 2 | 2 | [
"O",
"P",
"V"
] |
mp-1216665 | mp-1216665 | Tm3Ga2Ge3 | # generated using pymatgen
data_Tm3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73845973
_cell_length_b 7.73845973
_cell_length_c 7.73845973
_cell_angle_alpha 119.67103304
_cell_angle_beta 119.67103304
_cell_angle_gamma 90.57073819
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm3Ga2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77690599
_cell_length_b 7.77690599
_cell_length_c 10.88919199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.3191850397562671,
2.1610555376799327,
5.800988411275667
],
[
2.5712410143140327,
4.194690482236403,
-1.9374713185288641
],
[
2.6369553547067937,
1.030376557445962,
0.714580886638881
],
[
-0.38489938014902825,
5.325369462470373,
3.1489362061079227
],... | [
[
6.723807530039337,
0,
-3.830688095160381
],
[
-4.452671856576142,
6.32862784958088,
-0.07708353907094737
],
[
0,
0,
7.73845973
]
] | [
69,
69,
69,
69,
69,
69,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.683597 | 0 | 0 | 108 | 108 | [
"Ga",
"Ge",
"Tm"
] |
mp-1228036 | mp-1228036 | Ba4GaSn3 | # generated using pymatgen
data_Ba4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72315800
_cell_length_b 5.29094000
_cell_length_c 12.73875400
_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_Ba4GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72315800
_cell_length_b 5.29094000
_cell_length_c 12.73875400
_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,
4.615365222986
],
[
-1.6198831838701742e-16,
2.64547,
10.99571029018
],
[
2.361579,
2.64547,
1.7315151374500002
],
[
2.361579,
0,
8.1164971111
],
[
0,
0,
0.880528153988
],
[
-1.6198831838701742e-16,
2.64547,
7.284911... | [
[
4.723158,
0,
2.8921001632836073e-16
],
[
-3.2397663677403483e-16,
5.29094,
3.2397663677403483e-16
],
[
0,
0,
12.738754
]
] | [
56,
56,
56,
56,
31,
50,
50,
50
] | [
1,
1,
1
] | -0.620763 | 0 | 0.019227 | 25 | 25 | [
"Ba",
"Ga",
"Sn"
] |
mp-1223818 | mp-1223818 | K2NaCl3 | # generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34041109
_cell_length_b 4.34041109
_cell_length_c 10.74172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998607
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2NaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34041109
_cell_length_b 4.34041109
_cell_length_c 10.74172000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.170206001940834,
1.252968667664252,
3.450251205720002
],
[
1.1905367803429705e-15,
2.505937335328504,
7.29146879428
],
[
0,
0,
0
],
[
2.170206001940834,
1.252968667664252,
9.207297523160003
],
[
1.1905367803429705e-15,
2.505937335328504,
... | [
[
4.340412003881666,
0,
1.2295386519904896e-15
],
[
-2.170206001940832,
3.758906002992756,
2.6577352741760874e-16
],
[
0,
0,
10.74172
]
] | [
19,
19,
11,
17,
17,
17
] | [
1,
1,
1
] | -2.192104 | 4.9423 | 0.016588 | 164 | 164 | [
"Cl",
"K",
"Na"
] |
mp-22749 | mp-22749 | Mn5C2 | # generated using pymatgen
data_Mn5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22786172
_cell_length_b 6.22786172
_cell_length_c 4.99743296
_cell_angle_alpha 83.07919710
_cell_angle_beta 83.07919710
_cell_angle_gamma 42.10583508
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn5C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62429201
_cell_length_b 4.47447000
_cell_length_c 4.99743296
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.41850594
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.646304542546153,
3.4365117646639556,
2.8040139621918185
],
[
2.4275069139448484,
3.996891239108336,
1.203564310819453
],
[
3.2976978495193396,
1.5190902378509055,
1.2143066499195156
],
[
1.5164954781206443,
0.958710763406525,
2.8147563012918813
],
... | [
[
4.175794855696868,
0,
-1.6073640274806182
],
[
-0.2317924636313751,
4.955602002514861,
-0.6021770804080483
],
[
0,
0,
6.22786172
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.067543 | 0 | 0.017535 | 15 | 15 | [
"Mn",
"C"
] |
mp-1212912 | mp-1212912 | Dy5Ni2Bi | # generated using pymatgen
data_Dy5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68952315
_cell_length_b 8.68952315
_cell_length_c 8.68952315
_cell_angle_alpha 127.67800532
_cell_angle_beta 127.67800532
_cell_angle_gamma 77.14723029
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66233400
_cell_length_b 7.66233400
_cell_length_c 13.58707200
_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
],
[
2.608964038699262,
3.3370918189799146,
-3.3782844774607756
],
[
3.816287380822155,
6.517794166955155,
-3.648741754361881
],
[
1.401640696576367,
0.15638947100467543,
5.58169594944033
],
[
2.7953962474022096,
1.939123988356487,
... | [
[
6.877394589287332,
0,
-3.3782844775001775
],
[
-1.6594665118888083,
6.674183637959829,
-3.3782844774213734
],
[
0,
0,
8.689523149999998
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | -0.454815 | 0 | 0.001196 | 140 | 140 | [
"Bi",
"Dy",
"Ni"
] |
mp-505534 | mp-505534 | PuB6 | # generated using pymatgen
data_PuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11178800
_cell_length_b 4.11178800
_cell_length_c 4.11178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11178800
_cell_length_b 4.11178800
_cell_length_c 4.11178800
_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
],
[
0.8170369463279998,
2.055894,
2.055894
],
[
2.055894,
2.055894,
3.294751053672
],
[
2.055894,
2.055894,
0.8170369463280002
],
[
2.055894,
0.817036946328,
2.055894
],
[
2.055894,
3.2947510536719995,
2.055894000... | [
[
4.111788,
0,
2.5177440064862485e-16
],
[
-2.5177440064862485e-16,
4.111788,
2.5177440064862485e-16
],
[
0,
0,
4.111788
]
] | [
94,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.386951 | 0 | 0.004729 | 221 | 221 | [
"B",
"Pu"
] |
mp-1549 | mp-1549 | TbPt3 | # generated using pymatgen
data_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_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_TbPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13179400
_cell_length_b 4.13179400
_cell_length_c 4.13179400
_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
],
[
2.065897,
2.065897,
2.5299941484181197e-16
],
[
2.065897,
0,
2.065897
],
[
-1.2649970742090598e-16,
2.065897,
2.065897
]
] | [
[
4.131794,
0,
2.5299941484181197e-16
],
[
-2.5299941484181197e-16,
4.131794,
2.5299941484181197e-16
],
[
0,
0,
4.131794
]
] | [
65,
78,
78,
78
] | [
1,
1,
1
] | -0.987788 | 0 | 0 | 221 | 221 | [
"Tb",
"Pt"
] |
mp-1212284 | mp-1212284 | Ho3Co6Sn5 | # generated using pymatgen
data_Ho3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31946400
_cell_length_b 8.08400706
_cell_length_c 8.08400706
_cell_angle_alpha 72.65797000
_cell_angle_beta 74.50459625
_cell_angle_gamma 74.50459625
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31946400
_cell_length_b 9.57826800
_cell_length_c 12.28835601
_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
],
[
3.339657485144606,
2.4005758924471383,
4.121845849146826
],
[
2.3959527237227887,
5.15389258134086,
7.525795627997606
],
[
2.560718247300159,
2.3025642184682127,
6.931485213095955
],
[
3.1748919615672357,
5.2519042553197846,
... | [
[
4.162459638269622,
0,
1.153992637356204
],
[
1.5731505705977726,
7.554468473787997,
2.4096417797882284
],
[
0,
0,
8.08400706
]
] | [
67,
67,
67,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.340074 | 0 | 0.013482 | 71 | 71 | [
"Co",
"Ho",
"Sn"
] |
mp-1102067 | mp-1102067 | PuSn2 | # generated using pymatgen
data_PuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.79778048
_cell_length_b 14.79778048
_cell_length_c 14.79778048
_cell_angle_alpha 162.00840383
_cell_angle_beta 162.00840383
_cell_angle_gamma 25.55074219
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PuSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62762200
_cell_length_b 4.62762200
_cell_length_c 28.86290799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.741277794176282,
1.4928842064690202,
8.834934964901102
],
[
4.114261968781412,
4.218697953606259,
11.190982641562979
],
[
3.0574992076181493,
0.7917486575610915,
4.515676772666971
],
[
0.341889293279066,
0.35056777445396453,
2.1596290961170657
],
[... | [
[
4.570701370764192,
0,
-0.7235843712719476
],
[
-0.11455010870371468,
4.5692657280602225,
-0.72358437104801
],
[
0,
0,
14.797780479999998
]
] | [
94,
94,
94,
94,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.399066 | 0 | 0 | 141 | 141 | [
"Pu",
"Sn"
] |
mp-1516843 | mp-1516843 | SrTbEuSbO6 | # generated using pymatgen
data_SrTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95222856
_cell_length_b 5.95222856
_cell_length_c 5.95222856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrTbEuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41772236
_cell_length_b 8.41772236
_cell_length_c 8.41772236
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.154781142091267,
3.644980701105272,
8.92834284
],
[
3.436520761394177,
2.4299871340701813,
5.952228559999998
],
[
1.7182603806970889,
1.2149935670350902,
2.976114279999999
],
[
0,
0,
0
],
[
2.5319261917721625,
3.709277042878687,
4.38542... | [
[
5.154781142091268,
0,
2.9761142799999996
],
[
1.7182603806970882,
4.859974268140363,
2.976114279999999
],
[
0,
0,
5.95222856
]
] | [
38,
65,
63,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.013498 | 0.296 | 0.04429 | 216 | 216 | [
"Eu",
"O",
"Sb",
"Sr",
"Tb"
] |
mp-10584 | mp-10584 | Ba2LiOsO6 | # generated using pymatgen
data_Ba2LiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80491675
_cell_length_b 5.80491675
_cell_length_c 5.80491675
_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_Ba2LiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20939200
_cell_length_b 8.20939200
_cell_length_c 8.20939200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6757351241179332,
1.1849236697362704,
2.9024583749999993
],
[
5.0272053723538015,
3.5547710092088156,
8.707375125000002
],
[
3.351470248235868,
2.369847339472544,
5.80491675
],
[
0,
0,
0
],
[
2.457241011012318,
3.6344784546246354,
7.353... | [
[
5.0272053723538015,
0,
2.9024583750000006
],
[
1.6757351241179341,
4.739694678945088,
2.9024583750000006
],
[
0,
0,
5.80491675
]
] | [
56,
56,
3,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.442013 | 0 | 0 | 225 | 225 | [
"Ba",
"Li",
"Os",
"O"
] |
