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-1186647 | mp-1186647 | PmSm3 | # generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31499655
_cell_length_b 7.31499655
_cell_length_c 5.96978800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31499655
_cell_length_b 7.31499655
_cell_length_c 5.96978800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.477341000000001,
2.111657507665091,
3.657498458539777
],
[
1.492447000000001,
4.223315015330182,
3.6707955480349206e-7
],
[
1.4924469999999999,
1.0527013890636934,
1.8233324740527914
],
[
1.492447000000001,
4.229569744867885,
3.6574986426232012
],
... | [
[
5.969788,
0,
3.6554408828941397e-16
],
[
2.425387751010198e-15,
6.334972522995272,
-3.6574977243806663
],
[
0,
0,
7.314996549999999
]
] | [
61,
61,
62,
62,
62,
62,
62,
62
] | [
1,
1,
1
] | 0.027574 | 0 | 0.027574 | 194 | 194 | [
"Pm",
"Sm"
] |
mp-580597 | mp-580597 | CsCrI3 | # generated using pymatgen
data_CsCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04458400
_cell_length_b 8.28795100
_cell_length_c 14.11246600
_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_CsCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04458400
_cell_length_b 8.28795100
_cell_length_c 14.11246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.283438,
0,
9.40165428687
],
[
1.761146,
0,
4.71081171313
],
[
5.283438,
4.1439755,
2.3454212868700006
],
[
1.7611459999999999,
4.1439755,
11.76704471313
],
[
3.522292,
0,
2.1567818117311648e-16
],
[
0,
0,
0
],
[
... | [
[
7.044584,
0,
4.3135636234623295e-16
],
[
-5.074906331820052e-16,
8.287951,
5.074906331820052e-16
],
[
0,
0,
14.112466
]
] | [
55,
55,
55,
55,
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.037306 | 0 | 0.05657 | 60 | 60 | [
"Cr",
"Cs",
"I"
] |
mp-6179 | mp-6179 | KLiSO4 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21371866
_cell_length_b 5.21371866
_cell_length_c 8.81856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21371866
_cell_length_b 5.21371866
_cell_length_c 8.81856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0.08897931076000039
],
[
0,
0,
4.498261310759999
],
[
2.606858999411634,
1.5050709995367426,
1.7401848712480008
],
[
6.212172258519086e-16,
3.0101419990734857,
6.149466871248001
],
[
2.606858999411634,
1.5050709995367426,
7.12241021... | [
[
5.213717998823267,
0,
1.47692610618503e-15
],
[
-2.6068589994116333,
4.515212998610228,
3.1924819343119137e-16
],
[
0,
0,
8.818564
]
] | [
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.377483 | 5.3318 | 0.000194 | 173 | 173 | [
"K",
"Li",
"S",
"O"
] |
mp-1217112 | mp-1217112 | Ti2CrSi6 | # generated using pymatgen
data_Ti2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66678994
_cell_length_b 4.66678994
_cell_length_c 6.44267300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.58192250
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti2CrSi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62568200
_cell_length_b 8.10671200
_cell_length_c 6.44267300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.156420499660273,
2.0266779995812825,
2.1562917836970015
],
[
3.4692614989808175,
2.0266779995812825,
4.286381216303002
],
[
2.3128409993205445,
1.3854675307140597e-16,
6.551745322862785e-16
],
[
2.3128409993205454,
2.714816247559111,
1.285383227965514e... | [
[
4.625681998641089,
0,
1.310349064572557e-15
],
[
-2.312840999320543,
4.053355999162565,
2.8575846811570343e-16
],
[
0,
0,
6.442673
]
] | [
22,
22,
24,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.412595 | 0 | 0.038412 | 21 | 21 | [
"Cr",
"Si",
"Ti"
] |
mp-20419 | mp-20419 | Ca4In2N | # generated using pymatgen
data_Ca4In2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.98903524
_cell_length_b 14.98903524
_cell_length_c 14.98903524
_cell_angle_alpha 161.04840055
_cell_angle_beta 161.04840055
_cell_angle_gamma 26.92670933
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca4In2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93532000
_cell_length_b 4.93532000
_cell_length_c 29.15424399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7311674405629722,
3.2545962418198395,
4.380649972378305
],
[
-0.06404015119527948,
2.436918059420614,
-0.38368432291390536
],
[
1.4994005549888543,
4.044537715182456,
8.983371842457075
],
[
1.9820656649247304,
2.0380739156527903,
11.875167592455345
]... | [
[
4.867978670861189,
0,
-0.8125067123511869
],
[
-0.1356142265858453,
4.866089304668196,
-0.8125067126593537
],
[
0,
0,
14.98903524
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
7,
7
] | [
1,
1,
1
] | -0.690724 | 0 | 0 | 141 | 141 | [
"Ca",
"In",
"N"
] |
mp-1223239 | mp-1223239 | La2Al7Cu | # generated using pymatgen
data_La2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32712900
_cell_length_b 4.32712900
_cell_length_c 10.98884500
_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_La2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32712900
_cell_length_b 4.32712900
_cell_length_c 10.98884500
_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,
10.97710891354
],
[
2.1635645,
2.1635645,
5.47262063152
],
[
-1.3248011698369218e-16,
2.1635645,
2.63145475677
],
[
2.1635645,
0,
8.28086392665
],
[
2.1635645,
0,
2.63145475677
],
[
-1.3248011698369218e-16,
2.1635645,
... | [
[
4.327129,
0,
2.6496023396738436e-16
],
[
-2.6496023396738436e-16,
4.327129,
2.6496023396738436e-16
],
[
0,
0,
10.988845
]
] | [
57,
57,
13,
13,
13,
13,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.424428 | 0 | 0.001816 | 99 | 99 | [
"Al",
"Cu",
"La"
] |
mp-7224 | mp-7224 | ThC2 | # generated using pymatgen
data_ThC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98753222
_cell_length_b 3.98753222
_cell_length_c 6.71096069
_cell_angle_alpha 78.21459792
_cell_angle_beta 78.21459792
_cell_angle_gamma 65.10008532
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72235601
_cell_length_b 4.29087200
_cell_length_c 6.71096069
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.02279646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.037843294083117,
2.835713620488353,
5.847660605804629
],
[
3.4107432488724547,
0.7489375934840375,
2.492180260804629
],
[
4.119067794632857,
2.0346767062604405,
4.846961990854115
],
[
1.9496422309300379,
0.6074012249515522,
6.848359220755143
],
[
... | [
[
3.9034728829723506,
0,
0.8144400883046289
],
[
1.545113659983221,
3.58465121397239,
0.8144400883046289
],
[
0,
0,
6.71096069
]
] | [
90,
90,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.252931 | 0 | 0 | 15 | 15 | [
"C",
"Th"
] |
mp-1017577 | mp-1017577 | Ho3AlN | # generated using pymatgen
data_Ho3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74421200
_cell_length_b 4.74421200
_cell_length_c 4.74421200
_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_Ho3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74421200
_cell_length_b 4.74421200
_cell_length_c 4.74421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.372106,
2.372106,
2.9049920201382313e-16
],
[
2.372106,
0,
2.372106
],
[
-1.4524960100691157e-16,
2.372106,
2.372106
],
[
0,
0,
0
],
[
2.372106,
2.372106,
2.3721060000000005
]
] | [
[
4.744212,
0,
2.9049920201382313e-16
],
[
-2.9049920201382313e-16,
4.744212,
2.9049920201382313e-16
],
[
0,
0,
4.744212
]
] | [
67,
67,
67,
13,
7
] | [
1,
1,
1
] | -1.003721 | 0 | 0 | 221 | 221 | [
"Al",
"Ho",
"N"
] |
mp-1173950 | mp-1173950 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07618200
_cell_length_b 5.09806779
_cell_length_c 7.65069950
_cell_angle_alpha 106.68763382
_cell_angle_beta 98.04538866
_cell_angle_gamma 87.72456044
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07618200
_cell_length_b 5.09806779
_cell_length_c 7.65069950
_cell_angle_alpha 106.68763382
_cell_angle_beta 98.04538866
_cell_angle_gamma 87.72456044
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.521510915246688,
2.429261338548131,
3.645351089990181
],
[
0.5218922142681811,
2.454098104676371,
5.89981270858745
],
[
1.5217015647574346,
2.441679721612251,
0.9472321492888157
],
[
1.0557098258215833,
0.007398289556485336,
2.681344364460155
],
[
... | [
[
3.0459047022492034,
0,
0.4305348324354219
],
[
-0.0025015727343340893,
4.883359443224502,
1.4639294661422095
],
[
0,
0,
7.6506995
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.976759 | 1.1193 | 0.047318 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-756857 | mp-756857 | V4SnO12 | # generated using pymatgen
data_V4SnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92478617
_cell_length_b 6.92478617
_cell_length_c 5.98518651
_cell_angle_alpha 74.50036188
_cell_angle_beta 74.50036188
_cell_angle_gamma 83.00529966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V4SnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37229200
_cell_length_b 9.17748400
_cell_length_c 5.98518651
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.90509844
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.3560957121501565,
2.5781693442988507,
3.32628352996699
],
[
3.1026087752952862,
1.4143880559677606,
3.6465968388587835
],
[
1.4050712020778868,
5.2984164878138005,
4.933682172563483
],
[
4.050264837135969,
4.058928781310158,
6.806857447246184
],
[
... | [
[
5.767518091312537,
0,
1.5994350958599628
],
[
1.6865086192180005,
6.663124289082163,
0.8432833958818163
],
[
0,
0,
6.92478617
]
] | [
23,
23,
23,
23,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.231771 | 2.5092 | 0.039591 | 5 | 5 | [
"O",
"Sn",
"V"
] |
mp-9938 | mp-9938 | Hf2Si | # generated using pymatgen
data_Hf2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32811529
_cell_length_b 5.32811529
_cell_length_c 5.32811529
_cell_angle_alpha 103.77696671
_cell_angle_beta 103.77696671
_cell_angle_gamma 121.58170583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57696200
_cell_length_b 6.57696200
_cell_length_c 5.20023000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.691507886673172,
2.3253072131917873,
5.842149119840095
],
[
1.1347498923544352,
0.8647771019715993,
3.298485689016108
],
[
4.116977850455552,
2.3253072131917873,
3.2925268211204815
],
[
5.673735844774288,
3.785837324411976,
5.836190251944469
],
[
... | [
[
4.538990491266933,
0,
2.5377071005552816
],
[
2.2694952458617905,
4.650614426383575,
1.2688535504052956
],
[
0,
0,
5.32811529
]
] | [
72,
72,
72,
72,
14,
14
] | [
1,
1,
1
] | -0.72006 | 0 | 0 | 140 | 140 | [
"Hf",
"Si"
] |
mp-22758 | mp-22758 | U(SiIr)2 | # generated using pymatgen
data_U(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10490700
_cell_length_b 4.10490700
_cell_length_c 9.90075300
_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_U(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10490700
_cell_length_b 4.10490700
_cell_length_c 9.90075300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.256765304586891e-16,
2.0524535,
2.527345416804
],
[
2.0524535,
0,
7.373407583195999
],
[
-1.256765304586891e-16,
2.0524535,
8.587002282923999
],
[
2.0524535,
0,
1.313750717076
],
[
2.0524535,
2.0524535,
4.9503765
],
[
0,
0,... | [
[
4.104907,
0,
2.513530609173782e-16
],
[
-2.513530609173782e-16,
4.104907,
2.513530609173782e-16
],
[
0,
0,
9.900753
]
] | [
92,
92,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.800813 | 0 | 0 | 129 | 129 | [
"Ir",
"Si",
"U"
] |
mp-36225 | mp-36225 | Na3ZrF7 | # generated using pymatgen
data_Na3ZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49777023
