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-1187580 | mp-1187580 | TmCo2Sn | # generated using pymatgen
data_TmCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51132571
_cell_length_b 4.51132571
_cell_length_c 4.51132571
_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_TmCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37997800
_cell_length_b 6.37997800
_cell_length_c 6.37997800
_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
],
[
1.3023075565352902,
0.9208705044165874,
2.2556628549999997
],
[
3.9069226696058696,
2.7626115132497597,
6.766988565000001
],
[
2.60461511307058,
1.8417410088331732,
4.511325710000001
]
] | [
[
3.9069226696058696,
0,
2.2556628550000006
],
[
1.30230755653529,
3.6834820176663463,
2.2556628550000006
],
[
0,
0,
4.51132571
]
] | [
69,
27,
27,
50
] | [
1,
1,
1
] | -0.313003 | 0 | 0.051956 | 225 | 225 | [
"Co",
"Sn",
"Tm"
] |
mp-9122 | mp-9122 | CaP3 | # generated using pymatgen
data_CaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60947200
_cell_length_b 5.63901620
_cell_length_c 5.69460509
_cell_angle_alpha 70.07614778
_cell_angle_beta 79.62722193
_cell_angle_gamma 74.68433967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60947200
_cell_length_b 5.63901620
_cell_length_c 5.69460509
_cell_angle_alpha 70.07614778
_cell_angle_beta 79.62722193
_cell_angle_gamma 74.68433967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
4.475734297227316,
3.3250718516229627,
5.607278191731605
],
[
2.204542156200687,
1.8474081186696962,
3.0189355074848057
],
[
4.234762937024865,
4.138056390953711,
2.72061020890398
],
[
2.4455135164031385,
1.0344235793389476,
5.90560349031243
],
[
... | [
[
5.517797109634117,
0,
1.009995631523912
],
[
1.1624793437938863,
5.172479970292659,
1.9216129776924986
],
[
0,
0,
5.69460509
]
] | [
20,
20,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.624377 | 0.0631 | 0 | 2 | 2 | [
"Ca",
"P"
] |
mp-974253 | mp-974253 | HoErZn2 | # generated using pymatgen
data_HoErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01121060
_cell_length_b 5.01121060
_cell_length_c 5.01121060
_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_HoErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08692199
_cell_length_b 7.08692199
_cell_length_c 7.08692199
_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
],
[
2.893223788875906,
2.04581816060439,
5.0112106
],
[
1.446611894437953,
1.022909080302195,
2.5056053000000005
],
[
4.339835683313859,
3.068727240906584,
7.516815899999999
]
] | [
[
4.33983568331386,
0,
2.5056052999999996
],
[
1.4466118944379518,
4.091636321208778,
2.5056053
],
[
0,
0,
5.011210599999999
]
] | [
67,
68,
30,
30
] | [
1,
1,
1
] | -0.352037 | 0 | 0.000308 | 225 | 225 | [
"Ho",
"Er",
"Zn"
] |
mp-1218686 | mp-1218686 | Sr2TiMnO6 | # generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50591241
_cell_length_b 5.50591241
_cell_length_c 9.53652003
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78653600
_cell_length_b 7.78653600
_cell_length_c 7.78653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8753689787159913,
1.7607967050082052,
9.536520030701732
],
[
6.709194283670646,
4.108525645019146,
6.357680021637375
],
[
0.958456326238663,
0.5869322350027345,
6.357680020233911
],
[
4.792281631193318,
2.934661175013675,
3.1788400111695534
],
[
... | [
[
5.27150979429267,
0,
1.5894200059356427
],
[
2.39614081561664,
4.6954578800218805,
1.5894200059356427
],
[
0,
0,
9.53652003
]
] | [
38,
38,
38,
38,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028484 | 0.9952 | 0 | 225 | 225 | [
"Mn",
"O",
"Sr",
"Ti"
] |
mp-1188017 | mp-1188017 | ZrScTc2 | # generated using pymatgen
data_ZrScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62859230
_cell_length_b 4.62859230
_cell_length_c 4.62859230