mp-867932 | mp-867932 | Sm2MgGe2 | # generated using pymatgen
data_Sm2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38501800
_cell_length_b 7.38501800
_cell_length_c 4.36093600
_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_Sm2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38501800
_cell_length_b 7.38501800
_cell_length_c 4.36093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1804679999999994,
5.007773320781999,
1.3152643207820007
],
[
2.180468,
2.3772446792179998,
6.069753679218
],
[
2.1804680000000003,
1.3152643207820003,
2.377244679218
],
[
2.180468,
6.069753679218,
5.007773320782
],
[
-2.261009663836397e-16,
... | [
[
4.360936,
0,
2.670303156843231e-16
],
[
-4.522019327672794e-16,
7.385018,
4.522019327672794e-16
],
[
0,
0,
7.385018
]
] | [
62,
62,
62,
62,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.776186 | 0 | 0 | 127 | 127 | [
"Sm",
"Mg",
"Ge"
] |
mp-21389 | mp-21389 | Eu3AuO6 | # generated using pymatgen
data_Eu3AuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75942255
_cell_length_b 5.67910267
_cell_length_c 7.21299779
_cell_angle_alpha 90.54084629
_cell_angle_beta 102.54435195
_cell_angle_gamma 91.00768630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3AuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75942255
_cell_length_b 5.67910267
_cell_length_c 7.21299779
_cell_angle_alpha 90.54084629
_cell_angle_beta 102.54435195
_cell_angle_gamma 91.00768630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1919438981764765,
2.9795435854336505,
5.016763581500097
],
[
1.3634880757361658,
2.6981567564880127,
1.3260979775046542
],
[
0,
0,
3.606498895
],
[
0,
0,
0
],
[
0.5496892750544321,
1.7173567332224133,
6.254355417999315
],
[
3.18... | [
[
3.6696782593293578,
0,
-0.8165288619846556
],
[
-0.1142462854167154,
5.677700341921663,
-0.05360736901059318
],
[
0,
0,
7.21299779
]
] | [
63,
63,
63,
79,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.53935 | 0 | 0 | 2 | 2 | [
"Au",
"Eu",
"O"
] |
mp-1179919 | mp-1179919 | Pr(As3Ru)4 | # generated using pymatgen
data_Pr(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45378019
_cell_length_b 7.45378019
_cell_length_c 7.45378019
_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_Pr(As3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60688400
_cell_length_b 8.60688400
_cell_length_c 8.60688400
_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
],
[
1.9274757335787693,
0.9128918200069353,
2.4809981897195486
],
[
1.5862699456514395,
5.173094219946234,
0.003595206396321672
],
[
4.045895434858266,
0.9128979059929756,
3.9789471252708273
],
[
-0.5321497556280571,
5.17308813396019... | [
[
7.027491358460419,
0,
-2.484593397768258
],
[
-3.51374567923021,
6.08598603995317,
-2.484593396115871
],
[
0,
0,
7.45378019
]
] | [
59,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.461624 | 0 | 0 | 204 | 204 | [
"As",
"Pr",
"Ru"
] |
mp-10018 | mp-10018 | Ac | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00381961
_cell_length_b 4.00381961
_cell_length_c 4.00381961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_... | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66225599
_cell_length_b 5.66225599
_cell_length_c 5.66225599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_... | [
[
0,
0,
0
]
] | [
[
3.4674094944303033,
0,
2.0019098050000004
],
[
1.1558031648101013,
3.2691050222163813,
2.0019098050000004
],
[
0,
0,
4.00381961
]
] | [
89
] | [
1,
1,
1
] | 0.020409 | 0 | 0.020409 | 225 | 225 | [
"Ac"
] |
mp-1211359 | mp-1211359 | LaMn3Cr4O12 | # generated using pymatgen
data_LaMn3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52457131
_cell_length_b 6.52457131
_cell_length_c 6.52457131
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_LaMn3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53392600
_cell_length_b 7.53392600
_cell_length_c 7.53392600
_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
],
[
-1.537856206177036,
2.6636450832432566,
2.1748571035743995
],
[
1.5378562061770353,
2.6636450832432566,
4.349714206425601
],
[
-8.881784197001252e-16,
5.327290166486513,
0
],
[
-8.881784197001252e-16,
5.327290166486513,
-3.26... | [
[
6.151424824708143,
0,
-2.1748571042975975
],
[
-3.0757124123540724,
5.327290166486513,
-2.1748571028512016
],
[
0,
0,
6.524571310000001
]
] | [
57,
25,
25,
25,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.457178 | 1.6187 | 0.041672 | 204 | 204 | [
"Cr",
"La",
"Mn",
"O"
] |
mp-1209679 | mp-1209679 | PrBiRh | # generated using pymatgen
data_PrBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781900
_cell_length_b 7.55835800
_cell_length_c 7.99099900
_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_PrBiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781900
_cell_length_b 7.55835800
_cell_length_c 7.99099900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6658642500000003,
0.116421388274,
2.3732148290140005
],
[
1.2219547499999996,
7.441936611726001,
5.617784170986001
],
[
1.2219547499999999,
3.662757611726,
6.368714329014001
],
[
3.66586425,
3.8956003882739996,
1.6222846709860006
],
[
3.6658642... | [
[
4.887819,
0,
2.9929259465808087e-16
],
[
-4.628159465754896e-16,
7.558358,
4.628159465754896e-16
],
[
0,
0,
7.990999
]
] | [
59,
59,
59,
59,
83,
83,
83,
83,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.711824 | 0 | 0 | 62 | 62 | [
"Bi",
"Pr",
"Rh"
] |
mp-640444 | mp-640444 | Tb5NiPb3 | # generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21050944
_cell_length_b 9.21050944
_cell_length_c 6.72054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6801355000000022,
6.070973058097627,
5.70543122881484
],
[
1.6801355000000031,
7.976535477540028,
2.4049003013467143
],
[
5.040406500000002,
6.070973058097627,
3.5050773656366
],
[
1.6801355000000007,
1.9055624194424037,
1.1001767988883517
],
[
... | [
[
6.720542,
0,
4.1151451244176755e-16
],
[
3.0538714055190084e-15,
7.976535477540029,
-4.605255275475046
],
[
0,
0,
9.21050944
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.529998 | 0 | 0 | 193 | 193 | [
"Ni",
"Pb",
"Tb"
] |
mp-1020059 | mp-1020059 | LiGe2N3 | # generated using pymatgen
data_LiGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56329956
_cell_length_b 5.56329956
_cell_length_c 5.10168200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.84624130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57622400
_cell_length_b 9.62844400
_cell_length_c 5.10168200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.610423544078,
3.1775589438197605,
1.8402537777973236
],
[
0.05958254407799931,
1.6478472693654809,
0.9543354557059757
],
[
2.58831285429,
0.015856284816526702,
1.826412568297052
],
[
2.58831285429,
1.592055922728633,
-0.8952051330875492
],
[
0.... | [
[
5.101682,
0,
3.123879265783834e-16
],
[
-2.954709136781528e-16,
4.825406213185241,
-2.768710326496701
],
[
0,
0,
5.56329956
]
] | [
3,
3,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.50937 | 2.758 | 0 | 36 | 36 | [
"Li",
"Ge",
"N"
] |
mp-1189429 | mp-1189429 | LaGaPd2 | # generated using pymatgen
data_LaGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92002500
_cell_length_b 7.11245600
_cell_length_c 7.67602500
_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_LaGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92002500
_cell_length_b 7.11245600
_cell_length_c 7.67602500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.061311264824999,
5.3343419999999995,
0.25503593062500046
],
[
0.8987012351749997,
5.3343419999999995,
4.093048430625
],
[
3.8587137351750003,
1.778114,
7.4209890693750005
],
[
5.0213237648249995,
1.778114,
3.5829765693750004
],
[
3.860122701124... | [
[
5.920025,
0,
3.6249698335611546e-16
],
[
-4.3551232372381936e-16,
7.112456,
4.3551232372381936e-16
],
[
0,
0,
7.676025
]
] | [
57,
57,
57,
57,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.875173 | 0 | 0 | 62 | 62 | [
"Ga",
"La",
"Pd"
] |
mp-756309 | mp-756309 | Ce4DyO9 | # generated using pymatgen
data_Ce4DyO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31118519
_cell_length_b 10.31118519
_cell_length_c 10.31118519
_cell_angle_alpha 158.60610570
_cell_angle_beta 148.89460455
_cell_angle_gamma 38.06487618
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce4DyO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82780600
_cell_length_b 5.52936400
_cell_length_c 19.49503001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7874097274422525,
4.296487825446606,
4.445073575807166
],
[
2.104733806964553,
3.295218238883734,
0.8310578693016605
],
[
1.368799980383781,
2.1706684150059745,
7.246285506824658
],
[
0.6902071959992322,
1.0918399995304355,
3.6538855002503063
],
[
... | [
[
3.7612890228315448,
0,
-0.7104953757625746
],
[
-0.28005048649865916,
5.319535590717878,
-1.4825582943178344
],
[
0,
0,
10.31118519
]
] | [
58,
58,
58,
58,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.91908 | 0 | 0.031046 | 44 | 44 | [
"Ce",
"Dy",
"O"
] |
mp-10867 | mp-10867 | PrPPd | # generated using pymatgen
data_PrPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25794292
_cell_length_b 4.25794292
_cell_length_c 7.93779100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001427
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25794292
_cell_length_b 4.25794292
_cell_length_c 7.93779100
_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,
3.9688955
],
[
0,
0,
0
],
[
7.592402263630604e-16,
2.458324667802176,
5.9533432500000005
],
[
2.128971000800054,
1.229162333901088,
1.98444775
],
[
2.128971000800054,
1.229162333901088,
5.9533432500000005
],
[
7.592402263630... | [
[
4.257942001600108,
0,
1.2061768016997255e-15
],
[
-2.1289710008000546,
3.687487001703265,
2.607238083965067e-16
],
[
0,
0,
7.937791
]
] | [
59,
59,
15,
15,
46,
46
] | [
1,
1,
1
] | -1.233409 | 0 | 0 | 194 | 194 | [
"P",
"Pd",
"Pr"
] |
mp-4195 | mp-4195 | Tm(NiGe)2 | # generated using pymatgen
data_Tm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65942877
_cell_length_b 5.65942877
_cell_length_c 5.65942877
_cell_angle_alpha 138.22454036
_cell_angle_beta 138.22454036
_cell_angle_gamma 60.55927815
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03560200
_cell_length_b 4.03560200
_cell_length_c 9.77468000
_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