_cell_length_b 5.49777023
_cell_length_c 6.33845010
_cell_angle_alpha 66.44740429
_cell_angle_beta 66.44740429
_cell_angle_gamma 89.80527585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3ZrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78822200
_cell_length_b 7.76179800
_cell_length_c 6.33845010
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.34320312
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4290689835213806,
3.766540173757572,
5.393238549207041
],
[
2.0832994219756418,
2.514592118863636,
8.361275754207774
],
[
3.6210425191757745,
1.1220410631839421,
5.393238549207041
],
[
0.19903852392355031,
0.2402442482961831,
6.363091107572735
],
[... | [
[
5.039771053718255,
0,
2.196858035462886
],
[
-0.9372373756831671,
4.9518560535943426,
2.196858035462886
],
[
0,
0,
6.3384501
]
] | [
11,
11,
11,
40,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.506473 | 6.1478 | 0.011686 | 8 | 8 | [
"F",
"Na",
"Zr"
] |
mp-1224435 | mp-1224435 | Hf2V3Ru | # generated using pymatgen
data_Hf2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24515347
_cell_length_b 5.24515347
_cell_length_c 8.25623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24515347
_cell_length_b 5.24515347
_cell_length_c 8.25623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6225769994003536,
1.5141453330388253,
4.627270153340001
],
[
1.656262016469486e-15,
3.0282906660776505,
3.628959846660001
],
[
1.656262016469486e-15,
3.0282906660776505,
0.49915515333999994
],
[
2.6225769994003536,
1.5141453330388253,
7.757074846660001... | [
[
5.245153998800705,
0,
1.485831200217962e-15
],
[
-2.622576999400351,
4.542435999116475,
3.2117302040360663e-16
],
[
0,
0,
8.25623
]
] | [
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
44,
44
] | [
1,
1,
1
] | -0.300677 | 0 | 0 | 194 | 194 | [
"Hf",
"Ru",
"V"
] |
mp-1188721 | mp-1188721 | IN4 | # generated using pymatgen
data_IN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97713500
_cell_length_b 8.99438800
_cell_length_c 9.51266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IN4... | # generated using pymatgen
data_IN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97713500
_cell_length_b 8.99438800
_cell_length_c 9.51266100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IN4... | [
[
3.18064871036,
4.301647010492,
4.9588170020460005
],
[
0.1920812103599997,
4.692740989508001,
4.553843997954
],
[
0.19208121035999998,
0.195546989508,
0.20248650204600002
],
[
3.18064871036,
8.798841010492001,
9.310174497954
],
[
2.27910548403999... | [
[
5.977135,
0,
3.659939622910807e-16
],
[
-5.507474237244682e-16,
8.994388,
5.507474237244682e-16
],
[
0,
0,
9.512661
]
] | [
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.263734 | 0 | 0 | 33 | 33 | [
"I",
"N"
] |
mp-1224771 | mp-1224771 | Fe3NiP4 | # generated using pymatgen
data_Fe3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24809800
_cell_length_b 5.04167200
_cell_length_c 5.64088288
_cell_angle_alpha 89.61723187
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04167200
_cell_length_b 3.24809800
_cell_length_c 5.64088288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38276813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6240489999999999,
5.041473789154545,
1.1652866228533554
],
[
-1.53689523534306e-16,
2.509940394917304,
3.984412781203907
],
[
-3.0770164534538884e-16,
5.025149219507579,
4.546542756600651
],
[
1.6240489999999999,
2.5282614221245545,
1.716962309773816
... | [
[
3.248098,
0,
1.9888864095084598e-16
],
[
-3.0870648495391384e-16,
5.041559495665972,
0.03368096263868
],
[
0,
0,
5.64088288
]
] | [
26,
26,
26,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.56673 | 0 | 0 | 6 | 6 | [
"Fe",
"Ni",
"P"
] |
mp-1077362 | mp-1077362 | YMnNi4 | # generated using pymatgen
data_YMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91080568
_cell_length_b 4.91080568
_cell_length_c 4.91080568
_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_YMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94492799
_cell_length_b 6.94492799
_cell_length_c 6.94492799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.252882471928915,
3.007242035490343,
7.36620852
],
[
2.835252146030961,
3.499118571783286,
4.910805679999999
],
[
2.130837298812941,
1.506732510837893,
3.6907233750125195
],
[
2.130837298812941,
1.5067325108378926,
6.1308879... | [
[
4.252882471928915,
0,
2.4554028399999996
],
[
1.4176274906429709,
4.009656047320457,
2.4554028399999996
],
[
0,
0,
4.91080568
]
] | [
39,
25,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.266213 | 0 | 0.032561 | 216 | 216 | [
"Mn",
"Ni",
"Y"
] |
mp-1225125 | mp-1225125 | Fe3Si4Ir | # generated using pymatgen
data_Fe3Si4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55003085
_cell_length_b 4.55003085
_cell_length_c 4.55003025
_cell_angle_alpha 89.79462288
_cell_angle_beta 89.79462288
_cell_angle_gamma 89.79461638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe3Si4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42317197
_cell_length_b 6.42317197
_cell_length_c 7.90908313
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8995554323900925,
3.9180041513355777,
1.6887022354139842
],
[
3.923973722327865,
1.6642935257369067,
2.9055891323930503
],
[
1.6746108177165526,
2.885542569990139,
3.934362891427438
],
[
3.785670613331929,
3.772172979696281,
3.7992638277529793
],
[... | [
[
4.550001619063151,
0,
0.016309582288656397
],
[
0.016251741190739973,
4.549972594904893,
0.016309582288656397
],
[
0,
0,
4.55003025
]
] | [
26,
26,
26,
14,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.516279 | 0 | 0.00646 | 146 | 146 | [
"Fe",
"Ir",
"Si"
] |
mp-979713 | mp-979713 | YHgPd2 | # generated using pymatgen
data_YHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81514545
_cell_length_b 4.81514545
_cell_length_c 4.81514545
_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_YHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80964400
_cell_length_b 6.80964400
_cell_length_c 6.80964400
_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
],
[
2.7800255217447023,
1.9657748982973473,
4.815145449999998
],
[
4.170038282617052,
2.948662347446022,
7.222718174999999
],
[
1.3900127608723507,
0.9828874491486737,
2.4075727249999996
]
] | [
[
4.170038282617053,
0,
2.4075727249999996
],
[
1.3900127608723498,
3.9315497965946964,
2.407572725
],
[
0,
0,
4.815145449999999
]
] | [
39,
80,
46,
46
] | [
1,
1,
1
] | -0.680157 | 0 | 0.015186 | 225 | 225 | [
"Hg",
"Pd",
"Y"
] |
mp-1104320 | mp-1104320 | Ti4GaS8 | # generated using pymatgen
data_Ti4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05143994
_cell_length_b 7.05143994
_cell_length_c 7.05143994
_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_Ti4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97224200
_cell_length_b 9.97224200
_cell_length_c 9.97224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.071154818684225,
4.808736577304671,
7.05143994
],
[
3.1613442275023123,
2.235403622824382,
5.475601770808649
],
[
3.1613442275023123,
2.235403622824382,
8.627278109191348
],
[
5.890776001048052,
2.235403622824382,
7.051439939999999
],
[
0,
... | [
[
6.106726121300218,
0,
3.525719969999999
],
[
2.035575373766739,
5.757476601627208,
3.5257199700000004
],
[
0,
0,
7.051439939999999
]
] | [
22,
22,
22,
22,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.54694 | 0 | 0.004522 | 216 | 216 | [
"Ga",
"S",
"Ti"
] |
mp-1039381 | mp-1039381 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02773837
_cell_length_b 9.02773837
_cell_length_c 5.53760700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.67630379
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18551600
_cell_length_b 17.77224601
_cell_length_c 5.53760700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3459196823945514,
1.38440175,
1.9299132984733576
],
[
2.789626105340903,
4.153205250000001,
6.535806558112066
],
[
1.3918656396299796,
1.38440175,
7.765328613323042
],
[
2.448472452543709,
1.38440175,
4.632483316143119
],
[
0.6870733351917452,
... | [
[
3.135545787735452,
0,
-0.5620185134145763
],
[
2.120110882715877e-15,
5.537607,
3.3908063437429886e-16
],
[
0,
0,
9.02773837
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.046 | 0 | 0.071073 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-570291 | mp-570291 | DyGa3 | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27100000
_cell_length_b 4.27100000
_cell_length_c 4.27100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27100000
_cell_length_b 4.27100000
_cell_length_c 4.27100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
2.1355,
2.1355,
2.6152332395791726e-16
],
[
2.1355,
0,
2.1355
],
[
-1.3076166197895863e-16,
2.1355,
2.1355
]
] | [
[
4.271,
0,
2.6152332395791726e-16
],
[
-2.6152332395791726e-16,
4.271,
2.6152332395791726e-16
],
[
0,
0,
4.271
]
] | [
66,
31,
31,
31
] | [
1,
1,
1
] | -0.537487 | 0 | 0 | 221 | 221 | [
"Dy",
"Ga"
] |
mp-13374 | mp-13374 | LaTmO3 | # generated using pymatgen
data_LaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85709000
_cell_length_b 6.05144200
_cell_length_c 8.46815100
_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_LaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85709000
_cell_length_b 6.05144200
_cell_length_c 8.46815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.7697022172,
0.289809608822,
2.1170377500000006
],
[
2.8411572172,
2.735911391178,
6.351113250000001
],
[
3.0159327828000007,
3.315530608822,
2.1170377500000006
],
[
0.08738778279999965,
5.761632391178,
6.351113250000001
],
[
-1.8527197688814643... | [
[
5.85709,
0,
3.5864332604089855e-16
],
[
-3.7054395377629286e-16,
6.051442,
3.7054395377629286e-16
],
[
0,
0,
8.468151
]
] | [
57,
57,
57,
57,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.96295 | 4.3706 | 0.020491 | 62 | 62 | [
"La",
"O",
"Tm"
] |
mp-1519364 | mp-1519364 | Ba2CeBiO6 | # generated using pymatgen
data_Ba2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29597459
_cell_length_b 6.29597459
_cell_length_c 6.29597459
_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_Ba2CeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90385265
_cell_length_b 8.90385265
_cell_length_c 8.90385265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.452473936521315,
3.855481294757131,
9.443961885
],
[
1.8174913121737717,
1.2851604315857101,
3.1479872950000005
],
[
3.6349826243475434,
2.5703208631714216,
6.29597459
],
[
0,
0,
0
],
[
2.729516885782258,
3.8508427909146175,
4.727661926... | [
[
5.452473936521316,
0,
3.147987294999999
],
[
1.8174913121737704,
5.140641726342841,
3.1479872950000005
],
[
0,
0,
6.295974589999999
]
] | [
56,
56,
58,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.864444 | 0 | 0.048131 | 225 | 225 | [
"Ba",
"Bi",
"Ce",
"O"
] |
mp-1019278 | mp-1019278 | TbGeAu | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000270
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48471018
_cell_length_b 4.48471018
_cell_length_c 7.38158900
_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,
1.8449764994270001
],
[
0,
0,
5.535770999427
],
[
6.751027514235878e-16,
2.5892486648832858,
0.32541735106500175
],
[
2.2423549984883993,
1.2946243324416429,
4.016211851065
],
[
6.751027514235878e-16,
2.5892486648832858,
3.439613789... | [
[
4.484709996976798,
0,
