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-1228994 | mp-1228994 | AlGa2Bi(BO3)4 | # generated using pymatgen
data_AlGa2Bi(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04214397
_cell_length_b 6.04214397
_cell_length_c 6.06103193
_cell_angle_alpha 76.06324192
_cell_angle_beta 76.06324192
_cell_angle_gamma 103.95345280
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_AlGa2Bi(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44369800
_cell_length_b 9.51952599
_cell_length_c 6.06103193
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.01693707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.5758650950528232,
3.086323254184315,
1.575261023821013
],
[
1.3847786319114843,
5.548005003228693,
3.466693706538147
],
[
-0.8190742563242648,
2.485776359096557,
-0.3161716588961225
],
[
5.859879911428385,
0.0031640510315465043,
1.575261023821013
],
... | [
[
5.864276324524748,
0,
-1.455254941178988
],
[
-1.8622844775189993,
5.560722375301006,
-1.455254941178988
],
[
0,
0,
6.06103193
]
] | [
13,
31,
31,
83,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.626393 | 3.9445 | 0.018005 | 5 | 5 | [
"Al",
"B",
"Bi",
"Ga",
"O"
] |
mp-1183783 | mp-1183783 | DyErRu2 | # generated using pymatgen
data_DyErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79209518
_cell_length_b 4.79209518
_cell_length_c 4.79209518
_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_DyErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77704600
_cell_length_b 6.77704600
_cell_length_c 6.77704600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7667174421553082,
1.9563646649751174,
4.792095179999999
],
[
0,
0,
0
],
[
1.3833587210776541,
0.9781823324875587,
2.3960475899999993
],
[
4.150076163232963,
2.934546997462676,
7.188142769999999
]
] | [
[
4.150076163232962,
0,
2.3960475899999993
],
[
1.383358721077655,
3.912729329950235,
2.3960475899999993
],
[
0,
0,
4.79209518
]
] | [
66,
68,
44,
44
] | [
1,
1,
1
] | -0.35543 | 0 | 0.007821 | 225 | 225 | [
"Dy",
"Er",
"Ru"
] |
mp-8352 | mp-8352 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27563036
_cell_length_b 5.27563036
_cell_length_c 5.27563036
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46086801
_cell_length_b 7.46086801
_cell_length_c 7.46086801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.5229433042454805,
1.0768835377946262,
2.6378151799999996
],
[
3.0458866084909615,
2.1537670755892533,
5.275630359999998
],
[
3.0458866084909615,
3.7690923822811944,
5.275630359999998
],
[
2.2844149563682214,
1.6153253066919406,
3.956722769999999
],
... | [
[
4.568829912736444,
0,
2.6378151799999996
],
[
1.52294330424548,
4.307534151178508,
2.637815179999999
],
[
0,
0,
5.275630359999999
]
] | [
14,
14,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.254803 | 5.4671 | 0.012377 | 227 | 227 | [
"Si",
"O"
] |
mp-14037 | mp-14037 | NaTl2RhF6 | # generated using pymatgen
data_NaTl2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13232416
_cell_length_b 6.13232416
_cell_length_c 6.13232416
_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_NaTl2RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67241600
_cell_length_b 8.67241600
_cell_length_c 8.67241600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5404990045340448,
2.503510854890245,
6.1323241600000005
],
[
5.310748506801068,
3.7552662823353673,
9.198486240000001
],
[
1.770249502267023,
1.251755427445123,
3.0661620800000007
],
[
0,
0,
0
],
[
5.430296996188164,
3.839799829861592,
... | [
[
5.310748506801069,
0,
3.066162080000001
],
[
1.7702495022670228,
5.007021709780489,
3.0661620800000007
],
[
0,
0,
6.13232416
]
] | [
11,
81,
81,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.216241 | 1.8825 | 0 | 225 | 225 | [
"F",
"Na",
"Rh",
"Tl"
] |
mp-8676 | mp-8676 | Tl(CuS)2 | # generated using pymatgen
data_Tl(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33668879
_cell_length_b 7.33668879
_cell_length_c 7.33668879
_cell_angle_alpha 150.14259182
_cell_angle_beta 150.14259182
_cell_angle_gamma 42.73213398
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78011000
_cell_length_b 3.78011000
_cell_length_c 13.66490199
_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
],
[
2.674481354668301,
0.910820198639623,
2.69452418806389
],
[
0.718403119501125,
2.7324605959188704,
2.694524187879023
],
[
2.197058948363938,
2.3592028352355574,
0.9038495860691684
],
[
1.1958255258054882,
1.2840779593229352,
... | [
[
3.6525204722518887,
0,
-0.9738202068436759
],
[
-0.2596359980824628,
3.6432807945584935,
-0.9738202072134103
],
[
0,
0,
7.336688789999999
]
] | [
81,
29,
29,
16,
16
] | [
1,
1,
1
] | -0.455763 | 0 | 0 | 139 | 139 | [
"Tl",
"Cu",
"S"
] |
mp-1189102 | mp-1189102 | Sr2LaSbO6 | # generated using pymatgen
data_Sr2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98091500
_cell_length_b 6.10743500
_cell_length_c 10.33339059
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.50349271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98091500
_cell_length_b 6.10743500
_cell_length_c 10.33339059
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.50349271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.090303431348998,
3.315732568935,
6.335571660316285
],
[
0.10018105993195606,
5.845419931065,
2.122032948576891
],
[
2.8899413114850843,
2.791702431065,
2.091505763162501
],
[
5.880063682902126,
0.2620150689350005,
6.305044474901895
],
[
5.98024... | [
[
5.980244742834083,
0,
-0.08953799768986995
],
[
-3.7397253618752574e-16,
6.107435,
-9.821504554927828e-16
],
[
0,
0,
8.516615421168657
]
] | [
38,
38,
38,
38,
57,
57,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.045345 | 3.4224 | 0 | 14 | 14 | [
"La",
"O",
"Sb",
"Sr"
] |
mp-984769 | mp-984769 | CaTl2Cd | # generated using pymatgen
data_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38682855
_cell_length_b 5.38682855
_cell_length_c 5.38682855
_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_CaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61812599
_cell_length_b 7.61812599
_cell_length_c 7.61812599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1100869134208606,
2.199163546559429,
5.38682855
],
[
4.6651303701312905,
3.298745319839144,
8.080242825
],
[
1.5550434567104314,
1.0995817732797128,
2.6934142749999994
],
[
0,
0,
0
]
] | [
[
4.665130370131291,
0,
2.6934142750000003
],
[
1.5550434567104292,
4.398327093118859,
2.693414275
],
[
0,
0,
5.386828549999999
]
] | [
20,
81,
81,
48
] | [
1,
1,
1
] | -0.229057 | 0 | 0.025357 | 225 | 225 | [
"Ca",
"Cd",
"Tl"
] |
mp-1226980 | mp-1226980 | Ce2Ga7Pd | # generated using pymatgen
data_Ce2Ga7Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36942000
_cell_length_b 4.36942000
_cell_length_c 10.45672300
_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_Ce2Ga7Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36942000
_cell_length_b 4.36942000
_cell_length_c 10.45672300
_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,
10.433341767372
],
[
2.18471,
2.18471,
5.13780627882
],
[
-1.3377490542826069e-16,
2.18471,
2.5534794729850003
],
[
2.18471,
0,
7.842939605474
],
[
2.18471,
0,
2.5534794729850003
],
[
-1.3377490542826069e-16,
2.18471,
... | [
[
4.36942,
0,
2.6754981085652137e-16
],
[
-2.6754981085652137e-16,
4.36942,
2.6754981085652137e-16
],
[
0,
0,
10.456723
]
] | [
58,
58,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.604795 | 0 | 0 | 99 | 99 | [
"Ce",
"Ga",
"Pd"
] |
mp-1023933 | mp-1023933 | WSe2 | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 25.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998037
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 25.06895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.891828107859833e-17,
1.9208839985557837,
21.301714388475002
],
[
1.6635349985828842,
0.9604419992778916,
3.7672366115250018
],
[
1.6635349985828842,
0.9604419992778916,
19.620490258611
],
[
9.891828107859833e-17,
1.9208839985557837,
2.086012481661001
... | [
[
3.3270699971657676,
0,
9.424822242070105e-16
],
[
-1.6635349985828838,
2.881325997833675,
2.0372422068194268e-16
],
[
0,
0,
25.068951
]
] | [
74,
74,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.871704 | 1.5234 | 0.000509 | 164 | 164 | [
"Se",
"W"
] |
mp-569085 | mp-569085 | Li6Br3N | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38385400
_cell_length_b 6.27188100
_cell_length_c 10.98309424
_cell_angle_alpha 55.52274111
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27188100
_cell_length_b 6.38385400
_cell_length_c 10.98309424
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47725889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7500400336130904,
2.793785177582,
6.359219373659318
],
[
1.5743389615361785,
5.294213112302,
8.74458567210737
],
[
4.697428075099063,
1.0896408876980002,
0.3473117904129144
],
[
4.7102224798538,
4.281567887698,
4.236445886039929
],
[
1.56154455... | [
[
6.271767036635242,
0,
0.037808945192701414
],
[
-3.908983183662014e-16,
6.383854,
3.908983183662014e-16
],
[
0,
0,
9.054088517327584
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
35,
35,
35,
35,
35,
35,
7,
7
] | [
1,
1,
1
] | -1.274796 | 2.6039 | 0.028953 | 14 | 14 | [
"Br",
"Li",
"N"
] |
mp-976333 | mp-976333 | Li2AcTl | # generated using pymatgen
data_Li2AcTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20462835
_cell_length_b 5.20462835
_cell_length_c 5.20462835
_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_Li2AcTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36045600
_cell_length_b 7.36045600
_cell_length_c 7.36045600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5024467894522286,
1.0623903131936276,
2.602314175
],
[
4.507340368356686,
3.1871709395808847,
7.806942525
],
[
3.0048935789044573,
2.124780626387257,
5.20462835
],
[
0,
0,
0
]
] | [
[
4.5073403683566875,
0,
2.602314175
],
[
1.502446789452228,
4.249561252774512,
2.6023141750000005
],
[
0,
0,
5.20462835
]
] | [
3,
3,
89,
81
] | [
1,
1,
1
] | -0.202811 | 0 | 0 | 225 | 225 | [
"Li",
"Ac",
"Tl"
] |
mp-1225823 | mp-1225823 | Dy(InCu)6 | # generated using pymatgen
data_Dy(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05438452
_cell_length_b 7.05438452
_cell_length_c 7.05438452
_cell_angle_alpha 133.49370507
_cell_angle_beta 99.18163315
_cell_angle_gamma 98.75214469
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57006200
_cell_length_b 9.14589599
_cell_length_c 9.18609599
_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
],
[
3.425111238970188,
4.305865235127995,
6.137814046249762
],
[
4.262515850070469,
2.1754259385823596,
4.188997204709661
],
[
5.9960733517278175,
2.215396061250632,
7.209028426171843
],
[
6.80915694661002,
4.265895112459725,
5.3... | [
[
5.117603209297182,
0,
2.199028885261855
],
[
2.5700238797434753,
6.481291173710355,
1.0733978456975681
],
[
0,
0,
7.05438452
]
] | [
66,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.124948 | 0 | 0.004374 | 71 | 71 | [
"Cu",
"Dy",
"In"
] |
mp-756105 | mp-756105 | Li2TiV3O8 | # generated using pymatgen
data_Li2TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44141578
_cell_length_b 6.44141578
_cell_length_c 6.58281404
_cell_angle_alpha 73.24860071
_cell_angle_beta 73.24860071
_cell_angle_gamma 36.62051882
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2TiV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23056399
_cell_length_b 4.04730200
_cell_length_c 6.58281404
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.67339600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.931563217828542e-16,