],
[
2.690517123562338,
0.9325472469401453,
1.390869215957683
],
[
0.5307800396482567,
2.7976417408204353,
1.390869216135603
],
[
2.0204716706004384,
2.339660327470155,
-0.3649345540014422
],
[
1.2008254926101558,
1.3905286602904263,
... | [
[
3.7703856655193784,
0,
-1.4388451691312776
],
[
-0.5490885023087839,
3.7301889877605805,
-1.4388451687754367
],
[
0,
0,
5.65942877
]
] | [
69,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.665822 | 0 | 0 | 139 | 139 | [
"Tm",
"Ni",
"Ge"
] |
mp-755891 | mp-755891 | CsLiH4SO5 | # generated using pymatgen
data_CsLiH4SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71011758
_cell_length_b 6.71011758
_cell_length_c 4.81221916
_cell_angle_alpha 72.86934946
_cell_angle_beta 72.86934946
_cell_angle_gamma 50.64821933
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsLiH4SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13058600
_cell_length_b 5.74034800
_cell_length_c 4.81221916
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.01807972
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.841627134838008,
5.131316841909495,
2.833402589158886
],
[
1.4593470975232847,
1.6585351840757505,
3.017550357475776
],
[
3.245498386737044,
1.9007978041243272,
1.161731688507432
],
[
3.449839413643483,
0.5148061426433248,
1.8246904510430364
],
[
... | [
[
4.598727849674531,
0,
-1.4174467921227116
],
[
-0.7568074062104239,
5.133226402131089,
-2.4553664484067053
],
[
0,
0,
6.71011758
]
] | [
55,
3,
1,
1,
1,
1,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.734567 | 4.6222 | 0.035831 | 8 | 8 | [
"Cs",
"H",
"Li",
"O",
"S"
] |
mp-1186667 | mp-1186667 | PmYCu2 | # generated using pymatgen
data_PmYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98877128
_cell_length_b 4.98877128
_cell_length_c 4.98877128
_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_PmYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05518800
_cell_length_b 7.05518800
_cell_length_c 7.05518800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8802684414334734,
2.0366573465752182,
4.98877128
],
[
0,
0,
0
],
[
1.440134220716737,
1.018328673287609,
2.49438564
],
[
4.32040266215021,
3.0549860198628265,
7.483156920000001
]
] | [
[
4.320402662150211,
0,
2.4943856400000004
],
[
1.4401342207167371,
4.073314693150436,
2.4943856400000004
],
[
0,
0,
4.98877128
]
] | [
61,
39,
29,
29
] | [
1,
1,
1
] | -0.197255 | 0 | 0 | 225 | 225 | [
"Cu",
"Pm",
"Y"
] |
mp-1225153 | mp-1225153 | EuCu4Pd | # generated using pymatgen
data_EuCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21980700
_cell_length_b 5.16020813
_cell_length_c 5.15923905
_cell_angle_alpha 59.96824442
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuCu4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15824296
_cell_length_b 5.15824296
_cell_length_c 4.21980700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.219807,
4.467302157032919,
2.5824282039357054
],
[
4.219807,
2.9778887171766075,
0.0009728180149745931
],
[
2.1099035,
2.251724109656702,
-1.2571245863626919
],
[
2.1099035,
2.251478400421078,
1.2602872509386776
],
[
2.1099034999999997,
4.4... | [
[
4.219807,
0,
2.5838865677847975e-16
],
[
-2.735518444789004e-16,
4.467440647692998,
-2.576658556722303
],
[
0,
0,
5.15923905
]
] | [
63,
29,
29,
29,
29,
46
] | [
1,
1,
1
] | -0.24501 | 0 | 0 | 187 | 187 | [
"Cu",
"Eu",
"Pd"
] |
mp-1183266 | mp-1183266 | AcPr3 | # generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56386727
_cell_length_b 7.56386727
_cell_length_c 6.24126500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56386727
_cell_length_b 7.56386727
_cell_length_c 6.24126500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5603162500000018,
4.3670010838795275,
-4.839877593675003e-7
],
[
4.6809487500000015,
2.183500541939764,
3.7819333930061196
],
[
4.680948750000002,
5.480110357150664,
-1.9279547358021831
],
[
4.6809487500000015,
2.1407890878388796,
0.0000035446733968541... | [
[
6.241265,
0,
3.8216726024402027e-16
],
[
2.5079045486881834e-15,
6.550501625819292,
-3.7819343609816394
],
[
0,
0,
7.563867269999999
]
] | [
89,
89,
59,
59,
59,
59,
59,
59
] | [
1,
1,
1
] | 0.045258 | 0 | 0.045258 | 194 | 194 | [
"Ac",
"Pr"
] |
mp-1078827 | mp-1078827 | YSnRh | # generated using pymatgen
data_YSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54143810
_cell_length_b 7.54143810
_cell_length_c 3.91518300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54143810
_cell_length_b 7.54143810
_cell_length_c 3.91518300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9575915000000015,
3.8740127725578137,
2.2366623928082947
],
[
1.9575915000000024,
6.531076920386221,
-0.7026055262740096
],
[
1.957591500000001,
2.6570641478284083,
6.007381424966895
],
[
3.9151830000000003,
1.6951279525324037,
0.9786826128412741
],
... | [
[
3.915183,
0,
2.397358164513066e-16
],
[
2.5004676667674904e-15,
6.531076920386221,
-3.770718954249409
],
[
0,
0,
7.5414381
]
] | [
39,
39,
39,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.894858 | 0 | 0 | 189 | 189 | [
"Rh",
"Sn",
"Y"
] |
mp-862842 | mp-862842 | LiPm2Pt | # generated using pymatgen
data_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11990140
_cell_length_b 5.11990140
_cell_length_c 5.11990140
_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_LiPm2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24063400
_cell_length_b 7.24063400
_cell_length_c 7.24063400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9559764515143407,
2.0901909938935384,
5.119901399999999
],
[
4.433964677271512,
3.135286490840308,
7.679852100000001
],
[
1.4779882257571701,
1.0450954969467685,
2.5599506999999995
],
[
0,
0,
0
]
] | [
[
4.433964677271512,
0,
2.5599507000000004
],
[
1.47798822575717,
4.180381987787078,
2.5599507000000004
],
[
0,
0,
5.1199014
]
] | [
3,
61,
61,
78
] | [
1,
1,
1
] | -0.54573 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Pt"
] |
mp-1273854 | mp-1273854 | SrCoO3 | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87545268
_cell_length_b 3.89716860
_cell_length_c 15.37347411
_cell_angle_alpha 89.95853369
_cell_angle_beta 90.04075786
_cell_angle_gamma 89.56967037
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88631064
_cell_length_b 3.88631064
_cell_length_c 7.68673706
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9548370508173563,
1.9468141170428153,
1.8794975106715488
],
[
1.9508951318569283,
1.9493160280507853,
5.800860300562873
],
[
1.9522542214463223,
1.9501889689632235,
9.573525890280656
],
[
1.9519271196867731,
1.9479169843562971,
13.489409671368877
],
... | [
[
3.875451699449634,
0,
-0.002756837341052052
],
[
0.029272081634823612,
3.897057644813066,
0.002820472791471848
],
[
0,
0,
15.37347411
]
] | [
38,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.970111 | 0 | 0.035315 | 123 | 123 | [
"Co",
"O",
"Sr"
] |
mp-4431 | mp-4431 | Ag3AsS3 | # generated using pymatgen
data_Ag3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98793500
_cell_length_b 6.98793500
_cell_length_c 6.98793579
_cell_angle_alpha 100.75071545
_cell_angle_beta 100.75071545
_cell_angle_gamma 100.75070959
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ag3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76476052
_cell_length_b 10.76476052
_cell_length_c 9.58336759
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.967882979912426,
0.5459008403759311,
2.614814129515291
],
[
-0.27022752356772956,
3.5276435329667932,
4.39292988232525
],
[
2.4555356013603458,
4.960685862423409,
-1.084925608481267
],
[
1.6199190184235983,
0.18647084757188856,
3.712545852691488
],
... | [
[
6.865283243770784,
0,
-1.3035035661727552
],
[
-1.5742853498282765,
6.6823453707898075,
-1.3035035661727554
],
[
0,
0,
6.98793579
]
] | [
47,
47,
47,
47,
47,
47,
33,
33,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.313463 | 1.4941 | 0.001901 | 161 | 161 | [
"Ag",
"As",
"S"
] |
mp-1213040 | mp-1213040 | ErMn4(CuO4)3 | # generated using pymatgen
data_ErMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40557942
_cell_length_b 6.40557942
_cell_length_c 6.40557942
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_ErMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39652601
_cell_length_b 7.39652601
_cell_length_c 7.39652601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-8.881784197001252e-16,
5.230133695146077,
3.2027897100000002
],
[
1.138055074828412e-16,
1.9711692109774334e-16,
3.2027897100000002
],
[
4.529428646189582,
2.6150668475730385,
-3.202789710710009
],
[
1.5098095487298604,
2.615066... | [
[
6.039238194919443,
0,
-2.1351931409466784
],
[
-3.0196190974597226,
5.230133695146077,
-2.135193139526661
],
[
0,
0,
6.4055794200000005
]
] | [
68,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.84296 | 0 | 0.045819 | 204 | 204 | [
"Cu",
"Er",
"Mn",
"O"
] |
mp-1112102 | mp-1112102 | K2CeAgBr6 | # generated using pymatgen
data_K2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11884026
_cell_length_b 8.11884026
_cell_length_c 8.11884026
_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_K2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.48177401
_cell_length_b 11.48177401
_cell_length_c 11.48177401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.343707304809286,
1.657251328347094,
4.059420130000004
],
[
7.031121914427857,
4.9717539850412775,
12.17826039
],
[
4.687414609618571,
3.314502656694185,
8.11884026
],
[
0,
0,
0
],
[
3.5082579652521404,
4.982081975319537,
6.0764810418749... | [
[
7.031121914427858,
0,
4.0594201299999995
],
[
2.343707304809284,
6.62900531338837,
4.05942013
],
[
0,
0,
8.118840259999999
]
] | [
19,
19,
58,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.801376 | 0.2827 | 0.071925 | 225 | 225 | [
"Ag",
"Br",
"Ce",
"K"
] |
mp-645159 | mp-645159 | FeBiO3 | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48223400
_cell_length_b 5.72990500
_cell_length_c 7.86436800
_cell_angle_alpha 89.99999271
_cell_angle_beta 89.99989675
_cell_angle_gamma 90.00002045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48223400
_cell_length_b 5.72990500
_cell_length_c 7.86436800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7412286897608706,
5.729813321519588,
7.864254245284251
],
[
0.000006504825744346586,
2.865044178479794,
