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-1008394 | mp-1008394 | Cl2 | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38922771
_cell_length_b 4.38922771
_cell_length_c 8.60152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.88432303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl... | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26362800
_cell_length_b 7.67351001
_cell_length_c 8.60152500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2... | [
[
-0.41423704226613745,
3.836755003006326,
7.685531399700001
],
[
0.41423704226613633,
3.836755003006326,
0.9159936003000013
],
[
-1.7175769592681838,
3.8367550030063255,
3.384768899699999
],
[
1.7175769592681829,
3.836755003006326,
5.216756100300002
]
] | [
[
4.26362800306864,
0,
1.207787514824328e-15
],
[
-2.1318140015343205,
3.836755003006326,
2.6876268328901835e-16
],
[
0,
0,
8.601525
]
] | [
17,
17,
17,
17
] | [
1,
1,
1
] | 0 | 2.2818 | 0 | 64 | 64 | [
"Cl"
] |
mp-546684 | mp-546684 | PdSeO3 | # generated using pymatgen
data_PdSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07771697
_cell_length_b 5.07771697
_cell_length_c 7.26816561
_cell_angle_alpha 69.67270745
_cell_angle_beta 69.67270745
_cell_angle_gamma 89.12112339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PdSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23584000
_cell_length_b 7.12569000
_cell_length_c 7.26816561
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.17954028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.28519358589033683,
2.3636038095712717,
4.516037484563344
],
[
2.3807474351666986,
0,
4.516037484563344
],
[
2.7934906321009496,
3.1508162399718413,
3.482331059887207
],
[
1.3976170664517737,
1.5763913791707023,
7.31365326836617
],
[
2.04432439... | [
[
4.761494870333397,
0,
1.763909359126689
],
[
-0.5703871717806737,
4.727207619142543,
1.7639093591266881
],
[
0,
0,
7.26816561
]
] | [
46,
46,
34,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.023207 | 0.7734 | 0.009687 | 12 | 12 | [
"O",
"Pd",
"Se"
] |
mp-1104569 | mp-1104569 | Yb(GaS2)2 | # generated using pymatgen
data_Yb(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86460907
_cell_length_b 5.86460907
_cell_length_c 10.09137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.98766648
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04207600
_cell_length_b 10.05325200
_cell_length_c 10.09137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5562282991311347,
2.5893675056002654,
2.5228440000000005
],
[
1.5562282991311347,
2.5893675056002654,
7.568532
],
[
-0.7358397465604344,
3.9826543730136565,
5.045688
],
[
3.8482963448227037,
1.1960806381868747,
5.045688
],
[
-0.7497368652716754... | [
[
5.86460907,
0,
3.591037362913018e-16
],
[
-2.752152471737731,
5.178735011200531,
3.591037362913018e-16
],
[
0,
0,
10.091376
]
] | [
70,
70,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.418264 | 2.7021 | 0.015682 | 66 | 66 | [
"Ga",
"S",
"Yb"
] |
mp-8132 | mp-8132 | Li(TiSe2)3 | # generated using pymatgen
data_Li(TiSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57712378
_cell_length_b 3.57712378
_cell_length_c 22.61088500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999589
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li(TiSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57712378
_cell_length_b 3.57712378
_cell_length_c 22.61088500
_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,
11.3054425
],
[
0,
0,
0
],
[
0,
0,
14.627908552785
],
[
0,
0,
7.982976447215
],
[
1.7885620011101633,
1.032626667270644,
13.024819417169999
],
[
2.3769416056824226e-16,
2.065253334541288,
9.586065582829999
],
[
... | [
[
3.5771240022203274,
0,
1.013316758814474e-15
],
[
-1.788562001110164,
3.0978800018119315,
2.1903565936654405e-16
],
[
0,
0,
22.610885
]
] | [
3,
22,
22,
22,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.441168 | 0 | 0 | 164 | 164 | [
"Li",
"Ti",
"Se"
] |
mp-1185328 | mp-1185328 | LiHo2In | # generated using pymatgen
data_LiHo2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24851140
_cell_length_b 5.24851140
_cell_length_c 5.24851140
_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_LiHo2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42251600
_cell_length_b 7.42251600
_cell_length_c 7.42251600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.545344204452229,
3.214043709795145,
7.872767100000001
],
[
1.51511473481741,
1.0713479032650486,
2.6242557000000004
],
[
3.0302294696348193,
2.142695806530097,
5.2485114
]
] | [
[
4.545344204452229,
0,
2.6242557000000004
],
[
1.5151147348174099,
4.285391613060193,
2.6242557000000004
],
[
0,
0,
5.2485114
]
] | [
3,
67,
67,
49
] | [
1,
1,
1
] | -0.256379 | 0 | 0.011842 | 225 | 225 | [
"Ho",
"In",
"Li"
] |
mp-1176438 | mp-1176438 | MnF3 | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80259800
_cell_length_b 5.41834900
_cell_length_c 5.41886508
_cell_angle_alpha 89.99033592
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41834900
_cell_length_b 7.80259800
_cell_length_c 5.41886508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00966408
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0,
0,
0
],
[
6.813593356615349e-36,
4.0395996199468916e-32,
3.9012989999999994
],
[
2.7096315000254725,
2.709432501458899,
7.802598
],
[
2.7096315000254725,
2.7094325014588985,
3.901299
],
[
0.07140066056390894,
5.41506095968575,
1.950649... | [
[
5.418349,
0,
3.3177818797566313e-16
],
[
0.0009140000509446906,
5.418865002917798,
3.318097887616683e-16
],
[
0,
0,
7.802598
]
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.744348 | 0.3206 | 0.022258 | 11 | 11 | [
"F",
"Mn"
] |
mp-21483 | mp-21483 | Nd3In | # generated using pymatgen
data_Nd3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99229500
_cell_length_b 4.99229500
_cell_length_c 4.99229500
_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_Nd3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99229500
_cell_length_b 4.99229500
_cell_length_c 4.99229500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.528449523037334e-16,
2.4961475,
2.4961475
],
[
2.4961475,
2.4961475,
3.056899046074668e-16
],
[
2.4961475,
0,
2.4961475
],
[
0,
0,
0
]
] | [
[
4.992295,
0,
3.056899046074668e-16
],
[
-3.056899046074668e-16,
4.992295,
3.056899046074668e-16
],
[
0,
0,
4.992295
]
] | [
60,
60,
60,
49
] | [
1,
1,
1
] | -0.271853 | 0 | 0 | 221 | 221 | [
"Nd",
"In"
] |
mp-1102490 | mp-1102490 | Li3Ni2SbO6 | # generated using pymatgen
data_Li3Ni2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23143504
_cell_length_b 5.23082861
_cell_length_c 5.23082861
_cell_angle_alpha 119.76367525
_cell_angle_beta 99.96922569
_cell_angle_gamma 99.96922569
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Ni2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24950224
_cell_length_b 9.04925400
_cell_length_c 5.23143504
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.18220801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7900849594934454,
0.7414595057894411,
1.7101606579813837
],
[
-1.4339263279267929,
3.5858557535102182,
1.7101606579813837
],
[
1.1780793157833267,
2.1636576296498298,
1.7101606579813837
],
[
2.5019164101436364,
1.4428480722777668,
-0.905556862018616
... | [
[
5.1518476993060975,
0,
-0.9055568620186162
],
[
-2.795689067739444,
4.3273152592996595,
-0.905556862018616
],
[
0,
0,
5.23143504
]
] | [
3,
3,
3,
28,
28,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.91437 | 2.8067 | 0 | 12 | 12 | [
"Li",
"Ni",
"O",
"Sb"
] |
mp-1199 | mp-1199 | HoMg | # generated using pymatgen
data_HoMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77539400
_cell_length_b 3.77539400
_cell_length_c 3.77539400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77539400
_cell_length_b 3.77539400
_cell_length_c 3.77539400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
1.8876969999999997,
1.887697,
1.8876970000000002
],
[
0,
0,
0
]
] | [
[
3.775394,
0,
2.311762088810061e-16
],
[
-2.311762088810061e-16,
3.775394,
2.311762088810061e-16
],
[
0,
0,
3.775394
]
] | [
67,
12
] | [
1,
1,
1
] | -0.073535 | 0 | 0 | 221 | 221 | [
"Ho",
"Mg"
] |
mp-11904 | mp-11904 | LiSm2IrO6 | # generated using pymatgen
data_LiSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82053300
_cell_length_b 5.39348300
_cell_length_c 9.35714379
_cell_angle_alpha 55.51113381
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39348300
_cell_length_b 5.82053300
_cell_length_c 9.35714379
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.48886619
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.696536782338075,
2.9102665,
3.823313269689225
],
[
2.5850511656090887,
5.36775373793,
1.9127835789649816
],
[
0.11148561672898534,
2.45748723793,
1.910529690724243
],
[
5.281587947947165,
3.3630457620699996,
5.7360968486542... | [
[
5.39307356467615,
0,
-0.06645598001897833
],
[
-3.564048553890771e-16,
5.820533,
3.564048553890771e-16
],
[
0,
0,
7.713082519397428
]
] | [
3,
3,
62,
62,
62,
62,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.742125 | 0 | 0 | 14 | 14 | [
"Ir",
"Li",
"O",
"Sm"
] |
mp-1103521 | mp-1103521 | Sr8Rh5 | # generated using pymatgen
data_Sr8Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31557800
_cell_length_b 7.31557800
_cell_length_c 7.31557800
_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_Sr8Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31557800
_cell_length_b 7.31557800
_cell_length_c 7.31557800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8369416357999997,
1.8369416358,
5.478636364200001
],
[
1.8369416357999995,
5.478636364200001,
1.8369416358000004
],
[
5.478636364200001,
1.8369416358,
1.8369416358000004
],
[
5.478636364200001,
5.478636364200001,
5.478636364200001
],
[
5.478636... | [
[
7.315578,
0,
4.479499590806398e-16
],
[
-4.479499590806398e-16,
7.315578,
4.479499590806398e-16
],
[
0,
0,
7.315578
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.121713 | 0 | 0.030999 | 221 | 221 | [
"Rh",
"Sr"
] |
mp-1186588 | mp-1186588 | PmHoAl2 | # generated using pymatgen
data_PmHoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14187545
_cell_length_b 5.14187545
_cell_length_c 5.14187545
_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_PmHoAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27171000
_cell_length_b 7.27171000
_cell_length_c 7.27171000
_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
],
[
2.968663175197028,
2.0991618622406056,
5.14187545
],
[
4.452994762795542,
3.1487427933609085,
7.712813174999999
],
[
1.4843315875985137,
1.0495809311203024,
2.5709377249999994
]
] | [
[
4.452994762795542,
0,
2.5709377250000003
],
[
1.4843315875985137,
4.198323724481211,
2.570937725
],
[
0,
0,
5.141875449999999
]
] | [
61,
67,
13,
13
] | [
1,
1,
1
] | -0.376215 | 0 | 0.009516 | 225 | 225 | [
"Al",
"Ho",
"Pm"
] |
mp-976008 | mp-976008 | NdTmMg2 | # generated using pymatgen
data_NdTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39906716
_cell_length_b 5.39906716
_cell_length_c 5.39906716
_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_NdTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63543400
_cell_length_b 7.63543400
_cell_length_c 7.63543400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.117152878198868,
2.2041599381695836,
5.3990671599999995
],
[
0,
0,
0
],
[
4.675729317298303,
3.3062399072543753,