0.6881747194437534,
2.126967460638986
],
[
2.023650998458162,
5.1635944450883215,
2.643852857320169
],
[
2.023650998458162,
2.379932715862745,
1.098077080585049
],
[
3.1535964293200166e-16,
4.541482354501659,
0.5563978055352257
]... | [
[
4.047301996916324,
0,
2.478257717853133e-16
],
[
-2.0236509984581614,
5.826656275982588,
-1.8565426277963615
],
[
0,
0,
6.58281404
]
] | [
3,
3,
22,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.660838 | 0.6207 | 0.069092 | 8 | 8 | [
"Li",
"O",
"Ti",
"V"
] |
mp-1103115 | mp-1103115 | PrNiGe | # generated using pymatgen
data_PrNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34999800
_cell_length_b 7.27935100
_cell_length_c 7.45292700
_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_PrNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34999800
_cell_length_b 7.27935100
_cell_length_c 7.45292700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0874994999999996,
7.186939639055,
2.2794255524610003
],
[
1.0874994999999998,
3.547264139055,
1.4470379475390003
],
[
3.2624985000000004,
0.09241136094499999,
5.173501447539
],
[
3.2624985,
3.732086860945,
6.005889052461
],
[
1.0874995,
1.0... | [
[
4.349998,
0,
2.6636055634986945e-16
],
[
-4.457316951010042e-16,
7.279351,
4.457316951010042e-16
],
[
0,
0,
7.452927
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.658116 | 0 | 0.017153 | 62 | 62 | [
"Ge",
"Ni",
"Pr"
] |
mp-6916 | mp-6916 | Sm(BC)2 | # generated using pymatgen
data_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38082000
_cell_length_b 5.38082000
_cell_length_c 3.72633300
_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_Sm(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38082000
_cell_length_b 5.38082000
_cell_length_c 3.72633300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.726333,
2.69041,
2.6904100000000004
],
[
0,
0,
0
],
[
1.8631665,
0.7404277361,
3.4308377361
],
[
1.8631664999999997,
3.4308377361,
4.640392263900001
],
[
1.8631664999999997,
1.9499822639000002,
0.7404277361000002
],
[
1.86316649... | [
[
3.726333,
0,
2.281720890503577e-16
],
[
-3.2948019948940307e-16,
5.38082,
3.2948019948940307e-16
],
[
0,
0,
5.38082
]
] | [
62,
62,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.428738 | 0 | 0 | 127 | 127 | [
"Sm",
"B",
"C"
] |
mp-1187463 | mp-1187463 | TiBe2Pt | # generated using pymatgen
data_TiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04974903
_cell_length_b 4.04974903
_cell_length_c 4.04974903
_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_TiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72721000
_cell_length_b 5.72721000
_cell_length_c 5.72721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1690618463104643,
0.8266515591525929,
2.0248745150000014
],
[
3.5071855389313895,
2.4799546774577803,
6.074623545000001
],
[
2.338123692620927,
1.6533031183051863,
4.049749030000001
]
] | [
[
3.5071855389313886,
0,
2.0248745150000005
],
[
1.169061846310463,
3.306606236610375,
2.0248745150000005
],
[
0,
0,
4.04974903
]
] | [
22,
4,
4,
78
] | [
1,
1,
1
] | -0.575082 | 0 | 0.015288 | 225 | 225 | [
"Be",
"Pt",
"Ti"
] |
mp-1208228 | mp-1208228 | Ti3NbAl2 | # generated using pymatgen
data_Ti3NbAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59296356
_cell_length_b 4.59296356
_cell_length_c 5.50141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999373
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3NbAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59296356
_cell_length_b 4.59296356
_cell_length_c 5.50141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.29648199763991,
1.3258743319872481,
1.5571694482370015
],
[
1.5900177462224384e-16,
2.6517486639744963,
3.944243551763001
],
[
0,
0,
0
],
[
0,
0,
2.7507065
],
[
2.29648199763991,
1.3258743319872481,
4.265212490422002
],
[
1.5900... | [
[
4.59296399527982,
0,
1.3010808085377245e-15
],
[
-2.29648199763991,
3.9776229959617444,
2.8123790611772163e-16
],
[
0,
0,
5.501413
]
] | [
22,
22,
22,
41,
13,
13
] | [
1,
1,
1
] | -0.323061 | 0 | 0 | 164 | 164 | [
"Al",
"Nb",
"Ti"
] |
mp-582736 | mp-582736 | Eu(MgSb)2 | # generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(MgSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74260353
_cell_length_b 4.74260353
_cell_length_c 7.73691800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.0171570253452668e-15,
2.738143334067584,
4.878869543128001
],
[
2.3713020004833396,
1.3690716670337921,
2.858048456872001
],
[
2.3713020004833396,
1.3690716670337921,
5.7962049627160015
],
[
1.0171570253452668e-15,
2.7381433340... | [
[
4.742604000966678,
0,
1.3434703721808825e-15
],
[
-2.3713020004833383,
4.107215001101377,
2.9040071163197194e-16
],
[
0,
0,
7.736918
]
] | [
63,
12,
12,
51,
51
] | [
1,
1,
1
] | -0.809618 | 0 | 0 | 164 | 164 | [
"Eu",
"Mg",
"Sb"
] |
mp-755435 | mp-755435 | Tl2Au | # generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17479981
_cell_length_b 6.17479981
_cell_length_c 6.17479981
_cell_angle_alpha 101.43335669
_cell_angle_beta 101.43335669
_cell_angle_gamma 127.12414112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81921800
_cell_length_b 7.81921800
_cell_length_c 5.49838800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.6925134651964187,
4.447987674525224,
4.923427277128646
],
[
5.404658108921492,
2.764511034783477,
7.654859495276947
],
[
1.9803688216356499,
2.7645110347834767,
2.191995059062039
],
[
3.692513465360723,
1.0810343950417307,
4.923427277210341
],
[
... | [
[
4.923351287217969,
0,
2.4480364963154293
],
[
2.4616756433391727,
5.529022069566954,
1.2240182480235569
],
[
0,
0,
6.17479981
]
] | [
81,
81,
81,
81,
79,
79
] | [
1,
1,
1
] | -0.024999 | 0 | 0.013166 | 140 | 140 | [
"Tl",
"Au"
] |
mp-17910 | mp-17910 | Nb5Ge3 | # generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70846877
_cell_length_b 7.70846877
_cell_length_c 5.36358600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70846877
_cell_length_b 7.70846877
_cell_length_c 5.36358600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3408965,
8.299806854705472e-17,
5.789861727022079
],
[
4.022689500000003,
6.675729335123011,
-1.935626573033239
],
[
4.022689500000001,
1.661562328594777,
6.7491654399092855
],
[
1.3408965000000006,
1.661562328594777,
0.9593037128872063
],
[
1.... | [
[
5.363586,
0,
3.284249213425778e-16
],
[
2.5558488374960373e-15,
6.675729335123011,
-3.854233616011159
],
[
0,
0,
7.708468769999999
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.41763 | 0 | 0.062348 | 193 | 193 | [
"Ge",
"Nb"
] |
mp-1225611 | mp-1225611 | Er2PtAu | # generated using pymatgen
data_Er2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63395800
_cell_length_b 5.58135900
_cell_length_c 6.96224400
_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_Er2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63395800
_cell_length_b 5.58135900
_cell_length_c 6.96224400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1584894999999997,
4.763176421472,
4.745535132840001
],
[
1.1584894999999997,
3.6088620785279995,
1.2644131328400003
],
[
3.4754685,
0.7214520456989999,
2.2238173182840004
],
[
3.4754685,
2.069227454301,
5.7049393182840005
],
[
3.475468499999999... | [
[
4.633958,
0,
2.837480916041635e-16
],
[
-3.417596717121136e-16,
5.581359,
3.417596717121136e-16
],
[
0,
0,
6.962244
]
] | [
68,
68,
68,
68,
78,
78,
79,
79
] | [
1,
1,
1
] | -1.100816 | 0 | 0.003606 | 26 | 26 | [
"Au",
"Er",
"Pt"
] |
mp-1215449 | mp-1215449 | YbZnIn | # generated using pymatgen
data_YbZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74366354
_cell_length_b 4.74366354
_cell_length_c 3.66929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74366354
_cell_length_b 4.74366354
_cell_length_c 3.66929000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.669290000000001,
2.738755598664073,
-3.0639992911334815e-7
],
[
1.834645,
0,
1.123396063410848e-16
],
[
1.8346450000000005,
1.3693777993320364,
2.371831616800036
]
] | [
[
3.66929,
0,
2.246792126821696e-16
],
[
1.572827093858431e-15,
4.1081333979961085,
-2.3718322295998933
],
[
0,
0,
4.74366354
]
] | [
70,
30,
49
] | [
1,
1,
1
] | -0.399342 | 0 | 0.00935 | 187 | 187 | [
"In",
"Yb",
"Zn"
] |
mp-569100 | mp-569100 | LaRh3 | # generated using pymatgen
data_LaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48292503
_cell_length_b 9.48292503
_cell_length_c 9.48292462
_cell_angle_alpha 32.95876961
_cell_angle_beta 32.95876961
_cell_angle_gamma 32.95877506
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38004951
_cell_length_b 5.38004951
_cell_length_c 26.87932268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0405349073485342,
0.6358305117246215,
5.9654903523592875
],
[
0,
0,
0
],
[
6.472298266047574,
3.954970361371035,
6.569754184053927
],
[
3.1512879259136906,
1.925629789423465,
3.5912396305654677
],
[
5.720204294654734,
1.9256297894234649,
... | [
[
5.159046737667376,
0,
1.5261599582066079
],
[
2.353786435728731,
4.590800873095656,
1.5261599582066079
],
[
0,
0,
9.48292462
]
] | [
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.506164 | 0 | 0.019679 | 166 | 166 | [
"La",
"Rh"
] |
mp-13676 | mp-13676 | TlPO4 | # generated using pymatgen
data_TlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96573721
_cell_length_b 4.96573721
_cell_length_c 7.25969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.76389631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49860000
_cell_length_b 8.27040399
_cell_length_c 7.25969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
3.629849
],
[
0,
0,
0
],
[
0.4924005857441418,
2.974109700061546,
5.4447735
],
[
2.551920996146645,
1.6048321015817406,
1.8149245000000012
],
[
3.2095958821162083,
1.1675752121174183,
3.1335107074380013
],
[
-0.1652743002254... | [
[
4.96573721,
0,
3.0406370898167043e-16
],
[
-1.9214156281092132,
4.578941801643286,
3.0406370898167043e-16
],
[
0,
0,
7.259698
]
] | [
81,
81,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.060221 | 1.0928 | 0 | 63 | 63 | [
"O",
"P",
"Tl"
] |
mp-1215628 | mp-1215628 | ZnInGeAs3 | # generated using pymatgen
data_ZnInGeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16760676
_cell_length_b 5.89281039
_cell_length_c 7.22019491
_cell_angle_alpha 65.78320529
_cell_angle_beta 73.22538447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnInGeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.79989211
_cell_length_b 4.16760676
_cell_length_c 5.89281039
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.13854420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.005384368369257193,
0.062244840839000434,
-0.017821658304227408
],
[
1.0955896107083916,
1.7746074540742633,
3.6277531298060266
],
[
2.176266225134617,
3.487279477728507,
-0.0016412374038241072
],
[
1.8531688137543227,
1.3025858559326435,
-1.071475700... | [
[
3.9896373088253787,
0,
-1.204881840690732
],
[
-0.7237247330413269,
5.334662396211893,
-2.396416892303798
],
[
0,
0,
7.207738349826351
]
] | [
30,
49,
32,
33,
33,
33
] | [
1,
1,
1
] | -0.16151 | 0.04 | 0.024788 | 8 | 8 | [
"As",
"Ge",
"In",
"Zn"
] |
mp-1208065 | mp-1208065 | TlHg5Br11 | # generated using pymatgen
data_TlHg5Br11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18987566
_cell_length_b 10.18987566
_cell_length_c 6.96008156
_cell_angle_alpha 72.31461316
_cell_angle_beta 72.31461316
_cell_angle_gamma 101.21075438
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TlHg5Br11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93417200
_cell_length_b 15.74933200
_cell_length_c 6.96008156