3.932199364213409
],
[
2.741053258301503,
5.72989354018959,
3.9321331599019085
],
[
0.00006132711052521225,
2.864889471044794,
0.0000546861718854821... | [
[
5.482233999991099,
0,
0.00000987927322693647
],
[
0.0000020451180434009935,
5.729904999999588,
-7.290416116357542e-7
],
[
0,
0,
7.864368
]
] | [
26,
26,
26,
26,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.662806 | 1.5692 | 0.011606 | 62 | 62 | [
"Fe",
"Bi",
"O"
] |
mp-12433 | mp-12433 | NaSnN | # generated using pymatgen
data_NaSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36694757
_cell_length_b 3.36694757
_cell_length_c 11.02375600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36694757
_cell_length_b 3.36694757
_cell_length_c 11.02375600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6834740020517929,
0.9719540011717874,
8.328789394436
],
[
5.026582849858218e-16,
1.9439080023435755,
2.816911394436
],
[
0,
0,
5.502860567592
],
[
0,
0,
11.014738567592001
],
[
1.6834740020517929,
0.9719540011717874,
4.416634770132002
... | [
[
3.366948004103586,
0,
9.537787441803549e-16
],
[
-1.6834740020517927,
2.9158620035153624,
2.0616607822487294e-16
],
[
0,
0,
11.023756
]
] | [
11,
11,
50,
50,
7,
7
] | [
1,
1,
1
] | -0.201618 | 0.9333 | 0.064249 | 186 | 186 | [
"N",
"Na",
"Sn"
] |
mp-570164 | mp-570164 | YbTl3 | # generated using pymatgen
data_YbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85953600
_cell_length_b 4.85953600
_cell_length_c 4.85953600
_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_YbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85953600
_cell_length_b 4.85953600
_cell_length_c 4.85953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
-1.4878038019353332e-16,
2.429768,
2.429768
],
[
2.429768,
0,
2.429768
],
[
2.429768,
2.429768,
2.9756076038706664e-16
]
] | [
[
4.859536,
0,
2.9756076038706664e-16
],
[
-2.9756076038706664e-16,
4.859536,
2.9756076038706664e-16
],
[
0,
0,
4.859536
]
] | [
70,
81,
81,
81
] | [
1,
1,
1
] | -0.26198 | 0 | 0 | 221 | 221 | [
"Tl",
"Yb"
] |
mp-1209299 | mp-1209299 | PrSiOs2C | # generated using pymatgen
data_PrSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90842902
_cell_length_b 5.90842902
_cell_length_c 7.21921800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.45653620
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99733200
_cell_length_b 11.12022800
_cell_length_c 7.21921800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
9.595537078018258e-17,
5.015556435739167,
5.4144135
],
[
1.9986660001855228,
0.5445575652576257,
1.8048044999999997
],
[
1.9986660001855219,
2.556384734466297,
5.414413500000001
],
[
-1.9404892346900934e-16,
3.0037292665304953,
1.8048044999999997
],
... | [
[
3.9973320003710446,
0,
1.132351996745758e-15
],
[
-1.9986660001855223,
5.560114000996792,
3.6178693436661664e-16
],
[
0,
0,
7.219218
]
] | [
59,
59,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.456394 | 0 | 0 | 63 | 63 | [
"C",
"Os",
"Pr",
"Si"
] |
mp-1212776 | mp-1212776 | Fe3Pb4BrO8 | # generated using pymatgen
data_Fe3Pb4BrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98509600
_cell_length_b 3.98509600
_cell_length_c 15.68319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe3Pb4BrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98509600
_cell_length_b 3.98509600
_cell_length_c 15.68319900
_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,
4.014773478408
],
[
0,
0,
11.668425521592
],
[
0,
0,
0
],
[
1.9925479999999998,
1.992548,
1.8128993884050002
],
[
1.9925479999999998,
1.992548,
13.870299611595
],
[
1.9925479999999998,
1.992548,
5.925990841344
],
... | [
[
3.985096,
0,
2.4401675303474604e-16
],
[
-2.4401675303474604e-16,
3.985096,
2.4401675303474604e-16
],
[
0,
0,
15.683199
]
] | [
26,
26,
26,
82,
82,
82,
82,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.5121 | 1.2333 | 0.069118 | 123 | 123 | [
"Br",
"Fe",
"O",
"Pb"
] |
mp-1221938 | mp-1221938 | Mn6GaGe | # generated using pymatgen
data_Mn6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16914621
_cell_length_b 5.16914621
_cell_length_c 4.17433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6GaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16914621
_cell_length_b 5.16914621
_cell_length_c 4.17433900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.548567852848601e-16,
1.449253830655755,
0.0000026541322962233664
],
[
1.4364740494892034e-15,
3.7519871326634693,
1.32948649328272
],
[
1.4364740494892034e-15,
3.7519871326634693,
-1.3294809639715999
],
[
2.0871695000000012,
3.0505602580392863,
2.58457... | [
[
4.174339,
0,
2.5560454474529813e-16
],
[
1.713901585180841e-15,
4.476611809685442,
-2.5845728901380567
],
[
0,
0,
5.16914621
]
] | [
25,
25,
25,
25,
25,
25,
31,
32
] | [
1,
1,
1
] | -0.011805 | 0 | 0.060822 | 187 | 187 | [
"Ga",
"Ge",
"Mn"
] |
mp-1185174 | mp-1185174 | LaEuAu2 | # generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34861085
_cell_length_b 5.34861085
_cell_length_c 5.34861085
_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_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56407800
_cell_length_b 7.56407800
_cell_length_c 7.56407800
_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
],
[
3.088021914038053,
2.1835612358689693,
5.34861085
],
[
1.5440109570190266,
1.0917806179344847,
2.674305425
],
[
4.6320328710570795,
3.2753418538034538,
8.022916275
]
] | [
[
4.6320328710570795,
0,
2.6743054250000005
],
[
1.5440109570190266,
4.367122471737939,
2.6743054250000005
],
[
0,
0,
5.34861085
]
] | [
57,
63,
79,
79
] | [
1,
1,
1
] | -0.789883 | 0 | 0.022303 | 225 | 225 | [
"Au",
"Eu",
"La"
] |
mp-6126 | mp-6126 | LiCdBO3 | # generated using pymatgen
data_LiCdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43390613
_cell_length_b 8.43390613
_cell_length_c 3.31594700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCdBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43390613
_cell_length_b 8.43390613
_cell_length_c 3.31594700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.657973500000002,
5.178702212051054,
3.057978427667708
],
[
1.6579735000000009,
2.066338885092226,
7.172851654415846
],
[
1.6579735,
0.05893578949831176,
2.4200292429444614
],
[
1.032984729318206e-15,
2.69809636590229,
1.5163531159105037
],
[
3.... | [
[
3.315947,
0,
2.0304319398461343e-16
],
[
2.796377728588191e-15,
7.303976886641592,
-4.216952934971986
],
[
0,
0,
8.43390613
]
] | [
3,
3,
3,
48,
48,
48,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.310187 | 2.1367 | 0 | 174 | 174 | [
"B",
"Cd",
"Li",
"O"
] |
mp-1208854 | mp-1208854 | SmAs2Pd3 | # generated using pymatgen
data_SmAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63217933
_cell_length_b 8.63217933
_cell_length_c 10.05219703
_cell_angle_alpha 72.53398249
_cell_angle_beta 72.53398249
_cell_angle_gamma 27.63349720
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.76480600
_cell_length_b 4.12302800
_cell_length_c 10.05219703
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.00401119
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-9.432133050448708e-17,
2.462282609443779,
6.241459997098183
],
[
2.0615139991490268,
5.509675021142036,
1.2198739425907166
],
[
0,
0,
0
],
[
-1.0868526090832157e-15,
3.175230724262329,
0.287540769877977
],
[
2.0615139991490268,
4.79672690632... | [
[
4.123027998298054,
0,
2.5246265204553154e-16
],
[
-2.0615139991490277,
7.971957630585815,
-2.5908630903111036
],
[
0,
0,
10.05219703
]
] | [
62,
62,
62,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.814965 | 0 | 0 | 12 | 12 | [
"As",
"Pd",
"Sm"
] |
mp-1101431 | mp-1101431 | RbLiMn3O4 | # generated using pymatgen
data_RbLiMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23141412
_cell_length_b 6.23141412
_cell_length_c 8.41787895
_cell_angle_alpha 49.02477744
_cell_angle_beta 49.02477744
_cell_angle_gamma 33.55716937
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbLiMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93225400
_cell_length_b 3.59769400
_cell_length_c 8.41787895
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.22696518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.67887094839675,
5.881091102924442,
7.06266349887258
],
[
3.7506021639315583,
3.2988969153991525,
6.38989736137992
],
[
1.431210027993256,
2.645097160879322,
1.5124347690334665
],
[
2.6009976988120025,
4.749618726689603,
3.9167375714672756
],
[
... | [
[
3.452436521572912,
0,
1.0119704481658673
],
[
1.671307365317638,
5.962932349420234,
0.6933191341713252
],
[
0,
0,
6.395148270836661
]
] | [
37,
3,
25,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.871484 | 0.723 | 0.010198 | 8 | 8 | [
"Li",
"Mn",
"O",
"Rb"
] |
mp-1221732 | mp-1221732 | MnB4Mo3 | # generated using pymatgen
data_MnB4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06041900
_cell_length_b 4.48307100
_cell_length_c 6.23628217
_cell_angle_alpha 69.68287204
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnB4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48307100
_cell_length_b 3.06041900
_cell_length_c 6.23628217
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.31712796
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5302095,
1.1397639270033846,
0.002324011051891509
],
[
1.5302094999999998,
3.7171521388959197,
3.1478436511295818
],
[
1.5302094999999998,
3.7316018283771175,
-0.029628705966466773
],
[
3.060419,
0.5470365714036913,
1.4913767717055817
],
[
3.06... | [
[
3.060419,
0,
1.8739661661998717e-16
],
[
-2.574304040125399e-16,
4.204157544718575,
-1.55659401586505
],
[
0,
0,
6.23628217
]
] | [
25,
5,
5,
5,
5,
42,
42,
42
] | [
1,
1,
1
] | -0.453123 | 0 | 0.048552 | 6 | 6 | [
"B",
"Mn",
"Mo"
] |
mp-570687 | mp-570687 | AgCl | # generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00304700
_cell_length_b 3.92687900
_cell_length_c 5.59941886
_cell_angle_alpha 84.37175114
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | # generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92687900
_cell_length_b 4.00304700
_cell_length_c 5.59941886
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.62824886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag... | [
[
0.7191367148147739,
1.00076175,
1.15025690693845
],
[
3.1888114580085434,
3.0022852500000003,
4.064038908869318
