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-1218190 | mp-1218190 | SrNd2(CuO3)2 | # generated using pymatgen
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19058665
_cell_length_b 10.19058665
_cell_length_c 10.19058665
_cell_angle_alpha 158.26129066
_cell_angle_beta 158.26129066
_cell_angle_gamma 30.93343156
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_SrNd2(CuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84328200
_cell_length_b 3.84328200
_cell_length_c 19.64308000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.991355334907103,
3.103756205011629,
5.388171289048623
],
[
0.6438183390465907,
0.6680099623731907,
3.352958421116044
],
[
1.492980368587478,
1.5490794520096152,
7.77533163598507
],
[
2.1421933053662165,
2.2226867153752057,
... | [
[
3.7743324144918184,
0,
-0.7247284704051905
],
[
-0.13915874053812483,
3.7717661673848197,
-0.7247284694301411
],
[
0,
0,
10.19058665
]
] | [
38,
60,
60,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.589109 | 0 | 0.058116 | 139 | 139 | [
"Cu",
"Nd",
"O",
"Sr"
] |
mp-551826 | mp-551826 | NbTlBr4O | # generated using pymatgen
data_NbTlBr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25835908
_cell_length_b 7.25835908
_cell_length_c 7.84046268
_cell_angle_alpha 73.70878675
_cell_angle_beta 73.70878675
_cell_angle_gamma 32.67065748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbTlBr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93070800
_cell_length_b 4.08295000
_cell_length_c 7.84046268
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.99689417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8095266934270198,
0,
3.92023134
],
[
4.081672036598165,
0,
7.84046268
],
[
0.053323326999321664,
4.816250087377288,
0.09671799537758528
],
[
2.096411092223376,
1.785191214756151,
2.084330728472604
],
[
2.0947983269733967,
1.8448614519252224... | [
[
4.0829499999481484,
0,
2.500085824257593e-16
],
[
-2.0414749999740756,
6.66111153930251,
-2.03611134756187
],
[
0,
0,
7.84046268
]
] | [
41,
81,
35,
35,
35,
35,
8
] | [
1,
1,
1
] | -1.638276 | 1.3074 | 0 | 5 | 5 | [
"Br",
"Nb",
"O",
"Tl"
] |
mp-557341 | mp-557341 | TmMn4(CuO4)3 | # generated using pymatgen
data_TmMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40315281
_cell_length_b 6.40315281
_cell_length_c 6.40315281
_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_TmMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39372400
_cell_length_b 7.39372400
_cell_length_c 7.39372400
_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
],
[
-1.5092375912676517,
2.6140761881889434,
-1.06719213476342
],
[
1.509237591267651,
2.6140761881889434,
1.06719213476342
],
[
3.018475182535303,
7.741617382781047e-17,
5.33596067452684
],
[
2.2046204769781694e-18,
3.81851467668641... | [
[
6.036950365070606,
0,
-2.13438427094632
],
[
-3.018475182535304,
5.228152376377887,
-2.1343842695268402
],
[
0,
0,
6.40315281
]
] | [
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25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.841698 | 0 | 0.048545 | 204 | 204 | [
"Cu",
"Mn",
"O",
"Tm"
] |
mp-1186675 | mp-1186675 | PmYTl2 | # generated using pymatgen
data_PmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43201692
_cell_length_b 5.43201692
_cell_length_c 5.43201692
_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_PmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68203200
_cell_length_b 7.68203200
_cell_length_c 7.68203200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1361764310046016,
2.2176116213607777,
5.432016920000001
],
[
0,
0,
0
],
[
4.704264646506903,
3.3264174320411675,
8.14802538
],
[
1.5680882155023006,
1.1088058106803877,
2.7160084600000003
]
] | [
[
4.704264646506903,
0,
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],
[
1.568088215502301,
4.435223242721557,
2.7160084600000003
],
[
0,
0,
5.43201692
]
] | [
61,
39,
81,
81
] | [
1,
1,
1
] | -0.383758 | 0 | 0 | 225 | 225 | [
"Pm",
"Tl",
"Y"
] |
mp-849377 | mp-849377 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63576113
_cell_length_b 5.63576113
_cell_length_c 7.30872937
_cell_angle_alpha 72.74159722
_cell_angle_beta 72.74159722
_cell_angle_gamma 72.70963772
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07765000
_cell_length_b 6.68157800
_cell_length_c 7.30872937
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.61593858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.411526649964492,
3.49272031041656,
8.320998367351788
],
[
2.2153474296356013,
1.7539481399663912,
5.946999312587162
],
[
4.367552911941572,
3.4579051590859367,
4.632927088206089
],
[
6.610120919101443,
5.233404537778507,
6.995939878782457
],
[
... | [
[
5.382019126166029,
0,
1.6720268060057892
],
[
1.2345529507103685,
5.238512087063394,
1.6720268060057892
],
[
0,
0,
7.30872937
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.158253 | 0.8951 | 0.035662 | 8 | 8 | [
"F",
"Ni",
"O"
] |
mp-22643 | mp-22643 | Tb3(CoGe2)2 | # generated using pymatgen
data_Tb3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76522898
_cell_length_b 5.76522898
_cell_length_c 8.06449586
_cell_angle_alpha 73.62302585
_cell_angle_beta 73.62302585
_cell_angle_gamma 42.34000449
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75230201
_cell_length_b 4.16406800
_cell_length_c 8.06449586
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.59948770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.082034001373018,
1.2593896971207472,
5.184706091673745
],
[
-1.3217149109128894e-16,
3.8651218024875944,
1.2542493968373314
],
[
-2.625075413640021e-16,
3.1504266816832183,
4.061434395570206
],
[
2.0820340013730174,
1.974084817... | [
[
4.164068002746036,
0,
2.549756275497422e-16
],
[
-2.082034001373019,
5.124511499608342,
-1.6255403714889227
],
[
0,
0,
8.06449586
]
] | [
65,
65,
65,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.719763 | 0 | 0.011309 | 12 | 12 | [
"Co",
"Ge",
"Tb"
] |
mp-4437 | mp-4437 | NdTe2Se | # generated using pymatgen
data_NdTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.42134390
_cell_length_b 13.42134390
_cell_length_c 4.31138300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.55954969
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NdTe2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30099400
_cell_length_b 26.49587400
_cell_length_c 4.31138300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7651485494293832,
1.07784575,
4.71362656114058
],
[
3.4802756022297987,
3.2335372499999995,
8.018570651225247
],
[
1.7829635172447618,
3.2335372499999995,
10.983781121583617
],
[
2.462460634414419,
1.07784575,
1.7484160907822142
],
[
3.90567559... | [
[
4.245424151659179,
0,
-0.6891466876341711
],
[
1.6506426002885768e-15,
4.311383,
2.639960695424157e-16
],
[
0,
0,
13.4213439
]
] | [
60,
60,
52,
52,
52,
52,
34,
34
] | [
1,
1,
1
] | -1.478347 | 0 | 0 | 63 | 63 | [
"Nd",
"Se",
"Te"
] |
mp-1206860 | mp-1206860 | NdMgIn | # generated using pymatgen
data_NdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75559810
_cell_length_b 7.75559810
_cell_length_c 4.74822500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000082
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75559810
_cell_length_b 7.75559810
_cell_length_c 4.74822500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0990871430509523e-15,
2.8707520472572385,
1.657429522041091
],
[
2.5714753648116052e-15,
6.716544920644429,
0.5629401842136755
],
[
4.7482250000000015,
3.8457928733871913,
5.535228585995584
],
[
2.3741125000000016,
5.091342546196096,
2.939488086737267
... | [
[
4.748225,
0,
2.90744927394072e-16
],
[
2.5714753648116052e-15,
6.716544920644429,
-3.8777989538748248
],
[
0,
0,
7.7555981
]
] | [
60,
60,
60,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.411337 | 0 | 0 | 189 | 189 | [
"In",
"Mg",
"Nd"
] |
mp-557028 | mp-557028 | Sr2LaTa3O11 | # generated using pymatgen
data_Sr2LaTa3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46003681
_cell_length_b 11.46003681
_cell_length_c 11.46003681
_cell_angle_alpha 159.99589298
_cell_angle_beta 150.90044617
_cell_angle_gamma 35.56619154
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr2LaTa3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98083800
_cell_length_b 5.75800400
_cell_length_c 21.82494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.914435817415016,
4.427054447297134,
5.065086672989045
],
[
0.7507835314141711,
1.1404469955535295,
4.25701279523049
],
[
3.7927773488231162,
2.783750721425332,
10.045365253267484
],
[
1.3376401274519552,
2.0318874890755643,
7.584544545417611
],
[
... | [
[
3.9203353488170465,
0,
-0.6914057716845671
],
[
-0.2551159999878603,
5.567501442850664,
-1.446531570095898
],
[
0,
0,
11.46003681
]
] | [
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57,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.556914 | 3.0459 | 0.019803 | 71 | 71 | [
"La",
"O",
"Sr",
"Ta"
] |
mp-697025 | mp-697025 | HI | # generated using pymatgen
data_HI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74254715
_cell_length_b 8.74254715
_cell_length_c 9.86937165
_cell_angle_alpha 63.73762736
_cell_angle_beta 63.73762736
_cell_angle_gamma 89.60691248
_symmetry_Int_Tables_number 1
_chemical_formula_structural HI
_... | # generated using pymatgen
data_HI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40616801
_cell_length_b 12.32134401
_cell_length_c 9.86937165
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.58162753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.00105502204101,
5.771877770514424,
5.297298375245041
],
[
1.0929524520593332,
3.347665482737804,
7.374233128000447
],
[
2.997211515471844,
1.8488191848581672,
12.308918953000447
],
[
4.9053140854535195,
4.273031472634787,
10.231984200245043
],
[
... | [
[
7.840117053190383,
0,
3.868422839122744
],
[
-1.84185051567753,
7.6206969553725905,
3.868422839122744
],
[
0,
0,
9.86937165
]
] | [
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.176878 | 4.0849 | 0 | 15 | 15 | [
"H",
"I"
] |
mp-1516327 | mp-1516327 | KSrTbWO6 | # generated using pymatgen
data_KSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94386236
_cell_length_b 5.94386236
_cell_length_c 5.94386236
_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_KSrTbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40589076
_cell_length_b 8.40589076
_cell_length_c 8.40589076
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.147535800358126,
3.639857470833753,
8.915793540000001
],
[
1.7158452667860415,
1.2132858236112496,
2.9719311799999995
],
[
0,
0,
0
],
[
3.4316905335720835,
2.4265716472225014,
5.94386236
],
[
2.634567058411643,
3.5538744766803694,
4.563... | [
[
5.147535800358126,
0,
2.9719311800000003
],
[
1.7158452667860422,
4.853143294445005,
2.9719311800000003
],
[
0,
0,
5.94386236
]
] | [
19,
38,
65,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.941544 | 2.8874 | 0.008607 | 216 | 216 | [
"K",
"O",
"Sr",
"Tb",
"W"
] |
mp-1111238 | mp-1111238 | K2NaBiBr6 | # generated using pymatgen
data_K2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13011012
_cell_length_b 8.13011012
_cell_length_c 8.13011012
_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_K2NaBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49771200
_cell_length_b 11.49771200
_cell_length_c 11.49771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3469606331616504,
1.659551778886476,
4.065055060000001
],
[
7.040881899484951,
4.978655336659428,
12.195165180000002
],
[
4.693921266323302,
3.319103557772951,
8.130110120000001
],
[
0,
0,
0
],
[
3.514118237796738,
4.987597001644068,
6.... | [
[