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.59840260
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
4.4815189400403135,
0.14196446370468607,
2.0765555471814934
],
[
-1.7312116020618677,
9.069329573713306,
4.017816340614386
],
[
-0.43704280220861086,
5.997574871997266,
8.076556810824584
],
[
3.187350140187057,
3.2137191654207253... | [
[
6.631141098187566,
0,
-2.1144037121088863
],
[
-3.88083376020912,
9.211294037417991,
-1.9811000600952344
],
[
0,
0,
10.18987566
]
] | [
81,
80,
80,
80,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.848613 | 2.1763 | 0.019805 | 12 | 12 | [
"Br",
"Hg",
"Tl"
] |
mp-1095677 | mp-1095677 | NpSb2 | # generated using pymatgen
data_NpSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35069070
_cell_length_b 4.35069070
_cell_length_c 17.24798700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.40688543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NpSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13092001
_cell_length_b 6.17461401
_cell_length_c 17.24798700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.792691990938003,
1.5691022946546627,
15.390672015879
],
[
1.5888948377506775,
2.78147870060316,
1.8573149841210002
],
[
3.748792123406338,
0.6061882029742487,
6.766678515879
],
[
0.6327947052823425,
3.7443927922835734,
10.481308484121
],
[
2.79... | [
[
4.3506907,
0,
2.664029719917579e-16
],
[
0.030896128688679636,
4.350580995257823,
2.664029719917579e-16
],
[
0,
0,
17.247987
]
] | [
93,
93,
93,
93,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.366947 | 0 | 0 | 64 | 64 | [
"Np",
"Sb"
] |
mp-1215957 | mp-1215957 | YCoNi | # generated using pymatgen
data_YCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06296441
_cell_length_b 5.06296441
_cell_length_c 5.06296441
_cell_angle_alpha 120.45133581
_cell_angle_beta 120.06109886
_cell_angle_gamma 89.55712332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02838600
_cell_length_b 5.05828800
_cell_length_c 7.18773200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.9184343196451477,
2.5895561355442918,
0.03820691030049443
],
[
0.0005307327819685053,
1.547075359272518,
0.0009276744738543092
],
[
2.182289366070917,
0,
1.2829712689555677
],
[
-1.4456136797147188,
4.136631494816809,
0.004674251863213019
],
[
... | [
[
4.364578732141834,
0,
-2.497021872088865
],
[
-1.4456136797147188,
4.136631494816809,
-2.526807953136787
],
[
0,
0,
5.06296441
]
] | [
39,
39,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.279683 | 0 | 0.025306 | 74 | 74 | [
"Co",
"Ni",
"Y"
] |
mp-1185885 | mp-1185885 | MgHg5 | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70806000
_cell_length_b 3.70805986
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000123
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70805993
_cell_length_b 3.70805993
_cell_length_c 13.15808600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.333333521939733e-8,
2.140849412023923,
2.193005561275999
],
[
9.333333521939733e-8,
2.140849412023923,
11.057173882638
],
[
0,
0,
8.772057333333334
],
[
9.333333521939733e-8,
2.140849412023923,
6.486936398000001
],
[
0,
0,
4.18620558664... | [
[
3.708059861061815,
0,
1.0504078688826438e-15
],
[
-1.8540297905309053,
3.2112741180358846,
2.2705318192978913e-16
],
[
0,
0,
13.158086
]
] | [
12,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.015624 | 0 | 0.056138 | 187 | 187 | [
"Hg",
"Mg"
] |
mp-767588 | mp-767588 | LiMnF5 | # generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79036400
_cell_length_b 6.83347700
_cell_length_c 7.08973300
_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_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79036400
_cell_length_b 6.83347700
_cell_length_c 7.08973300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.65053747204,
0,
3.5448665000000004
],
[
0.13982652795999978,
3.4167385,
2.1777679887253154e-16
],
[
2.875305694212,
0,
1.7606169574934419e-16
],
[
0.9150583057879997,
3.4167385,
3.5448665000000004
],
[
2.8833488466199992,
5.034482178026,
... | [
[
3.790364,
0,
2.320928570101679e-16
],
[
-4.184297867548529e-16,
6.833477,
4.184297867548529e-16
],
[
0,
0,
7.089733
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.678692 | 0.5943 | 0.021551 | 59 | 59 | [
"F",
"Li",
"Mn"
] |
mp-1068891 | mp-1068891 | Sr(CuSn)2 | # generated using pymatgen
data_Sr(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06750973
_cell_length_b 6.06750973
_cell_length_c 4.88444652
_cell_angle_alpha 73.60801563
_cell_angle_beta 73.60801563
_cell_angle_gamma 41.78087034
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33731199
_cell_length_b 4.32713000
_cell_length_c 4.88444652
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.58159610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.6000043348817147,
4.017319905707341,
1.5720434433896342
],
[
2.916571374275786,
0.6389630904276153,
1.574063237988694
],
[
2.3071639660442242,
2.6676078099006975,
-0.022616760418919746
],
[
1.209411743113276,
1.9886751862342584... | [
[
4.042681843038247,
0,
-1.5429768436554265
],
[
-0.5261061338807463,
4.656282996134956,
-1.3784262049662446
],
[
0,
0,
6.06750973
]
] | [
38,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.345659 | 0 | 0 | 12 | 12 | [
"Cu",
"Sn",
"Sr"
] |
mp-1187829 | mp-1187829 | Y3Th | # generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17372223
_cell_length_b 6.17372223
_cell_length_c 6.17372223
_cell_angle_alpha 131.17497020
_cell_angle_beta 131.17497020
_cell_angle_gamma 71.53523517
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10324000
_cell_length_b 5.10324000
_cell_length_c 10.01864600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.2459013179023852,
1.1368245688129983,
0.9776749929264308
],
[
0.4437505631109375,
3.410473706438996,
0.9776749926314623
],
[
1.8448259405066612,
2.2736491376259966,
-2.1091861222210535
],
[
0,
0,
0
]
] | [
[
4.646976695298108,
0,
-2.1091861219260855
],
[
-0.9573248142847861,
4.547298275251994,
-2.1091861225160216
],
[
0,
0,
6.17372223
]
] | [
39,
39,
39,
90
] | [
1,
1,
1
] | 0.0564 | 0 | 0.0564 | 139 | 139 | [
"Th",
"Y"
] |
mp-559289 | mp-559289 | YTaO4 | # generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57945027
_cell_length_b 6.57945027
_cell_length_c 5.11944497
_cell_angle_alpha 69.34594391
_cell_angle_beta 69.34594391
_cell_angle_gamma 114.87663301
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08221600
_cell_length_b 11.09048601
_cell_length_c 5.11944497
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.94767200
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8663874918547412,
4.189809446307688,
2.00030439191047
],
[
1.6570623196219354,
0.6282842340066724,
0.7674456996120375
],
[
0.19846739044734696,
1.9090347142015167,
4.155004996374029
],
[
3.3249824210293313,
2.9090589661128443,
-1.387254904851522
],
... | [
[
4.790403763022261,
0,
-1.805754298923434
],
[
-1.2669539515455843,
4.8180936803143615,
-2.0059458795540586
],
[
0,
0,
6.579450270000001
]
] | [
39,
39,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.711255 | 4.1309 | 0.00537 | 15 | 15 | [
"O",
"Ta",
"Y"
] |
mp-1217169 | mp-1217169 | Ti4CrC5 | # generated using pymatgen
data_Ti4CrC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46633817
_cell_length_b 12.46633817
_cell_length_c 12.46633824
_cell_angle_alpha 13.93429863
_cell_angle_beta 13.93429863
_cell_angle_gamma 13.93429985
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti4CrC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02433974
_cell_length_b 3.02433974
_cell_length_c 37.03034428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.697363551110317,
1.572828308475157,
2.8597942414889617
],
[
0.8988165031807309,
0.5240984441067983,
5.111204068126125
],
[
3.5817794189971686,
2.0885297655162276,
8.088840610431642
],
[
1.783232371067582,
1.0397999011478676,
10.340250437068805
],
[... | [
[
3.0020075952842333,
0,
0.3668532192788818
],
[
1.4785883268936657,
2.612628209623025,
0.36685321927888176
],
[
0,
0,
12.46633824
]
] | [
22,
22,
22,
22,
24,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.606004 | 0 | 0.05871 | 166 | 166 | [
"C",
"Cr",
"Ti"
] |
mvc-12386 | mvc-12386 | Ca(FeO2)2 | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23318212
_cell_length_b 6.22705453
_cell_length_c 6.19177313
_cell_angle_alpha 90.94439189
_cell_angle_beta 118.95181865
_cell_angle_gamma 119.23053457
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87981517
_cell_length_b 6.22705453
_cell_length_c 6.19177313
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.33964417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.9123767210357763,
4.500779699799688,
1.6594925103888347
],
[
4.530877227478061,
0.6267099264022353,
-1.4642367202716342
],
[
0.9090552060477901,
5.127351183428245,
-1.423187297527957
],
[
1.8086756568262172,
2.563514075144831,
0.09713321005464594
],... | [
[
5.41796919603349,
0,
-2.9972761441385765
],
[
-1.7995083954399635,
5.127510136242469,
-3.0408251276693514
],
[
0,
0,
6.233182120000001
]
] | [
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.134496 | 0 | 0.054163 | 12 | 12 | [
"Ca",
"Fe",
"O"
] |
mp-1094445 | mp-1094445 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31517109
_cell_length_b 5.31517109
_cell_length_c 5.69784473
_cell_angle_alpha 61.45260421
_cell_angle_beta 61.45260421
_cell_angle_gamma 54.75705642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43961400
_cell_length_b 4.88854400
_cell_length_c 5.69784473
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.55893359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.366320861052406,
3.0249612783522615,
2.3835597268965567
],
[
4.875318588448784,
1.437752497007729,
8.443183910520728
],
[
3.1300622937931717,
2.2313568876799943,
5.1771955176537325
],
[
2.890543846614509,
4.954607585716518e-16,
1.3910700290336946
],
... | [
[
4.404987285262236,
0,
2.119893734869192
],
[
1.5362074128965517,
4.462713775359989,
2.444441911714342
],
[
0,
0,
5.636570842531934
]
] | [
12,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | -0.036781 | 0 | 0.071264 | 5 | 5 | [
"Mg",
"Zn"
] |
mp-21014 | mp-21014 | DySnPd2 | # generated using pymatgen
data_DySnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80807580
_cell_length_b 4.80807580
_cell_length_c 4.80807580
_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_DySnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79964601
_cell_length_b 6.79964601
_cell_length_c 6.79964601
_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
],
[
2.7759438574141257,
1.9628887257706689,
4.8080758
],
[
1.387971928707062,
0.9814443628853335,
2.4040378999999987
],
[
4.163915786121189,
2.944333088656005,
7.212113700000001
]
] | [
[
4.163915786121188,
0,
2.4040379000000005
],
[
1.3879719287070629,
3.9257774515413413,
2.4040379000000005
],
[
0,
0,
4.8080758
]
] | [
66,
50,
46,
46
] | [
1,
1,
1
] | -0.877251 | 0 | 0 | 225 | 225 | [
"Dy",
"Pd",
"Sn"
] |
mp-4206 | mp-4206 | UAs2Pd | # generated using pymatgen
data_UAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99932200
_cell_length_b 3.99932200
_cell_length_c 9.54693000
_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_UAs2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99932200
_cell_length_b 3.99932200
_cell_length_c 9.54693000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.999661,
0,
7.296374909520001
],
[
-1.2244392215148976e-16,
1.999661,
2.2505550904800002
],
[
1.9996609999999997,
1.999661,
2.4488784430297953e-16
],
[
0,
0,
0
],
[
1.999661,
0,
2.9652955518599997
],
[