],
[
2.7654907880838033,
3.0022852500000003,
1.197670410350053
],
[
1.1424573847395143,
1.00076175,
4.016625405457714
]
] | [
[
3.9079481728233176,
0,
-0.38512304419223303
],
[
-2.451159347693207e-16,
4.003047,
2.451159347693207e-16
],
[
0,
0,
5.59941886
]
] | [
47,
47,
17,
17
] | [
1,
1,
1
] | -0.722603 | 0.9324 | 0.011275 | 11 | 11 | [
"Ag",
"Cl"
] |
mp-1518253 | mp-1518253 | SrEuHfSnO6 | # generated using pymatgen
data_SrEuHfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82857935
_cell_length_b 5.82857935
_cell_length_c 5.82857935
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuHfSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24285597
_cell_length_b 8.24285597
_cell_length_c 8.24285597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6825659283577965,
1.1897537777352358,
2.9142896749999996
],
[
5.047697785073391,
3.569261333205711,
8.742869025000001
],
[
0,
0,
0
],
[
3.3651318567155935,
2.379507555470474,
5.82857935
],
[
2.5248742818647543,
3.5678112137112556,
4.373... | [
[
5.0476977850733915,
0,
2.914289675000001
],
[
1.6825659283577958,
4.759015110940948,
2.9142896750000005
],
[
0,
0,
5.828579349999999
]
] | [
38,
63,
72,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.172475 | 0.3763 | 0.036765 | 216 | 216 | [
"Eu",
"Hf",
"O",
"Sn",
"Sr"
] |
mp-3255 | mp-3255 | SrCu2O3 | # generated using pymatgen
data_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56335100
_cell_length_b 3.97483400
_cell_length_c 11.57233200
_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_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56335100
_cell_length_b 3.97483400
_cell_length_c 11.57233200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7216045288419999,
1.987417,
5.786166
],
[
1.841746471158,
0,
1.127744460372289e-16
],
[
0.04432808643999987,
1.987417,
9.662746779684
],
[
3.5190229135599997,
0,
7.695751220316
],
[
0.04432808643999987,
1.987417,
1.909585220316
],
[... | [
[
3.563351,
0,
2.18192319819426e-16
],
[
-2.4338838676210354e-16,
3.974834,
2.4338838676210354e-16
],
[
0,
0,
11.572332
]
] | [
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.683011 | 0 | 0.016463 | 59 | 59 | [
"Sr",
"Cu",
"O"
] |
mp-1174068 | mp-1174068 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86796856
_cell_length_b 5.81075438
_cell_length_c 11.23603154
_cell_angle_alpha 82.80991367
_cell_angle_beta 97.33153752
_cell_angle_gamma 89.99994298
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.28833940
_cell_length_b 2.86796856
_cell_length_c 5.81075438
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.24967891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6784444567924468,
1.7288465135514137,
1.8099251100655578
],
[
1.6315702660356886,
4.611925173955545,
1.4452090493074115
],
[
0.5123130370413843,
0.5014596199687636,
3.979773347512369
],
[
0.00037890296096738,
2.9571845168346726,
0.0054549436061035956
... | [
[
2.844511494995152,
0,
-0.36605739439180646
],
[
-0.09358739884231934,
5.764301215816771,
-0.7272821713753207
],
[
0,
0,
11.236069313553406
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.120842 | 1.218 | 0.051174 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1205837 | mp-1205837 | Ba2HoMoO6 | # generated using pymatgen
data_Ba2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00196620
_cell_length_b 6.00196620
_cell_length_c 6.00196620
_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_Ba2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48806200
_cell_length_b 8.48806200
_cell_length_c 8.48806200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.197855201855553,
3.6754386608578313,
9.0029493
],
[
1.7326184006185181,
1.2251462202859449,
3.0009831000000013
],
[
3.4652368012370354,
2.4502924405718876,
6.0019662
],
[
0,
0,
0
],
[
2.552625106789647,
3.740920276039675,
4.421276377635... | [
[
5.197855201855553,
0,
3.000983099999999
],
[
1.7326184006185175,
4.900584881143775,
3.0009831000000005
],
[
0,
0,
6.0019662
]
] | [
56,
56,
67,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.047573 | 0 | 0 | 225 | 225 | [
"Ba",
"Ho",
"Mo",
"O"
] |
mp-608555 | mp-608555 | Cs2SnCl6 | # generated using pymatgen
data_Cs2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54192315
_cell_length_b 7.54192315
_cell_length_c 7.54192315
_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_Cs2SnCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66589001
_cell_length_b 10.66589001
_cell_length_c 10.66589001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1771656804299826,
1.5394886163986683,
3.7709615749999994
],
[
6.531497041289953,
4.618465849195999,
11.312884724999996
],
[
4.354331360859968,
3.0789772327973326,
7.541923149999997
],
[
6.38277049932842,
4.513300302832573,
7.541923149999999
],
[
... | [
[
6.531497041289955,
0,
3.770961574999999
],
[
2.1771656804299835,
6.157954465594665,
3.7709615749999985
],
[
0,
0,
7.541923149999999
]
] | [
55,
55,
50,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.92235 | 2.7082 | 0 | 225 | 225 | [
"Cs",
"Sn",
"Cl"
] |
mp-989588 | mp-989588 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57031831
_cell_length_b 5.57031831
_cell_length_c 5.57031855
_cell_angle_alpha 60.29869774
_cell_angle_beta 60.29869774
_cell_angle_gamma 60.29869398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59544822
_cell_length_b 5.59544822
_cell_length_c 13.61355567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.831176969145489,
3.4239072263390256,
8.317697611600424
],
[
1.6103923230484962,
1.1413024087796748,
2.7725658705334757
],
[
0,
0,
0
],
[
3.220784646096993,
2.2826048175593505,
5.54513174106695
],
[
1.4682670872532264,
1.34184293763117,
... | [
[
4.8384913001134535,
0,
2.75997246606695
],
[
1.6030779920805318,
4.565209635118701,
2.75997246606695
],
[
0,
0,
5.57031855
]
] | [
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.576628 | 0 | 0.036805 | 167 | 167 | [
"La",
"N",
"Os"
] |
mp-1206446 | mp-1206446 | Rb3ErF6 | # generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94467607
_cell_length_b 6.94467607
_cell_length_c 6.94467607
_cell_angle_alpha 93.12790088
_cell_angle_beta 118.21083860
_cell_angle_gamma 118.21083860
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3ErF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13162800
_cell_length_b 7.13162800
_cell_length_c 9.54954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1133701117032132,
4.285544906361504,
-0.18946831989405652
],
[
2.0777053989784866,
1.428514968787168,
3.4723380350879927
],
[
4.155410797956974,
2.8570299375743358,
1.7598633661464191e-10
],
[
0,
0,
0
],
[
1.5313119993582915,
3.993476449903... | [
[
6.119746085232247,
0,
-3.282869714841964
],
[
-3.9286705745505466,
5.7140598751486715,
-0.3789366399640994
],
[
0,
0,
6.94467607
]
] | [
37,
37,
37,
68,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.513993 | 5.237 | 0.038734 | 139 | 139 | [
"Er",
"F",
"Rb"
] |
mp-567317 | mp-567317 | Nd(AlGa)2 | # generated using pymatgen
data_Nd(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35175537
_cell_length_b 6.35175537
_cell_length_c 6.35175537
_cell_angle_alpha 141.14206427
_cell_angle_beta 141.14206427
_cell_angle_gamma 56.12327242
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22567000
_cell_length_b 4.22567000
_cell_length_c 11.21011201
_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
],
[
2.8648293390270467,
0.9885188181106692,
1.7702594010209063
],
[
0.624412933161668,
2.9655564543320083,
1.7702594008148522
],
[
2.1346277018259787,
2.4190004457233463,
-0.2999192307993497
],
[
1.354614570362736,
1.5350748267193308... | [
[
3.985037541959736,
0,
-1.4056182838760656
],
[
-0.4957952697710212,
3.9540752724426778,
-1.4056182842881748
],
[
0,
0,
6.351755369999999
]
] | [
60,
13,
13,
31,
31
] | [
1,
1,
1
] | -0.447876 | 0 | 0 | 139 | 139 | [
"Al",
"Ga",
"Nd"
] |
mp-1753 | mp-1753 | ThAs | # generated using pymatgen
data_ThAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25325153
_cell_length_b 4.25325153
_cell_length_c 4.25325153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01500600
_cell_length_b 6.01500600
_cell_length_c 6.01500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
2.455615915776687,
1.7363826660353108,
4.25325153
],
[
0,
0,
0
]
] | [
[
3.6834238736650318,
0,
2.1266257649999996
],
[
1.2278079578883432,
3.47276533207062,
2.1266257649999996
],
[
0,
0,
4.25325153
]
] | [
90,
33
] | [
1,
1,
1
] | -1.395809 | 0 | 0 | 225 | 225 | [
"Th",
"As"
] |
mp-755636 | mp-755636 | NaFe2(SiO3)4 | # generated using pymatgen
data_NaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59313852
_cell_length_b 6.59344707
_cell_length_c 5.35926111
_cell_angle_alpha 76.65778069
_cell_angle_beta 103.34164617
_cell_angle_gamma 95.75192479
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaFe2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78041811
_cell_length_b 8.84474201
_cell_length_c 5.35926111
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.12722066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.900544150898975,
4.506325396131039,
3.3485249917222024
],
[
4.05915286500456,
0.6750709704660813,
6.895732904315438
],
[
2.5736708629346414,
5.783901452762236,
1.5475559003446833
],
[
4.722582141013192,
3.9670631601249133,
6.563049776015022
],
[
... | [
[
5.214622161604009,
0,
1.2366872510326807
],
[
1.4070370653805568,
6.407583602734387,
0.6608050661929468
],
[
0,
0,
6.59313852
]
] | [
11,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.627497 | 0 | 0.066411 | 5 | 5 | [
"Fe",
"Na",
"O",
"Si"
] |
mp-994 | mp-994 | YP | # generated using pymatgen
data_YP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01617701
_cell_length_b 4.01617701
_cell_length_c 4.01617701
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP
_... | # generated using pymatgen
data_YP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67973200
_cell_length_b 5.67973200
_cell_length_c 5.67973200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YP
_... | [
[
0,
0,
0
],
[
2.3187408778366856,
1.6395973985327688,
4.01617701
]
] | [
[
3.478111316755029,
0,
2.0080885050000004
],
[
1.1593704389183432,
3.2791947970655375,
2.0080885050000004
],
[
0,
0,
4.01617701
]
] | [
39,
15
] | [
1,
1,
1