1.27041494662714e-15
],
[
-2.242354998488399,
3.883872997324929,
2.7460929835202753e-16
],
[
0,
0,
7.381589
]
] | [
65,
65,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.835395 | 0 | 0 | 186 | 186 | [
"Au",
"Ge",
"Tb"
] |
mp-864769 | mp-864769 | LiYb2Tl | # generated using pymatgen
data_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43979934
_cell_length_b 5.43979934
_cell_length_c 5.43979934
_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_LiYb2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69303800
_cell_length_b 7.69303800
_cell_length_c 7.69303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.140669613286549,
2.2207887810214504,
5.4397993399999995
],
[
1.5703348066432745,
1.1103943905107254,
2.7198996699999993
],
[
4.711004419929823,
3.331183171532175,
8.15969901
],
[
0,
0,
0
]
] | [
[
4.711004419929823,
0,
2.7198996699999998
],
[
1.5703348066432743,
4.4415775620429,
2.71989967
],
[
0,
0,
5.43979934
]
] | [
3,
70,
70,
81
] | [
1,
1,
1
] | -0.269358 | 0 | 0 | 225 | 225 | [
"Li",
"Yb",
"Tl"
] |
mp-23126 | mp-23126 | KAs4IO6 | # generated using pymatgen
data_KAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36329636
_cell_length_b 5.36329636
_cell_length_c 9.56356300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAs4IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36329636
_cell_length_b 5.36329636
_cell_length_c 9.56356300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.7817815
],
[
2.6816480000330416,
1.5482503332295257,
2.0534978109230018
],
[
-1.2363532420128854e-15,
3.0965006664590518,
2.0534978109230013
],
[
-1.2363532420128854e-15,
3.0965006664590518,
7.510065189077001
],
[
2.6816480000330416,
... | [
[
5.363296000066084,
0,
1.519298105398711e-15
],
[
-2.6816480000330425,
4.6447509996885765,
3.284071860076325e-16
],
[
0,
0,
9.563563
]
] | [
19,
33,
33,
33,
33,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.666315 | 2.4512 | 0 | 191 | 191 | [
"As",
"I",
"K",
"O"
] |
mp-1227074 | mp-1227074 | CeCdIn | # generated using pymatgen
data_CeCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99974596
_cell_length_b 4.99974596
_cell_length_c 7.34932100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999944
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99974596
_cell_length_b 4.99974596
_cell_length_c 7.34932100
_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,
5.439041389754001
],
[
0,
0,
1.9102796102459998
],
[
1.9983826447204335e-15,
2.886604667741288,
3.8263210881560012
],
[
2.499873001159917,
1.4433023338706445,
3.5229999118440016
],
[
2.499873001159917,
1.4433023338706445,
0.30487923... | [
[
4.999746002319834,
0,
1.4163127727251504e-15
],
[
-2.4998730011599157,
4.329907001611933,
3.0614614432319556e-16
],
[
0,
0,
7.349321
]
] | [
58,
58,
48,
48,
49,
49
] | [
1,
1,
1
] | -0.301227 | 0 | 0.011527 | 164 | 164 | [
"Cd",
"Ce",
"In"
] |
mp-971705 | mp-971705 | Tm2MgTl | # generated using pymatgen
data_Tm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28166198
_cell_length_b 5.28166198
_cell_length_c 5.28166198
_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_Tm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46939800
_cell_length_b 7.46939800
_cell_length_c 7.46939800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5740534488824185,
3.2343442112144727,
7.922492970000001
],
[
1.5246844829608064,
1.0781147370714914,
2.6408309900000004
],
[
3.0493689659216123,
2.156229474142982,
5.28166198
],
[
0,
0,
0
]
] | [
[
4.5740534488824185,
0,
2.640830990000001
],
[
1.524684482960806,
4.312458948285964,
2.6408309900000004
],
[
0,
0,
5.28166198
]
] | [
69,
69,
12,
81
] | [
1,
1,
1
] | -0.19275 | 0 | 0.025275 | 225 | 225 | [
"Tm",
"Mg",
"Tl"
] |
mvc-6611 | mvc-6611 | SnO2 | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81974883
_cell_length_b 5.81974883
_cell_length_c 5.81974883
_cell_angle_alpha 112.12975327
_cell_angle_beta 108.16399253
_cell_angle_gamma 108.15307558
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49779400
_cell_length_b 6.82804200
_cell_length_c 6.82894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
3.441659130460356,
1.1768374480810746,
-1.7995567217311217
],
[
-0.8141087079289492,
3.5305123442432236,
3.991887252022066
],
[
5.529739981269827,
2.193417170315566e-16,
1.0956384398629793
],
[
1.3137752112657037,
2.3536748961621488,
1.0961652651454725
... | [
[
5.529739981269827,
0,
-1.8142359751370207
],
[
-2.9021895587384208,
4.7073497923242975,
-1.8131823245720353
],
[
0,
0,
5.81974883
]
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.107118 | 0.6484 | 0.000364 | 74 | 74 | [
"O",
"Sn"
] |
mp-1220744 | mp-1220744 | NaYTi2O6 | # generated using pymatgen
data_NaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33532700
_cell_length_b 5.54697800
_cell_length_c 7.64367600
_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_NaYTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33532700
_cell_length_b 5.54697800
_cell_length_c 7.64367600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6386446564469996,
3.9687351785060003,
3.8218380000000005
],
[
5.306308156447001,
1.5782428214940003,
4.2155716593511134e-16
],
[
0.08854508689199996,
1.00120179411,
3.821838
],
[
2.756208586892,
4.54577620589,
4.471176151951563e-16
],
[
2.73285... | [
[
5.335327,
0,
3.2669455664772257e-16
],
[
-3.3965444263203934e-16,
5.546978,
3.3965444263203934e-16
],
[
0,
0,
7.643676
]
] | [
11,
11,
39,
39,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.429511 | 2.3324 | 0.012351 | 31 | 31 | [
"Na",
"O",
"Ti",
"Y"
] |
mp-1217300 | mp-1217300 | ThAl2Fe3 | # generated using pymatgen
data_ThAl2Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10378105
_cell_length_b 5.10378105
_cell_length_c 4.12260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.93361070
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThAl2Fe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33847800
_cell_length_b 8.70028601
_cell_length_c 4.12260500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.122605,
2.275091987269725,
1.3959918698204605
],
[
2.0613025,
2.275091987269725,
3.9478823948204607
],
[
2.0613025,
0,
2.551890525
],
[
4.122605,
3.821658568559914,
-1.1244964746603483
],
[
-4.460931532651822e-17,
0.7285254059795369,
3.... | [
[
4.122605,
0,
2.524367508699437e-16
],
[
-2.78618411997566e-16,
4.550183974539451,
-2.31179731035908
],
[
0,
0,
5.10378105
]
] | [
90,
13,
13,
26,
26,
26
] | [
1,
1,
1
] | -0.299134 | 0 | 0 | 65 | 65 | [
"Al",
"Fe",
"Th"
] |
mp-1216215 | mp-1216215 | Y4NiSn8 | # generated using pymatgen
data_Y4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41201500
_cell_length_b 4.40294200
_cell_length_c 16.90872900
_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_Y4NiSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40294200
_cell_length_b 4.41201500
_cell_length_c 16.90872900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.026185017827541e-16,
3.30901125,
15.244757887839002
],
[
2.201471,
3.30901125,
6.707726611758001
],
[
2.201471,
1.10300375,
10.193680908585
],
[
-6.753950059425137e-17,
1.10300375,
1.7081028948509978
],
[
-2.026185017827541e-16,
3.30901125... | [
[
4.402942,
0,
2.696024413565723e-16
],
[
-2.701580023770055e-16,
4.412015,
2.701580023770055e-16
],
[
0,
0,
16.908729
]
] | [
39,
39,
39,
39,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.579775 | 0 | 0.023371 | 25 | 25 | [
"Ni",
"Sn",
"Y"
] |
mvc-11726 | mvc-11726 | CaLa2MoO6 | # generated using pymatgen
data_CaLa2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84165641
_cell_length_b 5.84165641
_cell_length_c 5.84165653
_cell_angle_alpha 61.75978024
_cell_angle_beta 61.75978024
_cell_angle_gamma 61.75977915
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLa2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99634408
_cell_length_b 5.99634408
_cell_length_c 14.11581109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.399645433269663,
2.4368254260287645,
5.684920707466575
],
[
1.5928562727224347,
1.1417404378098128,
2.6635900085935593
],
[
5.2064345938168906,
3.7319104142477157,
8.70625140633959
],
[
0,
0,
0
],
[
3.7316687210513204,
1.0486244646304008,
... | [
[
5.146332925685362,
0,
2.764092442466574
],
[
1.6529579408539634,
4.873650852057529,
2.7640924424665743
],
[
0,
0,
5.84165653
]
] | [
20,
57,
57,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.169545 | 1.4213 | 0.077216 | 148 | 148 | [
"Ca",
"La",
"Mo",
"O"
] |
mp-1080033 | mp-1080033 | SiNiPd | # generated using pymatgen
data_SiNiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12699001
_cell_length_b 6.12699001
_cell_length_c 3.48715100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiNiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12699001
_cell_length_b 6.12699001
_cell_length_c 3.48715100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.771626456457199e-16,
1.7687096638373276,
3.0634950083956793
],
[
1.3543252912914402e-15,
3.5374193276746557,
6.7913575850603316e-9
],
[
1.7435755,
0,
1.067632077573373e-16
],
[
3.4871510000000003,
1.3443502290314924,
5.350829045104177
],
[
3.48... | [
[
3.487151,
0,
2.135264155146746e-16
],
[
2.03148793693716e-15,
5.306128991511984,
-3.063494994812964
],
[
0,
0,
6.12699001
]
] | [
14,
14,
14,
28,
28,
28,
46,
46,
46
] | [
1,
1,
1
] | -0.598983 | 0 | 0 | 189 | 189 | [
"Ni",
"Pd",
"Si"
] |
mp-755056 | mp-755056 | CaPbI4 | # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56889296
_cell_length_b 7.56889296
_cell_length_c 4.76919100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.49305211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPbI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65787599
_cell_length_b 10.74998799
_cell_length_c 4.76919100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3845954999999996,
3.7843063567923,
3.81701268834202
],
[
0,
0,
0
],
[
2.3845954999999996,
6.023843721516556,
6.075905529252073
],
[
-3.210572268593825e-16,
5.243262417913721,
2.3705577909702624
],
[
-1.423866398244845e-16,
2.325350295670878... | [
[
4.769191,
0,
2.9202872463361825e-16
],
[
-4.634438666838672e-16,
7.5686127135846,
0.06513241668403999
],
[
0,
0,
7.56889296
]
] | [
20,
82,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.357507 | 2.6786 | 0.050239 | 65 | 65 | [
"Ca",
"I",
"Pb"
] |
mp-1111232 | mp-1111232 | K2NaNdBr6 | # generated using pymatgen
data_K2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15655733
_cell_length_b 8.15655733
_cell_length_c 8.15655733
_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_K2NaNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53511400
_cell_length_b 11.53511400
_cell_length_c 11.53511400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3545952850680587,
1.664950293021496,
4.078278665000001
],
[
7.063785855204175,
4.9948508790644865,
12.234835995
],
[
4.709190570136118,
3.329900586042991,
8.156557329999998
],
[
0,
0,
0
],
[
3.5282621416725126,
4.999985585768164,
6.1111... | [
[
7.0637858552041735,
0,
4.078278664999999
],
[
2.3545952850680596,
6.659801172085982,
4.078278664999999
],
[
0,
0,
8.15655733
]
] | [
19,
19,
11,
60,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.065153 | 4.0289 | 0.066038 | 225 | 225 | [
"Br",
"K",
"Na",
"Nd"
] |
mp-849466 | mp-849466 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44909500
_cell_length_b 5.46224984