-1.2244392215148976e-16,
... | [
[
3.999322,
0,
2.4488784430297953e-16
],
[
-2.4488784430297953e-16,
3.999322,
2.4488784430297953e-16
],
[
0,
0,
9.54693
]
] | [
92,
92,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.65649 | 0 | 0 | 129 | 129 | [
"U",
"As",
"Pd"
] |
mp-570690 | mp-570690 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.81363697
_cell_length_b 22.81363697
_cell_length_c 22.81363674
_cell_angle_alpha 7.78713598
_cell_angle_beta 7.78713598
_cell_angle_gamma 7.78713589
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09824201
_cell_length_b 3.09824201
_cell_length_c 68.23020551
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
4.115308985533727,
2.3833120824532923,
7.975351028544183
],
[
2.4004626533878612,
1.3901876299952232,
10.35766986930575
],
[
0.6856440981054736,
0.3970792640411261,
12.739580589173197
],
[
1.371255789870222,
0.794139760494285,
2.6660005793895536
],
[... | [
[
3.0910910067854354,
0,
0.21038059875519416
],
[
1.5383862396459476,
2.681083995308203,
0.21038059875519416
],
[
0,
0,
22.81363674
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.196353 | 1.9611 | 0.008368 | 160 | 160 | [
"Si",
"C"
] |
mp-22460 | mp-22460 | LiIn | # generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87877375
_cell_length_b 4.87877375
_cell_length_c 4.87877375
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89962800
_cell_length_b 6.89962800
_cell_length_c 6.89962800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
2.816761337877781,
1.9917510429974696,
4.878773750000001
],
[
1.4083806689388902,
0.995875521498735,
2.4393868750000003
],
[
0,
0,
0
],
[
4.225142006816672,
2.987626564496205,
7.318160625
]
] | [
[
4.225142006816671,
0,
2.439386875
],
[
1.40838066893889,
3.98350208599494,
2.4393868750000003
],
[
0,
0,
4.87877375
]
] | [
3,
3,
49,
49
] | [
1,
1,
1
] | -0.254931 | 0 | 0 | 227 | 227 | [
"Li",
"In"
] |
mp-36800 | mp-36800 | MgTaN2 | # generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39255622
_cell_length_b 5.39255622
_cell_length_c 5.39255622
_cell_angle_alpha 132.79046118
_cell_angle_beta 132.79046118
_cell_angle_gamma 68.98340825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31863200
_cell_length_b 4.31863200
_cell_length_c 8.88917800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6008050048058335,
1.9422337995690713,
-1.7292895625676867
],
[
0.42256277021778593,
2.9133506993536065,
0.9669885474855726
],
[
0,
0,
0
],
[
2.7790472393938805,
0.9711168997845356,
0.9669885473790549
],
[
2.394833101679614,
2.90561672436372... | [
[
3.9572894739819278,
0,
-1.729289562674204
],
[
-0.7556794643702613,
3.8844675991381417,
-1.7292895624611688
],
[
0,
0,
5.39255622
]
] | [
12,
12,
73,
73,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.274541 | 0 | 0.037747 | 141 | 141 | [
"Mg",
"Ta",
"N"
] |
mp-1215572 | mp-1215572 | YbSc(BO3)2 | # generated using pymatgen
data_YbSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12398612
_cell_length_b 6.12398612
_cell_length_c 6.12398666
_cell_angle_alpha 47.29916422
_cell_angle_beta 47.29916422
_cell_angle_gamma 47.29915845
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YbSc(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91317439
_cell_length_b 4.91317439
_cell_length_c 16.28223026
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.1596379124304907,
2.058345126188288,
5.032873934167133
],
[
4.773972753201127,
3.1100030514409127,
7.470493155559866
],
[
1.5453030716598548,
1.0066872009356633,
2.5952547127744054
],
[
4.1659142074403235,
2.0107191366585435,
... | [
[
4.500546198735998,
0,
1.9708806041671354
],
[
1.8187296261249837,
4.116690252376577,
1.9708806041671354
],
[
0,
0,
6.12398666
]
] | [
70,
21,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.196572 | 0 | 0.001534 | 148 | 148 | [
"B",
"O",
"Sc",
"Yb"
] |
mp-28722 | mp-28722 | Pt(SCl3)2 | # generated using pymatgen
data_Pt(SCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89485100
_cell_length_b 6.94917951
_cell_length_c 8.39910199
_cell_angle_alpha 104.09874853
_cell_angle_beta 96.99604780
_cell_angle_gamma 92.98101934
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pt(SCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89485100
_cell_length_b 6.94917951
_cell_length_c 8.39910199
_cell_angle_alpha 104.09874853
_cell_angle_beta 96.99604780
_cell_angle_gamma 92.98101934
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1432871797930897,
3.357774892536184,
3.055063801872083
],
[
0.8971641353466268,
1.8386973845034593,
1.892685323632117
],
[
3.389410224239552,
4.876852400568909,
4.217442280112049
],
[
2.316071768622733,
6.617992993344623,
4.014048392686063
],
[
... | [
[
4.858406659491298,
0,
-0.5961971512944454
],
[
-0.5718322999051186,
6.715549785072368,
-1.6927772349613888
],
[
0,
0,
8.39910199
]
] | [
78,
16,
16,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.807639 | 1.8451 | 0.027997 | 2 | 2 | [
"Pt",
"S",
"Cl"
] |
mp-1226767 | mp-1226767 | Ce2CoRu3 | # generated using pymatgen
data_Ce2CoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26905226
_cell_length_b 5.26905226
_cell_length_c 5.26905295
_cell_angle_alpha 60.24079710
_cell_angle_beta 60.24079710
_cell_angle_gamma 60.24079588
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2CoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28821823
_cell_length_b 5.28821823
_cell_length_c 12.88295265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2849616178294885,
1.6186637492099367,
3.938533396752686
],
[
3.806498778560596,
2.696518635670022,
6.56117041401348
],
[
0,
0,
0
],
[
3.804377942049914,
4.315182384879959,
9.192041095574623
],
[
0.7586477438548717,
2.1575911924399795,
1... | [
[
4.574164908680341,
0,
2.6153254303830833
],
[
1.5172954877097433,
4.315182384879959,
2.6153254303830824
],
[
0,
0,
5.26905295
]
] | [
58,
58,
27,
44,
44,
44
] | [
1,
1,
1
] | -0.278613 | 0 | 0 | 166 | 166 | [
"Ce",
"Co",
"Ru"
] |
mp-28483 | mp-28483 | WBr6 | # generated using pymatgen
data_WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44515593
_cell_length_b 7.44515593
_cell_length_c 7.44515603
_cell_angle_alpha 55.84985134
_cell_angle_beta 55.84985134
_cell_angle_gamma 55.84984207
_symmetry_Int_Tables_number 1
_chemical_formula_structural WB... | # generated using pymatgen
data_WBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97334456
_cell_length_b 6.97334456
_cell_length_c 18.78804181
_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
],
[
2.422269595499966,
0.46344620783899293,
7.198428820337111
],
[
2.7426949029232413,
3.655710234433016,
4.48282901072007
],
[
6.144400414803759,
1.2449424947203296,
5.4088165028363315
],
[
5.954341759716848,
5.285936084724932,
... | [
[
6.161382578535729,
0,
3.265716887850594
],
[
2.2152287766810845,
5.749382292563925,
3.265716887850594
],
[
0,
0,
7.44515603
]
] | [
74,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.934523 | 1.1328 | 0 | 148 | 148 | [
"Br",
"W"
] |
mp-1221339 | mp-1221339 | Na2MnCoNiO6 | # generated using pymatgen
data_Na2MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16595127
_cell_length_b 7.16595127
_cell_length_c 6.63987326
_cell_angle_alpha 68.94621922
_cell_angle_beta 68.94621922
_cell_angle_gamma 23.52041931
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2MnCoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03106400
_cell_length_b 2.92107400
_cell_length_c 6.63987326
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.52742976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.2654377843124212,
3.7780953600314664,
-1.0875573175508477
],
[
2.229234941160925,
0.37463471785764946,
3.5419384049581635
],
[
1.7394791076157485,
2.077492284686879,
1.1894490659305492
],
[
0.6402759651262424,
4.078893937594813,
3.0754965614026943
],... | [
[
2.859758232494492,
0,
-0.5953622206304845
],
[
-0.49659390598290154,
6.176688999021476,
-2.385335282674271
],
[
0,
0,
7.16595127
]
] | [
11,
11,
25,
27,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.544589 | 0 | 0.060981 | 8 | 8 | [
"Co",
"Mn",
"Na",
"Ni",
"O"
] |
mp-1040443 | mp-1040443 | KBaBiTeO6 | # generated using pymatgen
data_KBaBiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04757400
_cell_length_b 6.07679300
_cell_length_c 8.58621212
_cell_angle_alpha 89.99057773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KBaBiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07679300
_cell_length_b 6.04757400
_cell_length_c 8.58621212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00942227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5118934999999998,
4.596170169815316,
0.005984841692474545
],
[
4.5356805,
1.4806227480152543,
8.581226604690878
],
[
1.5118934999999998,
4.584399421933479,
4.292056858270991
],
[
4.5356805,
1.4923934958970921,
4.295154588112362
],
[
4.5356805,
... | [
[
6.047574,
0,
3.7030710708533775e-16
],
[
-3.720962497951257e-16,
6.076792917830571,
0.0009993263833505907
],
[
0,
0,
8.58621212
]
] | [
19,
19,
56,
56,
83,
83,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.076637 | 1.5986 | 0 | 11 | 11 | [
"Ba",
"Bi",
"K",
"O",
"Te"
] |
mp-38725 | mp-38725 | NaBH4 | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33260400
_cell_length_b 4.33260400
_cell_length_c 5.89382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33260400
_cell_length_b 4.33260400
_cell_length_c 5.89382000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.166302,
2.166302,
2.9469100000000004
],
[
0,
0,
0
],
[
2.166302,
2.166302,
2.6529548102865097e-16
],
[
0,
0,
2.94691
],
[
-6.146418763567991e-17,
1.003786359928,
2.24320557346
],
[
-2.0383129339297104e-16,
3.3288176400719998... | [
[
4.332604,
0,
2.6529548102865097e-16
],
[
-2.6529548102865097e-16,
4.332604,
2.6529548102865097e-16
],
[
0,
0,
5.89382
]
] | [
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.440164 | 6.6478 | 0 | 137 | 137 | [
"Na",
"B",
"H"
] |
mp-1218497 | mp-1218497 | Sr4Mn2Cu3(SeO)4 | # generated using pymatgen
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45830294
_cell_length_b 9.45830294
_cell_length_c 5.81079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.22250899
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81060800
_cell_length_b 18.00207801
_cell_length_c 5.81079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
2.244275573512941,
4.356895477259999,
2.2100629419971396
],
[
5.001015423474874,
1.45389452274,
1.3202581856877953
],
[
0.5286773356186554,
1.45389452274,
6.353202082981174
],
[
3.28541718558059,
4.356895477259999,
5.4633973266718305
],
[
2.76484... | [
[
5.529692759093528,
0,
-1.78484267133103
],
[
9.3444630115145e-16,
5.81079,
3.5580826870087243e-16
],
[
0,
0,
9.45830294
]
] | [
38,
38,
38,
38,
25,
25,
29,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.858766 | 0 | 0.002125 | 21 | 21 | [
"Cu",
"Mn",
"O",
"Se",
"Sr"
] |
mp-1106288 | mp-1106288 | Zr5Sb3Se | # generated using pymatgen
data_Zr5Sb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56386916
_cell_length_b 8.56386916
_cell_length_c 6.18074000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999348
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr5Sb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56386916
_cell_length_b 8.56386916
_cell_length_c 6.18074000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.635555000000001,
1.9344754394086547,
7.446999097560331
],
[
4.635555000000002,
5.482053295102146,
3.1650641138620665
],
[
4.635555000000003,
7.416528734510801,
-2.0481957393570394
],
[
1.545185000000002,
5.482053295102145,