7.04088189948495,
0,
4.065055060000001
],
[
2.3469606331616504,
6.638207115545904,
4.065055060000001
],
[
0,
0,
8.13011012
]
] | [
19,
19,
11,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.606065 | 3.1512 | 0.043215 | 225 | 225 | [
"Bi",
"Br",
"K",
"Na"
] |
mp-864788 | mp-864788 | NbInRu2 | # generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52011363
_cell_length_b 4.52011363
_cell_length_c 4.52011363
_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_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39240600
_cell_length_b 6.39240600
_cell_length_c 6.39240600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.609688821048196,
1.8453286621499059,
4.52011363
],
[
0,
0,
0
],
[
1.304844410524098,
0.9226643310749534,
2.2600568150000004
],
[
3.9145332315722934,
2.767992993224859,
6.780170445
]
] | [
[
3.9145332315722943,
0,
2.2600568150000004
],
[
1.304844410524097,
3.6906573242998117,
2.260056815000001
],
[
0,
0,
4.520113629999999
]
] | [
41,
49,
44,
44
] | [
1,
1,
1
] | -0.251739 | 0 | 0 | 225 | 225 | [
"Nb",
"In",
"Ru"
] |
mp-510589 | mp-510589 | MnCuO2 | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470348
_cell_length_b 5.25781928
_cell_length_c 6.08400588
_cell_angle_alpha 108.62692825
_cell_angle_beta 95.23453868
_cell_angle_gamma 84.90339818
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68016047
_cell_length_b 2.95470325
_cell_length_c 5.93684530
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.30768977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7532729662611402,
2.486228604201522,
0.985909945829625
],
[
3.5064767476920062,
4.972372677137688,
8.05570011475509
],
[
1.595676278285155,
0.000009944854747963572,
3.1882001578528594
],
[
0.1576030706530474,
2.486218659346774,
3.881698000707888
],
... | [
[
3.191338530496266,
0,
0.2923743807074126
],
[
0.3151799802378889,
4.9724273738388005,
1.6793722556644581
],
[
0,
0,
6.08400588
]
] | [
25,
25,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.539728 | 0.1654 | 0 | 12 | 12 | [
"Mn",
"Cu",
"O"
] |
mp-1076931 | mp-1076931 | Eu(SiPt)2 | # generated using pymatgen
data_Eu(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83584016
_cell_length_b 5.83584016
_cell_length_c 5.83584016
_cell_angle_alpha 137.10844709
_cell_angle_beta 137.10844709
_cell_angle_gamma 62.27123469
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26740600
_cell_length_b 4.26740600
_cell_length_c 9.99032600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6795268163269756,
1.9621882301566227,
4.275588896737203
],
[
2.9482413733803727,
3.444425219216936,
1.6695285893324865
],
[
0.41081225927357823,
0.47995124109630993,
1.0458090441419199
],
[
2.8257373481949597,
0.9810941150783113,
1.3576688168308388
]... | [
[
3.971947880062945,
0,
-1.5602512630755243
],
[
-0.6128942474089935,
3.9243764603132463,
-1.560251263450068
],
[
0,
0,
5.835840159999999
]
] | [
63,
14,
14,
78,
78
] | [
1,
1,
1
] | -0.891026 | 0 | 0.005892 | 139 | 139 | [
"Eu",
"Pt",
"Si"
] |
mp-753845 | mp-753845 | LiCuO2 | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36356400
_cell_length_b 5.44972790
_cell_length_c 6.79641523
_cell_angle_alpha 99.00871621
_cell_angle_beta 101.07283455
_cell_angle_gamma 105.51296804
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36356400
_cell_length_b 5.44972790
_cell_length_c 6.79641523
_cell_angle_alpha 99.00871621
_cell_angle_beta 101.07283455
_cell_angle_gamma 105.51296804
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1436604374205026,
1.0892902538933587,
3.1144091693967058
],
[
1.9426258046927611,
3.3409402220008726,
4.638842074663522
],
[
0.7370914721347672,
4.590046868427057,
-0.18956811445445032
],
[
1.5643661301467433,
1.971179831958892,
0.12093395283789247
]... | [
[
5.263714999373021,
0,
-1.0301083377351468
],
[
-1.6522133202862581,
5.122648648401344,
-0.8533441001957736
],
[
0,
0,
6.79641523
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.413123 | 0.2533 | 0.037459 | 1 | 1 | [
"Cu",
"Li",
"O"
] |
mp-1100874 | mp-1100874 | YBO3 | # generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037900
_cell_length_b 7.90144494
_cell_length_c 8.47554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.89646246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52037900
_cell_length_b 6.48066400
_cell_length_c 8.47554000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | [
[
2.2601895010252813,
3.2403319989913557,
8.475540000000002
],
[
2.2601895010252813,
3.2403319989913557,
4.237770000000001
],
[
0,
0,
0
],
[
0,
0,
4.23777
],
[
2.094363918541458,
5.617536763411385,
2.118885000000002
],
[
0.165821063... | [
[
4.520379,
0,
2.767933836641457e-16
],
[
2.0505623880360152e-9,
6.480663997982711,
1.835822698157896e-15
],
[
0,
0,
8.47554
]
] | [
39,
39,
39,
39,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.494467 | 4.7952 | 0.036317 | 62 | 62 | [
"B",
"O",
"Y"
] |
mp-1220472 | mp-1220472 | NbGaCu | # generated using pymatgen
data_NbGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05783485
_cell_length_b 5.05783485
_cell_length_c 7.92829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.13710067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04735000
_cell_length_b 8.76647201
_cell_length_c 7.92829200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5236750016159397,
1.4570665455731273,
6.487031582196002
],
[
-4.939917542500352e-16,
2.931946562261565,
5.4319661960040015
],
[
-4.939917542500352e-16,
2.931946562261565,
2.4963258039960015
],
[
2.5236750016159397,
1.4570665455731273,
1.441260417804002... | [
[
5.047350003231879,
0,
1.4297978886676935e-15
],
[
-2.5236750016159406,
4.383236002783024,
3.097030629834217e-16
],
[
0,
0,
7.928292
]
] | [
41,
41,
41,
41,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.207168 | 0 | 0.036703 | 38 | 38 | [
"Cu",
"Ga",
"Nb"
] |
mp-1025293 | mp-1025293 | InAsPd5 | # generated using pymatgen
data_InAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05781000
_cell_length_b 4.05781000
_cell_length_c 7.10075100
_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_InAsPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05781000
_cell_length_b 4.05781000
_cell_length_c 7.10075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.028905,
2.028905,
2.4846920140240607e-16
],
[
0,
0,
3.5503755
],
[
0,
0,
0
],
[
2.028905,
0,
5.050622171280001
],
[
-1.2423460070120304e-16,
2.028905,
5.050622171280001
],
[
2.028905,
0,
2.0501288287199997
],
[
-... | [
[
4.05781,
0,
2.4846920140240607e-16
],
[
-2.4846920140240607e-16,
4.05781,
2.4846920140240607e-16
],
[
0,
0,
7.100751
]
] | [
49,
33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.493588 | 0 | 0 | 123 | 123 | [
"In",
"As",
"Pd"
] |
mp-541637 | mp-541637 | Er4I5 | # generated using pymatgen
data_Er4I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46427324
_cell_length_b 9.46427324
_cell_length_c 8.75291324
_cell_angle_alpha 76.63012895
_cell_angle_beta 76.63012895
_cell_angle_gamma 23.98311561
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Er4I5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.51549199
_cell_length_b 3.93273800
_cell_length_c 8.75291324
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.67386128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7611110283410807,
1.6674909887723297,
8.243191932351221
],
[
-0.3440933645412693,
6.8373390094544195,
-1.620005690536376
],
[
1.0091069818783445,
7.930949584436403,
4.750917109902134
],
[
2.4079106819214666,
0.5738804137903464,
1.8722691319127134
],
... | [
[
3.8469186726076634,
0,
-0.8170953947303307
],
[
-0.42990100880785226,
8.50482999822675,
-2.0239916034548253
],
[
0,
0,
9.46427324
]
] | [
68,
68,
68,
68,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.136747 | 0 | 0.06875 | 12 | 12 | [
"Er",
"I"
] |
mp-1071555 | mp-1071555 | YbAgBi | # generated using pymatgen
data_YbAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87814432
_cell_length_b 4.87814432
_cell_length_c 7.82133700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87814432
_cell_length_b 4.87814432
_cell_length_c 7.82133700
_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,
5.8596440030190005
],
[
0,
0,
1.9489755030190004
],
[
2.4390719985244544,
1.4081989992249033,
4.449198837798001
],
[
1.175218736922494e-15,
2.8163979984498067,
0.5385303377980004
],
[
2.4390719985244544,
1.4081989992249033,
7.555090... | [
[
4.878143997048908,
0,
1.381865728180429e-15
],
[
-2.439071998524454,
4.224596997674711,
2.9870019136334207e-16
],
[
0,
0,
7.821337
]
] | [
70,
70,
47,
47,
83,
83
] | [
1,
1,
1
] | -0.588886 | 0 | 0 | 186 | 186 | [
"Ag",
"Bi",
"Yb"
] |
mp-1186002 | mp-1186002 | MnTc2Sb | # generated using pymatgen
data_MnTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42628339
_cell_length_b 4.42628339
_cell_length_c 4.42628339
_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_MnTc2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25971000
_cell_length_b 6.25971000
_cell_length_c 6.25971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8332738600891028,
2.7105339406141375,
6.639425084999999
],
[
0,
0,
0
],
[
2.555505684662442,
1.807026241121346,
4.426283389999999
],
[
1.2777681754266612,
0.9035076994927916,
2.213141695
]
] | [
[
3.833273860089104,
0,
2.2131416949999996
],
[
1.2777579533630334,
3.6140452541521837,
2.213141695
],
[
0,
0,
4.426283389999999
]
] | [
25,
43,
43,
51
] | [
1,
1,
1
] | -0.063692 | 0 | 0 | 225 | 225 | [
"Mn",
"Sb",
"Tc"
] |
mp-505633 | mp-505633 | Cs2Zn3S4 | # generated using pymatgen
data_Cs2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58083951
_cell_length_b 9.58083951
_cell_length_c 9.58083951
_cell_angle_alpha 144.00049335
_cell_angle_beta 106.12652817
_cell_angle_gamma 85.02152273
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92120600
_cell_length_b 11.51488200
_cell_length_c 14.12504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2958087199275212,
7.845922246880587,
3.9264711599988753
],
[
5.531028232354363,
5.541591910104764,
6.6279115968784925
],
[
2.348685536111005,
3.3834175278854697,
7.443825833927638
],
[
4.583905048537847,
1.0790871911096476,
10.145266270807255
],
[
... | [
[
5.631409427317999,
0,
1.8297290356579747
],
[
2.24830434114737,
8.925009437990235,
2.6611688856102593
],
[
0,
0,
9.580839509537897
]
] | [
55,
55,
55,
55,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.188531 | 2.6945 | 0 | 72 | 72 | [
"Cs",
"S",
"Zn"
] |
mp-20722 | mp-20722 | CeFeGe3 | # generated using pymatgen
data_CeFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82641129
_cell_length_b 5.82641129
_cell_length_c 5.82641129
_cell_angle_alpha 136.73742356
_cell_angle_beta 136.73742356
_cell_angle_gamma 62.84230388
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeFeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29560600
_cell_length_b 4.29560600
_cell_length_c 9.94403400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1029506705448153,
1.2924823543835382,
2.7812970044879943
],
[
3.3612808507385665,
3.9388853044179384,
2.64968887573463
],
[
-0.010218531367393653,
2.327657568671256,
-0.025767942572214247
],
[
2.5953823319696605,
3.0413743393370423,
0.7183320953434319
... | [
[
3.9930893275143258,
0,
-1.5834988291063894
],
[
-0.6279520294321571,
3.943404445912954,
-1.5834988297994068
],
[
0,
0,
5.82641129
]
] | [
58,
26,
32,
32,
32
] | [
1,
1,
1
] | -0.50523 | 0 | 0 | 107 | 107 | [
"Ce",
"Fe",
"Ge"
] |
mp-13302 | mp-13302 | LuSnAu | # generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66696590
_cell_length_b 4.66696590
_cell_length_c 7.38713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66696590