8.09860074
],
[
1.558576439099434,
1.1020799690847918,
2.69953358
]
] | [
[
4.675729317298303,
0,
2.6995335800000007
],
[
1.558576439099434,
4.408319876339167,
2.69953358
],
[
0,
0,
5.3990671599999995
]
] | [
60,
69,
12,
12
] | [
1,
1,
1
] | -0.08598 | 0 | 0.003598 | 225 | 225 | [
"Nd",
"Tm",
"Mg"
] |
mp-12814 | mp-12814 | Ba3SbN | # generated using pymatgen
data_Ba3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66724033
_cell_length_b 7.66724033
_cell_length_c 6.75528400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66724033
_cell_length_b 7.66724033
_cell_length_c 6.75528400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.066463000000001,
2.118513164202449,
1.057485875018246e-7
],
[
1.6888209999999997,
1.0592565821012252,
1.8346863241996625
],
[
5.0664630000000015,
5.580768129238771,
-1.9989336151026773
],
[
1.6888210000000003,
1.0592565821012245,
5.832554111548924
],... | [
[
6.755284,
0,
4.1364184639656643e-16
],
[
2.5421790769937757e-15,
6.640024711339995,
-3.833619833553754
],
[
0,
0,
7.66724033
]
] | [
56,
56,
56,
56,
56,
56,
51,
51,
7,
7
] | [
1,
1,
1
] | -0.925972 | 0.6988 | 0 | 194 | 194 | [
"Ba",
"Sb",
"N"
] |
mp-1102095 | mp-1102095 | Lu3(CuSi)4 | # generated using pymatgen
data_Lu3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07241500
_cell_length_b 6.46537200
_cell_length_c 7.73431153
_cell_angle_alpha 114.70629403
_cell_angle_beta 105.26414132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Lu3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07241500
_cell_length_b 6.46537200
_cell_length_c 13.44963600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.56002426535426,
2.913533695267903,
5.311013912695637
],
[
0.407178533455197,
0.7434697012910735,
1.4920540910175262
],
[
2.784120126345618,
5.083597689244733,
2.4678041648628777
],
[
0.9126508231105487,
3.0393925238360855,
3.3443103521253836
],
[
... | [
[
3.9287498709077044,
0,
-1.072141960781174
],
[
-0.7374512111068887,
5.827067390535806,
-2.702311313630467
],
[
0,
0,
7.734311530292045
]
] | [
71,
71,
71,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.603389 | 0 | 0 | 71 | 71 | [
"Cu",
"Lu",
"Si"
] |
mp-1221914 | mp-1221914 | Mn2CdTeO6 | # generated using pymatgen
data_Mn2CdTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40553900
_cell_length_b 6.42174993
_cell_length_c 6.42172786
_cell_angle_alpha 90.54412831
_cell_angle_beta 90.64109841
_cell_angle_gamma 90.76736304
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2CdTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40553900
_cell_length_b 6.42174993
_cell_length_c 6.42172786
_cell_angle_alpha 90.54412831
_cell_angle_beta 90.64109841
_cell_angle_gamma 90.76736304
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.789517245325071,
1.6193960757232604,
6.038036487357653
],
[
0.28500684982627617,
3.618914380237411,
4.781109502966895
],
[
4.786999231833977,
0.3284598674650423,
3.572087457529141
],
[
3.536263903222472,
4.809466626655174,
0.23514819677279317
],
[
... | [
[
6.405138017621445,
0,
-0.07167186157360905
],
[
-0.08669179485757454,
6.420875133712097,
-0.0609853542829279
],
[
0,
0,
6.42172786
]
] | [
25,
25,
25,
25,
48,
48,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.786076 | 1.0581 | 0.006104 | 1 | 1 | [
"Cd",
"Mn",
"O",
"Te"
] |
mp-2426 | mp-2426 | LiAg | # generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19202000
_cell_length_b 3.19202000
_cell_length_c 3.19202000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19202000
_cell_length_b 3.19202000
_cell_length_c 3.19202000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
1.59601,
1.59601,
1.5960100000000002
],
[
0,
0,
0
]
] | [
[
3.19202,
0,
1.954548537907167e-16
],
[
-1.954548537907167e-16,
3.19202,
1.954548537907167e-16
],
[
0,
0,
3.19202
]
] | [
3,
47
] | [
1,
1,
1
] | -0.221763 | 0 | 0 | 221 | 221 | [
"Li",
"Ag"
] |
mp-1103149 | mp-1103149 | AgMoH4S4N | # generated using pymatgen
data_AgMoH4S4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53707979
_cell_length_b 6.53707979
_cell_length_c 6.53707979
_cell_angle_alpha 101.62686993
_cell_angle_beta 101.62686993
_cell_angle_gamma 126.65001310
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_AgMoH4S4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26087600
_cell_length_b 8.26087600
_cell_length_c 5.86937000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.622338865185643,
2.920660718479118,
4.586005234690722
],
[
5.244677730666083,
2.9206607184791173,
5.90347057452955
],
[
3.31886353614116,
0.7655519048848728,
7.776412137756707
],
[
5.597765169330036,
5.075769532073363,
3.240389713456775
],
[
1.... | [
[
5.24467773096088,
0,
2.6349306796776566
],
[
2.622338864890846,
5.841321436958236,
1.3174653395426166
],
[
0,
0,
6.537079789999999
]
] | [
47,
42,
1,
1,
1,
1,
16,
16,
16,
16,
7
] | [
1,
1,
1
] | -0.580471 | 1.3912 | 0.040361 | 82 | 82 | [
"Ag",
"H",
"Mo",
"N",
"S"
] |
mp-1070152 | mp-1070152 | Ca(CoSi)2 | # generated using pymatgen
data_Ca(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67446462
_cell_length_b 5.67446462
_cell_length_c 5.67446462
_cell_angle_alpha 139.72192608
_cell_angle_beta 139.72192608
_cell_angle_gamma 58.27575845
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90743000
_cell_length_b 3.90743000
_cell_length_c 9.91272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5471130730129341,
2.7264025903054048,
1.491906342031299
],
[
2.628057227489307,
0.908800863435135,
1.4919063424971908
],
[
2.005742378146064,
2.296343480914084,
-0.20506547983857093
],
[
1.1694279223561777,
1.3388599728264559,
... | [
[
3.6685293047274934,
0,
-1.3453259672698634
],
[
-0.49335900422525236,
3.63520345374054,
-1.345325968201647
],
[
0,
0,
5.67446462
]
] | [
20,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.591725 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"Si"
] |
mp-767 | mp-767 | Yb3Ge5 | # generated using pymatgen
data_Yb3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95098560
_cell_length_b 6.95098560
_cell_length_c 4.30009600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999623
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95098560
_cell_length_b 6.95098560
_cell_length_c 4.30009600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1500480000000017,
6.019730339623453,
0.9924196219626973
],
[
2.1500480000000013,
3.8693261493211257,
-2.233956663624648
],
[
2.1500480000000004,
2.1504041903023285,
1.2415362494785462
],
[
7.682317051421083e-16,
2.0065767798744845,
3.475492667969433
... | [
[
4.300096,
0,
2.6330494012131685e-16
],
[
2.3046951154263247e-15,
6.019730339623453,
-3.475493196091703
],
[
0,
0,
6.950985600000001
]
] | [
70,
70,
70,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.570511 | 0 | 0 | 189 | 189 | [
"Yb",
"Ge"
] |
mp-4179 | mp-4179 | YbPO4 | # generated using pymatgen
data_YbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82968777
_cell_length_b 5.82968777
_cell_length_c 5.82968777
_cell_angle_alpha 106.13227692
_cell_angle_beta 106.13227692
_cell_angle_gamma 116.37781299
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00603400
_cell_length_b 7.00603400
_cell_length_c 6.14589400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
3.4089092013029134,
1.1550375118023486,
1.295031016083469
],
[
-0.9735341363044848,
3.4651125354070462,
1.2950310159424967
],
[
1.217687532499214,
2.3100750236046976,
-1.619812868987017
],
[
-1.9008885809688654,
3.569768174276434... | [
[
5.600130870106612,
0,
-1.6198128688460447
],
[
-3.1647558051081837,
4.620150047209395,
-1.6198128691279892
],
[
0,
0,
5.82968777
]
] | [
70,
70,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.981227 | 0 | 0 | 141 | 141 | [
"O",
"P",
"Yb"
] |
mp-1222874 | mp-1222874 | LaPr3Al4O12 | # generated using pymatgen
data_LaPr3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36642100
_cell_length_b 5.36642100
_cell_length_c 7.62676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaPr3Al4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36642100
_cell_length_b 5.36642100
_cell_length_c 7.62676400
_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,
3.813382
],
[
0,
0,
0
],
[
2.6832105,
2.6832105,
3.8133820000000003
],
[
2.6832105,
2.6832105,
3.285985150263569e-16
],
[
-1.6429925751317845e-16,
2.6832105,
5.721850036012
],
[
2.6832105,
0,
1.904913963988
],
[
... | [
[
5.366421,
0,
3.285985150263569e-16
],
[
-3.285985150263569e-16,
5.366421,
3.285985150263569e-16
],
[
0,
0,
7.626764
]
] | [
57,
59,
59,
59,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.670899 | 3.2836 | 0.003721 | 111 | 111 | [
"Al",
"La",
"O",
"Pr"
] |
mp-5663 | mp-5663 | BaCeO3 | # generated using pymatgen
data_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47419300
_cell_length_b 4.47419300
_cell_length_c 4.47419300
_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_BaCeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47419300
_cell_length_b 4.47419300
_cell_length_c 4.47419300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2370965,
2.2370965,
2.2370965000000003
],
[
0,
0,
0
],
[
-1.3698265340543734e-16,
2.2370965,
1.3698265340543734e-16
],
[
0,
0,
2.2370965
],
[
2.2370965,
0,
1.3698265340543734e-16
]
] | [
[
4.474193,
0,
2.739653068108747e-16
],
[
-2.739653068108747e-16,
4.474193,
2.739653068108747e-16
],
[
0,
0,
4.474193
]
] | [
56,
58,
8,
8,
8
] | [
1,
1,
1
] | -3.550276 | 2.4889 | 0.040334 | 221 | 221 | [
"Ba",
"Ce",
"O"
] |
mp-19896 | mp-19896 | Li2GePbS4 | # generated using pymatgen
data_Li2GePbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10099473
_cell_length_b 6.10099473
_cell_length_c 6.10099473
_cell_angle_alpha 114.83991962
_cell_angle_beta 114.83991962
_cell_angle_gamma 99.19709218
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2GePbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57049400
_cell_length_b 6.57049400
_cell_length_c 7.90858800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.3115711247618249,
3.7904040106147017,
-0.48756431689178703
],
[
1.9493774707739788,
1.263468003538234,
3.0504973648651905
],
[
3.8987549415479568,
2.526936007076468,
-2.696181056194291e-10
],
[
0,
0,
0
],
[
2.720127258316462,
4.345415181336... | [
[
5.536561287560112,
0,
-2.5629330485126407
],
[
-3.275612692024308,
5.053872014152936,
-0.975128633513956
],
[
0,
0,
6.10099473
]
] | [
3,
3,
32,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.062351 | 2.4018 | 0 | 121 | 121 | [
"Li",
"Ge",
"Pb",
"S"
] |
mp-1058581 | mp-1058581 | Ba | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51628266
_cell_length_b 4.51628266
_cell_length_c 7.36809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.31780417
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
... | # generated using pymatgen
data_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35714800
_cell_length_b 7.91217401
_cell_length_c 7.36809800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_... | [
[
-9.18366532084044e-16,
2.7754482227826345,
1.8420245000000006
],
[
2.178574002147339,
1.1806387810867696,
5.526073500000001
]
] | [
[
4.357148004294678,
0,
1.2342795750570383e-15
],
[
-2.1785740021473403,
3.9560870038694036,
2.765425551806847e-16
],
[
0,
0,
7.368098
]
] | [
56,
56
] | [
1,
1,
1
] | 0.018656 | 0 | 0.018656 | 63 | 63 | [
"Ba"
] |
mp-1229093 | mp-1229093 | Ag2Hg | # generated using pymatgen