-3.1650653615276516
],
[
... | [
[
6.18074,
0,
3.784611728681006e-16
],
[
2.839468976764035e-15,
7.416528734510801,
-4.28193542396732
],
[
0,
0,
8.56386916
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
34,
34
] | [
1,
1,
1
] | -0.954671 | 0 | 0 | 193 | 193 | [
"Sb",
"Se",
"Zr"
] |
mp-1228079 | mp-1228079 | Ba3Sr(SnO3)4 | # generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba3Sr(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17137800
_cell_length_b 5.90105700
_cell_length_c 11.79914000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.085689,
0,
2.94572609584
],
[
2.085689,
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],
[
2.085689,
0,
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],
[
2.085689,
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],
[
0,
0,
5.89957
],
[
-1.8066776416590206e-16,
2.9505285,
8.85924267932
],
... | [
[
4.171378,
0,
2.5542323578668437e-16
],
[
-3.613355283318041e-16,
5.901057,
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],
[
0,
0,
11.79914
]
] | [
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38,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.586679 | 0.5039 | 0.013409 | 47 | 47 | [
"Ba",
"O",
"Sn",
"Sr"
] |
mp-754565 | mp-754565 | LiFe6O7F5 | # generated using pymatgen
data_LiFe6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85159500
_cell_length_b 6.03869647
_cell_length_c 6.09873625
_cell_angle_alpha 100.22656174
_cell_angle_beta 99.97609043
_cell_angle_gamma 98.77386637
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFe6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85159500
_cell_length_b 6.03869647
_cell_length_c 6.09873625
_cell_angle_alpha 100.22656174
_cell_angle_beta 99.97609043
_cell_angle_gamma 98.77386637
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.616889773355676,
5.734616614091037,
4.0116217643622845
],
[
1.0308750311808954,
3.570854445962154,
-0.13464629706341866
],
[
4.16944062064229,
3.8004125424905326,
0.7093494198654816
],
[
3.2974470403284286,
0.9020446246673365,
1.3556975510550784
],
... | [
[
5.7631196488270255,
0,
-1.0137139425542379
],
[
-1.1238356428316505,
5.835530442024974,
-1.0721161153958263
],
[
0,
0,
6.09873625
]
] | [
3,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.047864 | 1.795 | 0.079592 | 1 | 1 | [
"F",
"Fe",
"Li",
"O"
] |
mp-31015 | mp-31015 | Ta3SBr7 | # generated using pymatgen
data_Ta3SBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16422527
_cell_length_b 7.16422527
_cell_length_c 9.27273553
_cell_angle_alpha 55.12298274
_cell_angle_beta 55.12298274
_cell_angle_gamma 59.99782734
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta3SBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40893800
_cell_length_b 7.16399000
_cell_length_c 9.27273553
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.32046705
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.39425876049805,
4.469420973573278,
6.379336234559143
],
[
3.8331589107249533,
4.469420973573277,
5.062119549557068
],
[
5.127429048854162,
1.9755398446332149,
5.694051312210062
],
[
5.916440566722461,
3.6600606110696168,
4.159954984028066
],
[
... | [
[
6.370768367229251,
0,
3.2765932145680523
],
[
3.151989306510751,
6.204039357824109,
1.7032271655647935
],
[
0,
0,
7.831724801000062
]
] | [
73,
73,
73,
16,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.318972 | 0.8623 | 0.004849 | 8 | 8 | [
"Br",
"S",
"Ta"
] |
mp-3056 | mp-3056 | NaTlO2 | # generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91801702
_cell_length_b 5.91801702
_cell_length_c 5.91801738
_cell_angle_alpha 33.54797692
_cell_angle_beta 33.54797692
_cell_angle_gamma 33.54797928
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41584594
_cell_length_b 3.41584594
_cell_length_c 16.73924526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.37859177448511,
1.4565350021720334,
3.944812426091696
],
[
0,
0,
0
],
[
3.5287170123854446,
2.1608162848422814,
6.047171288532346
],
[
1.228466536584776,
0.7522537195017859,
1.842453563651046
]
] | [
[
3.2705036339766456,
0,
0.9858037360916957
],
[
1.4866799149935748,
2.913070004344067,
0.9858037360916958
],
[
0,
0,
5.91801738
]
] | [
11,
81,
8,
8
] | [
1,
1,
1
] | -1.424646 | 0.6246 | 0 | 166 | 166 | [
"Na",
"O",
"Tl"
] |
mp-19445 | mp-19445 | LiLa4NiO8 | # generated using pymatgen
data_LiLa4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96753864
_cell_length_b 6.96753864
_cell_length_c 5.35436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.85408849
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiLa4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34911200
_cell_length_b 12.86753199
_cell_length_c 5.35436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4696622913911828,
1.136860784698405e-31,
-1.0266537668658549
],
[
3.145065534840844,
2.6771825,
0.5980594282388704
],
[
1.794259047941523,
2.6771825,
4.316171678029419
],
[
4.25959943032277,
1.7968372254458584e-31,
3.2791213626355793
],
[
0.679... | [
[
4.939324582782366,
0,
-2.0533075337317106
],
[
8.610475631135842e-16,
5.354365,
3.2786029793583087e-16
],
[
0,
0,
6.96753864
]
] | [
3,
57,
57,
57,
57,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.184178 | 1.5348 | 0.011032 | 65 | 65 | [
"La",
"Li",
"Ni",
"O"
] |
mp-1188792 | mp-1188792 | Ti4Co7Ge6 | # generated using pymatgen
data_Ti4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63364201
_cell_length_b 6.63364201
_cell_length_c 6.63364201
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti4Co7Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65987000
_cell_length_b 7.65987000
_cell_length_c 7.65987000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5635644167149436,
2.7081730100567185,
1.1056070014215704
],
[
6.512114367832749e-18,
1.127931294728515e-17,
3.3168210049999995
],
[
-1.5635644167149436,
2.7081730100567185,
-1.1056070014215704
],
[
0,
5.416346020113437,
-3.3168210049999995
],
[
... | [
[
6.2542576668597745,
0,
-2.211214004313717
],
[
-3.1271288334298872,
5.416346020113437,
-2.2112140028431413
],
[
0,
0,
6.633642009999999
]
] | [
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.510971 | 0 | 0 | 229 | 229 | [
"Co",
"Ge",
"Ti"
] |
mp-2988 | mp-2988 | Li2GaRh | # generated using pymatgen
data_Li2GaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24791288
_cell_length_b 4.24791288
_cell_length_c 4.24791288
_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_Li2GaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00745601
_cell_length_b 6.00745601
_cell_length_c 6.00745601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4525336447620787,
1.734203171299425,
4.247912880000001
],
[
1.2262668223810393,
0.8671015856497128,
2.123956440000001
],
[
3.678800467143118,
2.6013047569491374,
6.371869320000001
],
[
0,
0,
0
]
] | [
[
3.678800467143118,
0,
2.1239564400000006
],
[
1.2262668223810393,
3.46840634259885,
2.1239564400000006
],
[
0,
0,
4.24791288
]
] | [
3,
3,
31,
45
] | [
1,
1,
1
] | -0.487105 | 0 | 0 | 216 | 216 | [
"Li",
"Ga",
"Rh"
] |
mp-1080452 | mp-1080452 | KCd4As3 | # generated using pymatgen
data_KCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47615499
_cell_length_b 12.47615499
_cell_length_c 12.47615507
_cell_angle_alpha 21.08765037
_cell_angle_beta 21.08765037
_cell_angle_gamma 21.08764914
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KCd4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56596214
_cell_length_b 4.56596214
_cell_length_c 36.58341105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3277717736263903,
1.9656703783918754,
7.0735918976008145
],
[
6.063526293181099,
3.5816440651270796,
4.851688457960931
],
[
0.5920172540716822,
0.34969669165667144,
9.2954953372407
],
[
4.648324791011004,
2.7457034233083673,
12.454970964906027
],
[... | [
[
4.488867034758639,
0,
0.8355143626008137
],
[
2.1666765124941425,
3.9313407567837513,
0.8355143626008139
],
[
0,
0,
12.47615507
]
] | [
19,
48,
48,
48,
48,
33,
33,
33
] | [
1,
1,
1
] | -0.21725 | 0 | 0 | 166 | 166 | [
"As",
"Cd",
"K"
] |
mp-975442 | mp-975442 | NdErIn2 | # generated using pymatgen
data_NdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40040500
_cell_length_b 5.40040500
_cell_length_c 5.40040500
_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_NdErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63732599
_cell_length_b 7.63732599
_cell_length_c 7.63732599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1179252804830013,
2.204706109062497,
5.400404999999999
],
[
0,
0,
0
],
[
4.676887920724502,
3.3070591635937463,
8.100607499999999
],
[
1.5589626402415002,
1.1023530545312485,
2.7002024999999996
]
] | [
[
4.676887920724501,
0,
2.7002025000000005
],
[
1.5589626402415004,
4.409412218124996,
2.7002025
],
[
0,
0,
5.400404999999999
]
] | [
60,
68,
49,
49
] | [
1,
1,
1
] | -0.457532 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Nd"
] |
mp-571495 | mp-571495 | LuB4 | # generated using pymatgen
data_LuB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02687000
_cell_length_b 7.02687000
_cell_length_c 3.96821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02687000
_cell_length_b 7.02687000
_cell_length_c 3.96821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
-1.369352570092876e-16,
2.2363224581100005,
5.74975745811
],
[
3.9682129999999995,
5.7497574581099995,
4.7905475418900005
],
[
3.9682129999999995,
4.79054754189,
1.2771125418900005
],
[
3.968213,
1.2771125418899998,
2.2363224581100005
],
[
1.9841... | [
[
3.968213,
0,
2.429829674392458e-16
],
[
-4.3027169267622805e-16,
7.02687,
4.3027169267622805e-16
],
[
0,
0,
7.02687
]
] | [
71,
71,
71,
71,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.557375 | 0 | 0 | 127 | 127 | [
"B",
"Lu"
] |
mp-755368 | mp-755368 | Zr2N2O | # generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11388464
_cell_length_b 7.11388464
_cell_length_c 8.29917702
_cell_angle_alpha 79.80738573
_cell_angle_beta 79.80738573
_cell_angle_gamma 26.98091008
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.83520801
_cell_length_b 3.31910200
_cell_length_c 8.29917702
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.48504566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-9.451783725670904e-17,
0.4106834013254599,
6.624800517701571
],
[
1.659551000824408,
1.7557028303119961,
3.6088337875275944
],
[
1.6595510008244083,
2.6667348740566,
0.5987991841257012
],
[
-9.51045324272802e-16,
4.135362007576168,
6.441519956774197
]... | [
[
3.319102001648818,
0,
2.032363821181399e-16
],
[
-1.6595510008244105,
6.802096881632767,
-1.2588578791001026
],
[
0,
0,
8.29917702
]
] | [
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
8,
8,
8
] | [
1,
1,
1
] | -2.279831 | 1.8344 | 0.058631 | 12 | 12 | [
"N",
"O",
"Zr"
] |
mp-31057 | mp-31057 | Ho3InN | # generated using pymatgen
data_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_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_Ho3InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78884900
_cell_length_b 4.78884900
_cell_length_c 4.78884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3944245,
2.3944245,
2.9323242997250015e-16
],
[
-1.4661621498625008e-16,
2.3944245,
2.3944245
],
[
2.3944245,
0,
2.3944245
],
[
0,
0,
0
],
[
2.3944245,
2.3944245,
2.3944245000000004
]
] | [
[
4.788849,
0,
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],
[
-2.9323242997250015e-16,
4.788849,
2.9323242997250015e-16
],
[
0,
0,
4.788849
]
] | [
67,
67,
67,
49,
7
] | [
1,
1,
1
] | -1.078087 | 0 | 0 | 221 | 221 | [
"Ho",
"In",
"N"