] | -1.625616 | 0 | 0 | 225 | 225 | [
"Y",
"P"
] |
mp-752876 | mp-752876 | Li2Co3NiO8 | # generated using pymatgen
data_Li2Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71120593
_cell_length_b 5.71120593
_cell_length_c 5.71120570
_cell_angle_alpha 59.77463428
_cell_angle_beta 59.77463428
_cell_angle_gamma 59.77463152
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Co3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69174006
_cell_length_b 5.69174006
_cell_length_c 14.01331992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.771424834901564,
4.074088173926943,
7.091659085751838
],
[
3.305669661670259,
2.333494771356505,
5.670730159914537
],
[
3.299029813156077,
2.328807656981436,
2.8908685176624456
],
[
5.710957349288205,
2.3288076569814367,
4.277077907570971
],
[
... | [
[
4.934779035422482,
0,
2.8361702138847527
],
[
1.652372268330656,
4.649915054632401,
2.8361702138847527
],
[
0,
0,
5.7112057
]
] | [
3,
3,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.370352 | 0 | 0.073293 | 160 | 160 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1517370 | mp-1517370 | BaNaTbWO6 | # generated using pymatgen
data_BaNaTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96785804
_cell_length_b 5.96785804
_cell_length_c 5.96785804
_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_BaNaTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43982578
_cell_length_b 8.43982578
_cell_length_c 8.43982578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7227722229397358,
1.21818392128051,
2.9839290199999997
],
[
5.168316668819208,
3.6545517638415306,
8.95178706
],
[
0,
0,
0
],
[
3.445544445879473,
2.43636784256102,
5.967858039999999
],
[
2.6462463562154626,
3.566746041342768,
4.5834331... | [
[
5.168316668819209,
0,
2.9839290199999997
],
[
1.7227722229397353,
4.872735685122041,
2.9839290199999997
],
[
0,
0,
5.96785804
]
] | [
56,
11,
65,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.919569 | 2.8478 | 0.005715 | 216 | 216 | [
"Ba",
"Na",
"O",
"Tb",
"W"
] |
mp-1218526 | mp-1218526 | Sr2Tl2O5 | # generated using pymatgen
data_Sr2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56303000
_cell_length_b 6.10099604
_cell_length_c 14.10225100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.02203170
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56303000
_cell_length_b 11.67019400
_cell_length_c 14.10225100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.996365104125765e-11,
0.3858049433697278,
3.729128743185
],
[
1.7815149997180149,
5.449292055476696,
10.780254243185
],
[
1.781513218311904,
3.3450335406556997,
1.5596948583490007
],
[
0.000001781386146900904,
2.4900634581907233,
8.610820358349
],
... | [
[
3.56303,
0,
2.181726642382997e-16
],
[
-1.781515000301949,
5.835096998846423,
3.735782636106316e-16
],
[
0,
0,
14.102251
]
] | [
38,
38,
38,
38,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.039675 | 1.5207 | 0 | 36 | 36 | [
"O",
"Sr",
"Tl"
] |
mp-1183374 | mp-1183374 | Ba3Ca | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68812615
_cell_length_b 8.68812615
_cell_length_c 7.06109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000114
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68812615
_cell_length_b 8.68812615
_cell_length_c 7.06109400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.295820500000002,
6.261474673971036,
-2.157074803749754
],
[
5.2958205000000005,
2.5253188694223336,
-0.000004293817428039866
],
[
5.295820500000002,
6.261474673971036,
2.1570663647896446
],
[
1.7652735000000004,
1.2626631967801027,
6.501138028455673
... | [
[
7.061094,
0,
4.32367308278929e-16
],
[
2.8806678738368675e-15,
7.524137870751138,
-4.344062925294081
],
[
0,
0,
8.688126149999999
]
] | [
56,
56,
56,
56,
56,
56,
20,
20
] | [
1,
1,
1
] | 0.029847 | 0 | 0.029847 | 194 | 194 | [
"Ba",
"Ca"
] |
mp-22141 | mp-22141 | BaIn2 | # generated using pymatgen
data_BaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69575886
_cell_length_b 6.69575886
_cell_length_c 6.69575886
_cell_angle_alpha 132.96376759
_cell_angle_beta 99.43231824
_cell_angle_gamma 98.89254540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34373800
_cell_length_b 8.65861600
_cell_length_c 8.70664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
5.402717860642518,
4.306086348233484,
7.672612156924953
],
[
1.9606148711219291,
1.8333883540072287,
2.190549386601142
],
[
0.5640991980693573,
0.5765335113886165,
5.39954047029432
],
[
6.79923353369509,
5.562941190852097,
4.463621073231776
],
[
... | [
[
4.899854785508207,
0,
2.1323599307260293
],
[
2.4634779462562406,
6.1394747022407135,
1.0350427528000659
],
[
0,
0,
6.69575886
]
] | [
56,
56,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.481922 | 0 | 0 | 74 | 74 | [
"Ba",
"In"
] |
mp-755649 | mp-755649 | K2Eu2O3 | # generated using pymatgen
data_K2Eu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15194400
_cell_length_b 7.03851100
_cell_length_c 7.08311178
_cell_angle_alpha 62.49341592
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2Eu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03851100
_cell_length_b 7.15194400
_cell_length_c 7.08311178
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.50658408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7972560691427784,
5.8198526248533256,
4.627736884640001
],
[
-0.1615865687737153,
2.678642124495841,
6.1001791153600005
],
[
3.9287585680355903,
3.603778876219126,
1.0517648846400005
],
[
5.564428068404653,
0.46256837586164246,
2.5242071153600008
],... | [
[
7.038511,
0,
4.309844983456718e-16
],
[
-3.2713390007381253,
6.282421000714968,
4.337155084689956e-16
],
[
0,
0,
7.151944
]
] | [
19,
19,
19,
19,
63,
63,
63,
63,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.325813 | 0 | 0.045691 | 14 | 14 | [
"Eu",
"K",
"O"
] |
mp-23067 | mp-23067 | K2PdCl6 | # generated using pymatgen
data_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06316094
_cell_length_b 7.06316094
_cell_length_c 7.06316094
_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_K2PdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98881799
_cell_length_b 9.98881799
_cell_length_c 9.98881799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.116876805057976,
4.325285068539198,
10.594741409999997
],
[
2.038958935019324,
1.4417616895130678,
3.5315804700000006
],
[
0,
0,
0
],
[
6.239369302038197,
4.411900343798386,
7.063160939999999
],
[
5.158643586038424,
1.3551464142538796,
... | [
[
6.116876805057976,
0,
3.5315804699999993
],
[
2.038958935019327,
5.767046758052263,
3.531580469999999
],
[
0,
0,
7.0631609399999995
]
] | [
19,
19,
46,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.55225 | 1.3268 | 0 | 225 | 225 | [
"K",
"Pd",
"Cl"
] |
mp-11818 | mp-11818 | BaZnGe | # generated using pymatgen
data_BaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48553229
_cell_length_b 4.48553229
_cell_length_c 9.79678700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48553229
_cell_length_b 4.48553229
_cell_length_c 9.79678700
_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,
4.8983935
],
[
0,
0,
0
],
[
-5.091199314520254e-16,
2.589723331457118,
7.3475902500000005
],
[
2.2427659985545962,
1.294861665728559,
2.449196750000001
],
[
2.2427659985545962,
1.294861665728559,
7.347590250000001
],
[
-5.09... | [
[
4.485531997109193,
0,
1.270647800313338e-15
],
[
-2.242765998554597,
3.884584997185677,
2.7465963807102986e-16
],
[
0,
0,
9.796787
]
] | [
56,
56,
30,
30,
32,
32
] | [
1,
1,
1
] | -0.490553 | 0 | 0 | 194 | 194 | [
"Ba",
"Zn",
"Ge"
] |
mp-396 | mp-396 | YbGa | # generated using pymatgen
data_YbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65081300
_cell_length_b 3.65081300
_cell_length_c 3.53140500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65081300
_cell_length_b 3.65081300
_cell_length_c 3.53140500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | [
[
1.7657024999999997,
1.8254065,
1.8254065000000002
],
[
0,
0,
0
]
] | [
[
3.531405,
0,
2.1623619148714794e-16
],
[
-2.235478227367773e-16,
3.650813,
2.235478227367773e-16
],
[
0,
0,
3.650813
]
] | [
70,
31
] | [
1,
1,
1
] | -0.51848 | 0 | 0 | 123 | 123 | [
"Yb",
"Ga"
] |
mp-3241 | mp-3241 | Sr(CuGe)2 | # generated using pymatgen
data_Sr(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97479238
_cell_length_b 5.97479238
_cell_length_c 5.97479238
_cell_angle_alpha 138.00871232
_cell_angle_beta 138.00871232
_cell_angle_gamma 60.88965552
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28150000
_cell_length_b 4.28150000
_cell_length_c 10.30194600
_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
],
[
0.5577611440293767,
2.965235943078587,
1.453347716896711
],
[
2.850747875018119,
0.9884119810261957,
1.4533477166497613
],
[
2.135604734393228,
2.477162060495775,
-0.410087308934645
],
[
1.2729042846542682,
1.4764858636090068,
... | [
[
3.99724124051249,
0,
-1.534048473473714
],
[
-0.5887322214649945,
3.9536479241047826,
-1.5340484729798147
],
[
0,
0,
5.974792380000001
]
] | [
38,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.366818 | 0 | 0 | 139 | 139 | [
"Sr",
"Cu",
"Ge"
] |
mp-1218760 | mp-1218760 | Sr2Nd2CrNiO8 | # generated using pymatgen
data_Sr2Nd2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82645232
_cell_length_b 6.82645232
_cell_length_c 5.45457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.06858761
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2Nd2CrNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43658800
_cell_length_b 12.52379000
_cell_length_c 5.45457200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.258666717456547,
2.727286,
2.983863939365657
],
[
3.217271754309148,
5.454572,
0.5848938820214851
],
[
1.8074191717559214,
5.454572,
4.163592707427503
],
[
0.6855643630195745,
2.727286,
1.5792743747248188
],
[
2.4944347443370645,
2.727286,
... | [
[
4.98697443838754,
0,
-2.1648498886355796
],
[
2.0883203625243367e-15,
5.454572,
3.339962070259388e-16
],
[
0,
0,
6.826452319999999
]
] | [
38,
38,
60,
60,
24,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.85017 | 0.6713 | 0.069025 | 38 | 38 | [
"Cr",
"Nd",
"Ni",
"O",
"Sr"
] |
mp-1226711 | mp-1226711 | CeB4(IrOs)2 | # generated using pymatgen
data_CeB4(IrOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62374700