data_Ag2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09151070
_cell_length_b 3.09151070
_cell_length_c 7.24398100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09151070
_cell_length_b 3.09151070
_cell_length_c 7.24398100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5457550018751367,
0.8924423344204555,
2.4814256915500015
],
[
-1.1440885290075192e-16,
1.784884668840911,
4.7625553084500005
],
[
0,
0,
0
]
] | [
[
3.091510003750273,
0,
8.757535089357511e-16
],
[
-1.5457550018751367,
2.6773270032613663,
1.8930043416423967e-16
],
[
0,
0,
7.243981
]
] | [
47,
47,
80
] | [
1,
1,
1
] | 0.0512 | 0 | 0.0512 | 164 | 164 | [
"Ag",
"Hg"
] |
mp-1523 | mp-1523 | ZrP2 | # generated using pymatgen
data_ZrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52656500
_cell_length_b 6.51519400
_cell_length_c 8.82210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52656500
_cell_length_b 6.51519400
_cell_length_c 8.82210100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
0.8816412499999999,
1.8218632438020002,
7.383251615304
],
[
2.64492375,
4.693330756198,
1.4388493846960004
],
[
0.8816412499999997,
5.079460243802,
5.849899884696001
],
[
2.6449237500000002,
1.4357337561980001,
2.972201115304
],
[
0.8816412499999... | [
[
3.526565,
0,
2.1593982696175428e-16
],
[
-3.9894057389620203e-16,
6.515194,
3.9894057389620203e-16
],
[
0,
0,
8.822101
]
] | [
40,
40,
40,
40,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.960621 | 0 | 0 | 62 | 62 | [
"Zr",
"P"
] |
mp-1224122 | mp-1224122 | Ho4Zr3O12 | # generated using pymatgen
data_Ho4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36468927
_cell_length_b 6.40438227
_cell_length_c 6.57656115
_cell_angle_alpha 99.85718150
_cell_angle_beta 98.52723842
_cell_angle_gamma 99.58451329
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36468927
_cell_length_b 6.40438227
_cell_length_c 6.57656115
_cell_angle_alpha 99.85718150
_cell_angle_beta 98.52723842
_cell_angle_gamma 99.58451329
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5791421006031026,
4.32721778984245,
4.556637696433977
],
[
3.2973852539873274,
5.3509084684924755,
0.9648827953567706
],
[
3.472536317381245,
1.8590467205457912,
-0.02021444762606661
],
[
1.7542931639970198,
0.8353560418957657,
3.57154045345114
],
... | [
[
6.294330704217696,
0,
-0.9437534050775644
],
[
-1.242652286233349,
6.186264510388241,
-1.0963844961145244
],
[
0,
0,
6.57656115
]
] | [
67,
67,
67,
67,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.958785 | 4.132 | 0 | 2 | 2 | [
"Ho",
"O",
"Zr"
] |
mp-1184637 | mp-1184637 | Ho2ZnHg | # generated using pymatgen
data_Ho2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15521431
_cell_length_b 5.15521431
_cell_length_c 5.15521431
_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_Ho2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29057399
_cell_length_b 7.29057399
_cell_length_c 7.29057399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.464546554413066,
3.1569111435485158,
7.732821465000001
],
[
1.488182184804356,
1.0523037145161733,
2.5776071550000017
],
[
0,
0,
0
],
[
2.9763643696087105,
2.104607429032345,
5.155214310000001
]
] | [
[
4.464546554413066,
0,
2.5776071550000004
],
[
1.4881821848043555,
4.209214858064686,
2.5776071550000004
],
[
0,
0,
5.15521431
]
] | [
67,
67,
30,
80
] | [
1,
1,
1
] | -0.400418 | 0 | 0.017814 | 225 | 225 | [
"Hg",
"Ho",
"Zn"
] |
mp-752542 | mp-752542 | Li2Ti2Mn3O10 | # generated using pymatgen
data_Li2Ti2Mn3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04717500
_cell_length_b 5.16560019
_cell_length_c 7.71622930
_cell_angle_alpha 75.46590387
_cell_angle_beta 75.80920670
_cell_angle_gamma 81.24603390
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Ti2Mn3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04717500
_cell_length_b 5.16560019
_cell_length_c 7.71622930
_cell_angle_alpha 75.46590387
_cell_angle_beta 75.80920670
_cell_angle_gamma 81.24603390
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.871917576245657,
3.7833404026851065,
4.760356624313639
],
[
2.504346144987401,
1.1935603348837673,
5.489534577735864
],
[
0.4884971943929329,
4.331217543479639,
6.4035321596775745
],
[
4.887766526840125,
0.6456831940892354,
3.84635904237193
],
[
... | [
[
4.893159219039617,
0,
1.237323053108047
],
[
0.483104502193441,
4.976900737568874,
1.2963388489414573
],
[
0,
0,
7.7162293
]
] | [
3,
3,
22,
22,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.527568 | 0 | 0.075369 | 2 | 2 | [
"Li",
"Mn",
"O",
"Ti"
] |
mp-1208962 | mp-1208962 | Sm2NiRuO6 | # generated using pymatgen
data_Sm2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78638400
_cell_length_b 5.38883400
_cell_length_c 9.42088000
_cell_angle_alpha 55.46220148
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38883400
_cell_length_b 5.78638400
_cell_length_c 9.42088000
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53779852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.270293396483332,
2.480327715216,
1.9789759752221412
],
[
0.11843894820387989,
3.3060562847840003,
5.814742226937943
],
[
2.812805120547486,
5.373519715215999,
1.9509829276375252
],
[
2.575927224139726,
0.412864284784,
5.842735274522559
],
[
-1.... | [
[
5.388732344687213,
0,
0.03309980177962407
],
[
-3.5431383221187293e-16,
5.786384,
3.5431383221187293e-16
],
[
0,
0,
7.7606184003804595
]
] | [
62,
62,
62,
62,
28,
28,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.60766 | 0 | 0.004233 | 14 | 14 | [
"Ni",
"O",
"Ru",
"Sm"
] |
mp-865280 | mp-865280 | NbAlFe2 | # generated using pymatgen
data_NbAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19870107
_cell_length_b 4.19870107
_cell_length_c 4.19870107
_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_NbAlFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93786000
_cell_length_b 5.93786000
_cell_length_c 5.93786000
_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
],
[
2.4241211930112687,
1.7141125339962926,
4.19870107
],
[
3.636181789516904,
2.571168800994438,
6.2980516049999995
],
[
1.2120605965056348,
0.8570562669981461,
2.099350534999999
]
] | [
[
3.6361817895169044,
0,
2.0993505350000006
],
[
1.2120605965056348,
3.4282250679925843,
2.099350535
],
[
0,
0,
4.198701069999999
]
] | [
41,
13,
26,
26
] | [
1,
1,
1
] | -0.37576 | 0.3314 | 0 | 225 | 225 | [
"Nb",
"Al",
"Fe"
] |
mp-12736 | mp-12736 | TbB2Rh2C | # generated using pymatgen
data_TbB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82374975
_cell_length_b 5.82374975
_cell_length_c 5.82374975
_cell_angle_alpha 141.78009596
_cell_angle_beta 141.78009596
_cell_angle_gamma 55.16018613
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81318200
_cell_length_b 3.81318200
_cell_length_c 10.32393000
_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
],
[
1.1259265476712386,
1.2702748761554492,
3.249656266977864
],
[
2.0445900822136425,
2.3067147842320472,
0.07735897490627848
],
[
0.5763647712545906,
2.682742245290623,
1.6635076207754338
],
[
2.5941518586302896,
0.894247415096874,... | [
[
3.6030454023181395,
0,
-1.2483672537246535
],
[
-0.4325287724332589,
3.5769896603874973,
-1.248367254391204
],
[
0,
0,
5.82374975
]
] | [
65,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.592507 | 0 | 0.010494 | 139 | 139 | [
"Tb",
"B",
"Rh",
"C"
] |
mp-1207093 | mp-1207093 | LuRu3C | # generated using pymatgen
data_LuRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13115300
_cell_length_b 4.13115300
_cell_length_c 4.13115300
_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_LuRu3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13115300
_cell_length_b 4.13115300
_cell_length_c 4.13115300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0655765,
2.0655765,
2.0655765000000006
],
[
2.0655765,
0,
1.2648008245594966e-16
],
[
-1.2648008245594966e-16,
2.0655765,
1.2648008245594966e-16
],
[
0,
0,
2.0655765
],
[
0,
0,
0
]
] | [
[
4.131153,
0,
2.529601649118993e-16
],
[
-2.529601649118993e-16,
4.131153,
2.529601649118993e-16
],
[
0,
0,
4.131153
]
] | [
71,
44,
44,
44,
6
] | [
1,
1,
1
] | -0.280171 | 0 | 0 | 221 | 221 | [
"C",
"Lu",
"Ru"
] |
mp-1095625 | mp-1095625 | TmAsPd | # generated using pymatgen
data_TmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10294500
_cell_length_b 6.96928800
_cell_length_c 7.91659500
_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_TmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10294500
_cell_length_b 6.96928800
_cell_length_c 7.91659500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0257362499999998,
3.702176386344,
2.4488799143250004
],
[
1.02573625,
0.217532386344,
1.509417585675
],
[
3.07720875,
3.267111613656,
5.4677150856750005
],
[
3.0772087499999996,
6.751755613655999,
6.407177414325001
],
[
1.02573625,
1.724118... | [
[
4.102945,
0,
2.5123292306638187e-16
],
[
-4.2674581207680294e-16,
6.969288,
4.2674581207680294e-16
],
[
0,
0,
7.916595
]
] | [
69,
69,
69,
69,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.180739 | 0.0305 | 0 | 62 | 62 | [
"As",
"Pd",
"Tm"
] |
mp-10341 | mp-10341 | SrGeTeO6 | # generated using pymatgen
data_SrGeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14922778
_cell_length_b 5.14922778
_cell_length_c 5.49372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999713
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrGeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14922778
_cell_length_b 5.14922778
_cell_length_c 5.49372000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.57461400168684,
1.4864540009567069,
5.493720000000001
],
[
0,
0,
2.74686
],
[
2.5352949357039323e-16,
2.972908001913414,
2.7468600000000007
],
[
0.6141767447163973,
1.4699707125400974,
1.6512254455200004
],
[
-1.6086703205339714,
3.19248401... | [
[
5.14922800337368,
0,
1.4586575772985914e-15
],
[
-2.5746140016868395,
4.459362002870121,
3.152992659428816e-16
],
[
0,
0,
5.49372
]
] | [
38,
32,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.273524 | 2.9719 | 0 | 149 | 149 | [
"Ge",
"O",
"Sr",
"Te"
] |
mp-573376 | mp-573376 | Lu2CCl2 | # generated using pymatgen
data_Lu2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41648690
_cell_length_b 9.41648690
_cell_length_c 9.41648620
_cell_angle_alpha 22.11422308
_cell_angle_beta 22.11422308
_cell_angle_gamma 22.11421977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2CCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61192620
_cell_length_b 3.61192620
_cell_length_c 27.54802999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.6217753453346795,
2.736325275294191,
4.5983787283067965
],
[
0.6278558965266102,
0.37172251581688454,
6.20354986122841
],
[
2.6248156209306446,
1.5540238955555377,
5.400964294767603
],
[
1.451276305706279,
0.8592291359960301,
1.989848326568376
],
[... | [
[
3.544876538238565,
0,
0.6927211947676041
],
[
1.7047547036227242,
3.1080477911110753,
0.6927211947676034
],
[
0,
0,
9.4164862
]
] | [
71,
71,
6,
17,
17
] | [
1,
1,
1
] | -1.818721 | 1.047 | 0 | 166 | 166 | [
"C",
"Cl",
"Lu"
] |
mp-1187353 | mp-1187353 | TbNbRu2 | # generated using pymatgen
data_TbNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64949862
_cell_length_b 4.64949862
_cell_length_c 4.64949862
_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_TbNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57538401