_cell_length_b 4.66696590
_cell_length_c 7.38713200
_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,
3.8598281799239995
],
[
0,
0,
0.16626217992400041
],
[
2.3334829997315216,
1.3472369997610665,
2.1660252965120015
],
[
3.453916412335189e-16,
2.6944739995221334,
5.859591296512001
],
[
3.453916412335189e-16,
2.6944739995221334,
1.36... | [
[
4.666965999463042,
0,
1.3220438701979224e-15
],
[
-2.3334829997315207,
4.041710999283199,
2.857692425582424e-16
],
[
0,
0,
7.387132
]
] | [
71,
71,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.752494 | 0 | 0.063248 | 186 | 186 | [
"Lu",
"Sn",
"Au"
] |
mp-1226268 | mp-1226268 | Cs(Nb3Te4)2 | # generated using pymatgen
data_Cs(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70550400
_cell_length_b 10.99952000
_cell_length_c 10.99810727
_cell_angle_alpha 59.99832471
_cell_angle_beta 90.00099939
_cell_angle_gamma 90.00016618
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Cs(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99832123
_cell_length_b 10.99832123
_cell_length_c 3.70550400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.8527519997181539,
0,
10.998139586897281
],
[
0.9342968032429523,
5.831006640945788,
13.256960839187611
],
[
0.9342818441173534,
8.566836152642303,
10.3169773831995
],
[
0.9343407641719063,
4.653372564092999,
9.41835272935809
],
[
2.771271228540... | [
[
3.7055039994363077,
0,
0.00006463379456335503
],
[
0.00006403234761413492,
9.525702935869903,
5.498068742511358
],
[
0,
0,
10.99810727
]
] | [
55,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.720105 | 0 | 0.008232 | 147 | 147 | [
"Cs",
"Nb",
"Te"
] |
mp-1071889 | mp-1071889 | ThGeSe | # generated using pymatgen
data_ThGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23409062
_cell_length_b 9.23409062
_cell_length_c 9.23409062
_cell_angle_alpha 154.51436593
_cell_angle_beta 154.51436593
_cell_angle_gamma 36.35241157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07362200
_cell_length_b 4.07362200
_cell_length_c 17.54664999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2681009721416534,
3.4397381317204987,
5.217253808266629
],
[
0.5019872462832797,
0.5283510783164148,
2.2197571790087114
],
[
-0.10160019575437251,
1.9840446050184566,
-0.44926990816836826
],
[
1.9866443049668387,
4.403871164253967e-18,
-0.4492699081939... | [
[
3.9732886099336775,
0,
-0.8985398163879227
],
[
-0.20320039150874503,
3.968089210036913,
-0.8985398163367365
],
[
0,
0,
9.23409062
]
] | [
90,
90,
32,
32,
34,
34
] | [
1,
1,
1
] | -1.447844 | 0 | 0 | 139 | 139 | [
"Ge",
"Se",
"Th"
] |
mp-1102869 | mp-1102869 | ZrSiIr | # generated using pymatgen
data_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_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_ZrSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98954600
_cell_length_b 6.59133300
_cell_length_c 7.45097600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9973865,
0.12248674113899999,
2.36892605456
],
[
0.9973864999999997,
3.418153241139,
1.3565619454400002
],
[
2.992159499999999,
6.468846258860999,
5.0820499454400005
],
[
2.9921594999999996,
3.1731797588609996,
6.09441405456
],
[
0.997386499999... | [
[
3.989546,
0,
2.4428923694755633e-16
],
[
-4.0360274302821603e-16,
6.591333,
4.0360274302821603e-16
],
[
0,
0,
7.450976
]
] | [
40,
40,
40,
40,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.122477 | 0 | 0 | 62 | 62 | [
"Ir",
"Si",
"Zr"
] |
mp-997161 | mp-997161 | CoAuO2 | # generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37293164
_cell_length_b 6.37293164
_cell_length_c 6.37293146
_cell_angle_alpha 26.49800101
_cell_angle_beta 26.49800101
_cell_angle_gamma 26.49799714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92114019
_cell_length_b 2.92114019
_cell_length_c 18.43716711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.093134955450849,
1.2531493655715644,
3.85594247486877
],
[
0,
0,
0
],
[
3.7054349489355296,
2.218425258884029,
3.381146014393084
],
[
0.48083496196616904,
0.28787347225909976,
4.330738935344454
]
] | [
[
2.8433891750093596,
0,
0.6694767448687682
],
[
1.342880735892339,
2.506298731143129,
0.6694767448687682
],
[
0,
0,
6.37293146
]
] | [
27,
79,
8,
8
] | [
1,
1,
1
] | -0.959891 | 0.5223 | 0 | 166 | 166 | [
"Co",
"Au",
"O"
] |
mp-16236 | mp-16236 | KAgSe | # generated using pymatgen
data_KAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56631800
_cell_length_b 4.56631800
_cell_length_c 7.77803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56631800
_cell_length_b 4.56631800
_cell_length_c 7.77803000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
-1.3980316806472358e-16,
2.283159,
2.6190027055400003
],
[
2.283159,
0,
5.15902729446
],
[
0,
0,
0
],
[
2.283159,
2.283159,
2.7960633612944715e-16
],
[
2.283159,
0,
1.6753098817000003
],
[
-1.3980316806472358e-16,
2.283159,
... | [
[
4.566318,
0,
2.7960633612944715e-16
],
[
-2.7960633612944715e-16,
4.566318,
2.7960633612944715e-16
],
[
0,
0,
7.77803
]
] | [
19,
19,
47,
47,
34,
34
] | [
1,
1,
1
] | -0.822427 | 0.8221 | 0 | 129 | 129 | [
"K",
"Ag",
"Se"
] |
mp-1520469 | mp-1520469 | BaEuYWO6 | # generated using pymatgen
data_BaEuYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93640213
_cell_length_b 5.95565683
_cell_length_c 8.47521588
_cell_angle_alpha 90.11891188
_cell_angle_beta 89.85515620
_cell_angle_gamma 89.21657621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaEuYWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93640213
_cell_length_b 5.95565683
_cell_length_c 8.47521588
_cell_angle_alpha 90.11891188
_cell_angle_beta 90.14484380
_cell_angle_gamma 90.78342379
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.023408519526825933,
0.12333669692919119,
6.3519315808640755
],
[
5.831512042553337,
5.831750149006027,
2.1506518990219057
],
[
2.9186167371931577,
3.1708341082199216,
6.357443383744305
],
[
2.9363038248870046,
2.784252737715296,
2.1451400961416778
],... | [
[
5.936383160860053,
0,
0.015007215789545149
],
[
-0.0814625987798899,
5.9550868459352175,
0.012360384096436796
],
[
0,
0,
8.47521588
]
] | [
56,
56,
63,
63,
39,
39,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.1149 | 0.1495 | 0.012849 | 2 | 2 | [
"Ba",
"Eu",
"O",
"W",
"Y"
] |
mp-4255 | mp-4255 | Ba(CuS)2 | # generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89707180
_cell_length_b 6.89707180
_cell_length_c 6.89707180
_cell_angle_alpha 146.98551732
_cell_angle_beta 146.98551732
_cell_angle_gamma 47.38522666
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91942000
_cell_length_b 3.91942000
_cell_length_c 12.63149601
_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
],
[
2.7358995524931378,
0.9358390383118889,
2.3348855281570278
],
[
0.6919456022741108,
2.807517114935667,
2.334885528247943
],
[
2.192319502873251,
2.3941083480833125,
0.500641350928076
],
[
1.2355256518939974,
1.3492478051642427,
... | [
[
3.7578765276026522,
0,
-1.1136503718884296
],
[
-0.33003137283540285,
3.7433561532475563,
-1.1136503717065989
],
[
0,
0,
6.897071799999999
]
] | [
56,
29,
29,
16,
16
] | [
1,
1,
1
] | -1.111591 | 0.506 | 0.015371 | 139 | 139 | [
"Ba",
"Cu",
"S"
] |
mp-31173 | mp-31173 | CeCd2Ag | # generated using pymatgen
data_CeCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12213444
_cell_length_b 5.12213444
_cell_length_c 5.12213444
_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_CeCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24379199
_cell_length_b 7.24379199
_cell_length_c 7.24379199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.957265697759453,
2.0911026286560763,
5.12213444
],
[
4.435898546639179,
3.1366539429841147,
7.683201660000001
],
[
1.4786328488797262,
1.0455513143280377,
2.5610672199999995
],
[
0,
0,
0
]
] | [
[
4.435898546639179,
0,
2.5610672200000004
],
[
1.4786328488797265,
4.182205257312153,
2.5610672200000004
],
[
0,
0,
5.12213444
]
] | [
58,
48,
48,
47
] | [
1,
1,
1
] | -0.158208 | 0 | 0.039707 | 225 | 225 | [
"Ce",
"Cd",
"Ag"
] |
mp-1113502 | mp-1113502 | Rb2ScHgI6 | # generated using pymatgen
data_Rb2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63553732
_cell_length_b 8.63553732
_cell_length_c 8.63553732
_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_Rb2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.21249400
_cell_length_b 12.21249400
_cell_length_c 12.21249400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4928648981495294,
1.7627216740634457,
4.317768660000002
],
[
7.478594694448588,
5.2881650221903325,
12.953305979999996
],
[
0,
0,
0
],
[
4.98572979629906,
3.5254433481268883,
8.635537320000001
],
[
3.678252071598408,
5.374496078899265,
... | [
[
7.478594694448589,
0,
4.317768659999999
],
[
2.4928648981495276,
7.050886696253777,
4.31776866
],
[
0,
0,
8.635537319999997
]
] | [
37,
37,
21,
80,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.290174 | 0 | 0.066848 | 225 | 225 | [
"Hg",
"I",
"Rb",
"Sc"
] |
mp-1027358 | mp-1027358 | TeMoS | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36251353
_cell_length_b 3.36251353
_cell_length_c 39.74253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36251353
_cell_length_b 3.36251353
_cell_length_c 39.74253100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6812570008250909,
0.9706740004650652,
1.900169892171995
],
[
-5.0423147200206345e-17,
1.9413480009301305,
37.842361107828005
],
[
-5.0423147200206345e-17,
1.9413480009301305,
34.066741177766
],
[
1.6812570008250909,
0.9706740004650652,
5.67578982223400... | [
[
3.3625140016501813,
0,
9.525226935117532e-16
],
[
-1.6812570008250909,
2.9120220013951954,
2.0589457158020837e-16
],
[
0,
0,
39.742531
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.801552 | 0 | 0.077582 | 164 | 164 | [
"Mo",
"S",
"Te"
] |
mp-1218505 | mp-1218505 | SrCa(RuO3)2 | # generated using pymatgen
data_SrCa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53011300
_cell_length_b 5.60654000
_cell_length_c 7.85578800
_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_SrCa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53011300
_cell_length_b 5.60654000
_cell_length_c 7.85578800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4303526672239997,
3.01997959062,
2.725042577355434e-16
],
[
4.099760332776,
0.21670959062,
2.6430755376513666e-16
],
[
1.3387076345879998,
2.52135074264,
3.9278940000000007
],
[
4.191405365412001,
5.32462074264,
3.9278940000000007
],
[
4.141418... | [
[
5.530113,
0,
3.3862175921865837e-16
],
[
-3.4330156326458005e-16,
5.60654,
3.4330156326458005e-16
],
[
0,
0,
7.855788
]
] | [
38,
38,
20,
20,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.200275 | 0 | 0.008671 | 26 | 26 | [
"Ca",
"O",
"Ru",
"Sr"
] |
mp-1219395 | mp-1219395 | Sc2Se3 | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81589151
_cell_length_b 6.81589151
_cell_length_c 6.81589151
_cell_angle_alpha 147.32535236
_cell_angle_beta 133.12255283
_cell_angle_gamma 58.31082648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83451000
_cell_length_b 5.42228800
_cell_length_c 11.90465599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.869915377696904,
1.6679279582504767,
2.974773541697124
],
[
0.17754405878382853,
3.2666095516248728,
0.6056883869830006
],
[
1.5237297182403668,
2.467268754937675,
-1.6177147906599367
],
[
2.503006428477958,
4.05294290743604,
1.7230702160324112
],
... | [
[
3.6796811322252307,
0,
-1.0786165609291662
],
[
-0.6322216957444979,
4.93453750987535,
-2.1568130203907083
],
[
0,
0,
6.815891509999999
]
] | [
21,
21,
34,
34,
34
] | [
1,
1,
1
] | -1.961676 | 0.7027 | 0.027784 | 71 | 71 | [
"Sc",
"Se"
] |