_cell_length_c 7.10944602
_cell_angle_alpha 72.60025969
_cell_angle_beta 72.61389556
_cell_angle_gamma 72.17775714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44909500
_cell_length_b 5.46224984
_cell_length_c 7.10944602
_cell_angle_alpha 72.60025969
_cell_angle_beta 72.61389556
_cell_angle_gamma 72.17775714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.221239975078377,
3.378381011195669,
8.14272674530474
],
[
2.261149615478517,
1.5979428405199103,
5.850614013937651
],
[
4.20239934677037,
3.3335115007881213,
4.503921072985943
],
[
2.135997620675074,
1.6782958664917706,
2.232834462480198
],
[
0... | [
[
5.200141242077277,
0,
1.6282405784993799
],
[
1.2403943556032795,
5.062564640364183,
1.6334118951758076
],
[
0,
0,
7.10944602
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.943718 | 0 | 0.055861 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1220810 | mp-1220810 | Nb10(SnGe)3 | # generated using pymatgen
data_Nb10(SnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56328620
_cell_length_b 7.94967848
_cell_length_c 7.88231144
_cell_angle_alpha 83.70326660
_cell_angle_beta 48.42054663
_cell_angle_gamma 47.87618677
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nb10(SnGe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24313000
_cell_length_b 14.86717600
_cell_length_c 15.00996800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.8690204770707348,
1.5818303585347908,
5.461857352489069
],
[
6.581109244210073,
5.846635899684435,
5.008716917266219
],
[
4.441233156788117,
4.806476231559255,
3.1850493541286027
],
[
2.9820461776643126,
2.706234879467955,
7.362391872195026
],
[
... | [
[
4.9498362594297625,
0,
1.7290266654897097
],
[
2.4749181262647024,
7.433588000351467,
0.8645133270637918
],
[
0,
0,
7.949678475405572
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
32,
32,
32
] | [
1,
1,
1
] | -0.314131 | 0 | 0.004076 | 42 | 42 | [
"Ge",
"Nb",
"Sn"
] |
mp-1212831 | mp-1212831 | DySiRh | # generated using pymatgen
data_DySiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26024500
_cell_length_b 6.93366200
_cell_length_c 7.38183300
_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_DySiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26024500
_cell_length_b 6.93366200
_cell_length_c 7.38183300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0650612499999998,
3.456492909958,
1.3967387674290004
],
[
3.19518375,
3.477169090042,
5.985094232571001
],
[
3.19518375,
0.010338090042,
5.0876552674290005
],
[
1.0650612499999996,
6.9233239099579995,
2.294177732571
],
[
1.0650612499999996,
... | [
[
4.260245,
0,
2.608647701416758e-16
],
[
-4.2456434873348174e-16,
6.933662,
4.2456434873348174e-16
],
[
0,
0,
7.381833
]
] | [
66,
66,
66,
66,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.025408 | 0 | 0 | 62 | 62 | [
"Dy",
"Rh",
"Si"
] |
mp-2606 | mp-2606 | BaPd5 | # generated using pymatgen
data_BaPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707355
_cell_length_b 5.60707355
_cell_length_c 4.42110200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60707355
_cell_length_b 5.60707355
_cell_length_c 4.42110200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.210551,
1.8098050736652446e-16,
2.803536775
],
[
4.421102000000001,
3.237245598305102,
-3.028431772320423e-7
],
[
6.197008584204979e-16,
1.6186227991525506,
2.8035366235784123
],
[
2.210551000000001,
2.427934198728826,
1.40... | [
[
4.421102,
0,
2.707144206501981e-16
],
[
1.8591025752614937e-15,
4.855868397457653,
-2.803537229264766
],
[
0,
0,
5.60707355
]
] | [
56,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.339088 | 0 | 0 | 191 | 191 | [
"Ba",
"Pd"
] |
mp-1111112 | mp-1111112 | K2LiGaF6 | # generated using pymatgen
data_K2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73351877
_cell_length_b 5.73351877
_cell_length_c 5.73351877
_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_K2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10842000
_cell_length_b 8.10842000
_cell_length_c 8.10842000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6551243026316365,
1.1703496180974866,
2.8667593850000013
],
[
4.965372907894908,
3.5110488542924574,
8.600278155000002
],
[
3.3102486052632716,
2.3406992361949728,
5.73351877
],
[
0,
0,
0
],
[
2.4445987334952934,
3.564913025115776,
4.23... | [
[
4.965372907894909,
0,
2.866759385
],
[
1.6551243026316351,
4.681398472389942,
2.8667593850000004
],
[
0,
0,
5.73351877
]
] | [
19,
19,
3,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.110233 | 6.133 | 0 | 225 | 225 | [
"F",
"Ga",
"K",
"Li"
] |
mp-861994 | mp-861994 | Ho2TlCd | # generated using pymatgen
data_Ho2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31262335
_cell_length_b 5.31262335
_cell_length_c 5.31262335
_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_Ho2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51318399
_cell_length_b 7.51318399
_cell_length_c 7.51318399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.600866781838387,
3.2533041007738497,
7.968935024999999
],
[
1.5336222606127954,
1.0844347002579493,
2.656311674999998
],
[
0,
0,
0
],
[
3.067244521225591,
2.168869400515899,
5.312623349999998
]
] | [
[
4.600866781838388,
0,
2.6563116749999995
],
[
1.5336222606127954,
4.337738801031801,
2.656311675
],
[
0,
0,
5.31262335
]
] | [
67,
67,
81,
48
] | [
1,
1,
1
] | -0.331035 | 0 | 0 | 225 | 225 | [
"Ho",
"Tl",
"Cd"
] |
mp-1211387 | mp-1211387 | LaNiAs | # generated using pymatgen
data_LaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19830854
_cell_length_b 4.19830854
_cell_length_c 16.41781100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000845
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19830854
_cell_length_b 4.19830854
_cell_length_c 16.41781100
_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,
12.31335825
],
[
0,
0,
4.10445275
],
[
0,
0,
0
],
[
0,
0,
8.2089055
],
[
2.0991540018924324,
1.2119473344523735,
14.309796903222
],
[
-6.104661224475346e-16,
2.4238946689047474,
2.108014096778001
],
[
-6.1046... | [
[
4.198308003784865,
0,
1.1892838649874997e-15
],
[
-2.0991540018924337,
3.6358420033571197,
2.570722557671999e-16
],
[
0,
0,
16.417811
]
] | [
57,
57,
57,
57,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.071652 | 0 | 0 | 194 | 194 | [
"As",
"La",
"Ni"
] |
mp-1700 | mp-1700 | AlN | # generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11229090
_cell_length_b 3.11229090
_cell_length_c 3.11229090
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN... | # generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40144400
_cell_length_b 4.40144400
_cell_length_c 4.40144400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN... | [
[
0,
0,
0
],
[
2.6953229833671344,
1.9058811590268563,
4.668436349999999
]
] | [
[
2.6953229833671344,
0,
1.5561454499999996
],
[
0.898440994455712,
2.541174878702475,
1.5561454499999994
],
[
0,
0,
3.1122908999999996
]
] | [
13,
7
] | [
1,
1,
1
] | -1.563053 | 3.4683 | 0.021344 | 216 | 216 | [
"Al",
"N"
] |
mp-752562 | mp-752562 | MnNiO2 | # generated using pymatgen
data_MnNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09443700
_cell_length_b 3.09443700
_cell_length_c 4.37408700
_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_MnNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09443700
_cell_length_b 3.09443700
_cell_length_c 4.37408700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5472185,
1.5472185,
2.1870435
],
[
0,
0,
0
],
[
1.5472185,
1.5472185,
1.894796183606569e-16
],
[
0,
0,
2.1870435
]
] | [
[
3.094437,
0,
1.894796183606569e-16
],
[
-1.894796183606569e-16,
3.094437,
1.894796183606569e-16
],
[
0,
0,
4.374087
]
] | [
25,
28,
8,
8
] | [
1,
1,
1
] | -1.52943 | 0 | 0.07267 | 123 | 123 | [
"Mn",
"Ni",
"O"
] |
mp-861955 | mp-861955 | LiPm2Ge | # generated using pymatgen
data_LiPm2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15851509
_cell_length_b 5.15851509
_cell_length_c 5.15851509
_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_LiPm2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524200
_cell_length_b 7.29524200
_cell_length_c 7.29524200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.46740511374537,
3.1589324502368106,
7.737772635000001
],
[
1.489135037915123,
1.0529774834122694,
2.5792575449999995
],
[
2.9782700758302467,
2.1059549668245405,
5.15851509
]
] | [
[
4.46740511374537,
0,
2.5792575450000004
],
[
1.4891350379151234,
4.211909933649081,
2.5792575450000004
],
[
0,
0,
5.15851509
]
] | [
3,
61,
61,
32
] | [
1,
1,
1
] | -0.426732 | 0 | 0 | 225 | 225 | [
"Li",
"Pm",
"Ge"
] |
mp-1030461 | mp-1030461 | TeMoS | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35923985
_cell_length_b 3.35923985
_cell_length_c 38.27030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999697
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35923985
_cell_length_b 3.35923985
_cell_length_c 38.27030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6796200019239622,
0.9697290010309852,
25.59212036576
],
[
5.418169615246318e-16,
1.9394580020619712,
12.67818763424
],
[
5.418169615246318e-16,
1.9394580020619712,
8.891570279488
],
[
1.6796200019239622,
0.9697290010309852,
29.378737720512
],
[
... | [
[
3.359240003847923,
0,
9.515952454167779e-16
],
[
-1.6796200019239607,
2.9091870030929563,
2.0569411649353674e-16
],
[
0,
0,
38.270308
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.801631 | 0.3008 | 0.077503 | 164 | 164 | [
"Mo",
"S",
"Te"
] |
mp-19107 | mp-19107 | LiMnVO4 | # generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30230089
_cell_length_b 6.42921100
_cell_length_c 5.30230026
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.92650721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85874182
_cell_length_b 8.83927089
_cell_length_c 6.42921100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8124076314625595,
1.6503216952791062,
1.6073027499999994
],
[
0.42438911499860255,
3.233119975059032,
4.821901820789001
],
[
5.30230089,
1.8432281247410637e-32,
3.2146055000000002
],
[
0,
0,
0
],
[
0.5521248786008294,
3.1484556621560666,
... | [
[
5.30230089,
0,
3.246722906527331e-16
],
[
-2.065511511351239,
4.883446553784692,
3.246722520763589e-16
],
[
0,
0,
6.429211
]
] | [
3,
3,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.371863 | 1.9029 | 0 | 63 | 63 | [
"Li",
"Mn",
"O",
"V"
] |
mp-1079636 | mp-1079636 | DyNiSb2 | # generated using pymatgen
data_DyNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37694700
_cell_length_b 4.37694700
_cell_length_c 9.25740600
_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_DyNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37694700
_cell_length_b 4.37694700
_cell_length_c 9.25740600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3400535333969028e-16,
2.1884735,
6.851239547292
],
[
2.1884735,
0,
2.406166452708
],
[
2.1884735,
2.1884735,
4.628703
],
[
0,
0,
4.628703
],
[
2.1884735,
2.1884735,
2.6801070667938055e-16
],
[
0,
0,
0
],
[
-1.34... | [
[
4.376947,
0,
2.6801070667938055e-16
],
[
-2.6801070667938055e-16,
4.376947,
2.6801070667938055e-16
],
[
0,
0,
9.257406
]
] | [
66,
66,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.772654 | 0 | 0.021572 | 129 | 129 | [
"Dy",
"Ni",
"Sb"
] |
mp-753567 | mp-753567 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43574100
_cell_length_b 5.43574100