_cell_length_b 6.57538401
_cell_length_c 6.57538401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3421946399268965,
0.9490749315645443,
2.3247493099999996
],
[
4.026583919780691,
2.847224794693635,
6.974247930000001
],
[
0,
0,
0
],
[
2.6843892798537943,
1.8981498631290894,
4.649498620000001
]
] | [
[
4.02658391978069,
0,
2.3247493100000005
],
[
1.342194639926897,
3.7962997262581806,
2.3247493100000005
],
[
0,
0,
4.64949862
]
] | [
65,
41,
44,
44
] | [
1,
1,
1
] | -0.261685 | 0 | 0.009487 | 225 | 225 | [
"Nb",
"Ru",
"Tb"
] |
mp-1016 | mp-1016 | PuGe2 | # generated using pymatgen
data_PuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51088431
_cell_length_b 8.51088431
_cell_length_c 8.51088431
_cell_angle_alpha 152.53992083
_cell_angle_beta 152.53992083
_cell_angle_gamma 39.22535860
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04007400
_cell_length_b 4.04007400
_cell_length_c 16.03422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8054412950750518,
2.938221590030335,
3.2965407450681936
],
[
1.8451702423946672,
1.9588143933535562,
-0.9589014099881653
],
[
3.1789565905637507,
1.2915756112879604,
4.500070051798761
],
[
0.29405740084946863,
0.31216841461118283,
1.203529306843286
]... | [
[
3.9246281370338987,
0,
-0.9589014101008839
],
[
-0.23428765224456374,
3.917628786707113,
-0.9589014098754469
],
[
0,
0,
8.51088431
]
] | [
94,
94,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.333888 | 0 | 0.03035 | 141 | 141 | [
"Ge",
"Pu"
] |
mp-1071956 | mp-1071956 | TiNF | # generated using pymatgen
data_TiNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06200400
_cell_length_b 3.96438700
_cell_length_c 7.87082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06200400
_cell_length_b 3.96438700
_cell_length_c 7.87082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.531002,
0,
7.051583204964
],
[
-1.2137434625328444e-16,
1.9821935,
0.8192427950360002
],
[
1.5310019999999998,
1.9821935,
7.393192795016001
],
[
0,
0,
0.477633204984
],
[
0,
0,
5.703389419424
],
[
1.5310019999999998,
1.98219... | [
[
3.062004,
0,
1.874936698788196e-16
],
[
-2.427486925065689e-16,
3.964387,
2.427486925065689e-16
],
[
0,
0,
7.870826
]
] | [
22,
22,
7,
7,
9,
9
] | [
1,
1,
1
] | -2.462746 | 0.6581 | 0.022458 | 59 | 59 | [
"F",
"N",
"Ti"
] |
mp-1111240 | mp-1111240 | K2NaAsBr6 | # generated using pymatgen
data_K2NaAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84941702
_cell_length_b 7.84941702
_cell_length_c 7.84941702
_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_K2NaAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10075201
_cell_length_b 11.10075201
_cell_length_c 11.10075201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.265931514739315,
1.6022555397764764,
3.9247085100000016
],
[
6.797794544217944,
4.806766619329426,
11.774125530000001
],
[
4.53186302947863,
3.2045110795529514,
7.849417020000001
],
[
0,
0,
0
],
[
3.3513806882448876,
4.873965216667651,
... | [
[
6.797794544217944,
0,
3.9247085100000008
],
[
2.2659315147393135,
6.4090221591059,
3.9247085100000003
],
[
0,
0,
7.849417019999999
]
] | [
19,
19,
11,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.479784 | 2.5909 | 0.045852 | 225 | 225 | [
"As",
"Br",
"K",
"Na"
] |
mp-1222890 | mp-1222890 | LaFeSi2Rh | # generated using pymatgen
data_LaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84076570
_cell_length_b 5.84076570
_cell_length_c 5.84076570
_cell_angle_alpha 138.74830197
_cell_angle_beta 138.74830197
_cell_angle_gamma 59.75885055
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11498200
_cell_length_b 4.11498200
_cell_length_c 10.12877200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5536035266137289,
2.8592783909477713,
1.4708231759638657
],
[
2.098037104257181,
2.419670056896333,
-0.2666653771262102
],
[
1.207577305725001,
1.3927011310340285,
3.2083117291293015
],
[
2.7520108833684533,
0.9530927969825905,... | [
[
3.851214561745815,
0,
-1.449559673923094
],
[
-0.545600151763633,
3.8123711879303612,
-1.4495596740738144
],
[
0,
0,
5.8407657
]
] | [
57,
26,
14,
14,
45
] | [
1,
1,
1
] | -0.809236 | 0 | 0.005221 | 119 | 119 | [
"Fe",
"La",
"Rh",
"Si"
] |
mp-1104975 | mp-1104975 | Lu(FeSn)6 | # generated using pymatgen
data_Lu(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41246732
_cell_length_b 5.41246732
_cell_length_c 8.93780600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999169
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41246732
_cell_length_b 5.41246732
_cell_length_c 8.93780600
_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
],
[
-1.7763568394002505e-15,
4.687334000021249,
2.1873671379920006
],
[
1.353116999959055,
2.3436670000106243,
2.1873671379920006
],
[
4.059350999877167,
2.3436670000106243,
2.1873671379920014
],
[
-1.7763568394002505e-15,
4.68733400... | [
[
5.412467999836224,
0,
1.5332273992673543e-15
],
[
-2.7062339999181138,
4.687334000021249,
3.314180389463827e-16
],
[
0,
0,
8.937806
]
] | [
71,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.098975 | 0 | 0.018302 | 191 | 191 | [
"Fe",
"Lu",
"Sn"
] |
mp-1187444 | mp-1187444 | Ti2RuRh | # generated using pymatgen
data_Ti2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38154050
_cell_length_b 4.38154050
_cell_length_c 4.38154050
_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_Ti2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19643400
_cell_length_b 6.19643400
_cell_length_c 6.19643400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.264841793570124,
0.8943782093615893,
2.1907702499999995
],
[
3.794525380710372,
2.683134628084769,
6.572310749999999
],
[
0,
0,
0
],
[
2.5296835871402483,
1.78875641872318,
4.381540499999999
]
] | [
[
3.7945253807103714,
0,
2.1907702499999995
],
[
1.2648417935701248,
3.577512837446359,
2.1907702499999995
],
[
0,
0,
4.3815405
]
] | [
22,
22,
44,
45
] | [
1,
1,
1
] | -0.735835 | 0 | 0.016409 | 225 | 225 | [
"Rh",
"Ru",
"Ti"
] |
mp-9939 | mp-9939 | Hf2Ge | # generated using pymatgen
data_Hf2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39128079
_cell_length_b 5.39128079
_cell_length_c 5.39128079
_cell_angle_alpha 103.97029664
_cell_angle_beta 103.97029664
_cell_angle_gamma 121.14209715
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64061000
_cell_length_b 6.64061000
_cell_length_c 5.29794600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
5.052597934890774,
2.3478101819608335,
7.217510334147314
],
[
3.46074672692371,
0.8919800443305602,
4.647975535544518
],
[
1.8688955194065149,
2.347810181960834,
2.07844073719551
],
[
3.4607467273735795,
3.803640319591107,
4.647975535798306
],
[
... | [
[
4.6143289690478575,
0,
2.603113520622361
],
[
2.3071644852494315,
4.695620363921667,
1.3015567607204632
],
[
0,
0,
5.39128079
]
] | [
72,
72,
72,
72,
32,
32
] | [
1,
1,
1
] | -0.650943 | 0 | 0 | 140 | 140 | [
"Hf",
"Ge"
] |
mp-33444 | mp-33444 | Sr5(BiO4)3 | # generated using pymatgen
data_Sr5(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02723700
_cell_length_b 6.20551051
_cell_length_c 8.57717302
_cell_angle_alpha 89.46776225
_cell_angle_beta 89.85294564
_cell_angle_gamma 89.91702256
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr5(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02723700
_cell_length_b 6.20551051
_cell_length_c 8.57717302
_cell_angle_alpha 89.46776225
_cell_angle_beta 89.85294564
_cell_angle_gamma 89.91702256
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.918322073891604,
2.783216100995477,
2.118520278120685
],
[
3.0953046724114084,
5.909060539265112,
2.17076721992798
],
[
2.940751557404052,
0.296175937012742,
6.479519212495659
],
[
0.11773415592385719,
3.422020375282377,
6.... | [
[
6.027217148259898,
0,
0.015469385599434431
],
[
0.008839081555562296,
6.205236476277854,
0.057644026824204095
],
[
0,
0,
8.57717302
]
] | [
38,
38,
38,
38,
38,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.382238 | 0 | 0 | 2 | 2 | [
"Bi",
"O",
"Sr"
] |
mp-570800 | mp-570800 | U2MnN3 | # generated using pymatgen
data_U2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31151790
_cell_length_b 3.75140897
_cell_length_c 6.55246746
_cell_angle_alpha 106.62935580
_cell_angle_beta 104.64124698
_cell_angle_gamma 89.99981545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31151790
_cell_length_b 3.75140897
_cell_length_c 12.11204598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8830396988894151,
2.308083650495108,
0.6573703676270706
],
[
1.0407346665904251,
1.2754687050386375,
3.9846609999382543
],
[
0,
0,
0
],
[
2.432517471171756,
2.9814582229663875,
2.7611625655290615
],
[
0.49125369020455945,
0.6020941325673583... | [
[
3.2041035247992165,
0,
-0.8365831724279706
],
[
-0.28032915931937513,
3.583552355533745,
-1.0736094903549898
],
[
0,
0,
6.552224030348286
]
] | [
92,
92,
25,
7,
7,
7
] | [
1,
1,
1
] | -1.350326 | 0 | 0 | 71 | 71 | [
"Mn",
"N",
"U"
] |
mp-975663 | mp-975663 | Pr(CoB)4 | # generated using pymatgen
data_Pr(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08233500
_cell_length_b 7.08233500
_cell_length_c 3.78792100
_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_Pr(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08233500
_cell_length_b 7.08233500
_cell_length_c 3.78792100
_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
],
[
1.8939604999999997,
3.5411675,
3.5411675000000002
],
[
0.4002809758329996,
6.073265156205,
2.7279667129650003
],
[
0.40028097583299993,
1.0090698437949999,
4.354368287034999
],
[
2.2942414758329996,
6.269134212965,
4.55023734... | [
[
3.787921,
0,
2.3194326640365204e-16
],
[
-4.336679444119635e-16,
7.082335,
4.336679444119635e-16
],
[
0,
0,
7.082335
]
] | [
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.445886 | 0 | 0 | 86 | 86 | [
"B",
"Co",
"Pr"
] |
mp-166 | mp-166 | Ca | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80522591
_cell_length_b 3.80522591
_cell_length_c 3.80522591
_cell_angle_alpha 107.68834408
_cell_angle_beta 107.68834408
_cell_angle_gamma 113.09902716
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49004000
_cell_length_b 4.49004000
_cell_length_c 4.19500400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_... | [
[
0,
0,
0
]
] | [
[
3.625327432550274,
0,
-1.1561769889164977
],
[
-1.9356762427979333,
3.0653150700246865,
-1.156176989341406
],
[
0,
0,
3.8052259100000003
]
] | [
20
] | [
1,
1,
1
] | 0.021218 | 0 | 0.021218 | 139 | 139 | [
"Ca"
] |
mp-1221468 | mp-1221468 | Mo6OsRu | # generated using pymatgen
data_Mo6OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00238200
_cell_length_b 5.00238200
_cell_length_c 5.00238200
_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_Mo6OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00238200
_cell_length_b 5.00238200
_cell_length_c 5.00238200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5011909999999995,
3.751266252272,
3.8285258804002797e-16
],
[
1.251115747728,
0,
2.501191
],
[
-1.5315377761030836e-16,
2.501191,
3.751266252272
],
[
2.501191,
1.251115747728,
2.297625224012055e-16
],
[
3.751266252272,
0,
2.501191000000... | [
[
5.002382,
0,
3.063075552206167e-16
],
[
-3.063075552206167e-16,
5.002382,
3.063075552206167e-16
],
[
0,
0,
5.002382
]
] | [
42,
42,
42,
42,
42,
42,
76,
44
] | [
1,
1,
1
] | 0.027729 | 0 | 0.037913 | 200 | 200 | [
"Mo",
"Os",
"Ru"
] |
mp-1106079 | mp-1106079 | Tb2Co3Si5 | # generated using pymatgen