_cell_length_b 7.62374700
_cell_length_c 4.01006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeB4(IrOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62374700
_cell_length_b 7.62374700
_cell_length_c 4.01006300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9850118250049995,
7.623747,
3.8118735000000004
],
[
2.9900433250049994,
3.8118735,
4.1649728339044505e-16
],
[
1.4598072942679996,
5.976842301819001,
1.2247397080560005
],
[
1.459807294268,
1.6469046981809998,
6.399007291944
],
[
3.464838794267... | [
[
4.010063,
0,
2.4554554086646163e-16
],
[
-4.668198680529618e-16,
7.623747,
4.668198680529618e-16
],
[
0,
0,
7.623747
]
] | [
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.498695 | 0 | 0.005247 | 77 | 77 | [
"B",
"Ce",
"Ir",
"Os"
] |
mp-1220015 | mp-1220015 | PrGdAl4 | # generated using pymatgen
data_PrGdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59461612
_cell_length_b 5.59461612
_cell_length_c 5.59461612
_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_PrGdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91198199
_cell_length_b 7.91198199
_cell_length_c 7.91198199
_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
],
[
4.84507968434193,
3.4259887001873555,
8.39192418
],
[
3.230053122894619,
3.994739368297925,
5.5946161199999995
],
[
2.4235992995952755,
1.7137434996227854,
4.197797124087361
],
[
2.423599299595274,
1.7137434996227854,
6.99143... | [
[
4.84507968434193,
0,
2.7973080599999998
],
[
1.6150265614473092,
4.5679849335831415,
2.7973080599999998
],
[
0,
0,
5.59461612
]
] | [
59,
64,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.495971 | 0 | 0.014824 | 216 | 216 | [
"Al",
"Gd",
"Pr"
] |
mp-775981 | mp-775981 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29216800
_cell_length_b 5.49951647
_cell_length_c 9.33048766
_cell_angle_alpha 88.81727375
_cell_angle_beta 89.92567902
_cell_angle_gamma 88.90872852
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29216800
_cell_length_b 5.49951647
_cell_length_c 9.33048766
_cell_angle_alpha 88.81727375
_cell_angle_beta 89.92567902
_cell_angle_gamma 88.90872852
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
3.087896723319214,
4.235971988457858,
2.428284014636054
],
[
0.0522959207852016,
2.748674961493546,
4.722001593151766
],
[
2.3088586659846455,
1.2613779345292342,
7.022583883259295
],
[
0,
0,
0
],
[
3.921128958878703,
5.209915484913789,
1... | [
[
5.292163547733456,
0,
0.006864711591817519
],
[
0.1045918415704032,
5.497349922987092,
0.11351552630353223
],
[
0,
0,
9.33048766
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.651 | 1.8436 | 0.063076 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-778404 | mp-778404 | Na2NiO2 | # generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02490632
_cell_length_b 6.18836803
_cell_length_c 10.62102944
_cell_angle_alpha 90.00000832
_cell_angle_beta 91.80115433
_cell_angle_gamma 90.00001467
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37544232
_cell_length_b 4.37544232
_cell_length_c 10.33723875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00017584606783002904,
4.641189385347374,
5.310520523305107
],
[
1.5053141839459026,
1.5470053703475113,
2.6079102149502518
],
[
3.0110804160006475,
4.641152255139193,
10.526204340623948
],
[
4.516339192470288,
1.5469682401393312,
7.823887633729336
],... | [
[
6.0219295784765645,
0,
-0.18936820389129216
],
[
0.0000016135101924622704,
6.188368029999725,
8.986215487261943e-7
],
[
0,
0,
10.62102944
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.309298 | 2.9454 | 0.041042 | 139 | 139 | [
"Na",
"Ni",
"O"
] |
mp-1205686 | mp-1205686 | Ba2PrTaO6 | # generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13020137
_cell_length_b 6.13020137
_cell_length_c 6.17994794
_cell_angle_alpha 59.97541409
_cell_angle_beta 59.97541409
_cell_angle_gamma 60.05792717
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61472000
_cell_length_b 6.13556800
_cell_length_c 6.17994794
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.30635005
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7646057291107042,
1.2452795930849119,
3.072973486307291
],
[
0.029377319607996367,
3.761574006757927,
0.02084107724386471
],
[
0,
0,
0
],
[
-1.7684551817749714,
2.5034267999214195,
3.0602598731914585
],
[
1.8217525768614837,
1.5050051167231... | [
[
5.330893412268645,
0,
-3.026705182831762
],
[
-3.536910363549945,
5.006853599842839,
-0.03241830815578164
],
[
0,
0,
6.1529380545387005
]
] | [
56,
56,
59,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.475531 | 3.4939 | 0 | 12 | 12 | [
"Ba",
"O",
"Pr",
"Ta"
] |
mp-2221 | mp-2221 | Zr2Ag | # generated using pymatgen
data_Zr2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52066175
_cell_length_b 6.52066175
_cell_length_c 6.52066175
_cell_angle_alpha 151.02991885
_cell_angle_beta 151.02991885
_cell_angle_gamma 41.43166340
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26199000
_cell_length_b 3.26199000
_cell_length_c 12.19815400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9557731767847637,
2.0909615246728137,
1.0499056183936244
],
[
0.9917458227280914,
1.0602979845487668,
3.83893114621249
],
[
0,
0,
0
]
] | [
[
3.158301057668118,
0,
-0.8159124925842024
],
[
-0.21078205815526319,
3.1512595092215805,
-0.8159124928096834
],
[
0,
0,
6.52066175
]
] | [
40,
40,
47
] | [
1,
1,
1
] | -0.105825 | 0 | 0 | 139 | 139 | [
"Zr",
"Ag"
] |
mp-8945 | mp-8945 | YSnF7 | # generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78755400
_cell_length_b 6.04903100
_cell_length_c 8.27261444
_cell_angle_alpha 76.80907510
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04903100
_cell_length_b 5.78755400
_cell_length_c 8.27261444
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.19092490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4258738914259994,
4.980924562204032,
5.541806209768413
],
[
4.319650891426001,
0.9085031132092531,
1.3504395493940877
],
[
1.389325487915999,
4.035406396054806,
1.3217267175808685
],
[
4.283102487916,
1.8540212793584794,
5.5705190415816315
],
[
... | [
[
5.787554,
0,
3.5438547404962303e-16
],
[
-3.606234375752359e-16,
5.889427675413286,
-1.380368680837501
],
[
0,
0,
8.27261444
]
] | [
39,
39,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.552017 | 4.7737 | 0.003657 | 4 | 4 | [
"F",
"Sn",
"Y"
] |
mp-568565 | mp-568565 | CrAs | # generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64337945
_cell_length_b 3.64337945
_cell_length_c 5.63395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64337945
_cell_length_b 3.64337945
_cell_length_c 5.63395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
0,
0,
2.8169775
],
[
1.8216900003482985,
1.0517530001179147,
4.225466250000001
],
[
-5.789213553244686e-16,
2.1035060002358303,
1.4084887500000012
]
] | [
[
3.6433800006965966,
0,
1.0320855556429646e-15
],
[
-1.8216900003482992,
3.155259000353745,
2.230926490760872e-16
],
[
0,
0,
5.633955
]
] | [
24,
24,
33,
33
] | [
1,
1,
1
] | -0.177694 | 0 | 0.01342 | 194 | 194 | [
"Cr",
"As"
] |
mp-3186 | mp-3186 | TbB2Ru3 | # generated using pymatgen
data_TbB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51508773
_cell_length_b 5.51508773
_cell_length_c 3.04049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51508773
_cell_length_b 5.51508773
_cell_length_c 3.04049200
_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
],
[
1.2190689125290911e-15,
3.184137489476851,
-1.8005872936201832e-7
],
[
3.0404920000000004,
1.5920687447384256,
2.757543774970635
],
[
1.5202460000000009,
2.3881031171076383,
1.3787717974559528
],
[
1.5202460000000004,
2.388103117... | [
[
3.040492,
0,
1.861764397816567e-16
],
[
1.8286033687936368e-15,
4.776206234215277,
-2.757544135088094
],
[
0,
0,
5.515087729999999
]
] | [
65,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.467888 | 0 | 0 | 191 | 191 | [
"Tb",
"B",
"Ru"
] |
mp-20495 | mp-20495 | Na2CO3 | # generated using pymatgen
data_Na2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27320209
_cell_length_b 5.27320209
_cell_length_c 6.40156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000118
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2CO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27320209
_cell_length_b 5.27320209
_cell_length_c 6.40156600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6366009979743916,
1.5222423321264813,
4.801174500000001
],
[
3.1961844274839247e-16,
3.0444846642529626,
1.6003915000000006
],
[
0,
0,
3.200783
],
[
0,
0,
0
],
[
3.1961844274839247e-16,
3.0444846642529626,
4.801174500000001
],
[
... | [
[
5.273201995948782,
0,
1.4937765511601395e-15
],
[
-2.636600997974391,
4.566726996379444,
3.2289050303878166e-16
],
[
0,
0,
6.401566
]
] | [
11,
11,
11,
11,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.059435 | 3.1529 | 0.020257 | 194 | 194 | [
"Na",
"C",
"O"
] |
mp-1222093 | mp-1222093 | Mg6Sn2Ge | # generated using pymatgen
data_Mg6Sn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73145592
_cell_length_b 4.73145592
_cell_length_c 11.52025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999888
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg6Sn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73145592
_cell_length_b 4.73145592
_cell_length_c 11.52025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
8.711824195590001
],
[
2.365728000048921,
1.3658536668280055,
0.9003194485050007
],
[
-2.7069309760294842e-17,
2.731707333656011,
4.792506721785001
],
[
-2.7069309760294842e-17,
2.731707333656011,
10.619935551495
],
[
0,
0,
2.808430... | [
[
4.731456000097842,
0,
1.3403124005532124e-15
],
[
-2.365728000048921,
4.097561000484016,
2.8971811738673974e-16
],
[
0,
0,
11.520255
]
] | [
12,
12,
12,
12,
12,
12,
50,
50,
32
] | [
1,
1,
1
] | -0.196374 | 0 | 0.017999 | 164 | 164 | [
"Ge",
"Mg",
"Sn"
] |
mp-756203 | mp-756203 | Li(WO3)2 | # generated using pymatgen
data_Li(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56812905
_cell_length_b 6.56812905
_cell_length_c 6.56812905
_cell_angle_alpha 109.85308285
_cell_angle_beta 109.41294217
_cell_angle_gamma 109.14841985
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54843800
_cell_length_b 7.58967600