_cell_length_c 9.86627608
_cell_angle_alpha 89.21483971
_cell_angle_beta 89.21483971
_cell_angle_gamma 59.66801567
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43068799
_cell_length_b 5.40844200
_cell_length_c 9.86627608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90512419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.594204466878714,
3.052252646618041,
1.6717366511660545
],
[
1.814237529795319,
3.0522526466180406,
6.604874691166055
],
[
4.438002544989814,
1.390037259310883,
8.39526518075276
],
[
0.9704394516842197,
1.3900372593108823,
3.4621271407527594
],
[
... | [
[
5.408441996674036,
0,
3.311715589800489e-16
],
[
-2.704220998337019,
4.714755634018874,
-0.07448706412140253
],
[
0,
0,
9.86627608
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.943612 | 3.2557 | 0.026872 | 9 | 9 | [
"F",
"Li",
"V"
] |
mp-1185285 | mp-1185285 | LiAcHg2 | # generated using pymatgen
data_LiAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38164546
_cell_length_b 5.38164546
_cell_length_c 5.38164546
_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_LiAcHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61079600
_cell_length_b 7.61079600
_cell_length_c 7.61079600
_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
],
[
3.1070944550141273,
2.197047558927611,
5.38164546
],
[
4.66064168252119,
3.2955713383914156,
8.072468189999999
],
[
1.5535472275070656,
1.0985237794638059,
2.6908227300000007
]
] | [
[
4.660641682521191,
0,
2.6908227299999994
],
[
1.5535472275070628,
4.39409511785522,
2.6908227299999994
],
[
0,
0,
5.38164546
]
] | [
3,
89,
80,
80
] | [
1,
1,
1
] | -0.415136 | 0 | 0 | 225 | 225 | [
"Ac",
"Hg",
"Li"
] |
mp-1104876 | mp-1104876 | Ba5Cd2(Sb2O)2 | # generated using pymatgen
data_Ba5Cd2(Sb2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01514100
_cell_length_b 9.12769065
_cell_length_c 9.53143491
_cell_angle_alpha 83.79978969
_cell_angle_beta 74.74685288
_cell_angle_gamma 74.05460065
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba5Cd2(Sb2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.55298599
_cell_length_b 5.01514100
_cell_length_c 12.46476905
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.50778801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
5.52587442927658,
3.0487348573544764,
8.330012389698739
],
[
1.6429044289292303,
5.7212462933259145,
3.5066449333124243
],
[
5.6004223040001975,
8.331683802712837,
8.056632077317744
],
[
1.5683565542056104,
0.4382973479675539,
3.780025245693419
],
[
... | [
[
4.838471999588394,
0,
1.3194043955816168
],
[
2.330306858617415,
8.76998115068039,
0.9858180174295466
],
[
0,
0,
9.53143491
]
] | [
56,
56,
56,
56,
56,
48,
48,
51,
51,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.470445 | 0 | 0 | 12 | 12 | [
"Ba",
"Cd",
"O",
"Sb"
] |
mp-643378 | mp-643378 | CuH4Pb2(ClO2)2 | # generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96630000
_cell_length_b 5.96630000
_cell_length_c 5.56247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96630000
_cell_length_b 5.96630000
_cell_length_c 5.56247000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.14230467001000002,
0,
8.713647931573343e-18
],
[
0.6732702438599999,
4.2170166378000005,
1.7492833622000006
],
[
0.67327024386,
1.7492833622000001,
4.2170166378000005
],
[
0.6732702438599998,
4.2170166378000005,
4.2170166378000005
],
[
0.673270... | [
[
5.56247,
0,
3.406030540426589e-16
],
[
-3.653305098876427e-16,
5.9663,
3.653305098876427e-16
],
[
0,
0,
5.9663
]
] | [
29,
1,
1,
1,
1,
82,
82,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.326683 | 0.2454 | 0.017948 | 99 | 99 | [
"Cl",
"Cu",
"H",
"O",
"Pb"
] |
mp-765195 | mp-765195 | WO2F | # generated using pymatgen
data_WO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68910552
_cell_length_b 5.68910552
_cell_length_c 5.50667323
_cell_angle_alpha 61.16204310
_cell_angle_beta 61.16204310
_cell_angle_gamma 57.86752719
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO... | # generated using pymatgen
data_WO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95797800
_cell_length_b 5.50475800
_cell_length_c 5.50667323
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.44428578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | [
[
-0.734132319294254,
2.29744500126881,
1.5165246279891407
],
[
0.9405612683382463,
4.59489000253762,
-1.1430995050420973
],
[
3.3286024212500194,
1.2060299687460543,
0.17444802382260985
],
[
0.8885539169737179,
1.091415032522755,
1.449563079181166
],
... | [
[
4.817651813853509,
0,
-2.663192002040757
],
[
-1.468264638588508,
4.59489000253762,
-2.6560562640217187
],
[
0,
0,
5.68910552
]
] | [
74,
74,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.3156 | 1.6563 | 0.010803 | 15 | 15 | [
"W",
"O",
"F"
] |
mp-5197 | mp-5197 | ErB2Ir3 | # generated using pymatgen
data_ErB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46347463
_cell_length_b 5.46347463
_cell_length_c 3.13609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000758
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46347463
_cell_length_b 5.46347463
_cell_length_c 3.13609400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1360940000000004,
1.5771691537046477,
2.7317375236531096
],
[
3.1360940000000013,
3.1543383074092946,
4.173062209520055e-7
],
[
1.5680470000000009,
2.365753730556971,
4.0976062854796655
],
[
1.5680470000000009,
2.36575373055697... | [
[
3.136094,
0,
1.9203037394626097e-16
],
[
1.8114901364360157e-15,
4.731507461113941,
-2.7317366890406682
],
[
0,
0,
5.46347463
]
] | [
68,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.69625 | 0 | 0 | 191 | 191 | [
"Er",
"B",
"Ir"
] |
mp-1228128 | mp-1228128 | Ba3SrSn12 | # generated using pymatgen
data_Ba3SrSn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34104100
_cell_length_b 7.35414300
_cell_length_c 12.98047200
_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_Ba3SrSn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34104100
_cell_length_b 7.35414300
_cell_length_c 12.98047200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
8.661479551440001
],
[
2.6705205,
0,
4.317720362304001
],
[
2.6705204999999994,
3.6770715,
10.819288314360001
],
[
-2.251556921355478e-16,
3.6770715,
2.1629749907760005
],
[
2.6705204999999994,
3.6770715,
4.596566861808
],
[
... | [
[
5.341041,
0,
3.270444382382389e-16
],
[
-4.503113842710956e-16,
7.354143,
4.503113842710956e-16
],
[
0,
0,
12.980472
]
] | [
56,
56,
56,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.413098 | 0 | 0.021635 | 25 | 25 | [
"Ba",
"Sn",
"Sr"
] |
mp-1186785 | mp-1186785 | PrEuZn2 | # generated using pymatgen
data_PrEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24849160
_cell_length_b 5.24849160
_cell_length_c 5.24849160
_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_PrEuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42248800
_cell_length_b 7.42248800
_cell_length_c 7.42248800
_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
],
[
3.0302180380994894,
2.1426877232139447,
5.2484915999999995
],
[
4.545327057149234,
3.2140315848209178,
7.872737399999999
],
[
1.5151090190497445,
1.071343861606972,
2.6242457999999997
]
] | [
[
4.545327057149235,
0,
2.6242457999999997
],
[
1.5151090190497443,
4.285375446427891,
2.6242457999999997
],
[
0,
0,
5.2484916
]
] | [
59,
63,
30,
30
] | [
1,
1,
1
] | -0.276111 | 0 | 0.00487 | 225 | 225 | [
"Eu",
"Pr",
"Zn"
] |
mp-32244 | mp-32244 | LiNbWO6 | # generated using pymatgen
data_LiNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77535400
_cell_length_b 4.77535400
_cell_length_c 9.43008800
_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_LiNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77535400
_cell_length_b 4.77535400
_cell_length_c 9.43008800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4620304977238775e-16,
2.387677,
4.010625856488
],
[
2.387677,
0,
5.419462143512
],
[
-1.4620304977238775e-16,
2.387677,
0.8669928606320002
],
[
2.387677,
0,
8.563095139368
],
[
2.387677,
0,
2.512184873288
],
[
-1.46203049772387... | [
[
4.775354,
0,
2.924060995447755e-16
],
[
-2.924060995447755e-16,
4.775354,
2.924060995447755e-16
],
[
0,
0,
9.430088
]
] | [
3,
3,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.560775 | 2.4802 | 0.02122 | 113 | 113 | [
"Li",
"Nb",
"O",
"W"
] |
mp-1222647 | mp-1222647 | Li2MgGa | # generated using pymatgen
data_Li2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61741294
_cell_length_b 4.61741294
_cell_length_c 4.61741294
_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_Li2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53000800
_cell_length_b 6.53000800
_cell_length_c 6.53000800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.665864603868663,
1.8850509391207193,
4.6174129399999995
],
[
3.998796905802994,
2.8275764086810797,
6.92611941
],
[
1.332932301934331,
0.9425254695603599,
2.3087064699999997
],
[
0,
0,
0
]
] | [
[
3.9987969058029926,
0,
2.3087064699999997
],
[
1.332932301934332,
3.7701018782414395,
2.3087064699999997
],
[
0,
0,
4.61741294
]
] | [
3,
3,
12,
31
] | [
1,
1,
1
] | -0.237214 | 0 | 0 | 216 | 216 | [
"Ga",
"Li",
"Mg"
] |
mp-1228437 | mp-1228437 | Ba2LaMn2O7 | # generated using pymatgen
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86810436
_cell_length_b 10.86810436
_cell_length_c 10.86810436
_cell_angle_alpha 158.74976900
_cell_angle_beta 158.74976900
_cell_angle_gamma 30.22982780
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2LaMn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00777000
_cell_length_b 4.00777000
_cell_length_c 20.98424001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.589504607855356,
2.6822993161241553,
2.9353243609358004
],
[
1.2109224831541898,
1.254315801791103,
6.45485709200603
],
[
1.900213545504773,
1.9683075589576295,
-0.738961453529085
],
[
3.4460752690438157,
3.56956512432084,
7.501298883743137
],
[
... | [
[
3.9390552618352075,
0,
-0.7389614537164412
],
[
-0.13862817082566095,
3.936615117915258,
-0.7389614533417288
],
[
0,
0,
10.86810436
]
] | [
56,
56,
57,
25,
25,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782287 | 0 | 0.059031 | 139 | 139 | [
"Ba",
"La",
"Mn",
"O"
] |
mp-1094702 | mp-1094702 | Ca5Mg | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53673066
_cell_length_b 6.53673066
_cell_length_c 6.16521100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53673066
_cell_length_b 6.53673066
_cell_length_c 6.16521100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.082605500000001,
1.8279909135859174,
1.0553913301974294
],
[
3.0826055000000014,
3.832983514618504,
4.323756893955502
],
[
3.0826055,
4.1374620296808074e-16,
4.42594842584874
],
[
7.224476500416447e-16,
1.886991476068141,
3.2683655500005573
],
[
... | [
[
6.165211,
0,
3.7751029586090263e-16
],
[
2.1673429501249336e-15,
5.6609744282044225,
-3.2683646699983275
],
[
0,
0,
6.536730659999999
]
] | [
20,
20,
20,
20,
20,
12
] | [
1,
1,
1
] | 0.007588 | 0 | 0.034109 | 189 | 189 | [
"Ca",
"Mg"
] |
mp-1226538 | mp-1226538 | CeZn2Ni3 | # generated using pymatgen
data_CeZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19330023
_cell_length_b 5.19330023
_cell_length_c 3.90093400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000298
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeZn2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19330023