data_Tb2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92304304
_cell_length_b 7.92304304
_cell_length_c 7.92304304
_cell_angle_alpha 138.98434489
_cell_angle_beta 105.44779533
_cell_angle_gamma 88.80297231
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55144400
_cell_length_b 9.59728600
_cell_length_c 11.32130800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0003363637285996,
4.390215610180924,
2.575127801759401
],
[
5.373450586374446,
2.9305684092505904,
9.403166077459703
],
[
3.5841723239441414,
0.9692864457407715,
6.263764833988975
],
[
3.7896146261589045,
6.351497573690743,
5.7145290452301305
],
[
... | [
[
5.199617553935994,
0,
1.9448670378460626
],
[
2.174169396167052,
7.320784019431516,
2.1103838018946157
],
[
0,
0,
7.923043039478427
]
] | [
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.733859 | 0 | 0.002505 | 72 | 72 | [
"Co",
"Si",
"Tb"
] |
mp-1025389 | mp-1025389 | LuAl2Ni | # generated using pymatgen
data_LuAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33359331
_cell_length_b 5.33359331
_cell_length_c 6.86459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.64123448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02694400
_cell_length_b 9.87788400
_cell_length_c 6.86459600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.609662167510695e-16,
4.3065993795984605,
5.148447000000001
],
[
2.013472000643092,
0.6323426223998475,
1.7161490000000006
],
[
-1.856651272878449e-16,
1.4935656950562997,
6.4951022557039995
],
[
2.0134720006430915,
3.4453763069420074,
0.369493744296002... | [
[
4.026944001286183,
0,
1.1407403938968534e-15
],
[
-2.0134720006430915,
4.938942001998308,
3.265883987522618e-16
],
[
0,
0,
6.864596
]
] | [
71,
71,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.653516 | 0 | 0 | 63 | 63 | [
"Al",
"Lu",
"Ni"
] |
mp-510546 | mp-510546 | Sr2CoMoO6 | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64573484
_cell_length_b 9.81087245
_cell_length_c 5.67006749
_cell_angle_alpha 90.23915460
_cell_angle_beta 60.11654328
_cell_angle_gamma 106.67162780
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01246999
_cell_length_b 8.01246999
_cell_length_c 8.01246999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.889215151373578,
4.241297406516635,
6.498161180029567
],
[
2.9527483669412637,
1.817957861400816,
9.79646287244939
],
[
4.9221663479074165,
3.0291283840754413,
3.230119023132352
],
[
0.9856995634751011,
0.6057888389596222,
6.5284207155521745
],
[
... | [
[
5.408414540990113,
0,
1.6196833136130488
],
[
2.4665001738585666,
4.847086245476257,
1.5960163210962433
],
[
0,
0,
9.81087245
]
] | [
38,
38,
38,
38,
27,
27,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.478405 | 0 | 0 | 225 | 225 | [
"Co",
"Mo",
"O",
"Sr"
] |
mp-20724 | mp-20724 | Mg2Pb | # generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89135600
_cell_length_b 4.89135600
_cell_length_c 4.89135600
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91742199
_cell_length_b 6.91742199
_cell_length_c 6.91742199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.4120128516511457,
0.9984438625250796,
2.445678
],
[
4.236038554953437,
2.995331587575239,
7.337034000000001
],
[
0,
0,
0
]
] | [
[
4.236038554953437,
0,
2.4456780000000005
],
[
1.4120128516511457,
3.993775450100318,
2.4456780000000005
],
[
0,
0,
4.891356
]
] | [
12,
12,
82
] | [
1,
1,
1
] | -0.056426 | 0 | 0 | 225 | 225 | [
"Mg",
"Pb"
] |
mp-1114416 | mp-1114416 | Rb2LiBiF6 | # generated using pymatgen
data_Rb2LiBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26018745
_cell_length_b 6.26018745
_cell_length_c 6.26018745
_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_Rb2LiBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85324199
_cell_length_b 8.85324199
_cell_length_c 8.85324199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.421481364152525,
3.8335662366687444,
9.390281175
],
[
1.8071604547175084,
1.2778554122229153,
3.1300937250000005
],
[
3.614320909435017,
2.5557108244458306,
6.260187450000001
],
[
0,
0,
0
],
[
1.861476469344498,
1.3162626344926867,
6.26... | [
[
5.421481364152525,
0,
3.130093725000001
],
[
1.8071604547175082,
5.111421648891659,
3.1300937250000005
],
[
0,
0,
6.260187449999999
]
] | [
37,
37,
3,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.936023 | 5.0013 | 0.01154 | 225 | 225 | [
"Bi",
"F",
"Li",
"Rb"
] |
mp-36310 | mp-36310 | Al2CrS4 | # generated using pymatgen
data_Al2CrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11322731
_cell_length_b 7.11322731
_cell_length_c 7.11322731
_cell_angle_alpha 120.50298341
_cell_angle_beta 119.24200488
_cell_angle_gamma 90.22444446
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al2CrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05908000
_cell_length_b 7.19456800
_cell_length_c 10.03990000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.089886091587785,
3.6201417530023097,
3.456464043429082
],
[
6.118292338625388,
2.227917644481038,
10.63424359619415
],
[
3.064388040349425,
1.7202316011759666e-16,
1.7513362167043207
],
[
4.104089215106587,
2.924029698741674,
7.045353819811617
],
[... | [
[
6.128776080698851,
0,
3.5026724334086423
],
[
2.079402349514322,
5.848059397483348,
3.474807896283023
],
[
0,
0,
7.113227309931569
]
] | [
13,
13,
13,
13,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.154103 | 0 | 0.052796 | 74 | 74 | [
"Al",
"Cr",
"S"
] |
mp-1216754 | mp-1216754 | TlCNO | # generated using pymatgen
data_TlCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81263481
_cell_length_b 5.81263481
_cell_length_c 5.81263481
_cell_angle_alpha 113.98022560
_cell_angle_beta 113.86261713
_cell_angle_gamma 100.89639624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33325799
_cell_length_b 6.34325999
_cell_length_c 7.40268799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.7002062371540412,
3.642121184516764,
-2.6170991910595056
],
[
3.2313898859074843,
1.2337345749409594,
0.8386100879357149
],
[
-0.19557125735238448,
2.3972839473056604,
0.32963774783465283
],
[
-1.752884641202544,
4.8056705568814655,
2.6695880190760675
... | [
[
5.3109217676252936,
0,
-2.362378760535843
],
[
-3.0623672975068863,
4.81677321915161,
-1.0987837479904428
],
[
0,
0,
5.81263481
]
] | [
81,
81,
6,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.739741 | 2.773 | 0.015793 | 46 | 46 | [
"C",
"N",
"O",
"Tl"
] |
mp-1264 | mp-1264 | CdAu3 | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21592400
_cell_length_b 4.21592400
_cell_length_c 4.21592400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21592400
_cell_length_b 4.21592400
_cell_length_c 4.21592400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.2907544580121264e-16,
2.107962,
2.107962
],
[
2.107962,
0,
2.107962
],
[
2.107962,
2.107962,
2.581508916024253e-16
]
] | [
[
4.215924,
0,
2.581508916024253e-16
],
[
-2.581508916024253e-16,
4.215924,
2.581508916024253e-16
],
[
0,
0,
4.215924
]
] | [
48,
79,
79,
79
] | [
1,
1,
1
] | -0.130134 | 0 | 0 | 221 | 221 | [
"Cd",
"Au"
] |
mp-1226600 | mp-1226600 | CeNd3C8 | # generated using pymatgen
data_CeNd3C8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84655800
_cell_length_b 3.84655800
_cell_length_c 12.85673900
_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_CeNd3C8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84655800
_cell_length_b 3.84655800
_cell_length_c 12.85673900
_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
],
[
1.9232789999999997,
1.923279,
9.659280867439
],
[
0,
0,
6.4283695
],
[
1.9232789999999997,
1.923279,
3.197458132561
],
[
0,
0,
10.29850507378
],
[
1.9232789999999997,
1.923279,
7.0737649410609995
],
[
... | [
[
3.846558,
0,
2.3553374712173224e-16
],
[
-2.3553374712173224e-16,
3.846558,
2.3553374712173224e-16
],
[
0,
0,
12.856739
]
] | [
58,
60,
60,
60,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.125977 | 0 | 0.032116 | 123 | 123 | [
"C",
"Ce",
"Nd"
] |
mp-1025272 | mp-1025272 | ZnPPt5 | # generated using pymatgen
data_ZnPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92879300
_cell_length_b 3.92879300
_cell_length_c 6.99563900
_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_ZnPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92879300
_cell_length_b 3.92879300
_cell_length_c 6.99563900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9643964999999999,
1.9643965,
2.4056918859812636e-16
],
[
0,
0,
3.4978195
],
[
-1.2028459429906318e-16,
1.9643965,
2.0413694340340003
],
[
-1.2028459429906318e-16,
1.9643965,
4.954269565965999
],
[
1.9643965,
0,
2.0413694340340003
],
... | [
[
3.928793,
0,
2.4056918859812636e-16
],
[
-2.4056918859812636e-16,
3.928793,
2.4056918859812636e-16
],
[
0,
0,
6.995639
]
] | [
30,
15,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.408177 | 0 | 0 | 123 | 123 | [
"Zn",
"P",
"Pt"
] |
mp-1178577 | mp-1178577 | AlFeO3 | # generated using pymatgen
data_AlFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96358685
_cell_length_b 4.96334870
_cell_length_c 9.49449421
_cell_angle_alpha 105.15160027
_cell_angle_beta 90.00137238
_cell_angle_gamma 119.99849084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96358393
_cell_length_b 4.96358393
_cell_length_c 13.57758650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.531313620075276,
0.32172317248877536,
7.532811511902899
],
[
4.036848696638608,
2.4445238038644734,
4.083005808738351
],
[
2.974221456488056,
1.8010774588869227,
8.006440444626277
],
[
6.479756533051387,
3.9238780902626216,
4.556634741461726
],
[
... | [
[
4.79100194065141,
0,
1.2974732177140567
],
[
2.2200682124752538,
4.245601262751396,
1.2974442058037075
],
[
0,
0,
9.494528829846862
]
] | [
13,
13,
13,
13,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.534271 | 2.1124 | 0.032553 | 148 | 148 | [
"Al",
"Fe",
"O"
] |
mp-1223366 | mp-1223366 | KZrCuTe3 | # generated using pymatgen
data_KZrCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20593600
_cell_length_b 8.13900832
_cell_length_c 11.13107500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 75.02596085
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KZrCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20593600
_cell_length_b 15.72526401
_cell_length_c 11.13107500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.102970103343397,
3.9846167840510414,
2.7851730622
],
[
-0.0000021026026464766577,
3.878015219348944,
8.3507105622
],
[
5.042869573815817e-12,
0.0535287986791471,
5.259332757825
],
[
2.1029680007357068,
7.809103204720837,
10.824870257825
],
[
-0... | [
[
4.205936,
0,
2.5753930299093113e-16
],
[
-2.10296799925925,
7.862632003399986,
4.983705243426445e-16
],
[
0,
0,
11.131075
]
] | [
19,
19,
40,
40,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.983382 | 0.2194 | 0 | 36 | 36 | [
"Cu",
"K",
"Te",
"Zr"
] |
mp-1023928 | mp-1023928 | MoWSe4 | # generated using pymatgen
data_MoWSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32287684
_cell_length_b 3.32287684
_cell_length_c 23.61932200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001673
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoWSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32287684
_cell_length_b 3.32287684
_cell_length_c 23.61932200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.775021284480513e-16,
1.918463999767739,