] |
mp-1214117 | mp-1214117 | Ca2TmRuO6 | # generated using pymatgen
data_Ca2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78974200
_cell_length_b 5.55777300
_cell_length_c 9.72763511
_cell_angle_alpha 55.35461243
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2TmRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55777300
_cell_length_b 5.78974200
_cell_length_c 9.72763511
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64538757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.472617472788587,
2.57116652478,
2.0491839913029732
],
[
0.08512234301890675,
3.21857547522,
5.972861500353748
],
[
2.8639922509226534,
5.46603752478,
1.9810444650585182
],
[
2.6937475648848395,
0.32370447522,
6.041001026598203
],
[
-5.252975448... | [
[
5.557739815807494,
0,
0.019205710533130384
],
[
-3.5451945040944976e-16,
5.789742,
3.5451945040944976e-16
],
[
0,
0,
8.00283978112359
]
] | [
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44,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.895045 | 0 | 0 | 14 | 14 | [
"Ca",
"O",
"Ru",
"Tm"
] |
mp-1226129 | mp-1226129 | Eu(GaGe2)2 | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97070760
_cell_length_b 5.97070760
_cell_length_c 13.02686500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.87322931
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(GaGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38883200
_cell_length_b 11.10565400
_cell_length_c 13.02686500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.0408805375869458e-15,
2.3070441383972993,
9.77014875
],
[
2.1944159993206105,
3.245782859324085,
3.2567162500000015
],
[
2.1944159993206096,
4.852526668076754,
11.015243479835002
],
[
-1.380968456256242e-15,
0.7003003296446301,
2.0116215201650007
],... | [
[
4.388831998641223,
0,
1.2432549201771986e-15
],
[
-2.1944159993206127,
5.552826997721384,
3.6560039754923877e-16
],
[
0,
0,
13.026865
]
] | [
63,
63,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.214182 | 0 | 0.064923 | 63 | 63 | [
"Eu",
"Ga",
"Ge"
] |
mp-13082 | mp-13082 | Mn2CoSi | # generated using pymatgen
data_Mn2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97858863
_cell_length_b 3.97858863
_cell_length_c 3.97858863
_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_Mn2CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62657400
_cell_length_b 5.62657400
_cell_length_c 5.62657400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1485196082626423,
0.8121260033282319,
1.9892943149999995
],
[
0,
0,
0
],
[
2.2970392165252846,
1.6242520066564636,
3.9785886299999995
],
[
3.4455588247879265,
2.436378009984695,
5.9678829449999995
]
] | [
[
3.445558824787927,
0,
1.9892943149999998
],
[
1.1485196082626417,
3.2485040133129264,
1.9892943149999995
],
[
0,
0,
3.97858863
]
] | [
25,
25,
27,
14
] | [
1,
1,
1
] | -0.351534 | 0 | 0.007838 | 216 | 216 | [
"Mn",
"Co",
"Si"
] |
mp-1104199 | mp-1104199 | Nd3Pd4 | # generated using pymatgen
data_Nd3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18333512
_cell_length_b 8.18333512
_cell_length_c 8.18333488
_cell_angle_alpha 114.48717776
_cell_angle_beta 114.48717776
_cell_angle_gamma 114.48718577
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.76401759
_cell_length_b 13.76401759
_cell_length_c 5.86158868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.9019268060478236,
6.020787153906185,
-1.2958043752409285
],
[
1.2269496402436344,
2.5953774898776487,
-0.8206723751605708
],
[
-1.9752362330871251,
5.147852538199057,
2.522217367106477
],
[
3.747957991454391,
0.8612214370852604,
4.687711508910404
],... | [
[
5.692061701510912,
0,
-1.399519712047714
],
[
-2.8460305161043458,
6.882008590991445,
-3.3919082742828115
],
[
0,
0,
8.18333512
]
] | [
60,
60,
60,
60,
60,
60,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.81793 | 0 | 0 | 148 | 148 | [
"Nd",
"Pd"
] |
mp-1223733 | mp-1223733 | K3SnSb3 | # generated using pymatgen
data_K3SnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20612927
_cell_length_b 9.20612927
_cell_length_c 7.04304959
_cell_angle_alpha 84.42511683
_cell_angle_beta 84.42511683
_cell_angle_gamma 27.76196383
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3SnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.87455001
_cell_length_b 4.41720800
_cell_length_c 7.04304959
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.74314439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.108381523957589,
7.001011652148619,
7.418732170950936
],
[
1.1343833101943466,
5.252240867025924,
4.590363685294128
],
[
3.002416028242809,
1.7665493123992178,
2.9433632166530512
],
[
3.8406775934631487,
3.559517642469894,
6.33544895450301
],
[
... | [
[
4.288208596102476,
0,
-1.0597139127852957
],
[
-0.16908346330899554,
7.007696995081927,
-0.684208400090447
],
[
0,
0,
9.20612927
]
] | [
19,
19,
19,
50,
51,
51,
51
] | [
1,
1,
1
] | -0.454855 | 0.0548 | 0.016995 | 8 | 8 | [
"K",
"Sb",
"Sn"
] |
mp-28910 | mp-28910 | CrS2 | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31264747
_cell_length_b 3.31264691
_cell_length_c 21.44146744
_cell_angle_alpha 94.73582232
_cell_angle_beta 90.28541895
_cell_angle_gamma 60.14186538
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73356776
_cell_length_b 3.31974794
_cell_length_c 10.71193005
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.77205845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.5839085022521948e-16,
7.737746391457258e-17,
10.71193005488041
],
[
3.3917324575792653,
1.9706517067291738,
20.38159478820647
],
[
3.391826324075649,
1.9707062446898231,
9.668131278136586
],
[
1.5485155908354928,
0.899712736822... | [
[
3.3040506340172366,
0,
0.23849309881596892
],
[
1.6362912808939047,
2.870418981511838,
0.2384931343760876
],
[
0,
0,
21.42386010976082
]
] | [
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.861998 | 0 | 0.007823 | 12 | 12 | [
"Cr",
"S"
] |
mp-765781 | mp-765781 | LiVF5 | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25718704
_cell_length_b 5.25718704
_cell_length_c 6.79509747
_cell_angle_alpha 72.00170952
_cell_angle_beta 72.00170952
_cell_angle_gamma 75.31809213
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32381400
_cell_length_b 6.42387600
_cell_length_c 6.79509747
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.97344651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.397548735
],
[
3.163035697284869,
2.1913964645736312,
6.720734059502471
],
[
2.7101495484893396,
2.731684958421673,
3.3231853245024707
],
[
2.1975624346783773,
3.2632251365810534,
7.994046798804178
],
[
4.5196... | [
[
4.999930461147862,
0,
1.6244109570024705
],
[
0.8732547846263453,
4.923081422995304,
1.6244109570024705
],
[
0,
0,
6.79509747
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.031802 | 1.7843 | 0.068678 | 15 | 15 | [
"F",
"Li",
"V"
] |
mp-1025143 | mp-1025143 | DyB2Rh3 | # generated using pymatgen
data_DyB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44325242
_cell_length_b 5.44325242
_cell_length_c 3.12819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44325242
_cell_length_b 5.44325242
_cell_length_c 3.12819800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.564099,
0,
9.57734416949788e-17
],
[
1.5640990000000006,
1.57133154343307,
2.7216263512382866
],
[
1.564099000000001,
3.1426630868661403,
2.824765716624109e-7
],
[
3.128198,
8.15872892705281e-17,
2.72162621
],
[
9.023926144236635e-16,
2.356... | [
[
3.128198,
0,
1.915468833899576e-16
],
[
1.8047852288473274e-15,
4.713994630299211,
-2.7216257862851427
],
[
0,
0,
5.44325242
]
] | [
66,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.704031 | 0 | 0.006019 | 191 | 191 | [
"B",
"Dy",
"Rh"
] |
mp-1221602 | mp-1221602 | MnZn(FeO2)4 | # generated using pymatgen
data_MnZn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05651949
_cell_length_b 6.05651949
_cell_length_c 6.05651949
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_MnZn(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56521200
_cell_length_b 8.56521200
_cell_length_c 8.56521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.748366578951858,
1.2362818639767834,
3.0282597450000015
],
[
3.4967331579037157,
0.6127705235712764,
6.056519490000001
],
[
4.373448082185967,
3.092494796080997,
4.538004697389243
],
[
4.373448082185968,
3.092494796080997,
... | [
[
5.245099736855574,
0,
3.028259745000002
],
[
1.7483665789518585,
4.945127455907134,
3.0282597450000024
],
[
0,
0,
6.05651949
]
] | [
25,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.753615 | 1.1198 | 0.03696 | 216 | 216 | [
"Fe",
"Mn",
"O",
"Zn"
] |
mp-1187757 | mp-1187757 | Y2RuAu | # generated using pymatgen
data_Y2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96923109
_cell_length_b 4.96923109
_cell_length_c 4.96923109
_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_Y2RuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02755400
_cell_length_b 7.02755400
_cell_length_c 7.02755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4344934537384784,
1.0143400487061884,
2.4846155449999987
],
[
4.303480361215436,
3.0430201461185673,
7.453846634999998
],
[
0,
0,
0
],
[
2.8689869074769576,
2.0286800974123778,
4.969231089999999
]
] | [
[
4.303480361215437,
0,
2.4846155449999996
],
[
1.4344934537384777,
4.057360194824757,
2.484615544999999
],
[
0,
0,
4.969231089999999
]
] | [
39,
39,
44,
79
] | [
1,
1,
1
] | -0.574498 | 0 | 0.029721 | 225 | 225 | [
"Au",
"Ru",
"Y"
] |
mp-1219387 | mp-1219387 | Sm(GaFe)6 | # generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 6.61647360
_cell_length_c 6.61647360
_cell_angle_alpha 97.79933262
_cell_angle_beta 112.41442402
_cell_angle_gamma 67.58557598
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04576200
_cell_length_b 8.60100799
_cell_length_c 8.69906999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
5.430366372676597,
2.031302255402473,
6.683767131156733
],
[
6.204584259650483,
4.084904199539665,
4.806715390968258
],
[
3.849697002559975,
2.1129474953694953,
3.8995483311899504
],
[
3.120698053322363,
4.003258959572642,
5.... | [
[
4.6645555764447435,
0,
1.92396347026191
],
[
2.3058394794375943,
6.116206454942137,
1.026082742807835
],
[
0,
0,
6.616472838793336
]
] | [
62,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.302898 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Sm"
] |
mp-1112176 | mp-1112176 | CsTlCl3 | # generated using pymatgen
data_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02255777
_cell_length_b 8.02255777
_cell_length_c 8.02255777
_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_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34561000
_cell_length_b 11.34561000
_cell_length_c 11.34561000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3159129440494115,
1.6375977473750403,
4.011278885
],
[
6.947738832148236,
4.912793242125122,
12.033836654999998
],
[
4.631825888098823,
3.2751954947500805,
8.022557769999999
],
[
0,
0,
0
],
[
3.3939055739419777,
5.025879192167853,
5.878... | [
[
6.947738832148237,
0,
4.011278884999999
],
[
2.315912944049411,
6.550390989500164,
4.011278884999999
],
[
0,
0,
8.02255777
]
] | [
55,
55,
81,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.682655 | 1.2719 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Tl"
] |
mp-30809 | mp-30809 | Th7Ni3 | # generated using pymatgen
data_Th7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82636859
_cell_length_b 9.82636859
_cell_length_c 6.21455900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82636859
_cell_length_b 9.82636859