_cell_length_b 5.19330023
_cell_length_c 3.90093400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.9009340000000003,
1.4991765978685607,
2.5966501929733936
],
[
3.9009340000000012,
2.9983531957371214,
1.5594678701726003e-7
],
[
1.9504670000000008,
2.248764896802841,
3.8949752894600906
],
[
1.9504670000000008,
2.2487648968028... | [
[
3.900934,
0,
2.3886331683925404e-16
],
[
1.7219101790290096e-15,
4.497529793605682,
-2.5966498810798195
],
[
0,
0,
5.19330023
]
] | [
58,
30,
30,
28,
28,
28
] | [
1,
1,
1
] | -0.327784 | 0 | 0.007114 | 191 | 191 | [
"Ce",
"Ni",
"Zn"
] |
mp-1065846 | mp-1065846 | ZrBr | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52862155
_cell_length_b 3.52862155
_cell_length_c 10.11347829
_cell_angle_alpha 76.68426343
_cell_angle_beta 76.68426343
_cell_angle_gamma 60.38151326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09997000
_cell_length_b 3.54895000
_cell_length_c 10.11347829
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.45377469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8686892080758808,
2.1889528657326283,
5.617716863603456
],
[
-0.1481941247233676,
0.8493815882959624,
3.6614832000699926
],
[
2.1115974881701116,
0.43007016529883835,
7.776710735263313
],
[
-0.39110240481759895,
2.608264288729752,
1.5024893284101377
... | [
[
3.5027091616885353,
0,
-0.42684724638634536
],
[
-1.7822140783360232,
3.038334454028591,
-0.20834290860997132
],
[
0,
0,
9.914390218669766
]
] | [
40,
40,
35,
35
] | [
1,
1,
1
] | -1.270948 | 0.0066 | 0 | 12 | 12 | [
"Br",
"Zr"
] |
mp-862288 | mp-862288 | AlFe2W | # generated using pymatgen
data_AlFe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15013274
_cell_length_b 4.15013274
_cell_length_c 4.15013274
_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_AlFe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86917401
_cell_length_b 5.86917401
_cell_length_c 5.86917401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3960802546116784,
1.6942845963031083,
4.15013274
],
[
3.5941203819175187,
2.541426894454662,
6.22519911
],
[
1.1980401273058396,
0.8471422981515542,
2.0750663700000005
],
[
0,
0,
0
]
] | [
[
3.5941203819175187,
0,
2.0750663700000005
],
[
1.1980401273058396,
3.3885691926062154,
2.0750663700000005
],
[
0,
0,
4.15013274
]
] | [
13,
26,
26,
74
] | [
1,
1,
1
] | -0.20831 | 0 | 0 | 225 | 225 | [
"Al",
"Fe",
"W"
] |
mp-863400 | mp-863400 | VF4 | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10403100
_cell_length_b 5.92242400
_cell_length_c 9.69577337
_cell_angle_alpha 87.80188350
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | # generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92242400
_cell_length_b 5.10403100
_cell_length_c 9.69577337
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.19811650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4... | [
[
4.995759190397,
2.1213722375596262,
6.069912916267629
],
[
2.660287309603,
2.1213722375596262,
1.22202623126763
],
[
2.4437436903969996,
3.796693911405595,
8.246592802986884
],
[
0.10827180960299938,
3.796693911405595,
3.3987061179868827
],
[
0.7... | [
[
5.104031,
0,
3.125317613449432e-16
],
[
-3.6237703832362805e-16,
5.918066148965221,
-0.22715433574548688
],
[
0,
0,
9.69577337
]
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.966727 | 1.9189 | 0.040768 | 14 | 14 | [
"F",
"V"
] |
mp-696746 | mp-696746 | B4C | # generated using pymatgen
data_B4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18446625
_cell_length_b 5.18446625
_cell_length_c 5.18446650
_cell_angle_alpha 65.98122530
_cell_angle_beta 65.98122530
_cell_angle_gamma 65.98121818
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4C... | # generated using pymatgen
data_B4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64590034
_cell_length_b 5.64590034
_cell_length_c 12.09461222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.5392348882460514,
0.8772768483501107,
2.8707502611985274
],
[
1.1815823258830898,
0.8772768483501111,
4.401278736834248
],
[
1.863618800397513,
3.134122401827037,
2.8707502611985274
],
[
2.566250239916744,
3.6557976853096728,
6.534244758701683
],
[... | [
[
4.7355543551485395,
0,
2.1102642599501045
],
[
1.3699307730142558,
4.533074533659783,
2.1102642599501045
],
[
0,
0,
5.1844665
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6
] | [
1,
1,
1
] | -0.029385 | 1.6401 | 0.071337 | 166 | 166 | [
"B",
"C"
] |
mp-4903 | mp-4903 | Tm(CuSi)2 | # generated using pymatgen
data_Tm(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72059189
_cell_length_b 5.72059189
_cell_length_c 5.72059189
_cell_angle_alpha 139.81900204
_cell_angle_beta 139.81900204
_cell_angle_gamma 58.12822148
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93009200
_cell_length_b 3.93009200
_cell_length_c 10.00047199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5524050657962541,
2.7433295799963515,
1.5102937595165293
],
[
2.6447688345259714,
0.9144431933321169,
1.510293759779857
],
[
1.9703415425949804,
2.254197573655775,
-0.33361280835646084
],
[
1.226832357727246,
1.403575199672693,... | [
[
3.69095071889083,
0,
-1.3500021850884791
],
[
-0.4937768185686045,
3.6577727733284684,
-1.3500021856151339
],
[
0,
0,
5.72059189
]
] | [
69,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.542241 | 0 | 0 | 139 | 139 | [
"Tm",
"Cu",
"Si"
] |
mp-1224388 | mp-1224388 | Hf3N2 | # generated using pymatgen
data_Hf3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00631620
_cell_length_b 8.00631620
_cell_length_c 8.00631665
_cell_angle_alpha 23.19574058
_cell_angle_beta 23.19574058
_cell_angle_gamma 23.19574210
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_Hf3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21920388
_cell_length_b 3.21920388
_cell_length_c 23.36279289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.633591508852499,
2.1567745684451327,
6.314130175376872
],
[
1.03021055743189,
0.611497446809721,
2.9865745560391397
],
[
0,
0,
0
],
[
2.852297395302339,
1.6930253356335936,
2.1147003032876706
],
[
1.8115046709820495,
1.0752466796212596,
... | [
[
3.1534764175097045,
0,
0.6471940407080069
],
[
1.5103256487746841,
2.7682720152548534,
0.6471940407080068
],
[
0,
0,
8.00631665
]
] | [
72,
72,
72,
7,
7
] | [
1,
1,
1
] | -1.614551 | 0 | 0 | 166 | 166 | [
"Hf",
"N"
] |
mp-23335 | mp-23335 | Ti3(BiO3)4 | # generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.84103552
_cell_length_b 16.84103552
_cell_length_c 16.84103552
_cell_angle_alpha 166.91375080
_cell_angle_beta 166.91375080
_cell_angle_gamma 18.54742871
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83810600
_cell_length_b 3.83810600
_cell_length_c 33.24183801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8814710430966417,
1.90638800782585,
-0.4373560540039327
],
[
1.400657355091209,
1.4192067396499382,
12.21168637110184
],
[
2.362284731102075,
2.3935692760017617,
3.754637040890294
],
[
2.967648039218419,
3.0069496175197283,
9.032520909074528
],
[
... | [
[
3.813105999547302,
0,
-0.43735605397433025
],
[
-0.0501639133540187,
3.8127760156517,
-0.4373560540335351
],
[
0,
0,
16.84103552
]
] | [
22,
22,
22,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.486111 | 1.4193 | 0.063962 | 139 | 139 | [
"Bi",
"O",
"Ti"
] |
mp-11374 | mp-11374 | DyTl | # generated using pymatgen
data_DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80262700
_cell_length_b 3.80262700
_cell_length_c 3.80262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80262700
_cell_length_b 3.80262700
_cell_length_c 3.80262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0,
0,
0
],
[
1.9013134999999999,
1.9013135,
1.9013135000000003
]
] | [
[
3.802627,
0,
2.3284374919506514e-16
],
[
-2.3284374919506514e-16,
3.802627,
2.3284374919506514e-16
],
[
0,
0,
3.802627
]
] | [
66,
81
] | [
1,
1,
1
] | -0.331534 | 0 | 0 | 221 | 221 | [
"Dy",
"Tl"
] |
mp-1220377 | mp-1220377 | Nb6SnGe | # generated using pymatgen
data_Nb6SnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25768300
_cell_length_b 5.25768300
_cell_length_c 5.25768300
_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_Nb6SnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25768300
_cell_length_b 5.25768300
_cell_length_c 5.25768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6097011642203635e-16,
2.6288415,
3.9021944880870003
],
[
2.6288415,
1.355488511913,
2.4396984979179957e-16
],
[
3.902194488087,
0,
2.6288415000000005
],
[
-1.6097011642203635e-16,
2.6288415,
1.3554885119130002
],
[
2.6288414999999996,
3.90... | [
[
5.257683,
0,
3.219402328440727e-16
],
[
-3.219402328440727e-16,
5.257683,
3.219402328440727e-16
],
[
0,
0,
5.257683
]
] | [
41,
41,
41,
41,
41,
41,
50,
32
] | [
1,
1,
1
] | -0.200549 | 0 | 0.041374 | 200 | 200 | [
"Ge",
"Nb",
"Sn"
] |
mp-9270 | mp-9270 | SbIrS | # generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09847700
_cell_length_b 6.11158400
_cell_length_c 6.11168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09847700
_cell_length_b 6.11158400
_cell_length_c 6.11168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.866208774351,
2.320317869856,
2.3362970189630006
],
[
2.2322682256489994,
3.791266130144,
5.392141518963
],
[
3.866208774351,
0.735474130144,
5.392141518963
],
[
2.2322682256489994,
5.376109869855999,
2.3362970189630006
],
[
4.677452578799,
... | [
[
6.098477,
0,
3.7342401688618765e-16
],
[
-3.7422658916600885e-16,
6.111584,
3.7422658916600885e-16
],
[
0,
0,
6.111689
]
] | [
51,
51,
51,
51,
77,
77,
77,
77,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.710461 | 1.3185 | 0.004433 | 29 | 29 | [
"Sb",
"Ir",
"S"
] |
mp-1120767 | mp-1120767 | NaCl | # generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79963400
_cell_length_b 6.79963469
_cell_length_c 7.09483800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92577076
_cell_length_b 3.92577076
_cell_length_c 7.09483800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-2.275157894527145,
3.9406887746838963,
3.5474190000000005
],
[
1.150497330401083,
5.888656268206659,
3.547419000000002
],
[
1.1246591841259326,
1.9479674935227627,
3.547419000000001
],
[
-1.1442799876253673,
1.9819509288465833,
7.094838
],
[
2.2... | [
[
6.799633690314112,
0,
1.926179458111614e-15
],
[
-3.399817535157121,
5.888656268206659,
4.1635754292399033e-16
],
[
0,
0,
7.094838
]
] | [
11,
11,
11,
11,
11,
11,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.050846 | 4.3847 | 0.058762 | 194 | 194 | [
"Cl",
"Na"
] |
mp-567386 | mp-567386 | Cs2Cd3Te4 | # generated using pymatgen
data_Cs2Cd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92144299
_cell_length_b 10.92144299
_cell_length_c 10.92144299
_cell_angle_alpha 143.23139082
_cell_angle_beta 104.09129505
_cell_angle_gamma 87.44794153
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs2Cd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88900800
_cell_length_b 13.43410601
_cell_length_c 15.78537401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.164256485268143,
8.975162835169375,
4.25634205111516
],
[
2.5495014883155807,
3.8598216294814622,
8.30721171654378
],
[
6.733937691338192,
6.370860781894365,
7.4459673937951605
],
[
5.11918269438563,
1.2555195762064524,
11.496837059223779
],
[
... | [
[
6.537409870101907,
0,
2.1727179890848345
],
[
2.7460293095518655,
10.230682411375827,
2.659018129398054
],
[