12.957111282082
],
[
1.6614379998656332,
0.9592319998838694,
20.065936721032
],
[
1.6614379998656332,
0.9592319998838694,
11.281060573640001
],
[
-6.775021284480513e-16,
1.918463999767739,
21.749876283022
],
... | [
[
3.3228759997312673,
0,
9.412941614269206e-16
],
[
-1.6614379998656346,
2.877695999651608,
2.034675243033436e-16
],
[
0,
0,
23.619322
]
] | [
42,
74,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.054189 | 1.2829 | 0 | 156 | 156 | [
"Mo",
"Se",
"W"
] |
mp-28843 | mp-28843 | Tl2SnTe5 | # generated using pymatgen
data_Tl2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76328924
_cell_length_b 9.76328924
_cell_length_c 9.76328924
_cell_angle_alpha 128.07721975
_cell_angle_beta 128.07721975
_cell_angle_gamma 76.49996857
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl2SnTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54806000
_cell_length_b 8.54806000
_cell_length_c 15.33455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.931736078465183,
3.733187620649591,
-3.7420447115982913
],
[
0,
0,
0
],
[
4.3976041176977745,
5.599781430974386,
-0.7314224473974336
],
[
1.4658680392325916,
1.8665938103247954,
3.0106222642008547
],
[
0.5548697031878348,
5.599781430974385,... | [
[
7.6854688290198805,
0,
-3.742044711274568
],
[
-1.821996672089514,
7.466375241299182,
-3.742044711922014
],
[
0,
0,
9.76328924
]
] | [
81,
81,
81,
81,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.461578 | 0.0748 | 0 | 140 | 140 | [
"Tl",
"Sn",
"Te"
] |
mp-1228522 | mp-1228522 | Al2Zn2S5 | # generated using pymatgen
data_Al2Zn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19710700
_cell_length_b 6.57637000
_cell_length_c 9.99316704
_cell_angle_alpha 70.81608386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2Zn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57637000
_cell_length_b 6.19710700
_cell_length_c 9.99316704
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.18391614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7562205729959998,
5.219387253879351,
3.182871737057769
],
[
0.7789143788299996,
3.9019659160063926,
-0.32607554421639356
],
[
3.8774678788300005,
2.309209388078649,
8.158237327669319
],
[
3.8547740729960003,
0.9917880502056905,
4.649290046395157
],
... | [
[
6.197107,
0,
3.794633625761828e-16
],
[
-3.803247977545417e-16,
6.2111753040850415,
-2.161005256547074
],
[
0,
0,
9.99316704
]
] | [
13,
13,
13,
13,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.23436 | 3.5602 | 0.013899 | 4 | 4 | [
"Al",
"S",
"Zn"
] |
mp-1103548 | mp-1103548 | Ce3(SiPd)4 | # generated using pymatgen
data_Ce3(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69671955
_cell_length_b 12.69671955
_cell_length_c 12.69671955
_cell_angle_alpha 161.42310476
_cell_angle_beta 160.85384781
_cell_angle_gamma 26.80048730
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ce3(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09862400
_cell_length_b 4.22306600
_cell_length_c 24.70210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.4128478055139397,
1.4727160201394147,
8.170681205776134
],
[
0.5171724901164598,
2.689956348969508,
3.1621819167866043
],
[
2.7936495278155964,
0.8168620123520892,
4.38467627821784
],
[
1.1363707678148036,
3.3458103567568336,
... | [
[
4.04488399020513,
0,
-0.6615377550650171
],
[
-0.11486369457473027,
4.162672369108923,
-0.702318672372244
],
[
0,
0,
12.69671955
]
] | [
58,
58,
58,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.902077 | 0 | 0 | 71 | 71 | [
"Ce",
"Pd",
"Si"
] |
mp-622108 | mp-622108 | Ba2TmCu3O7 | # generated using pymatgen
data_Ba2TmCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82193800
_cell_length_b 3.92593400
_cell_length_c 11.73833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2TmCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82193800
_cell_length_b 3.92593400
_cell_length_c 11.73833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.910969,
0,
2.13487355376
],
[
1.910969,
0,
9.60345644624
],
[
1.910969,
0,
5.869165
],
[
-1.201970626690941e-16,
1.962967,
7.56189087765
],
[
-1.201970626690941e-16,
1.962967,
4.17643912235
],
[
-1.201970626690941e-16,
1.962... | [
[
3.821938,
0,
2.340262069119818e-16
],
[
-2.403941253381882e-16,
3.925934,
2.403941253381882e-16
],
[
0,
0,
11.73833
]
] | [
56,
56,
69,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.196327 | 0 | 0.036008 | 47 | 47 | [
"Ba",
"Cu",
"O",
"Tm"
] |
mp-1226513 | mp-1226513 | CeGa3Pd | # generated using pymatgen
data_CeGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31132700
_cell_length_b 4.31132700
_cell_length_c 6.11454812
_cell_angle_alpha 69.35684561
_cell_angle_beta 69.35684561
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31132700
_cell_length_b 4.31132700
_cell_length_c 10.60074200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.404801696437874,
3.9278049418506615,
2.923103173885263
],
[
2.8707679395436863,
0.9846160134941891,
1.5055726697500413
],
[
0.5672022092321692,
2.98145230538162,
1.505572318189434
],
[
1.3735048843170719,
1.5844856039400923,
3.6458095902510173
],
[... | [
[
4.034515126928865,
0,
-1.5199434829990126
],
[
-0.5726163336941704,
3.9936725837748606,
-1.5199441861202265
],
[
0,
0,
6.114548471560616
]
] | [
58,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.673159 | 0 | 0.012171 | 107 | 107 | [
"Ce",
"Ga",
"Pd"
] |
mp-1569 | mp-1569 | Be2C | # generated using pymatgen
data_Be2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06016582
_cell_length_b 3.06016582
_cell_length_c 3.06016582
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_Be2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32772801
_cell_length_b 4.32772801
_cell_length_c 4.32772801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
2.6501813399128378,
1.8739611968264183,
4.59024873
],
[
0.8833937799709459,
0.6246537322754729,
1.5300829100000006
],
[
0,
0,
0
]
] | [
[
2.650181339912838,
0,
1.5300829099999997
],
[
0.8833937799709453,
2.498614929101891,
1.5300829100000002
],
[
0,
0,
3.06016582
]
] | [
4,
4,
6
] | [
1,
1,
1
] | -0.231922 | 1.4433 | 0 | 225 | 225 | [
"Be",
"C"
] |
mp-1225966 | mp-1225966 | Eu2(CuNi)5 | # generated using pymatgen
data_Eu2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00493800
_cell_length_b 5.06978400
_cell_length_c 8.79404200
_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_Eu2(CuNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00493800
_cell_length_b 5.06978400
_cell_length_c 8.79404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5521736869921162e-16,
2.534892,
1.5521736869921162e-16
],
[
0,
0,
4.397021
],
[
-1.5521736869921162e-16,
2.534892,
2.929005186814
],
[
0,
0,
7.31404870161
],
[
0,
0,
1.47999329839
],
[
-1.5521736869921162e-16,
2.534892,
... | [
[
4.004938,
0,
2.4523172512418014e-16
],
[
-3.1043473739842325e-16,
5.069784,
3.1043473739842325e-16
],
[
0,
0,
8.794042
]
] | [
63,
63,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.144577 | 0 | 0 | 47 | 47 | [
"Cu",
"Eu",
"Ni"
] |
mp-1219034 | mp-1219034 | Sn2Sb4Pt3 | # generated using pymatgen
data_Sn2Sb4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94610300
_cell_length_b 8.56340183
_cell_length_c 13.03201807
_cell_angle_alpha 98.55492419
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sn2Sb4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56340183
_cell_length_b 3.94610300
_cell_length_c 13.03201807
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.55492419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9730514999999997,
2.7597697550267353,
10.123094819528784
],
[
1.9730514999999995,
8.40373986449648,
0.5981301327584948
],
[
1.9730514999999995,
5.594262227438063,
5.393265818665559
],
[
1.9730514999999995,
5.717642779601878,
1.6251984599348768
],
[... | [
[
3.946103,
0,
2.416291204027884e-16
],
[
-5.185229865629695e-16,
8.468123003693561,
-1.2738695758841627
],
[
0,
0,
13.03201807
]
] | [
50,
50,
50,
50,
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.458903 | 0 | 0.037431 | 6 | 6 | [
"Pt",
"Sb",
"Sn"
] |
mp-1432 | mp-1432 | Be2B | # generated using pymatgen
data_Be2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23126020
_cell_length_b 3.23126020
_cell_length_c 3.23126020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_Be2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56969200
_cell_length_b 4.56969200
_cell_length_c 4.56969200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
0.9327844731458618,
0.6595782263469596,
1.6156301000000004
],
[
2.7983534194375856,
1.9787346790408797,
4.8468903
],
[
0,
0,
0
]
] | [
[
2.798353419437586,
0,
1.6156300999999995
],
[
0.9327844731458612,
2.63831290538784,
1.6156301000000002
],
[
0,
0,
3.2312601999999995
]
] | [
4,
4,
5
] | [
1,
1,
1
] | 0.041493 | 0 | 0.055423 | 225 | 225 | [
"Be",
"B"
] |
mp-1222428 | mp-1222428 | Lu(VFe5)2 | # generated using pymatgen
data_Lu(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68365100
_cell_length_b 6.39451030
_cell_length_c 6.39451030
_cell_angle_alpha 97.29768702
_cell_angle_beta 111.48295671
_cell_angle_gamma 68.51704329
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68365100
_cell_length_b 8.38039000
_cell_length_c 8.44935000
_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
],
[
3.5720586403499808,
2.1292593607048897,
3.712903196143492
],
[
2.947476874478129,
3.8208024260659803,
5.2998812532221775
],
[
3.077659783009093e-19,
0,
3.1972549672568817
],
[
2.1791309203474754,
0,
4.054888399695132
],
[... | [
[
4.358261840694951,
0,
1.715266864876501
],
[
2.1612736741331586,
5.9500617867708705,
0.9030076499754053
],
[
0,
0,
6.3945099345137635
]
] | [
71,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.08399 | 0 | 0.035373 | 71 | 71 | [
"Fe",
"Lu",
"V"
] |
mp-1222789 | mp-1222789 | LaPrAl6 | # generated using pymatgen
data_LaPrAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60677390
_cell_length_b 6.60677390
_cell_length_c 4.63230700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaPrAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60677390
_cell_length_b 6.60677390
_cell_length_c 4.63230700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.316153500000001,
1.9072113649992388,
3.30338691504853
],
[
4.632307000000002,
3.814422729998479,
-6.990294488819259e-8
],
[
2.3161535000000018,
4.9219384624421725,
-1.9182735886772802
],
[
2.3161535000000004,
1.5993912651110918,
-2.931037426369612e-8
... | [
[
4.632307,
0,
2.836469970108939e-16
],
[
2.190566920282149e-15,
5.721634094997718,
-3.3033870548544177
],
[
0,
0,
6.606773900000001
]
] | [
57,
59,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.438664 | 0 | 0.000971 | 187 | 187 | [
"Al",
"La",
"Pr"
] |
mp-1004753 | mp-1004753 | PrB12 | # generated using pymatgen
data_PrB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37068389
_cell_length_b 5.37068389
_cell_length_c 5.37068389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59529400
_cell_length_b 7.59529400
_cell_length_c 7.59529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
1.5353798395388467,
2.192572516714309,
4.4669078903327435
],
[
4.666151739708923,
2.192572516714308,
6.274459889667254
],
[
4.666151739708923,
2.192572516714308,
4.466907890332743
],
[
3.6225611063188974,
3.668432544020011,
6... | [
[
4.651148684435829,
0,
2.6853419450000002
],
[
1.5503828948119418,
4.385145033428619,