mp-1220739 | mp-1220739 | NaYbTi2O6 | # generated using pymatgen
data_NaYbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37699500
_cell_length_b 5.49718300
_cell_length_c 7.67187200
_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_NaYbTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37699500
_cell_length_b 5.49718300
_cell_length_c 7.67187200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6642848915149995,
3.972962578041,
3.8359360000000002
],
[
5.3527823915149995,
1.5242204219589999,
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],
[
0.07190655413499993,
1.0706973272759999,
3.835936
],
[
2.7604040541349995,
4.4264856727240005,
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],
[
... | [
[
5.376995,
0,
3.292459857890661e-16
],
[
-3.366053782638622e-16,
5.497183,
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],
[
0,
0,
7.671872
]
] | [
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70,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.176771 | 0 | 0.056706 | 31 | 31 | [
"Na",
"O",
"Ti",
"Yb"
] |
mp-1207537 | mp-1207537 | YbGaO3 | # generated using pymatgen
data_YbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36564800
_cell_length_b 5.61934700
_cell_length_c 7.42521600
_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_YbGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36564800
_cell_length_b 5.61934700
_cell_length_c 7.42521600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10402918342399985,
2.4289627407500003,
1.8563040000000002
],
[
5.261618816576,
3.19038425925,
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],
[
2.786853183424,
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],
[
2.5787948165759995,
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1.8563040000000004
],
[
0,
0,
0
],
[
... | [
[
5.365648,
0,
3.2855118242756987e-16
],
[
-3.440857658424141e-16,
5.619347,
3.440857658424141e-16
],
[
0,
0,
7.425216
]
] | [
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70,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.550843 | 0 | 0.037899 | 62 | 62 | [
"Ga",
"O",
"Yb"
] |
mp-1111970 | mp-1111970 | Cs2NaPrF6 | # generated using pymatgen
data_Cs2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63941306
_cell_length_b 6.63941306
_cell_length_c 6.63941306
_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_Cs2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38954800
_cell_length_b 9.38954800
_cell_length_c 9.38954800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9166334587260587,
1.3552645157142236,
3.3197065300000017
],
[
5.749900376178176,
4.065793547142667,
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],
[
3.833266917452118,
2.710529031428445,
6.639413060000001
],
[
0,
0,
0
],
[
2.860241942926825,
4.0865941469298495,
4.95408... | [
[
5.749900376178175,
0,
3.319706530000001
],
[
1.9166334587260583,
5.42105806285689,
3.3197065300000004
],
[
0,
0,
6.639413059999999
]
] | [
55,
55,
11,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.518725 | 6.7914 | 0 | 225 | 225 | [
"Cs",
"F",
"Na",
"Pr"
] |
mp-1185926 | mp-1185926 | Mn2PdPt | # generated using pymatgen
data_Mn2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41904120
_cell_length_b 4.41904120
_cell_length_c 4.41904120
_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_Mn2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24946800
_cell_length_b 6.24946800
_cell_length_c 6.24946800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.82700193957007,
2.7060990230840654,
6.6285618
],
[
1.2756673131900231,
0.9020330076946885,
2.2095206000000003
],
[
2.551334626380047,
1.804066015389377,
4.4190412
],
[
0,
0,
0
]
] | [
[
3.82700193957007,
0,
2.2095206000000003
],
[
1.2756673131900231,
3.608132030778754,
2.2095206
],
[
0,
0,
4.419041199999999
]
] | [
25,
25,
46,
78
] | [
1,
1,
1
] | -0.284957 | 0 | 0 | 225 | 225 | [
"Mn",
"Pd",
"Pt"
] |
mp-570258 | mp-570258 | Ca3(AlN2)2 | # generated using pymatgen
data_Ca3(AlN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74038474
_cell_length_b 6.74038474
_cell_length_c 5.53712348
_cell_angle_alpha 88.39479986
_cell_angle_beta 88.39479986
_cell_angle_gamma 75.89123670
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca3(AlN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63086399
_cell_length_b 8.28950400
_cell_length_c 5.53712348
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.03568169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.659364471991301,
6.394174823931205,
3.3874313370489477
],
[
3.018430312090427,
0.14132361831513543,
5.1511200747742
],
[
1.440780620312289,
2.6098663414313275,
4.743610853096021
],
[
4.23701416376944,
3.9256321008150126,
3.7949405587271268
],
[
... | [
[
5.5349505841054585,
0,
0.1551079117193959
],
[
0.1428441999762698,
6.53549844224634,
1.6430587601037507
],
[
0,
0,
6.7403847400000005
]
] | [
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20,
20,
20,
13,
13,
13,
13,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.280364 | 2.5229 | 0.011786 | 15 | 15 | [
"Al",
"Ca",
"N"
] |
mp-675479 | mp-675479 | PuPaO4 | # generated using pymatgen
data_PuPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65718070
_cell_length_b 6.65718070
_cell_length_c 6.65718070
_cell_angle_alpha 131.66713110
_cell_angle_beta 131.66713110
_cell_angle_gamma 70.75526792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45074800
_cell_length_b 5.45074800
_cell_length_c 10.85591599
_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
],
[
3.479460415564914,
1.2177999700015298,
1.097116167744837
],
[
1.9858758181989289,
2.43559994000306,
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],
[
0.49229122083294347,
3.65339991000459,
1.0971161673217629
],
[
2.421494593970438,
3.0444999250038247,
... | [
[
4.9730450129309,
0,
-2.231474182043626
],
[
-1.0012933765330418,
4.871199880006119,
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],
[
0,
0,
6.6571807000000005
]
] | [
94,
94,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.973455 | 0 | 0.00521 | 141 | 141 | [
"O",
"Pa",
"Pu"
] |
mp-1114700 | mp-1114700 | Rb2LiRhF6 | # generated using pymatgen
data_Rb2LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93435972
_cell_length_b 5.93435972
_cell_length_c 5.93435972
_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_Rb2LiRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39245200
_cell_length_b 8.39245200
_cell_length_c 8.39245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7131020909050358,
1.2113461053438042,
2.9671798600000003
],
[
5.139306272715108,
3.6340383160314134,
8.90153958
],
[
3.4262041818100712,
2.4226922106876105,
5.93435972
],
[
0,
0,
0
],
[
2.5420653402856184,
3.673053351392327,
4.402986325... | [
[
5.139306272715109,
0,
2.9671798599999994
],
[
1.7131020909050347,
4.845384421375217,
2.96717986
],
[
0,
0,
5.934359719999999
]
] | [
37,
37,
3,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.646594 | 1.7868 | 0 | 225 | 225 | [
"F",
"Li",
"Rb",
"Rh"
] |
mp-1189828 | mp-1189828 | YCu6ClO8 | # generated using pymatgen
data_YCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57084492
_cell_length_b 6.57084492
_cell_length_c 6.57084492
_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_YCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29257800
_cell_length_b 9.29257800
_cell_length_c 9.29257800
_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
],
[
3.793679083365285,
2.6825362054931587,
3.285422460000001
],
[
6.638938395889249,
2.68253620549316,
8.213556150000002
],
[
6.638938395889249,
2.68253620549316,
4.928133690000002
],
[
4.532513845063037e-16,
1.2819885102663942e-15,
... | [
[
5.690518625047928,
0,
3.2854224600000013
],
[
1.8968395416826427,
5.3650724109863175,
3.285422460000001
],
[
0,
0,
6.57084492
]
] | [
39,
29,
29,
29,
29,
29,
29,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.469605 | 0 | 0 | 225 | 225 | [
"Cl",
"Cu",
"O",
"Y"
] |
mp-1216009 | mp-1216009 | YLuGa6 | # generated using pymatgen
data_YLuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10976414
_cell_length_b 6.10976414
_cell_length_c 9.55051900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YLuGa6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10976414
_cell_length_b 6.10976414
_cell_length_c 9.55051900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0548819984294857,
1.7637369992308136,
2.387629750000001
],
[
5.140419942721493e-16,
3.5274739984616272,
7.16288925
],
[
0,
0,
0
],
[
0,
0,
4.7752595
],
[
3.6263871757158715e-16,
1.9431972389025496,
2.3876297500000003
],
[
-1.372... | [
[
6.1097639968589705,
0,
1.7307552789826844e-15
],
[
-3.0548819984294853,
5.29121099769244,
3.741151548798141e-16
],
[
0,
0,
9.550519
]
] | [
39,
39,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.50081 | 0 | 0.018039 | 194 | 194 | [
"Ga",
"Lu",
"Y"
] |
mp-20654 | mp-20654 | Gd2InPd2 | # generated using pymatgen
data_Gd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77246700
_cell_length_b 7.77246700
_cell_length_c 3.80259200
_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_Gd2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77246700
_cell_length_b 7.77246700
_cell_length_c 3.80259200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9012959999999999,
2.533171354771999,
6.419404854772
],
[
1.9012959999999997,
6.419404854772,
5.239295645228
],
[
1.901296,
1.3530621452279996,
2.5331713547719996
],
[
1.9012959999999999,
5.239295645228,
1.353062145228
],
[
0,
0,
0
],
... | [
[
3.802592,
0,
2.3284160606316664e-16
],
[
-4.759263416514215e-16,
7.772467,
4.759263416514215e-16
],
[
0,
0,
7.772467
]
] | [
64,
64,
64,
64,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.851962 | 0 | 0 | 127 | 127 | [
"Gd",
"In",
"Pd"
] |
mp-784631 | mp-784631 | CrNi2 | # generated using pymatgen
data_CrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29592492
_cell_length_b 4.29592492
_cell_length_c 4.29592492
_cell_angle_alpha 146.52349699
_cell_angle_beta 131.13826588
_cell_angle_gamma 60.52850582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47445200
_cell_length_b 3.55354600
_cell_length_c 7.42086800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
0.644240888153944,
1.0711817495296119,
2.1421696889973094
],
[
1.2833601403750854,
2.133847735716923,
-0.028615527923794203
]
] | [
[
2.369610545007148,
0,
-0.7126419583476635
],
[
-0.44200951647811887,
3.205029485246535,
-1.4697288005788218
],
[
0,
0,
4.29592492
]
] | [
24,
28,
28
] | [
1,
1,
1
] | -0.018452 | 0 | 0 | 71 | 71 | [
"Cr",
"Ni"
] |
mp-1183454 | mp-1183454 | Ca2HgGe | # generated using pymatgen
data_Ca2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28701336
_cell_length_b 5.28701336
_cell_length_c 5.28701336
_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_Ca2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47696600
_cell_length_b 7.47696600
_cell_length_c 7.47696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5262292933025745,
1.0792070829398028,
2.6435066800000007
],
[
4.578687879907723,
3.237621248819407,
7.930520040000001
],
[
0,
0,
0
],
[
3.0524585866051486,
2.1584141658796048,
5.287013360000001
]
] | [
[
4.578687879907723,
0,
2.64350668
],
[
1.5262292933025743,
4.3168283317592095,
2.6435066800000007
],
[
0,
0,
5.287013360000001
]
] | [
20,
20,
80,
32
] | [
1,
1,
1
] | -0.599192 | 0.1281 | 0.007565 | 225 | 225 | [
"Ca",
"Ge",
"Hg"
] |
mp-20118 | mp-20118 | Cr2AgTe4 | # generated using pymatgen
data_Cr2AgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14585739
_cell_length_b 8.14585739
_cell_length_c 8.14585739