_cell_length_c 6.21455900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.777383418027002,
5.673256322494668,
3.9507784600664776e-7
],
[
2.6701039180270008,
2.8366281612473347,
4.913184492538922
],
[
4.716763277174002,
7.429469549686116,
3.0418511780985447
],
[
1.6094837771740023,
6.349063125514715,
4.913189650324407
],
... | [
[
6.214559,
0,
3.8053198937311884e-16
],
[
3.2580677365938746e-15,
8.509884483742,
-4.91318370238323
],
[
0,
0,
9.82636859
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.278086 | 0 | 0 | 186 | 186 | [
"Ni",
"Th"
] |
mp-1226363 | mp-1226363 | Cr2S2BrCl | # generated using pymatgen
data_Cr2S2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50363700
_cell_length_b 4.75044800
_cell_length_c 8.17269600
_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_Cr2S2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50363700
_cell_length_b 4.75044800
_cell_length_c 8.17269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.4544052344289863e-16,
2.375224,
1.017263643816
],
[
1.7518185,
0,
7.093091031096001
],
[
1.7518184999999997,
2.375224,
7.570564449504
],
[
0,
0,
0.548404246992
],
[
1.7518184999999997,
2.375224,
2.8178965446240003
],
[
0,
0... | [
[
3.503637,
0,
2.1453589187121175e-16
],
[
-2.9088104688579725e-16,
4.750448,
2.9088104688579725e-16
],
[
0,
0,
8.172696
]
] | [
24,
24,
16,
16,
35,
17
] | [
1,
1,
1
] | -1.192501 | 0 | 0 | 25 | 25 | [
"Br",
"Cl",
"Cr",
"S"
] |
mp-622848 | mp-622848 | Sm2Ga9Ru5 | # generated using pymatgen
data_Sm2Ga9Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12472456
_cell_length_b 8.12472456
_cell_length_c 8.12472456
_cell_angle_alpha 134.99612975
_cell_angle_beta 134.99612975
_cell_angle_gamma 65.53621304
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm2Ga9Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21890200
_cell_length_b 6.21890200
_cell_length_c 13.66364200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.4929746507798093,
2.8301032456316944,
-1.1900324057132265
],
[
2.8727179440551227,
2.6570942557146202e-17,
-1.1900324061965062
],
[
2.099038293373731,
2.4962755871899627,
0.3402810319505324
],
[
0.2575633688719889,
3.1639309040734265,
4.01971651039307... | [
[
5.745435888110245,
0,
-2.3800648123930124
],
[
-0.9859493015596186,
5.660206491263389,
-2.380064811426453
],
[
0,
0,
8.12472456
]
] | [
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.511957 | 0 | 0 | 139 | 139 | [
"Ga",
"Ru",
"Sm"
] |
mp-1094725 | mp-1094725 | MgSn3 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33668974
_cell_length_b 3.33668974
_cell_length_c 10.87817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33668974
_cell_length_b 3.33668974
_cell_length_c 10.87817800
_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,
5.439089
],
[
0,
0,
0
],
[
6.906812157843772e-16,
1.9264386688286876,
2.899110584246001
],
[
6.906812157843772e-16,
1.9264386688286876,
7.979067415754
]
] | [
[
3.336690003770067,
0,
9.45207350287625e-16
],
[
-1.6683450018850323,
2.889658003243031,
2.0431332049194072e-16
],
[
0,
0,
10.878178
]
] | [
12,
50,
50,
50
] | [
1,
1,
1
] | -0.000415 | 0 | 0.069761 | 187 | 187 | [
"Mg",
"Sn"
] |
mp-1007900 | mp-1007900 | EuTlS2 | # generated using pymatgen
data_EuTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72425137
_cell_length_b 7.72425137
_cell_length_c 7.72425214
_cell_angle_alpha 31.48951833
_cell_angle_beta 31.48951833
_cell_angle_gamma 31.48951450
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19198835
_cell_length_b 4.19198835
_cell_length_c 22.00586891
_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
],
[
2.9458548655486987,
1.7909761256587808,
4.999633034561786
],
[
4.33595664292328,
2.6361091037391486,
7.793230015779417
],
[
1.5557530881741166,
0.9458431475784128,
2.206036053344151
]
] | [
[
4.0347053449772865,
0,
1.137506964561786
],
[
1.8570043861201109,
3.5819522513175626,
1.137506964561786
],
[
0,
0,
7.72425214
]
] | [
63,
81,
16,
16
] | [
1,
1,
1
] | -1.429918 | 0 | 0.027559 | 166 | 166 | [
"Eu",
"S",
"Tl"
] |
mp-5625 | mp-5625 | Ag2SO4 | # generated using pymatgen
data_Ag2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46656755
_cell_length_b 6.86440369
_cell_length_c 6.38816674
_cell_angle_alpha 79.32484533
_cell_angle_beta 52.81935230
_cell_angle_gamma 47.85580237
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70016600
_cell_length_b 11.43428200
_cell_length_c 12.48952600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5928097565755808,
0.5743325503662817,
4.615549075130112
],
[
2.592809756363982,
5.142808447526171,
4.615549073904749
],
[
2.5928097564963837,
2.2842379485799458,
1.1833472304761985
],
[
5.1856195130453635,
3.432903049312505,
2.3666944612569822
],
[... | [
[
5.185619513204365,
0,
2.3666944621777617
],
[
2.5928097563373824,
5.717140997892448,
1.1833472295554193
],
[
0,
0,
6.86440368839056
]
] | [
47,
47,
47,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.331572 | 1.2703 | 0 | 70 | 70 | [
"Ag",
"S",
"O"
] |
mp-7615 | mp-7615 | Rb3TlF6 | # generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96736507
_cell_length_b 6.96736507
_cell_length_c 6.96736507
_cell_angle_alpha 119.68924067
_cell_angle_beta 119.68924067
_cell_angle_gamma 90.53909901
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00006600
_cell_length_b 7.00006600
_cell_length_c 9.80687800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.023921303527632,
1.4243798844031914,
3.483682535123311
],
[
0.019042901052793715,
4.273139653209574,
-0.03277766886287106
],
[
-2.0048784024748394,
2.848759768806383,
3.450904866013818
],
[
0,
0,
0
],
[
1.875762451737417,
9.784562869371586e... | [
[
6.052721009530106,
0,
-3.450904865767195
],
[
-4.009756804949679,
5.697519537612766,
-0.065555337972364
],
[
0,
0,
6.96736507
]
] | [
37,
37,
37,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.630441 | 3.2729 | 0.03681 | 139 | 139 | [
"Rb",
"Tl",
"F"
] |
mp-1206994 | mp-1206994 | La3SnN | # generated using pymatgen
data_La3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11505600
_cell_length_b 5.11505600
_cell_length_c 5.11505600
_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_La3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11505600
_cell_length_b 5.11505600
_cell_length_c 5.11505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.557528,
0,
1.566034239464866e-16
],
[
-1.566034239464866e-16,
2.557528,
1.566034239464866e-16
],
[
0,
0,
2.557528
],
[
2.557528,
2.557528,
2.5575280000000005
],
[
0,
0,
0
]
] | [
[
5.115056,
0,
3.132068478929732e-16
],
[
-3.132068478929732e-16,
5.115056,
3.132068478929732e-16
],
[
0,
0,
5.115056
]
] | [
57,
57,
57,
50,
7
] | [
1,
1,
1
] | -1.074928 | 0 | 0 | 221 | 221 | [
"La",
"N",
"Sn"
] |
mp-7577 | mp-7577 | CoSi | # generated using pymatgen
data_CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43319800
_cell_length_b 4.43319800
_cell_length_c 4.43319800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43319800
_cell_length_b 4.43319800
_cell_length_c 4.43319800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | [
[
3.7899409702,
2.8598560298,
1.5733419702000004
],
[
2.8598560298,
1.5733419702,
3.7899409702000004
],
[
1.5733419701999998,
3.7899409702,
2.8598560298000004
],
[
0.6432570298,
0.6432570298,
0.6432570298000001
],
[
0.6951431791919999,
1.521455... | [
[
4.433198,
0,
2.714550870343224e-16
],
[
-2.714550870343224e-16,
4.433198,
2.714550870343224e-16
],
[
0,
0,
4.433198
]
] | [
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.580395 | 0 | 0 | 198 | 198 | [
"Co",
"Si"
] |
mp-20785 | mp-20785 | Nd(FeGe)2 | # generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09589206
_cell_length_b 6.09589206
_cell_length_c 6.09589206
_cell_angle_alpha 141.36709584
_cell_angle_beta 141.36709584
_cell_angle_gamma 55.78332124
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03286400
_cell_length_b 4.03286400
_cell_length_c 10.77551001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.737479842079015,
0.9442509625448283,
1.7139335587533444
],
[
0.6007635504627222,
2.832752887634485,
1.7139335587197246
],
[
2.0750253868568036,
2.34775537724066,
-0.1759995453561595
],
[
1.263218005684934,
1.4292484729386539,
... | [
[
3.805837987887162,
0,
-1.3340124712298456
],
[
-0.46759459534542475,
3.7770038501793133,
-1.334012471297085
],
[
0,
0,
6.09589206
]
] | [
60,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.43563 | 0 | 0 | 139 | 139 | [
"Fe",
"Ge",
"Nd"
] |
mp-1080045 | mp-1080045 | SrHBrO | # generated using pymatgen
data_SrHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95057739
_cell_length_b 5.95057739
_cell_length_c 7.43683792
_cell_angle_alpha 74.39653093
_cell_angle_beta 74.39653093
_cell_angle_gamma 42.75990748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08215800
_cell_length_b 4.33857800
_cell_length_c 7.43683792
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.78949286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.169289000565698,
2.1043702692167616,
1.419158600304685
],
[
-1.326285925916501e-15,
3.2005063062529078,
4.417104102644562
],
[
2.169289000565698,
4.71019991135952,
3.1820213952851164
],
[
-1.1052393971721473e-15,
0.5946766641101492,
2.6542413076641305
... | [
[
4.338578001131399,
0,
2.656612830968345e-16
],
[
-2.169289000565701,
5.304876575469669,
-1.6005752170507543
],
[
0,
0,
7.43683792
]
] | [
38,
38,
1,
1,
35,
35,
8,
8
] | [
1,
1,
1
] | -2.322535 | 4.3214 | 0 | 12 | 12 | [
"Br",
"H",
"O",
"Sr"
] |
mp-13675 | mp-13675 | CdPd3O4 | # generated using pymatgen
data_CdPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84410600
_cell_length_b 5.84410600
_cell_length_c 5.84410600
_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_CdPd3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84410600
_cell_length_b 5.84410600
_cell_length_c 5.84410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.922053,
2.922053,
2.9220530000000005
],
[
0,
0,
0
],
[
4.3830795,
0,
2.9220530000000005
],
[
2.9220529999999996,
4.3830795,
4.473103566736151e-16
],
[
-1.7892414266944604e-16,
2.922053,
4.3830795
],
[
-1.7892414266944604e-16,
... | [
[
5.844106,
0,
3.578482853388921e-16
],
[
-3.578482853388921e-16,
5.844106,
3.578482853388921e-16
],
[
0,
0,
5.844106
]
] | [
48,
48,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.929954 | 0.0432 | 0.003587 | 223 | 223 | [
"Cd",
"O",
"Pd"
] |
mp-1105063 | mp-1105063 | Zr(Fe2P)2 | # generated using pymatgen
data_Zr(Fe2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88698600
_cell_length_b 6.88698600
_cell_length_c 3.63502100
_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_Zr(Fe2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88698600
_cell_length_b 6.88698600
_cell_length_c 3.63502100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.1085313401681585e-16,
3.443493,
3.443493
],
[
1.8175105,
0,
1.1129042081208527e-16
],
[
1.8175104999999998,
4.039513429398,
1.0891699489140005
],
[
1.8175104999999998,
2.8474725706019997,
5.797816051086
],
[
3.635021,
0.596020429398,
2... | [
[
3.635021,
0,
2.2258084162417054e-16
],
[
-4.217062680336317e-16,
6.886986,
4.217062680336317e-16
],
[
0,
0,
6.886986
]
] | [
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.698625 | 0 | 0.013619 | 136 | 136 | [
"Fe",
"P",
"Zr"
] |
mp-865587 | mp-865587 | Y2CuRh | # generated using pymatgen
data_Y2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89315913
_cell_length_b 4.89315913
_cell_length_c 4.89315913
_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_Y2CuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91997200