2.685341945
],
[
0,
0,
5.370683889999999
]
] | [
59,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.190574 | 0 | 0.06963 | 225 | 225 | [
"B",
"Pr"
] |
mp-1030335 | mp-1030335 | Te4MoW | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55890153
_cell_length_b 3.55890153
_cell_length_c 40.11263800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999128
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55890153
_cell_length_b 3.55890153
_cell_length_c 40.11263800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
26.996727964673994
],
[
0,
0,
11.920954549305998
],
[
1.7794509995365058,
1.0273663330458596,
38.15674577111999
],
[
1.7794509995365058,
1.0273663330458596,
23.090759839423995
],
[
1.7794509995365058,
1.0273663330458596,
34.53248870... | [
[
3.5589019990730115,
0,
1.008154885433265e-15
],
[
-1.7794509995365073,
3.082098999137579,
2.1791986835975593e-16
],
[
0,
0,
40.112638
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
74,
74
] | [
1,
1,
1
] | -0.459287 | 1.7228 | 0.012671 | 156 | 156 | [
"Mo",
"Te",
"W"
] |
mp-20363 | mp-20363 | LiGa2Pt | # generated using pymatgen
data_LiGa2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36346685
_cell_length_b 4.36346685
_cell_length_c 4.36346685
_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_LiGa2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17087400
_cell_length_b 6.17087400
_cell_length_c 6.17087400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.519248760447508,
1.7813778820082382,
4.36346685
],
[
1.2596243802237543,
0.8906889410041187,
2.181733425
],
[
3.7788731406712626,
2.6720668230123565,
6.545200275000001
],
[
0,
0,
0
]
] | [
[
3.7788731406712626,
0,
2.1817334250000004
],
[
1.2596243802237543,
3.5627557640164746,
2.1817334250000004
],
[
0,
0,
4.36346685
]
] | [
3,
31,
31,
78
] | [
1,
1,
1
] | -0.622667 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Pt"
] |
mp-755524 | mp-755524 | Li2AlFeO4 | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03221000
_cell_length_b 5.55062800
_cell_length_c 6.27552200
_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_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03221000
_cell_length_b 5.55062800
_cell_length_c 6.27552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.996898982429999,
1.852999449008,
1.5702422882740004
],
[
2.48079398243,
3.6976285509919995,
1.5675187117260003
],
[
4.996898982429999,
1.852999449008,
4.705279711726
],
[
2.48079398243,
3.6976285509919995,
4.708003288274
],
[
2.5109218237,
... | [
[
5.03221,
0,
3.081339934568651e-16
],
[
-3.398779406728837e-16,
5.550628,
3.398779406728837e-16
],
[
0,
0,
6.275522
]
] | [
3,
3,
3,
3,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.48738 | 3.059 | 0.026532 | 31 | 31 | [
"Al",
"Fe",
"Li",
"O"
] |
mp-977382 | mp-977382 | Ta2VRu | # generated using pymatgen
data_Ta2VRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47427897
_cell_length_b 4.47427897
_cell_length_c 4.47427897
_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_Ta2VRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32758600
_cell_length_b 6.32758600
_cell_length_c 6.32758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2916130838794908,
0.9133083702804565,
2.237139485
],
[
3.8748392516384724,
2.739925110841371,
6.7114184550000004
],
[
2.5832261677589807,
1.826616740560914,
4.474278969999999
],
[
0,
0,
0
]
] | [
[
3.8748392516384724,
0,
2.2371394850000006
],
[
1.291613083879491,
3.653233481121828,
2.2371394850000006
],
[
0,
0,
4.47427897
]
] | [
73,
73,
23,
44
] | [
1,
1,
1
] | -0.277455 | 0 | 0 | 225 | 225 | [
"Ta",
"V",
"Ru"
] |
mp-12622 | mp-12622 | SrPdF4 | # generated using pymatgen
data_SrPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84298388
_cell_length_b 6.84298388
_cell_length_c 6.84298388
_cell_angle_alpha 128.64837220
_cell_angle_beta 128.64837220
_cell_angle_gamma 75.57701946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92983800
_cell_length_b 5.92983800
_cell_length_c 10.81571801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0272885018747606,
1.2999079031766974,
2.136855757550007
],
[
3.0818655056242825,
3.8997237095300923,
-0.43241660734998016
],
[
1.4369911070276573,
5.19963161270679,
2.989075332677081
],
[
4.726739904220908,
2.599815806353395,
2.98907533262296
],
[
... | [
[
5.344325800942772,
0,
-2.5692723649541067
],
[
-1.2351717934437287,
5.19963161270679,
-2.569272364845865
],
[
0,
0,
6.842983879999999
]
] | [
38,
38,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.86641 | 1.2023 | 0 | 140 | 140 | [
"Sr",
"Pd",
"F"
] |
mp-763609 | mp-763609 | Li4Mn5O10 | # generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Mn5O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19379300
_cell_length_b 5.23620470
_cell_length_c 7.98751745
_cell_angle_alpha 108.13991098
_cell_angle_beta 89.29211256
_cell_angle_gamma 93.46978021
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.51871124362492,
4.342275190749152,
7.819445534704998
],
[
3.068569024820924,
1.5383362727031085,
6.863421925047647
],
[
3.1643822467254608,
2.3580620550458757,
4.092558924352858
],
[
3.0077374594666915,
0.38091710524872374,
1.7548989283235101
],
[
... | [
[
5.193396601260063,
0,
0.06416750633639208
],
[
0.29678770263994775,
4.967101831430259,
1.6302319209443625
],
[
0,
0,
7.98751745
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06226 | 0.7011 | 0.070068 | 1 | 1 | [
"Li",
"Mn",
"O"
] |
mp-757095 | mp-757095 | Li2Fe(PO4)2 | # generated using pymatgen
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92879811
_cell_length_b 4.92682767
_cell_length_c 7.32633152
_cell_angle_alpha 89.95705750
_cell_angle_beta 90.02709819
_cell_angle_gamma 120.01686305
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92781289
_cell_length_b 4.92781289
_cell_length_c 7.32633152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4629862950670023,
1.4232904809061013,
5.111076178749796
],
[
4.924227523694499,
2.8435549695258824,
2.221011802135012
],
[
0.00019945654310301887,
0.00014937902682820206,
7.325818837349257
],
[
2.4622109859130434,
1.420163479944497,
1.6734198079252376
... | [
[
4.926556918950081,
0,
0.0013615099645587297
],
[
2.4613066847762006,
4.267972195091488,
0.0036925979401850706
],
[
0,
0,
7.32633152
]
] | [
3,
3,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.391071 | 0 | 0.0656 | 147 | 147 | [
"Fe",
"Li",
"O",
"P"
] |
mp-2920 | mp-2920 | LaAlO3 | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39321428
_cell_length_b 5.39321428
_cell_length_c 5.39321442
_cell_angle_alpha 60.22322653
_cell_angle_beta 60.22322653
_cell_angle_gamma 60.22321289
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41140059
_cell_length_b 5.41140059
_cell_length_c 13.18829298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.675849524458374,
3.3119222140193454,
8.062495288908341
],
[
1.5586165081527916,
1.1039740713397819,
2.687498429636114
],
[
0,
0,
0
],
[
3.1172330163055824,
2.2079481426795637,
5.374996859272227
],
[
2.151694648849688,
3.3119222140193454,
... | [
[
4.681131183449926,
0,
2.6783896492722277
],
[
1.553334849161239,
4.4158962853591275,
2.6783896492722277
],
[
0,
0,
5.39321442
]
] | [
57,
57,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.722193 | 4.1049 | 0 | 167 | 167 | [
"La",
"Al",
"O"
] |
mp-6982 | mp-6982 | ErB2Rh2C | # generated using pymatgen
data_ErB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82358595
_cell_length_b 5.82358595
_cell_length_c 5.82358595
_cell_angle_alpha 142.03847992
_cell_angle_beta 142.03847992
_cell_angle_gamma 54.77084055
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78825000
_cell_length_b 3.78825000
_cell_length_c 10.34190201
_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
],
[
1.1232252685995427,
1.2649895325588645,
3.265644996855926
],
[
2.035255558232157,
2.292128791276175,
0.09367955040219074
],
[
0.5777232709474275,
2.66783874287628,
1.6796622737146691
],
[
2.580757555884272,
0.8892795809587599,
... | [
[
3.5822746983526947,
0,
-1.2321307015421639
],
[
-0.4237938715209949,
3.5571183238350406,
-1.2321307011997198
],
[
0,
0,
5.82358595
]
] | [
68,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.578088 | 0 | 0.040683 | 139 | 139 | [
"Er",
"B",
"Rh",
"C"
] |
mp-1205845 | mp-1205845 | Ba2GdUO6 | # generated using pymatgen
data_Ba2GdUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27071203
_cell_length_b 6.27071203
_cell_length_c 6.27071203
_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_Ba2GdUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86812600
_cell_length_b 8.86812600
_cell_length_c 8.86812600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.430595917796687,
3.840011199358021,
9.406068045000001
],
[
1.8101986392655605,
1.280003733119342,
3.135356015000001
],
[
3.620397278531125,
2.5600074662386816,
6.270712030000002
],
[
0,
0,
0
],
[
2.6894265999459597,
3.876598826065504,
4... | [
[
5.430595917796687,
0,
3.135356015000001
],
[
1.8101986392655625,
5.1200149324773605,
3.135356015000001
],
[
0,
0,
6.27071203
]
] | [
56,
56,
64,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.618614 | 0.857 | 0 | 225 | 225 | [
"Ba",
"Gd",
"O",
"U"
] |
mp-1096915 | mp-1096915 | Cs | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28524519
_cell_length_b 5.28524519
_cell_length_c 5.11005811
_cell_angle_alpha 73.27175167
_cell_angle_beta 73.27175167
_cell_angle_gamma 110.33001882
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | # generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03802201
_cell_length_b 8.67626401
_cell_length_c 5.11005811
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.25806989
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
... | [
[
2.446902019346454,
0,
-0.7354209540205107
]
] | [
[
4.893804038692908,
0,
-1.4708419080410213
],
[
-2.140374668132517,
4.46999410742879,
-1.8362368251363046
],
[
0,
0,
5.28524519
]
] | [
55
] | [
1,
1,
1
] | 0.042209 | 0 | 0.042209 | 12 | 12 | [
"Cs"
] |
mp-1227092 | mp-1227092 | CaGdAlO4 | # generated using pymatgen
data_CaGdAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52906085
_cell_length_b 6.52906085
_cell_length_c 6.52906085
_cell_angle_alpha 147.12550421
_cell_angle_beta 147.12550421
_cell_angle_gamma 47.17798863
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaGdAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69499200
_cell_length_b 3.69499200
_cell_length_c 11.96698001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0800198019402263,
2.2696746955688525,
0.5213147533388132
],
[
1.157684022507195,
1.2632409215037126,
3.92405263692505
],
[
0.018177132344280884,
0.01983451180673232,
0.06161268767693277
],
[
2.694674128849338,
2.94037281633011,
2.604729472220016
],
... | [
[
3.5439785000103368,
0,
-1.0455535809735685
],
[
-0.3084618847948004,
3.5305289794824355,
-1.0455535805905503
],
[
0,
0,
6.52906085
]
] | [
20,
64,
13,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.572301 | 2.7112 | 0.026641 | 107 | 107 | [
"Al",
"Ca",
"Gd",
"O"
] |
mp-1215944 | mp-1215944 | Zr2Ti(PbO3)3 | # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24351882
_cell_length_b 9.24351882
_cell_length_c 4.22699455
_cell_angle_alpha 89.57815239
_cell_angle_beta 89.57815239
_cell_angle_gamma 142.77031171
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90115200