_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_Cr2AgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51998200
_cell_length_b 11.51998200
_cell_length_c 11.51998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.703012956896801,
5.819681619202368,
12.218786084999998
],
[
8.230272674569402,
5.819681619202368,
10.182321737499999
],
[
7.0545194353452025,
2.4941492653724433,
12.218786084999998
],
[
8.2302726745694,
5.819681619202369,
14.255250432499999
],
[
... | [
[
7.054519435345203,
0,
4.072928694999999
],
[
2.351506478448399,
6.651064707659849,
4.072928695
],
[
0,
0,
8.145857389999998
]
] | [
24,
24,
24,
24,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.446677 | 0 | 0 | 227 | 227 | [
"Ag",
"Cr",
"Te"
] |
mp-1209832 | mp-1209832 | Nd3Cu4(P2O)2 | # generated using pymatgen
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.56748487
_cell_length_b 13.56748487
_cell_length_c 13.56748501
_cell_angle_alpha 163.08576481
_cell_angle_beta 163.08576054
_cell_angle_gamma 24.00884492
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99071750
_cell_length_b 3.99071750
_cell_length_c 26.54157001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.139535245146508,
1.1650122558785811,
7.664042129979658
],
[
2.7205220870300573,
2.7813458050355453,
4.729620006170694
],
[
0,
0,
0
],
[
2.3367234428316777,
0.37117865377733933,
2.1483458890537674
],
[
1.5233338893448876,
3.575179407136788,
... | [
[
3.947323780792957,
0,
-0.5869115075134211
],
[
-0.0872664486163921,
3.9463580609141276,
-0.5869112263362221
],
[
0,
0,
13.56748487
]
] | [
60,
60,
60,
29,
29,
29,
29,
15,
15,
15,
15,
8,
8
] | [
1,
1,
1
] | -1.463977 | 0 | 0 | 139 | 139 | [
"Cu",
"Nd",
"O",
"P"
] |
mp-22238 | mp-22238 | TbSnPt | # generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57884400
_cell_length_b 7.25056700
_cell_length_c 8.07082000
_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_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57884400
_cell_length_b 7.25056700
_cell_length_c 8.07082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.434133,
3.5484202392329998,
6.48249876564
],
[
1.144711,
0.076863260767,
2.44708876564
],
[
3.4341329999999997,
7.173703739233001,
5.62373123436
],
[
1.1447109999999998,
3.702146760767,
1.5883212343600002
],
[
1.1447109999999998,
4.92762309... | [
[
4.578844,
0,
2.8037333241975317e-16
],
[
-4.439691834276714e-16,
7.250567,
4.439691834276714e-16
],
[
0,
0,
8.07082
]
] | [
65,
65,
65,
65,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.062619 | 0 | 0.026532 | 62 | 62 | [
"Pt",
"Sn",
"Tb"
] |
mp-1028452 | mp-1028452 | Te3W2Se | # generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49748984
_cell_length_b 3.49748984
_cell_length_c 39.69917000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3W2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49748984
_cell_length_b 3.49748984
_cell_length_c 39.69917000
_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,
26.66998180434
],
[
0,
0,
11.752820180989998
],
[
1.7487450019400377,
1.0096383345366227,
22.896139004970003
],
[
1.7487450019400377,
1.0096383345366227,
19.211381143080004
],
[
0,
0,
30.354898462910004
],
[
0,
0,
15... | [
[
3.4974900038800736,
0,
9.90758283055877e-16
],
[
-1.7487450019400357,
3.028915003609869,
2.1415948688031942e-16
],
[
0,
0,
39.69917
]
] | [
52,
52,
52,
52,
52,
52,
74,
74,
74,
74,
34,
34
] | [
1,
1,
1
] | -0.466472 | 1.2781 | 0.041984 | 156 | 156 | [
"Se",
"Te",
"W"
] |
mp-866015 | mp-866015 | CaPrZn2 | # generated using pymatgen
data_CaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22442027
_cell_length_b 5.22442027
_cell_length_c 5.22442027
_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_CaPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38844600
_cell_length_b 7.38844600
_cell_length_c 7.38844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.016320449244237,
2.1328606438922537,
5.224420270000001
],
[
0,
0,
0
],
[
4.524480673866355,
3.1992909658383804,
7.836630405000001
],
[
1.5081602246221186,
1.0664303219461273,
2.612210135000001
]
] | [
[
4.524480673866356,
0,
2.6122101350000007
],
[
1.508160224622118,
4.265721287784507,
2.6122101350000007
],
[
0,
0,
5.22442027
]
] | [
20,
59,
30,
30
] | [
1,
1,
1
] | -0.307496 | 0 | 0 | 225 | 225 | [
"Ca",
"Pr",
"Zn"
] |
mvc-4246 | mvc-4246 | TaReO6 | # generated using pymatgen
data_TaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50785200
_cell_length_b 5.29283100
_cell_length_c 5.42421643
_cell_angle_alpha 89.92675642
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29283100
_cell_length_b 7.50785200
_cell_length_c 5.42421643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07324358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0034669998837505273,
2.7121059989945624,
1.660687322220496e-16
],
[
0.0034669998837505273,
2.7121059989945624,
3.753926
],
[
2.6533494997675007,
5.424211997989125,
4.941836780085463e-16
],
[
2.6464155,
4.596570618320856e-19,
3.753926
],
[
1.181... | [
[
5.292831,
0,
3.240924271288942e-16
],
[
0.006933999767501055,
5.424211997989125,
3.321374644440992e-16
],
[
0,
0,
7.507852
]
] | [
73,
73,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.56275 | 0.8715 | 0.036562 | 11 | 11 | [
"O",
"Re",
"Ta"
] |
mp-5177 | mp-5177 | LuSnAu | # generated using pymatgen
data_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70669083
_cell_length_b 4.70669083
_cell_length_c 4.70669083
_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_LuSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65626601
_cell_length_b 6.65626601
_cell_length_c 6.65626601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.717409217692844,
1.9214984850894394,
4.706690830000001
],
[
0,
0,
0
],
[
4.076113826539265,
2.8822477276341605,
7.060036245
]
] | [
[
4.076113826539265,
0,
2.3533454149999997
],
[
1.358704608846421,
3.8429969701788815,
2.3533454149999997
],
[
0,
0,
4.70669083
]
] | [
71,
50,
79
] | [
1,
1,
1
] | -0.815742 | 0 | 0 | 216 | 216 | [
"Au",
"Lu",
"Sn"
] |
mp-1103012 | mp-1103012 | Ta4CoP | # generated using pymatgen
data_Ta4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13331400
_cell_length_b 6.13331400
_cell_length_c 5.01108500
_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_Ta4CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13331400
_cell_length_b 6.13331400
_cell_length_c 5.01108500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5055424999999993,
4.092674565804001,
0.9759697235640004
],
[
2.5055425,
2.040639434196,
5.1573442764360005
],
[
2.5055424999999993,
5.1573442764360005,
4.092674565804001
],
[
2.5055425,
0.9759697235640001,
2.0406394341960006
],
[
5.011085,
... | [
[
5.011085,
0,
3.068404602752657e-16
],
[
-3.755571679132825e-16,
6.133314,
3.755571679132825e-16
],
[
0,
0,
6.133314
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.461641 | 0 | 0.033677 | 124 | 124 | [
"Co",
"P",
"Ta"
] |
mp-867745 | mp-867745 | Ge2N2O | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91044303
_cell_length_b 8.91044303
_cell_length_c 5.10995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.00486038
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09382000
_cell_length_b 17.55027800
_cell_length_c 5.10995800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1748917033735559,
3.2090178542939998,
0.9921062033001671
],
[
0.8599768829914543,
0.59858048012,
4.8783812145063425
],
[
2.1868638231557274,
3.1535594801199998,
3.494954841226771
],
[
2.871949002773625,
0.654038854294,
7.381229852432944
],
[
1.... | [
[
3.0468407061471794,
0,
-0.5371069742668876
],
[
1.9563825251631356e-15,
5.109958,
3.1289468542387053e-16
],
[
0,
0,
8.91044303
]
] | [
32,
32,
32,
32,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.772234 | 2.5262 | 0.046406 | 36 | 36 | [
"Ge",
"N",
"O"
] |
mp-17625 | mp-17625 | Na2Cu4S3 | # generated using pymatgen
data_Na2Cu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25062259
_cell_length_b 8.25062259
_cell_length_c 10.27452554
_cell_angle_alpha 72.42683713
_cell_angle_beta 72.42683713
_cell_angle_gamma 26.77713524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2Cu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.05277599
_cell_length_b 3.82092600
_cell_length_c 10.27452554
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.08082299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.91046299914963,
5.065188285271073,
-0.026875759689172156
],
[
7.996842020841671e-16,
2.564853961253844,
7.810345385474576
],
[
1.9104629991496305,
2.8579238839428647,
2.591672473784652
],
[
5.708767804884754e-17,
4.7721183625820505,
5.19179715200075
... | [
[
3.82092599829926,
0,
2.339642396798047e-16
],
[
-1.91046299914963,
7.6300422465249165,
-2.491055914214598
],
[
0,
0,
10.27452554
]
] | [
11,
11,
11,
11,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.666598 | 0.0001 | 0.017892 | 12 | 12 | [
"Cu",
"Na",
"S"
] |
mp-37521 | mp-37521 | Nd2USe4 | # generated using pymatgen
data_Nd2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69828792
_cell_length_b 7.69828792
_cell_length_c 7.69828792
_cell_angle_alpha 109.23708914
_cell_angle_beta 109.23708914
_cell_angle_gamma 109.94050530
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91488400
_cell_length_b 8.91488400
_cell_length_c 8.83766000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6501434847807417,
4.6938833535414695,
-1.2906291619900212
],
[
0.4585929260787021,
3.922683731858156,
1.2461087931199841
],
[
-0.8849565505477377,
3.1514841101748425,
5.095252753145375
],
[
4.1078955681100275,
0.7845367463716312,
0.022099070529586675
... | [
[
7.268440834122318,
0,
-2.536415727609105
],
[
-3.602603119911451,
6.276293970973049,
-2.6254564649884333
],
[
0,
0,
7.69828792
]
] | [
60,
60,
60,
60,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.849413 | 0 | 0.046267 | 122 | 122 | [
"Nd",
"Se",
"U"
] |
mp-38102 | mp-38102 | Na3CeF7 | # generated using pymatgen
data_Na3CeF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60284389
_cell_length_b 5.60284389
_cell_length_c 6.59856641
_cell_angle_alpha 65.61367060
_cell_angle_beta 65.61367060
_cell_angle_gamma 88.79949981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3CeF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00619200
_cell_length_b 7.84017400
_cell_length_c 6.59856641
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.30215009
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.43665708703671025,
3.8256245143852263,
5.668887256626302
],
[
2.0979420474240076,
2.5173369239513783,
8.698015194144524
],
[
3.6842525493797256,
1.1190868997149315,
5.668887256626302
],
[
0.17406473189736135,
0.2088616209875535,
6.634872908641291
],
... | [
[
5.102970486368479,
0,
2.313342143082724
],
[
-0.9198282427943913,
5.019384801796484,
2.313342143082724
],
[
0,
0,
6.59856641
]
] | [
11,
11,
11,
58,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.502984 | 2.8326 | 0 | 8 | 8 | [
"Ce",
"F",
"Na"
] |
mp-1208995 | mp-1208995 | ScTl3F6 | # generated using pymatgen
data_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54360000
_cell_length_b 6.54360000
_cell_length_c 9.45204900
_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_ScTl3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54360000
_cell_length_b 6.54360000
_cell_length_c 9.45204900
_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
],
[
3.2718,
3.2718,
4.7260245
],
[
-2.003399698725155e-16,
3.2718,
2.36301225
],
[
-2.003399698725155e-16,
3.2718,
7.089036750000001
],
[
3.2718,
0,
2.36301225
],
[
3.2718,
0,
7.089036750000001
],
[
0,
... | [
[
6.5436,
0,
4.00679939745031e-16
],
[
-4.00679939745031e-16,