_cell_length_c 7.61440600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.088881189821335,
4.606243071306129e-16,
2.1687651016296754
],
[
4.628297618882995,
2.6877167057250966,
-0.023761163818803697
],
[
-1.5494647607596748,
2.6877167057250966,
-1.0772268420781532
],
[
1.5394164290616599,
2.687716705725097,
1.091538259551522... | [
[
6.177762379642671,
0,
-2.2305988467406497
],
[
-3.09892952151935,
5.375433411450193,
-2.1544536841563064
],
[
0,
0,
6.56812905
]
] | [
3,
3,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.190927 | 0 | 0.035279 | 71 | 71 | [
"Li",
"O",
"W"
] |
mp-862361 | mp-862361 | Sc2NiOs | # generated using pymatgen
data_Sc2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52541835
_cell_length_b 4.52541835
_cell_length_c 4.52541835
_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_Sc2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39990801
_cell_length_b 6.39990801
_cell_length_c 6.39990801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.919127253852258,
2.7712414575319437,
6.788127524999998
],
[
1.306375751284086,
0.923747152510648,
2.2627091749999995
],
[
2.612751502568172,
1.847494305021296,
4.525418349999998
],
[
0,
0,
0
]
] | [
[
3.9191272538522584,
0,
2.2627091749999995
],
[
1.3063757512840855,
3.694988610042592,
2.2627091749999995
],
[
0,
0,
4.52541835
]
] | [
21,
21,
28,
76
] | [
1,
1,
1
] | -0.49747 | 0 | 0 | 225 | 225 | [
"Sc",
"Ni",
"Os"
] |
mp-759835 | mp-759835 | CeMgAu | # generated using pymatgen
data_CeMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68445007
_cell_length_b 7.68445007
_cell_length_c 4.23295900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68445007
_cell_length_b 7.68445007
_cell_length_c 4.23295900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.547885260193043e-15,
6.654928931815043,
0.6462085340727811
],
[
4.232959000000002,
3.8870974045706435,
-2.244216703948958
],
[
4.232959000000001,
2.7678315272444,
1.5980083185487217
],
[
2.1164795000000027,
6.654928931815043,
-1.9841479870879377
],
... | [
[
4.232959,
0,
2.5919398451359906e-16
],
[
2.547885260193043e-15,
6.654928931815043,
-3.8422249606637275
],
[
0,
0,
7.68445007
]
] | [
58,
58,
58,
12,
12,
12,
79,
79,
79
] | [
1,
1,
1
] | -0.552136 | 0 | 0 | 189 | 189 | [
"Au",
"Ce",
"Mg"
] |
mp-1187844 | mp-1187844 | Zr3Pb | # generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74935320
_cell_length_b 5.74935320
_cell_length_c 5.74935320
_cell_angle_alpha 134.99247542
_cell_angle_beta 134.99247542
_cell_angle_gamma 65.54189119
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40106200
_cell_length_b 4.40106200
_cell_length_c 9.66858601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.874989313046763,
1.0014008206568625,
1.1901960962847986
],
[
0.4930869290305989,
3.0042024619705874,
1.1901960957937352
],
[
1.684038121038681,
2.002801641313725,
-1.6844805039607336
],
[
0,
0,
0
]
] | [
[
4.065940505054845,
0,
-1.6844805034696704
],
[
-0.6978642629774833,
4.00560328262745,
-1.6844805044517968
],
[
0,
0,
5.749353200000001
]
] | [
40,
40,
40,
82
] | [
1,
1,
1
] | -0.139044 | 0 | 0 | 139 | 139 | [
"Pb",
"Zr"
] |
mp-556609 | mp-556609 | KSb(PS3)2 | # generated using pymatgen
data_KSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87765200
_cell_length_b 6.76063400
_cell_length_c 9.90608372
_cell_angle_alpha 87.60755304
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76063400
_cell_length_b 7.87765200
_cell_length_c 9.90608372
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.39244696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.692768523970416,
3.5114555013480007,
4.831796943646989
],
[
2.0619725132428255,
7.450281501348001,
4.792071252075233
],
[
5.502459332101168,
5.804978737584001,
9.497582288943052
],
[
1.2522817051120743,
1.866152737584,
0.12628590677917095
],
[
... | [
[
6.7547410372132415,
0,
-0.28221552427777835
],
[
-4.823670653298373e-16,
7.877652,
4.823670653298373e-16
],
[
0,
0,
9.90608372
]
] | [
19,
19,
51,
51,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.777875 | 2.2731 | 0 | 4 | 4 | [
"K",
"Sb",
"P",
"S"
] |
mp-981935 | mp-981935 | Li5Mg | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85294313
_cell_length_b 5.85294313
_cell_length_c 5.85294381
_cell_angle_alpha 53.53995579
_cell_angle_beta 53.53995579
_cell_angle_gamma 53.53995986
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27244597
_cell_length_b 5.27244597
_cell_length_c 14.99721489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.213037099054209,
0.731277347903063,
5.3012336473461765
],
[
1.6654068655027832,
2.1840518594824276,
4.511418763744487
],
[
3.814592043342237,
3.636826371061791,
6.091048530947863
],
[
2.1534888858269614,
1.4556836686561947,
1.58420350930239
],
[
... | [
[
4.707355179638091,
0,
2.374761742346176
],
[
1.754668825628063,
4.368103718964855,
2.374761742346176
],
[
0,
0,
5.85294381
]
] | [
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | -0.022567 | 0 | 0 | 155 | 155 | [
"Li",
"Mg"
] |
mp-7632 | mp-7632 | NiMoP | # generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000178
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiMoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85716416
_cell_length_b 5.85716416
_cell_length_c 3.74992300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.873760252714147e-16,
1.2729979885381542,
5.1221984550050115
],
[
1.4546474015740352e-15,
3.7994548771757337,
2.193616453494096
],
[
1.94202342684545e-15,
5.072452865713888,
-1.458650433328732
],
[
1.8749615,
4.866017598039526e-17,
3.43331734432384
],... | [
[
3.749923,
0,
2.29616559949952e-16
],
[
1.94202342684545e-15,
5.072452865713888,
-2.928581922414812
],
[
0,
0,
5.85716416
]
] | [
28,
28,
28,
42,
42,
42,
15,
15,
15
] | [
1,
1,
1
] | -0.558124 | 0 | 0 | 189 | 189 | [
"Ni",
"Mo",
"P"
] |
mp-20589 | mp-20589 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76102500
_cell_length_b 3.96930400
_cell_length_c 14.42544600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76102500
_cell_length_b 3.96930400
_cell_length_c 14.42544600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.9402562499999998,
3.6680933659600004,
8.691143684202
],
[
2.82076875,
1.68344136596,
12.947025315798001
],
[
0.9402562499999999,
2.28586263404,
1.4784206842020002
],
[
2.82076875,
0.30121063404,
5.734302315798001
],
[
2.8207687499999996,
3.... | [
[
3.761025,
0,
2.302963613881587e-16
],
[
-2.430497719221393e-16,
3.969304,
2.430497719221393e-16
],
[
0,
0,
14.425446
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.885179 | 2.0181 | 0.039395 | 62 | 62 | [
"Mo",
"O"
] |
mp-571279 | mp-571279 | ZrI2 | # generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77533400
_cell_length_b 6.92664900
_cell_length_c 16.32497483
_cell_angle_alpha 84.83895744
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92664900
_cell_length_b 3.77533400
_cell_length_c 16.32497483
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.16104256
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.8315004999999993,
4.73625251666075,
15.845389757987718
],
[
2.8315004999999998,
1.295764724883193,
8.098557009046347
],
[
0.9438334999999999,
2.1623144125638873,
-0.14350456215695073
],
[
0.9438334999999997,
5.602802204341446,
7.603328186784419
],
... | [
[
3.775334,
0,
2.311725349406087e-16
],
[
-4.2241539542893696e-16,
6.898566929224638,
-0.6230896341692321
],
[
0,
0,
16.32497483
]
] | [
40,
40,
40,
40,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.145237 | 0.2466 | 0.000116 | 11 | 11 | [
"Zr",
"I"
] |
mp-1183057 | mp-1183057 | Ac | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00265619
_cell_length_b 4.00265619
_cell_length_c 9.80385600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
... | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00265619
_cell_length_b 4.00265619
_cell_length_c 9.80385600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
... | [
[
1.3807321972081177,
9.883391017356043e-17,
9.803856
],
[
1.3109619005032391,
2.2706527635216855,
6.535904000000001
],
[
-0.6903660986040588,
1.1957492349970222,
3.267952
]
] | [
[
4.002655998214596,
0,
1.1338601625894399e-15
],
[
-2.001327999107298,
3.466401998518708,
2.45092004558542e-16
],
[
0,
0,
9.803856
]
] | [
89,
89,
89
] | [
1,
1,
1
] | 0.015586 | 0 | 0.015586 | 152 | 152 | [
"Ac"
] |
mp-637220 | mp-637220 | Gd(SiPt)2 | # generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22283670
_cell_length_b 4.22795778
_cell_length_c 9.88709247
_cell_angle_alpha 89.97113648
_cell_angle_beta 89.97993671
_cell_angle_gamma 89.84949665
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22539724
_cell_length_b 4.22539724
_cell_length_c 9.88709247
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0584938663488068,
1.05699412065953,
7.355069843594998
],
[
3.1755069582753728,
3.170990817863908,
2.5353049975733386
],
[
1.0583455895517997,
1.0568123191251888,
1.31048696070309
],
[
3.169659549598419,
1.0573112163589622,
4.946572013326138
],
[
... | [
[
4.222836441099242,
0,
0.0014787126787220546
],
[
0.011105152763234993,
4.227942659096847,
0.0021298905402404667
],
[
0,
0,
9.88709247
]
] | [
64,
64,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.09544 | 0 | 0 | 129 | 129 | [
"Gd",
"Pt",
"Si"
] |
mp-13868 | mp-13868 | PdF4 | # generated using pymatgen
data_PdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69143110
_cell_length_b 5.64944079
_cell_length_c 5.58209408
_cell_angle_alpha 73.13255756
_cell_angle_beta 53.89688145
_cell_angle_gamma 52.97056099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04990999
_cell_length_b 9.38284000
_cell_length_c 9.54271000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | [
[
1.8615664009015098,
3.418437617565035,
3.1816978525530746
],
[
-1.4203212256184687,
2.2965996871123684,
1.976669222134273
],
[
-0.22548437468636842,
2.3364339083468817,
0.5251576287558504
],
[
-1.5735670613245878,
4.169463238485878,
2.0474195005860194
... | [
[
5.341944678828616,
0,
-1.6196917637724586
],
[
-2.898283530405932,
4.487351721810667,
-1.619691767007418
],
[
0,
0,
5.64944079
]
] | [
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.498916 | 0.7857 | 0 | 43 | 43 | [
"Pd",
"F"
] |
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