_cell_length_b 17.51990199
_cell_length_c 4.22699455
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.32166293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.160427539167649,
1.7363388858833406,
3.677390195272349
],
[
4.200923562683035,
3.58847507164216,
7.4207965251131345
],
[
4.14738713095483,
5.443065750889722,
11.106981020783683
],
[
1.7723415266527274,
0.5301929579736387,
6.494458169753582
],
[
... | [
[
4.226879981388065,
0,
0.031121514592522867
],
[
0.1222466107659618,
5.591101341097973,
1.8836763124851232
],
[
0,
0,
9.24351882
]
] | [
40,
40,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.801615 | 2.9968 | 0.025782 | 8 | 8 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-16319 | mp-16319 | Rb3Sb | # generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43046967
_cell_length_b 6.43046967
_cell_length_c 11.38389300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43046967
_cell_length_b 6.43046967
_cell_length_c 11.38389300
_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,
8.53791975
],
[
0,
0,
2.84597325
],
[
3.2152349987761277,
1.8563166659763812,
4.772571917427002
],
[
2.252307229429836e-15,
3.7126333319527616,
10.464518417427001
],
[
2.252307229429836e-15,
3.7126333319527616,
6.611321082573002
]... | [
[
6.430469997552253,
0,
1.82160389506453e-15
],
[
-3.215234998776124,
5.568949997929144,
3.937527049189818e-16
],
[
0,
0,
11.383893
]
] | [
37,
37,
37,
37,
37,
37,
51,
51
] | [
1,
1,
1
] | -0.395675 | 0.0878 | 0 | 194 | 194 | [
"Rb",
"Sb"
] |
mp-1102456 | mp-1102456 | PuSb2 | # generated using pymatgen
data_PuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40595066
_cell_length_b 4.40595066
_cell_length_c 17.15059000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.07039956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22712600
_cell_length_b 6.23478200
_cell_length_c 17.15059000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8287741029800024,
2.825300510174095,
15.31696897133
],
[
1.5825901653596584,
1.5806468239640683,
1.8336210286700003
],
[
3.7882722995294884,
3.7836204910331492,
6.741673971330001
],
[
0.6230919688101721,
0.6223268431050131,
10.408916028670001
],
[
... | [
[
4.40595066,
0,
2.697866686485084e-16
],
[
0.005413608339660311,
4.405947334138163,
2.697866686485084e-16
],
[
0,
0,
17.15059
]
] | [
94,
94,
94,
94,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.62835 | 0 | 0 | 64 | 64 | [
"Pu",
"Sb"
] |
mp-1214336 | mp-1214336 | BaSmCuBO5 | # generated using pymatgen
data_BaSmCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52725900
_cell_length_b 5.52725900
_cell_length_c 7.58966700
_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_BaSmCuBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52725900
_cell_length_b 5.52725900
_cell_length_c 7.58966700
_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,
0.059556116949
],
[
2.7636295,
2.7636295,
0.05955611694900034
],
[
0,
0,
3.8951992564080005
],
[
2.7636295,
2.7636295,
3.8951992564080005
],
[
2.7636295,
0,
5.55518086398
],
[
-1.6922350106021e-16,
2.7636295,
5.55518... | [
[
5.527259,
0,
3.3844700212042e-16
],
[
-3.3844700212042e-16,
5.527259,
3.3844700212042e-16
],
[
0,
0,
7.589667
]
] | [
56,
56,
62,
62,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.85397 | 0 | 0.001695 | 100 | 100 | [
"B",
"Ba",
"Cu",
"O",
"Sm"
] |
mp-555140 | mp-555140 | Cs2Li3GaO4 | # generated using pymatgen
data_Cs2Li3GaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26040657
_cell_length_b 8.26040657
_cell_length_c 8.26040657
_cell_angle_alpha 144.10213318
_cell_angle_beta 104.37690174
_cell_angle_gamma 86.65415300
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2Li3GaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09120600
_cell_length_b 10.12835400
_cell_length_c 12.01804200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.4370427891015805,
2.884590980042971,
7.142326507460555
],
[
2.4178063565061536,
4.860192242788641,
4.7380869377249395
],
[
5.332140752066664,
6.756982591458776,
4.001818438286924
],
[
1.5227083935410708,
0.9878006313728351,
7.878595006898571
],
[
... | [
[
4.843424942025607,
0,
1.5689529503190927
],
[
2.011424203582128,
7.744783222831611,
2.051053925738958
],
[
0,
0,
8.260406569127445
]
] | [
55,
55,
55,
55,
3,
3,
3,
3,
3,
3,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.005659 | 3.8453 | 0 | 72 | 72 | [
"Cs",
"Ga",
"Li",
"O"
] |
mp-20411 | mp-20411 | InN | # generated using pymatgen
data_InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57375444
_cell_length_b 3.57375444
_cell_length_c 3.57375444
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InN... | # generated using pymatgen
data_InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05405200
_cell_length_b 5.05405200
_cell_length_c 5.05405200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InN... | [
[
0,
0,
0
],
[
3.094962131927431,
2.1884687110014602,
5.36063166
]
] | [
[
3.094962131927431,
0,
1.7868772199999998
],
[
1.0316540439758104,
2.9179582813352805,
1.7868772200000005
],
[
0,
0,
3.57375444
]
] | [
49,
7
] | [
1,
1,
1
] | -0.069053 | 0.038 | 0.009793 | 216 | 216 | [
"In",
"N"
] |
mp-755257 | mp-755257 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61400600
_cell_length_b 4.65220800
_cell_length_c 9.53219135
_cell_angle_alpha 89.08844679
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65220800
_cell_length_b 4.61400600
_cell_length_c 9.53219135
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.91155321
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
4.448944549356,
3.3381461663771947,
8.687019906487608
],
[
0.06929314210799967,
3.6519071873120126,
2.30843277935228
],
[
0.06858258518399972,
3.629314272666333,
5.523075773820163
],
[
2.376296142108,
0.9997120520703364,
7.149746902162324
],
[
2.... | [
[
4.614006,
0,
2.8252638395733413e-16
],
[
-2.8482953061809197e-16,
4.651619239382349,
-0.07401166848539607
],
[
0,
0,
9.53219135
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.34593 | 0.2115 | 0.041148 | 4 | 4 | [
"F",
"Mn",
"O"
] |
mp-19205 | mp-19205 | ErVO3 | # generated using pymatgen
data_ErVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29323100
_cell_length_b 5.71851800
_cell_length_c 7.61188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29323100
_cell_length_b 5.71851800
_cell_length_c 7.61188000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.534192566791,
2.44935562976,
5.70891
],
[
5.180808066790999,
0.40990337024,
1.9029700000000005
],
[
0.11242293320899968,
5.308614629760001,
5.70891
],
[
2.7590384332089997,
3.26916237024,
1.9029700000000005
],
[
-1.750791191141631e-16,
2.85... | [
[
5.293231,
0,
3.2411692006487715e-16
],
[
-3.501582382283262e-16,
5.718518,
3.501582382283262e-16
],
[
0,
0,
7.61188
]
] | [
68,
68,
68,
68,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.310516 | 1.584 | 0 | 62 | 62 | [
"Er",
"O",
"V"
] |
mp-1173084 | mp-1173084 | K2O | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61730504
_cell_length_b 7.61730504
_cell_length_c 7.61730504
_cell_angle_alpha 139.73930879
_cell_angle_beta 139.73930879
_cell_angle_gamma 58.24933564
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24309800
_cell_length_b 5.24309800
_cell_length_c 13.30838800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | [
[
1.2779737407542346,
1.4629443956948616,
3.4865045618168096
],
[
2.98341601020688,
3.4152280230598455,
0.5219025177740123
],
[
1.5873593515264464,
4.634771127748521,
4.330555037694475
],
[
-0.11808291792619946,
2.6824875003835373,
-0.32214795826272813
]... | [
[
4.922808192841426,
0,
-1.8044489800455166
],
[
-0.6614184418803106,
4.878172418754706,
-1.804448980363664
],
[
0,
0,
7.617305040000001
]
] | [
19,
19,
19,
19,
8,
8
] | [
1,
1,
1
] | -1.208402 | 0.4029 | 0.039455 | 141 | 141 | [
"K",
"O"
] |
mp-867152 | mp-867152 | EuMgGe | # generated using pymatgen
data_EuMgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54708500
_cell_length_b 7.66810300
_cell_length_c 8.50153300
_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_EuMgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54708500
_cell_length_b 7.66810300
_cell_length_c 8.50153300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1367712499999996,
7.534501641431,
5.799694803402001
],
[
1.1367712499999998,
3.700450141431,
6.952604696598001
],
[
3.41031375,
3.967652858569,
1.5489283034020005
],
[
3.4103137500000003,
0.13360135856900002,
2.701838196598
],
[
3.41031375,
... | [
[
4.547085,
0,
2.784286545350471e-16
],
[
-4.695358897241109e-16,
7.668103,
4.695358897241109e-16
],
[
0,
0,
8.501533
]
] | [
63,
63,
63,
63,
12,
12,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.571068 | 0 | 0 | 62 | 62 | [
"Eu",
"Ge",
"Mg"
] |
mp-865915 | mp-865915 | Li2AcPb | # generated using pymatgen
data_Li2AcPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19780336
_cell_length_b 5.19780336
_cell_length_c 5.19780336
_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_Li2AcPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35080401
_cell_length_b 7.35080401
_cell_length_c 7.35080401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.501429753636112,
3.1829915038309853,
7.796705039999998
],
[
1.5004765845453705,
1.060997167943662,
2.598901679999999
],
[
3.000953169090741,
2.121994335887324,
5.197803359999998
],
[
0,
0,
0
]
] | [
[
4.501429753636112,
0,
2.598901679999999
],
[
1.5004765845453698,
4.2439886717746464,
2.598901679999999
],
[
0,
0,
5.197803359999999
]
] | [
3,
3,
89,
82
] | [
1,
1,
1
] | -0.30629 | 0 | 0 | 225 | 225 | [
"Ac",
"Li",
"Pb"
] |
mp-2490 | mp-2490 | GaP | # generated using pymatgen
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89354207
_cell_length_b 3.89354207
_cell_length_c 3.89354207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaP... | # generated using pymatgen
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50630000
_cell_length_b 5.50630000
_cell_length_c 5.50630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaP... | [
[
0,
0,
0
],
[
1.123968781107815,
0.7947659469633156,
1.946771034999999
]
] | [
[
3.3719063433234493,
0,
1.9467710349999996
],
[
1.1239687811078156,
3.179063787853261,
1.9467710349999994
],
[
0,
0,
3.8935420699999996
]
] | [
31,
15
] | [
1,
1,
1
] | -0.409839 | 1.6843 | 0 | 216 | 216 | [
"Ga",
"P"
] |
mvc-5434 | mvc-5434 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95032381
_cell_length_b 5.95032381
_cell_length_c 5.89691560
_cell_angle_alpha 60.42761855
_cell_angle_beta 60.42761855
_cell_angle_gamma 59.31119305
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34184400
_cell_length_b 5.88826600
_cell_length_c 5.89691560
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.60463152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.8211193648317833,
4.2532735118712495,
-1.4421713245316805
],
[
4.281116150570057,
0.6004214860190175,
1.5688058242236749
],
[
1.7299983928691367,
2.426847498945133,
0.06331724984599774
],
[
-0.828498015626396,
2.426847498945133,
1.5200311021689588
]... | [
[
5.116992816991066,
0,
-2.9134277046459225
],
[
-1.6569960312527925,
4.853694997890267,
-2.9102616056620834
],
[
0,
0,
5.95032381
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.081329 | 0 | 0.048332 | 12 | 12 | [
"Cu",
"O",
"Zn"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.