6.5436,
4.00679939745031e-16
],
[
0,
0,
9.452049
]
] | [
21,
21,
81,
81,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.928868 | 3.6697 | 0 | 128 | 128 | [
"F",
"Sc",
"Tl"
] |
mp-27044 | mp-27044 | CoP2O7 | # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23566953
_cell_length_b 5.23566953
_cell_length_c 4.56061055
_cell_angle_alpha 83.15122813
_cell_angle_beta 83.15122813
_cell_angle_gamma 101.23022398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64434400
_cell_length_b 8.09330800
_cell_length_c 4.56061055
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.83224205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5591316957082972,
4.766409287534154,
-0.9052453361436474
],
[
0.10837851246527547,
1.9858823691838525,
0.5867054523654601
],
[
3.5230115701686975,
4.077274693179642,
1.875078610314135
],
[
4.13757397923372,
2.6404413579507082,
1.4405838045071493
],
... | [
[
4.528067672176856,
0,
-0.5438490093382292
],
[
-0.75130338898738,
5.080165381671572,
-1.0196559909755005
],
[
0,
0,
5.23566953
]
] | [
27,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.061277 | 0 | 0.075129 | 5 | 5 | [
"Co",
"O",
"P"
] |
mp-1188036 | mp-1188036 | ZrNiH | # generated using pymatgen
data_ZrNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39364273
_cell_length_b 5.39364273
_cell_length_c 4.06792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.12581917
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32218800
_cell_length_b 10.26297201
_cell_length_c 4.06792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.45093904407182295,
3.0509445000000004,
1.3930502375359035
],
[
2.7097747995661012,
1.0169814999999998,
2.9774497221388967
],
[
1.351021846752282,
3.0509445000000004,
4.1736046795599755
],
[
1.8096919968856429,
1.0169814999999998,
0.19689528011482427
... | [
[
3.1607138436379243,
0,
-1.0231427703252
],
[
6.54172393780848e-16,
4.067926,
2.490886277534148e-16
],
[
0,
0,
5.39364273
]
] | [
40,
40,
28,
28,
1,
1
] | [
1,
1,
1
] | -0.493864 | 0 | 0.069781 | 63 | 63 | [
"H",
"Ni",
"Zr"
] |
mp-1211354 | mp-1211354 | La6Al3Ni4SnRu | # generated using pymatgen
data_La6Al3Ni4SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59139412
_cell_length_b 9.59139412
_cell_length_c 4.27403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_La6Al3Ni4SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59139412
_cell_length_b 9.59139412
_cell_length_c 4.27403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.274036000000001,
2.6481438688220553,
3.8361630070880085e-8
],
[
4.274036000000002,
6.982318961746081,
2.5023372786907787
],
[
2.6732287822865158e-15,
6.98231896174608,
-2.502337076395781
],
[
2.1370180000000016,
4.867935465520184,
4.795692334820988
]... | [
[
4.274036,
0,
2.617092253420278e-16
],
[
3.1801588186078875e-15,
8.306390896157108,
-4.795696939671687
],
[
0,
0,
9.59139412
]
] | [
57,
57,
57,
57,
57,
57,
13,
13,
13,
28,
28,
28,
28,
50,
44
] | [
1,
1,
1
] | -0.519957 | 0 | 0.003306 | 187 | 187 | [
"Al",
"La",
"Ni",
"Ru",
"Sn"
] |
mp-647 | mp-647 | NbS | # generated using pymatgen
data_NbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31003081
_cell_length_b 3.31003081
_cell_length_c 6.66912200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31003081
_cell_length_b 3.31003081
_cell_length_c 6.66912200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | [
[
0,
0,
3.334561
],
[
0,
0,
0
],
[
4.696232291009705e-16,
1.9110473345832544,
1.6672805000000004
],
[
1.655015001249022,
0.955523667291627,
5.0018415
]
] | [
[
3.3100300024980434,
0,
9.376551865767251e-16
],
[
-1.6550150012490217,
2.866571001874881,
2.0268093182728107e-16
],
[
0,
0,
6.669122
]
] | [
41,
41,
16,
16
] | [
1,
1,
1
] | -1.15296 | 0 | 0.06573 | 194 | 194 | [
"Nb",
"S"
] |
mp-1086673 | mp-1086673 | DyTe3 | # generated using pymatgen
data_DyTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16438974
_cell_length_b 13.16438974
_cell_length_c 4.34567600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.00142102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34518000
_cell_length_b 25.96774999
_cell_length_c 4.34567600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7276044346170343,
3.259257,
4.348323902351574
],
[
3.557992927936834,
1.0864190000000002,
8.098957426223299
],
[
3.965716089815485,
3.259257,
10.535600588345376
],
[
0.3198812727383833,
1.0864190000000002,
1.9116807402294962
],
[
2.462911376272... | [
[
4.285597362553866,
0,
-0.7171084114251285
],
[
1.663771910927807e-15,
4.345676,
2.6609591017657367e-16
],
[
0,
0,
13.16438974
]
] | [
66,
66,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.241398 | 0 | 0 | 63 | 63 | [
"Dy",
"Te"
] |
mp-570340 | mp-570340 | AgAuCl4 | # generated using pymatgen
data_AgAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97006202
_cell_length_b 6.97006202
_cell_length_c 13.20699797
_cell_angle_alpha 64.71269876
_cell_angle_beta 64.71269876
_cell_angle_gamma 36.70282400
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgAuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23117599
_cell_length_b 4.38896800
_cell_length_c 13.20699797
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.74658863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.644149822517466,
1.6512200547945415,
9.598230533460843
],
[
3.759844851874165,
4.953660164383624,
3.9892584968553217
],
[
0,
0,
0
],
[
1.0444261374879482,
3.302440109589083,
6.392937154509193
],
[
2.153554410622216,
4.516126479144386,
1... | [
[
4.315142399415735,
0,
0.8016147212977766
],
[
2.0888522749758964,
6.604880219178166,
0.7707256491667188
],
[
0,
0,
12.015148659851667
]
] | [
47,
47,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.776219 | 0.8858 | 0 | 15 | 15 | [
"Ag",
"Au",
"Cl"
] |
mp-571126 | mp-571126 | Ti2BRh6 | # generated using pymatgen
data_Ti2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59671340
_cell_length_b 5.59671340
_cell_length_c 5.59671340
_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_Ti2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91494799
_cell_length_b 7.91494799
_cell_length_c 7.91494799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6156319940335921,
1.142424338883096,
2.7983566999999994
],
[
4.8468959821007775,
3.4272730166492904,
8.395070099999998
],
[
3.2312639880671856,
2.284848677766193,
5.5967134
],
[
4.899365246739012,
3.4643743894788575,
5.5967134
],
[
2.3972133587... | [
[
4.8468959821007775,
0,
2.7983567000000003
],
[
1.6156319940335926,
4.569697355532388,
2.7983567
],
[
0,
0,
5.596713399999999
]
] | [
22,
22,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.674148 | 0 | 0 | 225 | 225 | [
"Ti",
"B",
"Rh"
] |
mp-752911 | mp-752911 | LiVF3 | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36671100
_cell_length_b 5.45576600
_cell_length_c 7.83429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36671100
_cell_length_b 5.45576600
_cell_length_c 7.83429600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.06934327283099999,
0.08535545906999999,
1.958574
],
[
2.7526987728309997,
2.6425275409299998,
5.8757220000000006
],
[
2.614012227169,
2.81323845907,
1.9585740000000003
],
[
5.297367727169,
5.370410540929999,
5.8757220000000006
],
[
2.6833555,
... | [
[
5.366711,
0,
3.286162724049445e-16
],
[
-3.340693184398479e-16,
5.455766,
3.340693184398479e-16
],
[
0,
0,
7.834296
]
] | [
3,
3,
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.030558 | 2.426 | 0.035791 | 62 | 62 | [
"F",
"Li",
"V"
] |
mp-1207012 | mp-1207012 | Ho(AlGe)2 | # generated using pymatgen
data_Ho(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29212277
_cell_length_b 4.29212277
_cell_length_c 6.57146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998104
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29212277
_cell_length_b 4.29212277
_cell_length_c 6.57146000
_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,
0
],
[
6.553230550788429e-16,
2.478057999933498,
4.23752055202
],
[
2.1460620000188855,
1.2390289999667488,
2.333939447980001
],
[
6.553230550788429e-16,
2.478057999933498,
1.6839694823000007
],
[
2.1460620000188855,
1.2390289999667488,... | [
[
4.29212400003777,
0,
1.2158597737871213e-15
],
[
-2.146062000018884,
3.7170869999002467,
2.6281672059139857e-16
],
[
0,
0,
6.57146
]
] | [
67,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.402106 | 0 | 0 | 164 | 164 | [
"Al",
"Ge",
"Ho"
] |
mp-35276 | mp-35276 | K(FeAs)2 | # generated using pymatgen
data_K(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55368275
_cell_length_b 7.55368275
_cell_length_c 7.55368275
_cell_angle_alpha 151.06986620
_cell_angle_beta 151.06986620
_cell_angle_gamma 41.37318721
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77366400
_cell_length_b 3.77366400
_cell_length_c 14.13334399
_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
],
[
2.6797380535590434,
0.9114848321747767,
2.8342190516726795
],
[
0.7311355834603338,
2.73445449652433,
2.8342190516657415
],
[
2.227955372711961,
2.381498401991627,
1.0829008144338297
],
[
1.182918264307416,
1.2644409267074799,
... | [
[
3.654039288608398,
0,
-0.9426223233238517
],
[
-0.2431656515890212,
3.645939328699107,
-0.9426223233377276
],
[
0,
0,
7.55368275
]
] | [
19,
26,
26,
33,
33
] | [
1,
1,
1
] | -0.286727 | 0 | 0 | 139 | 139 | [
"As",
"Fe",
"K"
] |
mp-1597 | mp-1597 | UO2 | # generated using pymatgen
data_UO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83276341
_cell_length_b 3.83276341
_cell_length_c 3.83276341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UO2... | # generated using pymatgen
data_UO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42034600
_cell_length_b 5.42034600
_cell_length_c 5.42034600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UO2... | [
[
2.2128469865036475,
1.5647191098849467,
3.8327634100000005
],
[
3.3192704797554713,
2.3470786648274196,
5.749145115
],
[
1.106423493251824,
0.7823595549424737,
1.916381705000001
]
] | [
[
3.3192704797554717,
0,
1.9163817050000005
],
[
1.106423493251823,
3.129438219769892,
1.9163817050000003
],
[
0,
0,
3.8327634099999996
]
] | [
92,
8,
8
] | [
1,
1,
1
] | -3.750444 | 0 | 0 | 225 | 225 | [
"U",
"O"
] |
mp-1225660 | mp-1225660 | Dy3(Ga2Cu)2 | # generated using pymatgen
data_Dy3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62261693
_cell_length_b 5.62261693
_cell_length_c 15.83635523
_cell_angle_alpha 75.23026465
_cell_angle_beta 75.23026465
_cell_angle_gamma 46.43045816
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33471400
_cell_length_b 4.43271600
_cell_length_c 15.83635523
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.10482631
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.19572724680362,
3.6553174256572154,
1.9497403969551885
],
[
5.670759531235703,
3.6820187654252106,
7.205762415902847
],
[
2.741718459080965,
3.668585524718583,
11.944151369972841
],
[
3.8033875193576887,
1.5013439824710337,
4.64656349062986
],
[
... | [
[
4.386538367998439,
0,
0.6381632046122045
],
[
2.1554529813056607,
5.160676414378634,
0.5790185946748644
],
[
0,
0,
15.39494206782378
]
] | [
66,
66,
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.559507 | 0 | 0.0062 | 8 | 8 | [
"Cu",
"Dy",
"Ga"
] |
mp-1221739 | mp-1221739 | Mn4BiSb3 | # generated using pymatgen
data_Mn4BiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16427632
_cell_length_b 7.18801300
_cell_length_c 5.66327700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.95213323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn4BiSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16427632
_cell_length_b 5.66327700