0,
0,
10.92144299185605
]
] | [
55,
55,
55,
55,
48,
48,
48,
48,
48,
48,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.906136 | 1.5587 | 0 | 72 | 72 | [
"Cd",
"Cs",
"Te"
] |
mp-9517 | mp-9517 | SrTiN2 | # generated using pymatgen
data_SrTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90162200
_cell_length_b 3.90162200
_cell_length_c 7.76092200
_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_SrTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90162200
_cell_length_b 3.90162200
_cell_length_c 7.76092200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1945272234457236e-16,
1.950811,
1.2540485813700002
],
[
1.950811,
0,
6.506873418630001
],
[
1.950811,
0,
3.210126884094
],
[
-1.1945272234457236e-16,
1.950811,
4.550795115906
],
[
-1.1945272234457236e-16,
1.950811,
6.392097143172
],
... | [
[
3.901622,
0,
2.3890544468914473e-16
],
[
-2.3890544468914473e-16,
3.901622,
2.3890544468914473e-16
],
[
0,
0,
7.760922
]
] | [
38,
38,
22,
22,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.542317 | 0.7925 | 0 | 129 | 129 | [
"Sr",
"Ti",
"N"
] |
mp-976259 | mp-976259 | LiTmRh2 | # generated using pymatgen
data_LiTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50594463
_cell_length_b 4.50594463
_cell_length_c 4.50594463
_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_LiTmRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37236801
_cell_length_b 6.37236801
_cell_length_c 6.37236801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.601508345084049,
1.8395441921223246,
4.50594463
],
[
0,
0,
0
],
[
3.902262517626073,
2.759316288183486,
6.758916944999999
],
[
1.3007541725420242,
0.9197720960611616,
2.2529723149999996
]
] | [
[
3.9022625176260735,
0,
2.2529723149999996
],
[
1.3007541725420237,
3.6790883842446482,
2.2529723149999996
],
[
0,
0,
4.50594463
]
] | [
3,
69,
45,
45
] | [
1,
1,
1
] | -0.564951 | 0 | 0.019981 | 225 | 225 | [
"Li",
"Tm",
"Rh"
] |
mp-1187628 | mp-1187628 | TmZrCo2 | # generated using pymatgen
data_TmZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57235044
_cell_length_b 4.57235044
_cell_length_c 4.57235044
_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_TmZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46628000
_cell_length_b 6.46628000
_cell_length_c 6.46628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6398477573633046,
1.866654250531691,
4.572350440000001
],
[
0,
0,
0
],
[
1.3199238786816518,
0.9333271252658455,
2.28617522
],
[
3.959771636044956,
2.7999813757975374,
6.858525660000001
]
] | [
[
3.9597716360449557,
0,
2.2861752200000005
],
[
1.319923878681652,
3.7333085010633837,
2.2861752200000005
],
[
0,
0,
4.57235044
]
] | [
69,
40,
27,
27
] | [
1,
1,
1
] | -0.261192 | 0 | 0.005419 | 225 | 225 | [
"Co",
"Tm",
"Zr"
] |
mp-1183321 | mp-1183321 | BaSr2Ca | # generated using pymatgen
data_BaSr2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66677951
_cell_length_b 6.66677951
_cell_length_c 6.66677951
_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_BaSr2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42825000
_cell_length_b 9.42825000
_cell_length_c 9.42825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8490669447263803,
2.7217013378570103,
6.66677951
],
[
5.773600417089571,
4.082552006785516,
10.000169264999998
],
[
1.9245334723631904,
1.3608506689285058,
3.333389755
],
[
0,
0,
0
]
] | [
[
5.773600417089572,
0,
3.333389754999999
],
[
1.9245334723631893,
5.443402675714021,
3.3333897550000002
],
[
0,
0,
6.666779509999999
]
] | [
56,
38,
38,
20
] | [
1,
1,
1
] | 0.020523 | 0 | 0.024299 | 225 | 225 | [
"Ba",
"Ca",
"Sr"
] |
mp-998971 | mp-998971 | TiFeCoSi | # generated using pymatgen
data_TiFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04775499
_cell_length_b 4.04775499
_cell_length_c 4.04775499
_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_TiFeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72439000
_cell_length_b 5.72439000
_cell_length_c 5.72439000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3369724330901507,
1.6524890548840712,
4.04775499
],
[
3.505458649635227,
2.478733582326106,
6.0716324849999985
],
[
1.1684862165450756,
0.826244527442035,
2.0238774949999994
],
[
0,
0,
0
]
] | [
[
3.5054586496352265,
0,
2.0238774949999994
],
[
1.1684862165450765,
3.3049781097681414,
2.0238774949999994
],
[
0,
0,
4.04775499
]
] | [
22,
26,
27,
14
] | [
1,
1,
1
] | -0.637907 | 0 | 0.02919 | 216 | 216 | [
"Ti",
"Fe",
"Co",
"Si"
] |
mp-19769 | mp-19769 | Tb3InN | # generated using pymatgen
data_Tb3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84845000
_cell_length_b 4.84845000
_cell_length_c 4.84845000
_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_Tb3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84845000
_cell_length_b 4.84845000
_cell_length_c 4.84845000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.424225,
2.424225,
2.968819386662992e-16
],
[
-1.484409693331496e-16,
2.424225,
2.424225
],
[
2.424225,
0,
2.424225
],
[
0,
0,
0
],
[
2.424225,
2.424225,
2.4242250000000003
]
] | [
[
4.84845,
0,
2.968819386662992e-16
],
[
-2.968819386662992e-16,
4.84845,
2.968819386662992e-16
],
[
0,
0,
4.84845
]
] | [
65,
65,
65,
49,
7
] | [
1,
1,
1
] | -1.057309 | 0 | 0 | 221 | 221 | [
"In",
"N",
"Tb"
] |
mp-2423 | mp-2423 | US | # generated using pymatgen
data_US
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86027270
_cell_length_b 3.86027270
_cell_length_c 3.86027270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US
_... | # generated using pymatgen
data_US
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45925001
_cell_length_b 5.45925001
_cell_length_c 5.45925001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US
_... | [
[
2.228729482490363,
1.575949730499321,
3.8602726999999994
],
[
0,
0,
0
]
] | [
[
3.3430942237355454,
0,
1.9301363499999995
],
[
1.1143647412451816,
3.151899460998641,
1.9301363500000002
],
[
0,
0,
3.8602727
]
] | [
92,
16
] | [
1,
1,
1
] | -1.623772 | 0 | 0 | 225 | 225 | [
"U",
"S"
] |
mp-972002 | mp-972002 | Ac3Yb | # generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95127736
_cell_length_b 7.95127736
_cell_length_c 6.39753900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95127736
_cell_length_b 7.95127736
_cell_length_c 6.39753900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.798154250000001,
5.739563878210158,
-1.989946841624478
],
[
4.7981542500000005,
2.292882471226874,
-0.0000041893366541144215
],
[
4.798154250000001,
5.7395638782101575,
1.9899378204857625
],
[
1.5993847500000005,
1.1464446786177167,
5.965584879844491
... | [
[
6.397539,
0,
3.9173628293851793e-16
],
[
2.6363556821214332e-15,
6.886008556827874,
-3.9756393217799872
],
[
0,
0,
7.95127736
]
] | [
89,
89,
89,
89,
89,
89,
70,
70
] | [
1,
1,
1
] | 0.055928 | 0 | 0.055928 | 194 | 194 | [
"Ac",
"Yb"
] |
mp-16433 | mp-16433 | Ca2Ga2O5 | # generated using pymatgen
data_Ca2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33177433
_cell_length_b 8.33177433
_cell_length_c 8.33177433
_cell_angle_alpha 141.95857599
_cell_angle_beta 140.36649303
_cell_angle_gamma 56.10271521
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43081600
_cell_length_b 5.64916000
_cell_length_c 14.70602199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3634458332057182,
4.556000073360235,
4.2173233580491045
],
[
2.9490506627188147,
0.7174594402918854,
0.4850694828055552
],
[
4.223150197137801,
2.21919832637314,
4.180990806922747
],
[
0.08934629878673238,
3.05426118727898,
0.5214020339319114
],
[
... | [
[
5.134297915529023,
0,
-1.7699568683022648
],
[
-0.6602096613090456,
5.27345951365212,
-1.9151388051334826
],
[
0,
0,
8.33177433
]
] | [
20,
20,
20,
20,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.768388 | 2.3148 | 0.033515 | 46 | 46 | [
"Ca",
"Ga",
"O"
] |
mp-10344 | mp-10344 | Ba2PrNbO6 | # generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15465400
_cell_length_b 6.18161700
_cell_length_c 10.63137520
_cell_angle_alpha 54.84412525
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18161700
_cell_length_b 6.15465400
_cell_length_c 10.63137520
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.15587475
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9842193942880004,
3.0564523349532076,
6.530548824398123
],
[
0.0931076057120005,
6.14718709991942,
2.205749028636125
],
[
6.0615463942879995,
0.03428243001300555,
6.529248108660477
],
[
3.1704346057120003,
3.1250171949792183,
2.2044483128984806
],
... | [
[
6.154654,
0,
3.768638660479727e-16
],
[
-3.7850584369293195e-16,
6.181469529932426,
0.042698772886304304
],
[
0,
0,
8.692298364410298
]
] | [
56,
56,
56,
56,
59,
59,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.355874 | 2.9817 | 0 | 14 | 14 | [
"Ba",
"Nb",
"O",
"Pr"
] |
mp-1220452 | mp-1220452 | NbCu3(SeS)2 | # generated using pymatgen
data_NbCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61866591
_cell_length_b 5.61866591
_cell_length_c 5.61475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.54106334
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NbCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83841800
_cell_length_b 8.05213200
_cell_length_c 5.61475200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.013531552320000131,
0,
8.285686118091551e-19
],
[
5.530822687104,
0,
2.8093329550000004
],
[
5.530822687104,
2.808316840263704,
5.543113433268172
],
[
2.8507499592,
0,
1.7455809063518638e-16
],
[
1.4127614392319996,
4.1681207042204305,
... | [
[
5.614752,
0,
3.4380440324031e-16
],
[
-3.4391962294205546e-16,
5.616633680527409,
-0.15110495346365524
],
[
0,
0,
5.61866591
]
] | [
41,
29,
29,
29,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.802528 | 1.6187 | 0 | 35 | 35 | [
"Cu",
"Nb",
"S",
"Se"
] |
mp-1217983 | mp-1217983 | TaCo6Mo | # generated using pymatgen
data_TaCo6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17649597
_cell_length_b 5.17649597
_cell_length_c 4.14880500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaCo6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17649597
_cell_length_b 5.17649597
_cell_length_c 4.14880500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0744025000000006,
1.4943256773441174,
2.588247973785212
],
[
2.71804522472196e-16,
0.7099376917237397,
1.2296481416176424
],
[
2.7180452247219593e-16,
0.7099376917237397,
3.9468478177263138
],
[
1.1727295093403582e-15,
3.0631016485848734,
2.58824796201... | [
[
4.148805,
0,
2.5404103817682677e-16
],
[
1.7163385542847501e-15,
4.482977032032353,
-2.5882480186443666
],
[
0,
0,
5.176495970000001
]
] | [
73,
27,
27,
27,
27,
27,
27,
42
] | [
1,
1,
1
] | -0.142586 | 0 | 0.003103 | 187 | 187 | [
"Co",
"Mo",
"Ta"
] |
mp-1185765 | mp-1185765 | Mg2IrAu | # generated using pymatgen
data_Mg2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52473669
_cell_length_b 4.52473669
_cell_length_c 4.52473669
_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_Mg2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39894399
_cell_length_b 6.39894399
_cell_length_c 6.39894399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9185369189755144,
2.7708240277374276,
6.787105035
],
[
1.3061789729918383,
0.9236080092458097,
2.262368344999999
],
[
0,
0,
0
],
[
2.612357945983677,
1.847216018491618,
4.524736689999999
]
] | [
[
3.918536918975515,
0,
2.2623683449999996
],
[
1.3061789729918376,