_cell_length_b 6.91997200
_cell_length_c 6.91997200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4125333704465874,
0.9988119248950715,
2.4465795649999995
],
[
4.237600111339762,
2.9964357746852146,
7.339738694999998
],
[
2.825066740893175,
1.997623849790143,
4.893159129999999
],
[
0,
0,
0
]
] | [
[
4.237600111339763,
0,
2.4465795649999995
],
[
1.4125333704465866,
3.995247699580286,
2.446579564999999
],
[
0,
0,
4.893159129999999
]
] | [
39,
39,
29,
45
] | [
1,
1,
1
] | -0.547308 | 0 | 0.010463 | 225 | 225 | [
"Y",
"Cu",
"Rh"
] |
mp-11090 | mp-11090 | EuCdPd | # generated using pymatgen
data_EuCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39299300
_cell_length_b 7.48171800
_cell_length_c 8.79733600
_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_EuCdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39299300
_cell_length_b 7.48171800
_cell_length_c 8.79733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0982482499999997,
4.009422749328,
1.5901184820000003
],
[
3.2947447499999996,
3.472295250672,
7.207217518
],
[
1.09824825,
0.268563749328,
2.808549518
],
[
3.294744749999999,
7.213154250672,
5.988786482
],
[
1.09824825,
1.052535569958,
... | [
[
4.392993,
0,
2.689932408063364e-16
],
[
-4.581231000411568e-16,
7.481718,
4.581231000411568e-16
],
[
0,
0,
8.797336
]
] | [
63,
63,
63,
63,
48,
48,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.610037 | 0 | 0 | 62 | 62 | [
"Cd",
"Eu",
"Pd"
] |
mp-1105306 | mp-1105306 | TlCrO3 | # generated using pymatgen
data_TlCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41677100
_cell_length_b 5.52184300
_cell_length_c 7.81910300
_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_TlCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41677100
_cell_length_b 5.52184300
_cell_length_c 7.81910300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.786462837194,
3.015130586191,
1.9547757500000005
],
[
5.3386936628059996,
0.25420908619099997,
1.9547757500000005
],
[
2.630308162806,
2.506712413809,
5.8643272500000005
],
[
0.07807733719399967,
5.267633913809,
5.8643272500000005
],
[
-1.69057... | [
[
5.416771,
0,
3.316815633432104e-16
],
[
-3.381153677672109e-16,
5.521843,
3.381153677672109e-16
],
[
0,
0,
7.819103
]
] | [
81,
81,
81,
81,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.695414 | 0.4301 | 0.039864 | 62 | 62 | [
"Cr",
"O",
"Tl"
] |
mp-1227768 | mp-1227768 | BaSr2(PO4)2 | # generated using pymatgen
data_BaSr2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52072877
_cell_length_b 7.52072877
_cell_length_c 7.52072918
_cell_angle_alpha 43.18446836
_cell_angle_beta 43.18446836
_cell_angle_gamma 43.18446641
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaSr2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53523419
_cell_length_b 5.53523419
_cell_length_c 20.42390302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
1.5312109958409428,
0.9766002615549307,
3.651799718003135
],
[
5.785914720196898,
3.6902333149557482,
7.942846386903658
],
[
2.9997069071697253,
1.9132010925255887,
7.462062403448235
],
[
4.317418808868116,
2.7536324839850903,
... | [
[
5.146806772095114,
0,
2.0369584624533967
],
[
2.170318943942727,
4.666833576510679,
2.0369584624533967
],
[
0,
0,
7.52072918
]
] | [
56,
38,
38,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.297377 | 5.3139 | 0.014347 | 166 | 166 | [
"Ba",
"O",
"P",
"Sr"
] |
mp-1215248 | mp-1215248 | ZrUN2 | # generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86137420
_cell_length_b 5.86137420
_cell_length_c 5.86137365
_cell_angle_alpha 33.11882784
_cell_angle_beta 33.11882784
_cell_angle_gamma 33.11882615
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34109400
_cell_length_b 3.34109400
_cell_length_c 16.60459638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.331105615226549,
1.4252585686703299,
3.882929710947951
],
[
0,
0,
0
],
[
1.1501441994966268,
0.7032083251962541,
1.9932860497376097
],
[
3.5120670309564708,
2.1473088121444057,
5.772573372158293
]
] | [
[
3.2025212963949796,
0,
0.952242885947951
],
[
1.4596899340581178,
2.8505171373406597,
0.952242885947951
],
[
0,
0,
5.86137365
]
] | [
40,
92,
7,
7
] | [
1,
1,
1
] | -1.713207 | 0 | 0 | 166 | 166 | [
"N",
"U",
"Zr"
] |
mp-559998 | mp-559998 | Cs(OsO3)2 | # generated using pymatgen
data_Cs(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26930944
_cell_length_b 7.26930944
_cell_length_c 7.26930944
_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_Cs(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28035600
_cell_length_b 10.28035600
_cell_length_c 10.28035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
6.29540664301003,
4.4515247275992325,
10.90396416
],
[
3.147703321505015,
2.2257623637996162,
5.4519820800000005
],
[
3.147703321505015,
2.2257623637996162,
9.086636799999999
],
[
4.196937762006686,
5.193445515532438,
7.26930... | [
[
6.295406643010031,
0,
3.634654720000001
],
[
2.0984688810033423,
5.935366303465642,
3.6346547200000003
],
[
0,
0,
7.269309439999999
]
] | [
55,
55,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.673834 | 0 | 0 | 227 | 227 | [
"Cs",
"Os",
"O"
] |
mp-1225309 | mp-1225309 | Dy3Mg | # generated using pymatgen
data_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54645700
_cell_length_b 3.54645700
_cell_length_c 9.41601800
_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_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54645700
_cell_length_b 3.54645700
_cell_length_c 9.41601800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
1.7732285,
1.7732285,
7.155410982542
],
[
0,
0,
4.708009
],
[
1.7732285,
1.7732285,
2.2606070174579997
],
[
0,
0,
0
]
] | [
[
3.546457,
0,
2.1715786066818624e-16
],
[
-2.1715786066818624e-16,
3.546457,
2.1715786066818624e-16
],
[
0,
0,
9.416018
]
] | [
66,
66,
66,
12
] | [
1,
1,
1
] | -0.019543 | 0 | 0.020289 | 123 | 123 | [
"Dy",
"Mg"
] |
mp-567580 | mp-567580 | PaC | # generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58809740
_cell_length_b 3.58809740
_cell_length_c 3.58809740
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC... | # generated using pymatgen
data_PaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07433601
_cell_length_b 5.07433601
_cell_length_c 5.07433601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaC... | [
[
0,
0,
0
],
[
2.0715889997685957,
1.4648346295678323,
3.5880973999999997
]
] | [
[
3.1073834996528946,
0,
1.7940486999999996
],
[
1.0357944998842974,
2.9296692591356632,
1.7940487000000003
],
[
0,
0,
3.5880973999999997
]
] | [
91,
6
] | [
1,
1,
1
] | -0.442837 | 0 | 0 | 225 | 225 | [
"Pa",
"C"
] |
mp-1225833 | mp-1225833 | CsZnFeF6 | # generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52718641
_cell_length_b 7.52718641
_cell_length_c 7.52718641
_cell_angle_alpha 120.64953581
_cell_angle_beta 120.08738620
_cell_angle_gamma 89.36367999
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsZnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45316600
_cell_length_b 7.51724200
_cell_length_c 10.70399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1059996026557521,
3.8653336432847127,
1.9409728272116853
],
[
3.230753765548241,
2.2864236232547053,
-1.8573785221459602
],
[
3.237825282375725,
1.1150448323855396e-16,
1.918624833971125
],
[
3.03511319991391e-16,
1.367383323670435e-17,
3.7635932050000... | [
[
6.475650564751452,
0,
-3.6899367420577516
],
[
-2.1388971965474584,
6.151757266539419,
-3.7536553628765237
],
[
0,
0,
7.5271864100000005
]
] | [
55,
55,
30,
30,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.779014 | 2.2369 | 0 | 74 | 74 | [
"Cs",
"F",
"Fe",
"Zn"
] |
mp-1215636 | mp-1215636 | ZnNi4O5 | # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37434083
_cell_length_b 12.37434083
_cell_length_c 12.37434099
_cell_angle_alpha 13.93826728
_cell_angle_beta 13.93826728
_cell_angle_gamma 13.93826763
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZnNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00287195
_cell_length_b 3.00287195
_cell_length_c 36.75686454
_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
],
[
2.6682592705072405,
1.5558663450727024,
2.920243512120438
],
[
0.8897563796496003,
0.518818400337602,
5.095440997312096
],
[
3.559003274800129,
2.0752606309552517,
8.007604970838345
],
[
1.7805003839424887,
1.0382126862201513,
... | [
[
2.980685690350394,
0,
0.36435248907522044
],
[
1.4680739640993348,
2.5940790312928534,
0.36435248907522044
],
[
0,
0,
12.37434099
]
] | [
30,
28,
28,
28,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.275072 | 0 | 0.057576 | 166 | 166 | [
"Ni",
"O",
"Zn"
] |
mp-1104283 | mp-1104283 | Dy(Fe2Si)2 | # generated using pymatgen
data_Dy(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09549300
_cell_length_b 7.09549300
_cell_length_c 3.74345100
_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_Dy(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09549300
_cell_length_b 7.09549300
_cell_length_c 3.74345100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8717254999999995,
3.5477465,
3.5477465000000006
],
[
0,
0,
0
],
[
1.8717254999999995,
4.588910760848001,
6.491531731333001
],
[
1.8717254999999995,
2.5065822391520003,
0.6039612686670004
],
[
3.743451,
1.041164260848,
4.151707768667
]... | [
[
3.743451,
0,
2.292202642457479e-16
],
[
-4.3447363954112254e-16,
7.095493,
4.3447363954112254e-16
],
[
0,
0,
7.095493
]
] | [
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.434749 | 0 | 0.028852 | 136 | 136 | [
"Dy",
"Fe",
"Si"
] |
mp-1111972 | mp-1111972 | K2CuAuCl6 | # generated using pymatgen
data_K2CuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05530499
_cell_length_b 7.05530499
_cell_length_c 7.05530499
_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_K2CuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97770800
_cell_length_b 9.97770800
_cell_length_c 9.97770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.036691117595704,
1.4401581004343293,
3.527652494999999
],
[
6.110073352787114,
4.320474301302992,
10.582957485
],
[
4.073382235191409,
2.8803162008686614,
7.05530499
],
[
0,
0,
0
],
[
3.0842876342244656,
4.279107200026115,
5.34214288763... | [
[
6.110073352787114,
0,
3.5276524950000008
],
[
2.0366911175957045,
5.760632401737323,
3.5276524950000003
],
[
0,
0,
7.055304989999999
]
] | [
19,
19,
29,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.371034 | 0 | 0.039845 | 225 | 225 | [
"Au",
"Cl",
"Cu",
"K"
] |
mp-1103512 | mp-1103512 | Te2Ir | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03013900
_cell_length_b 6.85039428
_cell_length_c 14.46090199
_cell_angle_alpha 99.33076028
_cell_angle_beta 91.75096544
_cell_angle_gamma 106.77883404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03013900
_cell_length_b 6.85039428
_cell_length_c 14.46090199
_cell_angle_alpha 99.33076028
_cell_angle_beta 91.75096544
_cell_angle_gamma 106.77883404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7616655963496666,
4.453243715136009,
0.4520088415562311
],
[
0.2209862836537341,
5.390668173002391,
11.87911252614199
],
[
0.10824989883463294,
0.33229058944030004,
9.878274414775772
],
[
1.9996415987153984,
1.6992431610553491,
6.667104881980236
],
... | [
[
4.028257231851546,
0,
-0.12314232967069323
],
[
-2.012435850016756,
6.453246901272043,
-1.1106791491005972
],
[
0,
0,
14.46090199
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.550162 | 0 | 0.030559 | 2 | 2 | [
"Ir",
"Te"
] |
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