_cell_length_c 7.18801300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1640083531847365,
2.8636246884960004,
0.057805751966192254
],
[
2.082212390335707,
2.850253691499,
3.542720076903715
],
[
4.1640083531847365,
5.631290811504,
0.05780575196619242
],
[
2.0822123903357066,
5.644661808501,
3.5427200769037155
],
[
2... | [
[
4.16427486677621,
0,
0.003478972366424662
],
[
-3.4677570253674127e-16,
5.663277,
3.4677570253674127e-16
],
[
0,
0,
7.188013
]
] | [
25,
25,
25,
25,
83,
51,
51,
51
] | [
1,
1,
1
] | -0.035437 | 0 | 0.059328 | 25 | 25 | [
"Bi",
"Mn",
"Sb"
] |
mp-557624 | mp-557624 | CePO4 | # generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18737136
_cell_length_b 7.18737136
_cell_length_c 6.48813600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999411
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18737136
_cell_length_b 7.18737136
_cell_length_c 6.48813600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2440680000000013,
3.112223276811589,
1.7968425200637896
],
[
5.406777837288001,
3.112223276811589,
5.390528200063789
],
[
1.0813581627120008,
2.0858271581005945e-16,
3.59368568
],
[
4.325424000000001,
2.0858271581005945e-16,
3.59368568
],
[
6.4... | [
[
6.488136,
0,
3.9728374924163555e-16
],
[
2.3830721243345425e-15,
6.224446553623178,
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],
[
0,
0,
7.18737136
]
] | [
58,
58,
58,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.405117 | 0.1685 | 0 | 181 | 181 | [
"Ce",
"O",
"P"
] |
mp-7062 | mp-7062 | Mg3Al9FeSi5 | # generated using pymatgen
data_Mg3Al9FeSi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63447981
_cell_length_b 6.63447981
_cell_length_c 7.86912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999809
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mg3Al9FeSi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63447981
_cell_length_b 6.63447981
_cell_length_c 7.86912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.929718122206486,
3.342369703290694,
3.934560000000001
],
[
5.246958122974005,
2.403258297772858,
3.934560000000002
],
[
2.7750437571220705,
2.2355956323765916e-16,
3.9345600000000007
],
[
2.4956459008174257,
2.1814642029979033e-16,
7.869120000000001
... | [
[
6.6344800015350405,
0,
1.8793952257182198e-15
],
[
-3.31724000076752,
5.745628001063552,
4.06244723166212e-16
],
[
0,
0,
7.86912
]
] | [
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.097216 | 0 | 0.015438 | 189 | 189 | [
"Al",
"Fe",
"Mg",
"Si"
] |
mp-763941 | mp-763941 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13818822
_cell_length_b 11.13818822
_cell_length_c 3.30382900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.83995423
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91336200
_cell_length_b 21.17645799
_cell_length_c 3.30382900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6405629418364722e-17,
0.10201727723730197,
-0.033305020497912785
],
[
1.6519145000000008,
5.472694919749073,
5.6384431583862895
],
[
1.6519145000000004,
3.140913688660927,
-1.025396850571684
],
[
3.303829000000001,
4.377436958144826,
2.267876204684334
... | [
[
3.303829,
0,
2.0230118048901003e-16
],
[
1.0568594613389662e-15,
6.572007810172197,
-2.145527314173381
],
[
0,
0,
11.13818822
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.835566 | 0 | 0.035884 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-1112101 | mp-1112101 | K2AgAuBr6 | # generated using pymatgen
data_K2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66076234
_cell_length_b 7.66076234
_cell_length_c 7.66076234
_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_K2AgAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83395400
_cell_length_b 10.83395400
_cell_length_c 10.83395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2114715995983745,
1.5637465644774748,
3.830381170000003
],
[
6.634414798795119,
4.691239693432415,
11.49114351
],
[
4.422943199196747,
3.127493128954945,
7.660762340000002
],
[
0,
0,
0
],
[
3.3081536346688045,
4.704043650302357,
5.72989... | [
[
6.63441479879512,
0,
3.830381170000001
],
[
2.211471599598372,
6.254986257909885,
3.8303811700000003
],
[
0,
0,
7.660762339999999
]
] | [
19,
19,
47,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.145114 | 0 | 0.048251 | 225 | 225 | [
"Ag",
"Au",
"Br",
"K"
] |
mp-9523 | mp-9523 | Rb(ThSe3)2 | # generated using pymatgen
data_Rb(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.06449074
_cell_length_b 12.06449074
_cell_length_c 12.06449074
_cell_angle_alpha 159.64022519
_cell_angle_beta 153.21822367
_cell_angle_gamma 33.87499073
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Rb(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26453800
_cell_length_b 5.58810800
_cell_length_c 23.08234199
_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
],
[
0.5985196433094703,
3.6946098991818337,
3.333145218461317
],
[
3.3664961891863525,
1.7366032476261042,
6.683466484981313
],
[
2.358357121716336,
4.644692014952946,
1.069158003203445
],
[
3.0571699474242497,
4.187660859862205,
... | [
[
4.197404403649951,
0,
-0.7537112315945004
],
[
-0.23238857115412861,
5.431213146807937,
-1.2941678049628709
],
[
0,
0,
12.06449074
]
] | [
37,
90,
90,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.796312 | 0 | 0 | 71 | 71 | [
"Rb",
"Th",
"Se"
] |
mp-13995 | mp-13995 | Hg2GeO4 | # generated using pymatgen
data_Hg2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10385473
_cell_length_b 6.73428451
_cell_length_c 6.55948717
_cell_angle_alpha 75.10797800
_cell_angle_beta 53.42581523
_cell_angle_gamma 51.46620676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73869400
_cell_length_b 11.25599800
_cell_length_c 11.66157600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.161938791641349,
1.6469326201611456,
5.048507920055347
],
[
-0.4768360183136798,
3.5331107221293174,
5.04850791815384
],
[
2.0214714332378723,
2.2380998865567023,
1.6813656644593755
],
[
5.660246243192901,
0.35192178458852874,
1.6813656663608834
],
... | [
[
6.339166289766939,
0,
-1.6857765882843352
],
[
-3.6540635164392707,
5.180043342290465,
-1.6857765935064775
],
[
0,
0,
6.73428451
]
] | [
80,
80,
80,
80,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.275841 | 1.0213 | 0 | 70 | 70 | [
"Ge",
"Hg",
"O"
] |
mp-18782 | mp-18782 | LiFeO2 | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25890817
_cell_length_b 5.25890817
_cell_length_c 5.25890817
_cell_angle_alpha 133.84779775
_cell_angle_beta 133.84779775
_cell_angle_gamma 67.32583090
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12249400
_cell_length_b 4.12249400
_cell_length_c 8.75411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5521106800908764,
1.8648159413552359,
-1.6158255895745772
],
[
0.43184956078960557,
2.7972239120328544,
1.01362849530675
],
[
2.672371799392148,
0.9324079706776182,
1.0136284955440946
],
[
0,
0,
0
],
[
2.3825923332443812,
2.8626155478324167... | [
[
3.792632918693418,
0,
-1.6158255893372326
],
[
-0.6884115585116656,
3.7296318827104726,
-1.6158255898119223
],
[
0,
0,
5.25890817
]
] | [
3,
3,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.924718 | 0 | 0.020222 | 141 | 141 | [
"Li",
"Fe",
"O"
] |
mp-623988 | mp-623988 | GdCdPd | # generated using pymatgen
data_GdCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65574108
_cell_length_b 7.65574108
_cell_length_c 3.96209400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999209
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65574108
_cell_length_b 7.65574108
_cell_length_c 3.96209400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0318764905505389e-15,
2.695201710340858,
1.5560749368689588
],
[
3.9620940000000013,
3.9348650781939414,
-2.271795774273435
],
[
2.5383666178379453e-15,
6.6300667885347995,
0.7157190067696023
],
[
1.981047000000002,
4.944982273694372,
2.854985936612493... | [
[
3.962094,
0,
2.4260828675104666e-16
],
[
2.5383666178379453e-15,
6.6300667885347995,
-3.827871455317437
],
[
0,
0,
7.65574108
]
] | [
64,
64,
64,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | -0.685276 | 0 | 0 | 189 | 189 | [
"Cd",
"Gd",
"Pd"
] |
mp-2724 | mp-2724 | TbSb | # generated using pymatgen
data_TbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40469542
_cell_length_b 4.40469542
_cell_length_c 4.40469542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22918000
_cell_length_b 6.22918000
_cell_length_c 6.22918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
2.543052086435313,
1.7982093752290063,
4.40469542
],
[
0,
0,
0
]
] | [
[
3.814578129652968,
0,
2.2023477099999997
],
[
1.2715260432176552,
3.5964187504580147,
2.2023477099999997
],
[
0,
0,
4.40469542
]
] | [
65,
51
] | [
1,
1,
1
] | -1.236714 | 0 | 0 | 225 | 225 | [
"Tb",
"Sb"
] |
mp-1102026 | mp-1102026 | BaGaGe | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40141011
_cell_length_b 4.40141011
_cell_length_c 20.47163700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40141011
_cell_length_b 4.40141011
_cell_length_c 20.47163700
_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,
10.2358185
],
[
0,
0,
0
],
[
0,
0,
15.353727750000001
],
[
0,
0,
5.11790925
],
[
2.2007049997823485,
1.2705776665378616,
12.999469023363002
],
[
5.772637923390335e-16,
2.5411553330757237,
7.472167976637001
],
[
... | [
[
4.401409999564697,
0,
1.2468179778515284e-15
],
[
-2.2007049997823485,
3.8117329996135854,
2.6950864014731496e-16
],
[
0,
0,
20.471637
]
] | [
56,
56,
56,
56,
31,
31,
31,
31,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.543791 | 0 | 0 | 194 | 194 | [
"Ba",
"Ga",
"Ge"
] |
mp-772290 | mp-772290 | LiAgO | # generated using pymatgen
data_LiAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88085690
_cell_length_b 6.88085690
_cell_length_c 6.88085690
_cell_angle_alpha 94.48786143
_cell_angle_beta 94.48786143
_cell_angle_gamma 147.51202802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34253200
_cell_length_b 9.34253200
_cell_length_c 3.84954000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.366328093551605,
4.20932456287898,
5.656522631205985
],
[
3.0253986426327244,
4.20932456287898,
3.377984380579259
],
[
2.5183964095875875,
2.39684317106001,
5.118110103283585
],
[
1.1774669586687074,
2.3968431710600107,
2.8395718526568583
],
[
... | [
[
3.6958633669098924,
0,
1.076825055548155
],
[
1.8479316853104195,
6.606167733938991,
0.5384125283146882
],
[
0,
0,
6.8808569
]
] | [
3,
3,
3,
3,
47,
47,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.257943 | 1.0933 | 0 | 139 | 139 | [
"Ag",
"Li",
"O"
] |
mp-754278 | mp-754278 | Fe3(OF2)2 | # generated using pymatgen
data_Fe3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72603773
_cell_length_b 5.72603773
_cell_length_c 7.66296301
_cell_angle_alpha 70.13144382
_cell_angle_beta 70.13144382
_cell_angle_gamma 70.36928703
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe3(OF2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35977400
_cell_length_b 6.59883800
_cell_length_c 7.66296301
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.57204933
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3695907624419004,
1.7194207928118512,
2.5580507400869736
],
[
4.404231723517302,
3.577650663886319,
5.164653304557428
],
[
2.1649393185697203,
1.8416923151994018,
6.390451816400163
],
[
4.471637689223348,
3.3489828383113767,
8.997054380870615
],
[
... | [
[
5.385194103503717,
0,
1.9460710554787946
],
[
1.3421956404369604,
5.215249408724689,
1.9460710554787946
],
[
0,
0,
7.66296301
]
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.198474 | 1.2239 | 0.079658 | 5 | 5 | [
"F",
"Fe",
"O"
] |