3.694432036983237,
2.2623683449999996
],
[
0,
0,
4.52473669
]
] | [
12,
12,
77,
79
] | [
1,
1,
1
] | -0.441901 | 0 | 0.038467 | 225 | 225 | [
"Au",
"Ir",
"Mg"
] |
mp-862882 | mp-862882 | CaPmAu2 | # generated using pymatgen
data_CaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18198962
_cell_length_b 5.18198962
_cell_length_c 5.18198962
_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_CaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32844000
_cell_length_b 7.32844000
_cell_length_c 7.32844000
_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
],
[
2.9918231020448474,
2.115538403566483,
5.1819896199999995
],
[
4.48773465306727,
3.173307605349725,
7.77298443
],
[
1.4959115510224232,
1.0577692017832414,
2.5909948099999998
]
] | [
[
4.487734653067271,
0,
2.59099481
],
[
1.4959115510224226,
4.231076807132967,
2.5909948099999998
],
[
0,
0,
5.18198962
]
] | [
20,
61,
79,
79
] | [
1,
1,
1
] | -0.814345 | 0 | 0 | 225 | 225 | [
"Ca",
"Pm",
"Au"
] |
mp-1225624 | mp-1225624 | Eu2MgGa3 | # generated using pymatgen
data_Eu2MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95717686
_cell_length_b 5.95717686
_cell_length_c 7.65333336
_cell_angle_alpha 50.70424036
_cell_angle_beta 50.70424036
_cell_angle_gamma 46.56947569
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94395001
_cell_length_b 4.70975400
_cell_length_c 7.65333336
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.58900918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.749872591293847,
1.6128121743252635,
6.889824225410108
],
[
1.6773146139617523,
3.865011576578185,
2.07514063241367
],
[
2.984458378287288,
3.990373472002524,
5.022197044273044
],
[
3.4532749410247296,
1.4424984912378596,
3.9179270588920048
],
[
... | [
[
4.33523595854039,
0,
1.840519481327164
],
[
2.092383951123824,
5.468587306942022,
1.0974690923900845
],
[
0,
0,
6.0259570741874375
]
] | [
63,
63,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.438976 | 0 | 0.013954 | 8 | 8 | [
"Eu",
"Ga",
"Mg"
] |
mp-1285209 | mp-1285209 | Li2TiFeO4 | # generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30904712
_cell_length_b 7.79759554
_cell_length_c 5.36164050
_cell_angle_alpha 94.46200742
_cell_angle_beta 66.10320881
_cell_angle_gamma 73.94140138
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00953131
_cell_length_b 4.30904712
_cell_length_c 5.34761766
_cell_angle_alpha 113.55539674
_cell_angle_beta 111.97944089
_cell_angle_gamma 90.14200847
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7302851022032761,
1.808641001129718,
5.907916224813828
],
[
-1.5143709737580417,
4.202099186928986,
2.390439341784408
],
[
1.7688510988360622,
4.520037412804104,
-1.4144536294093406
],
[
0.8706541491577656,
2.126306413148105,
3.2907717136741805
],
... | [
[
4.14162417965678,
0,
-1.1894688885643838
],
[
-2.3464626714643906,
4.78620801281264,
-0.42818276393461896
],
[
0,
0,
7.796241577246067
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.570144 | 1.7526 | 0.036704 | 1 | 1 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-11230 | mp-11230 | Y2Al | # generated using pymatgen
data_Y2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11495600
_cell_length_b 6.60678000
_cell_length_c 9.49106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2... | # generated using pymatgen
data_Y2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11495600
_cell_length_b 6.60678000
_cell_length_c 9.49106200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2... | [
[
3.836217,
4.53536287338,
4.055644685344
],
[
1.2787389999999998,
2.07141712662,
5.435417314656
],
[
3.8362170000000004,
1.23197287338,
0.6898863146560003
],
[
1.2787389999999998,
5.3748071266199995,
8.801175685344
],
[
3.8362170000000004,
3.4... | [
[
5.114956,
0,
3.1320072465897746e-16
],
[
-4.045485989835375e-16,
6.60678,
4.045485989835375e-16
],
[
0,
0,
9.491062
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.314702 | 0 | 0 | 62 | 62 | [
"Y",
"Al"
] |
mp-1225192 | mp-1225192 | GdFe11W | # generated using pymatgen
data_GdFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71303800
_cell_length_b 6.47023057
_cell_length_c 6.47023057
_cell_angle_alpha 98.13079017
_cell_angle_beta 111.35893788
_cell_angle_gamma 68.64106212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71303800
_cell_length_b 8.47855399
_cell_length_c 8.56486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.375860686053034,
0.03661712829751287,
1.750982209407981
],
[
1.685649675820746,
1.3835092305636567,
2.1598690460117846
],
[
4.872388130668035,
4.652164875338251,
6.951546354786755
],
[
2.6814321525176346,
1.333889014744993,
6.083785609571021
],
[
... | [
[
4.389332753628809,
0,
1.7165328914312568
],
[
2.1724383031146384,
6.025527118234799,
0.9151056745206811
],
[
0,
0,
6.47023057
]
] | [
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74
] | [
1,
1,
1
] | 0.006897 | 0 | 0.016447 | 44 | 44 | [
"Fe",
"Gd",
"W"
] |
mp-510503 | mp-510503 | Nd5Sn3 | # generated using pymatgen
data_Nd5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30897986
_cell_length_b 9.30897986
_cell_length_c 6.85893300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30897986
_cell_length_b 9.30897986
_cell_length_c 6.85893300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.858933000000002,
5.3745420827508275,
-9.474149045351894e-8
],
[
3.429466500000001,
2.6872710413754137,
4.654489882629257
],
[
6.858933000000001,
2.6872710413754137,
4.654489882629257
],
[
3.4294665000000024,
5.3745420827508275,
-9.474149089760815e-8
... | [
[
6.858933,
0,
4.1998851720080766e-16
],
[
3.0865205383628208e-15,
8.06181312412624,
-4.654490072112235
],
[
0,
0,
9.30897986
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.689022 | 0 | 0 | 193 | 193 | [
"Nd",
"Sn"
] |
mp-843 | mp-843 | Th2Fe17 | # generated using pymatgen
data_Th2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45619395
_cell_length_b 6.45619395
_cell_length_c 6.45619362
_cell_angle_alpha 82.52092726
_cell_angle_beta 82.52092726
_cell_angle_gamma 82.52093066
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51550175
_cell_length_b 8.51550175
_cell_length_c 12.55390952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4366405426744016,
2.170449471110638,
2.7774326936971385
],
[
4.701878113886128,
4.1882209077543475,
5.359489742772212
],
[
0,
0,
3.22809681
],
[
0.36862548553173125,
3.1793351894324924,
0.4201822041173377
],
[
3.937884813811996,
6.358670378... | [
[
6.401267685497067,
0,
0.8403644082346753
],
[
0.7372509710634625,
6.358670378864985,
0.8403644082346754
],
[
0,
0,
6.45619362
]
] | [
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.017929 | 0 | 0.01624 | 166 | 166 | [
"Fe",
"Th"
] |
mp-1186967 | mp-1186967 | Sc3Hg | # generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47843800
_cell_length_b 4.47843800
_cell_length_c 4.47843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sc3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47843800
_cell_length_b 4.47843800
_cell_length_c 4.47843800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.3711261904699686e-16,
2.239219,
2.239219
],
[
2.239219,
0,
2.239219
],
[
2.239219,
2.239219,
2.742252380939937e-16
],
[
0,
0,
0
]
] | [
[
4.478438,
0,
2.742252380939937e-16
],
[
-2.742252380939937e-16,
4.478438,
2.742252380939937e-16
],
[
0,
0,
4.478438
]
] | [
21,
21,
21,
80
] | [
1,
1,
1
] | -0.21756 | 0 | 0.00654 | 221 | 221 | [
"Hg",
"Sc"
] |
mp-1208011 | mp-1208011 | TlSbCl6 | # generated using pymatgen
data_TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57011100
_cell_length_b 6.94012792
_cell_length_c 12.42191586
_cell_angle_alpha 100.54271425
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.25147107
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22682013
_cell_length_b 6.57011100
_cell_length_c 12.42191586
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.98826615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.836926033066,
0,
9.316436895
],
[
0.7331849669339999,
0,
3.105478965
],
[
1.6425274998536648,
2.9900387827164883,
-0.6349123822051862
],
[
-1.6425280001463352,
2.9900387827164883,
5.576045547794814
],
[
2.490554895539178,
0.9158428990684949... | [
[
6.570111,
0,
4.023032703096408e-16
],
[
-3.2850560002926703,
5.9800775654329765,
-1.2698247644103728
],
[
0,
0,
12.42191586
]
] | [
81,
81,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.252688 | 2.063 | 0 | 15 | 15 | [
"Cl",
"Sb",
"Tl"
] |
mp-1224109 | mp-1224109 | K2U2O7 | # generated using pymatgen
data_K2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03509100
_cell_length_b 6.98762800
_cell_length_c 7.18253927
_cell_angle_alpha 71.12120921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98762800
_cell_length_b 4.03509100
_cell_length_c 7.18253927
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87879079
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.035091,
3.299828460631687,
2.4953728816008414
],
[
2.0175454999999998,
6.603445442519072,
1.3231805189912478
],
[
4.035091,
0.1227599897984691,
-0.021868266345056245
],
[
2.0175455,
3.2291093971920137,
-1.0249407534818225
],
[
2.0175455,
2.... | [
[
4.035091,
0,
2.4707806387091464e-16
],
[
-4.048516954005949e-16,
6.61172994013406,
-2.260967108367317
],
[
0,
0,
7.18253927
]
] | [
19,
19,
92,
92,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.26718 | 1.5075 | 0.061436 | 6 | 6 | [
"K",
"O",
"U"
] |
mp-1102915 | mp-1102915 | Mg2Pb | # generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51913700
_cell_length_b 7.78107800
_cell_length_c 8.75552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51913700
_cell_length_b 7.78107800
_cell_length_c 8.75552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.12978425,
0.25700900633999996,
2.8156007647599997
],
[
1.1297842499999997,
4.14754800634,
1.5621602352400001
],
[
3.389352749999999,
7.52406899366,
5.93992123524
],
[
3.389352749999999,
3.63352999366,
7.19336176476
],
[
1.12978425,
1.023647... | [
[
4.519137,
0,
2.767173330979186e-16
],
[
-4.764536133307944e-16,
7.781078,
4.764536133307944e-16
],
[
0,
0,
8.755522
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.030398 | 0 | 0.026028 | 62 | 62 | [
"Mg",
"Pb"
] |
mp-547017 | mp-547017 | LiAlAs2O7 | # generated using pymatgen
data_LiAlAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26818476
_cell_length_b 5.26818476
_cell_length_c 4.70739850
_cell_angle_alpha 81.08249981
_cell_angle_beta 81.08249981
_cell_angle_gamma 101.24386651
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiAlAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68463800
_cell_length_b 8.14436600
_cell_length_c 4.70739850
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.14230909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.7446540456404817,
3.823342535732213,
0.5224074263938798
],
[
-0.37332964384772266,
1.9168191128876073,
2.888906258649909
],
[
1.9534624637706866,
4.163597340463674,
2.6615366781845533
],
[
1.6368049228492998,
1.2800382913807222,
0.3881401639139255
]... | [
[
4.650498129317303,
0,
-0.729703903661283
],
[
-0.9878039679623501,
5.071768494089277,
-1.0272187346118056
],
[
0,
0,
5.26818476
]
] | [
3,
13,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.216198 | 3.0703 | 0.020457 | 5 | 5 | [
"Al",
"As",
"Li",
"O"
] |
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