mp-1187335 | mp-1187335 | TbDyRh2 | # generated using pymatgen
data_TbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86087122
_cell_length_b 4.86087122
_cell_length_c 4.86087122
_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_TbDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87431000
_cell_length_b 6.87431000
_cell_length_c 6.87431000
_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
],
[
2.806425307363105,
1.9844423657299932,
4.860871220000001
],
[
4.209637961044658,
2.976663548594989,
7.291306830000001
],
[
1.4032126536815523,
0.9922211828649962,
2.43043561
]
] | [
[
4.209637961044657,
0,
2.4304356100000004
],
[
1.4032126536815526,
3.9688847314599847,
2.4304356100000004
],
[
0,
0,
4.86087122
]
] | [
65,
66,
45,
45
] | [
1,
1,
1
] | -0.860201 | 0 | 0.008076 | 225 | 225 | [
"Dy",
"Rh",
"Tb"
] |
mp-1096 | mp-1096 | CeS | # generated using pymatgen
data_CeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01819085
_cell_length_b 4.01819085
_cell_length_c 4.01819085
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS... | # generated using pymatgen
data_CeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68258000
_cell_length_b 5.68258000
_cell_length_c 5.68258000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeS... | [
[
0,
0,
0
],
[
2.319903568902791,
1.6404195452700376,
4.018190849999999
]
] | [
[
3.479855353354187,
0,
2.0090954249999995
],
[
1.159951784451395,
3.280839090540074,
2.0090954249999995
],
[
0,
0,
4.01819085
]
] | [
58,
16
] | [
1,
1,
1
] | -2.297275 | 0 | 0 | 225 | 225 | [
"Ce",
"S"
] |
mp-28044 | mp-28044 | TmCl3 | # generated using pymatgen
data_TmCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13790598
_cell_length_b 7.13790598
_cell_length_c 7.13790581
_cell_angle_alpha 55.59854599
_cell_angle_beta 55.59854599
_cell_angle_gamma 55.59854835
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65788783
_cell_length_b 6.65788783
_cell_length_c 18.04341707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.007842511329184,
2.7461441427506506,
6.674027902569808
],
[
0,
0,
0
],
[
3.9084949176611756,
4.119216214125976,
8.90214815549759
],
[
4.644875610581881,
0.5883503980077559,
8.014860554642029
],
[
6.549449272578465,
3.3344945407584063,
6... | [
[
5.889480233232249,
0,
3.1050749975698086
],
[
2.126204789426119,
5.492288285501301,
3.1050749975698086
],
[
0,
0,
7.13790581
]
] | [
69,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.705841 | 5.0228 | 0 | 167 | 167 | [
"Tm",
"Cl"
] |
mp-1188954 | mp-1188954 | Ba3Ge5 | # generated using pymatgen
data_Ba3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77279546
_cell_length_b 6.77279546
_cell_length_c 10.47586700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.33647437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67643200
_cell_length_b 10.40204600
_cell_length_c 10.47586700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.625676170245327,
4.346769536253512,
7.85690025
],
[
1.9318866380389201,
2.3161103174734405,
2.6189667500000002
],
[
5.09446282555985,
1.3999110345471553,
5.2379335
],
[
5.09446282555985,
1.3999110345471553,
10.475867
],
[
0.4630999827243972,
... | [
[
6.77279546,
0,
4.147141140684363e-16
],
[
-1.2152326517157532,
6.662879853726953,
4.147141140684363e-16
],
[
0,
0,
10.475867
]
] | [
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.549405 | 0 | 0 | 63 | 63 | [
"Ba",
"Ge"
] |
mp-1206585 | mp-1206585 | Ce2InAu2 | # generated using pymatgen
data_Ce2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09176500
_cell_length_b 8.09176500
_cell_length_c 3.88779400
_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_Ce2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09176500
_cell_length_b 8.09176500
_cell_length_c 3.88779400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9438969999999995,
5.45883413724,
1.4129516372400004
],
[
1.9438970000000002,
2.6329308627600003,
6.678813362760001
],
[
1.943897,
1.41295163724,
2.6329308627600003
],
[
1.9438969999999995,
6.678813362760001,
5.458834137240001
],
[
0,
0,
... | [
[
3.887794,
0,
2.3805872389221427e-16
],
[
-4.954777053351292e-16,
8.091765,
4.954777053351292e-16
],
[
0,
0,
8.091765
]
] | [
58,
58,
58,
58,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.67061 | 0 | 0 | 127 | 127 | [
"Au",
"Ce",
"In"
] |
mp-865931 | mp-865931 | Ti2TcPd | # generated using pymatgen
data_Ti2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42939607
_cell_length_b 4.42939607
_cell_length_c 4.42939607
_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_Ti2TcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26411200
_cell_length_b 6.26411200
_cell_length_c 6.26411200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.835969520042956,
2.71244006004728,
6.6440941050000015
],
[
1.2786565066809852,
0.9041466866824263,
2.214698035
],
[
0,
0,
0
],
[
2.5573130133619713,
1.808293373364853,
4.42939607
]
] | [
[
3.8359695200429558,
0,
2.2146980350000005
],
[
1.2786565066809854,
3.616586746729707,
2.2146980350000005
],
[
0,
0,
4.42939607
]
] | [
22,
22,
43,
46
] | [
1,
1,
1
] | -0.544904 | 0 | 0 | 225 | 225 | [
"Ti",
"Tc",
"Pd"
] |
mp-989639 | mp-989639 | Cs2KInF6 | # generated using pymatgen
data_Cs2KInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68406261
_cell_length_b 6.68406261
_cell_length_c 6.68406261
_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_Cs2KInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45269199
_cell_length_b 9.45269199
_cell_length_c 9.45269199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.788568020745719,
4.0931357008288884,
10.026093914999999
],
[
1.9295226735819064,
1.364378566942963,
3.342031305000001
],
[
3.859045347163813,
2.7287571338859253,
6.68406261
],
[
0,
0,
0
],
[
4.924199748661233,
1.2224013332668775,
8.5289... | [
[
5.7885680207457195,
0,
3.342031304999999
],
[
1.9295226735819062,
5.457514267771852,
3.3420313050000003
],
[
0,
0,
6.68406261
]
] | [
55,
55,
19,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.015724 | 5.6114 | 0 | 225 | 225 | [
"Cs",
"F",
"In",
"K"
] |
mp-2396 | mp-2396 | HoCo2 | # generated using pymatgen
data_HoCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06482768
_cell_length_b 5.06482768
_cell_length_c 5.06482768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16274800
_cell_length_b 7.16274800
_cell_length_c 7.16274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
4.386269436670601,
3.10156086278108,
7.597241519999999
],
[
0,
0,
0
],
[
2.924179624447068,
3.618487673244594,
5.064827679999999
],
[
2.1931347183353003,
1.5507804313905402,
3.7986207599999986
],
[
2.1931347183353003,
1.5507804313905402,
... | [
[
4.386269436670601,
0,
2.5324138399999994
],
[
1.462089812223533,
4.135414483708107,
2.5324138399999994
],
[
0,
0,
5.06482768
]
] | [
67,
67,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.223408 | 0 | 0 | 227 | 227 | [
"Ho",
"Co"
] |
mp-1213249 | mp-1213249 | Er5Ni2Bi | # generated using pymatgen
data_Er5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64513130
_cell_length_b 8.64513130
_cell_length_c 8.64513130
_cell_angle_alpha 128.01404106
_cell_angle_beta 128.01404106
_cell_angle_gamma 76.60228326
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57764800
_cell_length_b 7.57764800
_cell_length_c 13.56877600
_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
],
[
2.595950829540846,
3.3079381311532376,
-3.320987690164351
],
[
3.8074244051571084,
6.459179233033748,
-3.5577096993876456
],
[
1.384477253924583,
0.156697029272729,
5.560865619058943
],
[
2.7728800198912325,
1.9258948117099397,
... | [
[
6.811151886104752,
0,
-3.3209876901851434
],
[
-1.6192502270230598,
6.615876262306475,
-3.320987690143559
],
[
0,
0,
8.6451313
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | -0.466814 | 0 | 0 | 140 | 140 | [
"Bi",
"Er",
"Ni"
] |
mp-989568 | mp-989568 | Cs2NaMgF6 | # generated using pymatgen
data_Cs2NaMgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27349096
_cell_length_b 6.27349096
_cell_length_c 6.27349096
_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_Cs2NaMgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87205600
_cell_length_b 8.87205600
_cell_length_c 8.87205600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.4330025417720265,
3.8417129394907477,
9.41023644
],
[
1.8110008472573442,
1.2805709798302491,
3.1367454800000023
],
[
0,
0,
0
],
[
3.622001694514685,
2.5611419596604983,
6.273490960000001
],
[
4.451201030446709,
1.3884770128746649,
7.70... | [
[
5.433002541772026,
0,
3.136745480000001
],
[
1.8110008472573418,
5.122283919320997,
3.1367454800000005
],
[
0,
0,
6.273490959999999
]
] | [
55,
55,
11,
12,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.967959 | 0 | 0 | 225 | 225 | [
"Cs",
"Na",
"Mg",
"F"
] |
mp-1183524 | mp-1183524 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98913407
_cell_length_b 5.98913407
_cell_length_c 5.98913348
_cell_angle_alpha 64.39085246
_cell_angle_beta 64.39085246
_cell_angle_gamma 64.39085500
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38212573
_cell_length_b 6.38212573
_cell_length_c 14.16449568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9560942925128961,
0.7002035010584321,
1.5185207639579898
],
[
2.559242582208208,
1.8742823068320305,
4.0647277486349
],
[
4.471431167234003,
3.2746893089488966,
7.101769276550879
],
[
6.074579456929314,
4.448768114722495,
9.64797626122779
],
[
... | [
[
5.400782682971062,
0,
2.588681772592889
],
[
1.629891066471148,
5.148971615780927,
2.588681772592889
],
[
0,
0,
5.98913348
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.612866 | 2.1231 | 0.028861 | 167 | 167 | [
"Bi",
"O"
] |
mp-1214424 | mp-1214424 | BaNa3(PO4)2 | # generated using pymatgen
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62273941
_cell_length_b 5.62273941
_cell_length_c 7.13822300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999308
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaNa3(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62273941
_cell_length_b 5.62273941
_cell_length_c 7.13822300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
2.811369999057355,
1.6231449993819407,
2.3636726437670013
],
[
8.797629298711636e-17,
3.246289998763882,
4.774550356233001
],
[
0,
0,
3.5691115
],
[
2.811369999057355,
1.6231449993819407,
5.5626815576630015
],
[
8.797... | [
[
5.622739998114711,
0,
1.5927926085340011e-15
],
[
-2.8113699990573555,
4.869434998145822,
3.442934910448089e-16
],
[
0,
0,
7.138223
]
] | [
56,
11,
11,
11,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68439 | 0 | 0.030978 | 164 | 164 | [
"Ba",
"Na",
"O",
"P"
] |
mp-572929 | mp-572929 | U2Cu2As3O | # generated using pymatgen
data_U2Cu2As3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90872400
_cell_length_b 3.90872400
_cell_length_c 17.98260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U2Cu2As3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90872400
_cell_length_b 3.90872400
_cell_length_c 17.98260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.954362,
0,
11.25261507875
],
[
1.954362,
0,
1.26259466226
],
[
-1.1967015838376097e-16,
1.954362,
16.72001033774
],
[
-1.1967015838376097e-16,
1.954362,
6.7299899212500005
],
[
0,
0,
13.82750832349
],
[
1.9543619999999997,
1... | [
[
3.908724,
0,
2.3934031676752194e-16
],
[
-2.3934031676752194e-16,
3.908724,
2.3934031676752194e-16
],
[
0,
0,
17.982605
]
] | [
92,
92,
92,
92,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
8,
8
] | [
1,
1,
1
] | -1.0559 | 0 | 0.01804 | 129 | 129 | [
"As",
"Cu",
"O",
"U"
] |
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