_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_ZrScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54581801
_cell_length_b 6.54581801
_cell_length_c 6.54581801
_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
],
[
2.672319010374029,
1.889614893729199,
4.628592299999999
],
[
4.008478515561044,
2.8344223405937994,
6.942888450000001
],
[
1.3361595051870143,
0.944807446864599,
2.3142961499999997
]
] | [
[
4.008478515561044,
0,
2.3142961500000006
],
[
1.3361595051870148,
3.7792297874583998,
2.3142961500000006
],
[
0,
0,
4.6285923
]
] | [
40,
21,
43,
43
] | [
1,
1,
1
] | -0.223832 | 0 | 0.015362 | 225 | 225 | [
"Sc",
"Tc",
"Zr"
] |
mp-978507 | mp-978507 | SmTh3 | # generated using pymatgen
data_SmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05395500
_cell_length_b 5.05395500
_cell_length_c 5.05395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05395500
_cell_length_b 5.05395500
_cell_length_c 5.05395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
-1.5473274534461904e-16,
2.5269775,
2.5269775
],
[
2.5269775,
0,
2.5269775
],
[
2.5269775,
2.5269775,
3.094654906892381e-16
]
] | [
[
5.053955,
0,
3.094654906892381e-16
],
[
-3.094654906892381e-16,
5.053955,
3.094654906892381e-16
],
[
0,
0,
5.053955
]
] | [
62,
90,
90,
90
] | [
1,
1,
1
] | 0.042965 | 0 | 0.042965 | 221 | 221 | [
"Sm",
"Th"
] |
mp-1106137 | mp-1106137 | Eu7Au3 | # generated using pymatgen
data_Eu7Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82958772
_cell_length_b 10.82958772
_cell_length_c 6.81095500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu7Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82958772
_cell_length_b 10.82958772
_cell_length_c 6.81095500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1432761653650014,
3.1262327462307207,
5.414793767242809
],
[
6.548753665365003,
6.252465492461441,
-1.8551438257481378e-7
],
[
1.7137861190100006,
1.1759105638654606,
8.79284004864033
],
[
1.7137861190100028,
7.026867732262998,
5.414788236714781
],
... | [
[
6.810955,
0,
4.17050711994333e-16
],
[
3.590699051333812e-15,
9.378698238692161,
-5.414794138271573
],
[
0,
0,
10.82958772
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.532078 | 0 | 0 | 186 | 186 | [
"Au",
"Eu"
] |
mp-643013 | mp-643013 | ZrP2(HO3)2 | # generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51709575
_cell_length_b 5.51709575
_cell_length_c 5.62376600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999698
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51709575
_cell_length_b 5.51709575
_cell_length_c 5.62376600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
-1.166366855018824e-15,
3.1852966679407246,
1.6405818888180004
],
[
2.7585480009202166,
1.592648333970362,
3.9831841111820014
],
[
-1.166366855018824e-15,
3.1852966679407246,
3.044785645124001
],
[
2.7585480009202166,
1.592648333... | [
[
5.517096001840433,
0,
1.562866100024256e-15
],
[
-2.7585480009202183,
4.777945001911086,
3.378246825413483e-16
],
[
0,
0,
5.623766
]
] | [
40,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.52991 | 4.1314 | 0.003428 | 147 | 147 | [
"H",
"O",
"P",
"Zr"
] |
mp-1186155 | mp-1186155 | NaCeHg2 | # generated using pymatgen
data_NaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35114512
_cell_length_b 5.35114512
_cell_length_c 5.35114512
_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_NaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56766200
_cell_length_b 7.56766200
_cell_length_c 7.56766200
_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
],
[
3.0894850755047507,
2.184595847264043,
5.35114512
],
[
4.634227613257127,
3.276893770896064,
8.026717679999999
],
[
1.5447425377523758,
1.0922979236320216,
2.6755725600000004
]
] | [
[
4.634227613257127,
0,
2.67557256
],
[
1.5447425377523758,
4.369191694528085,
2.67557256
],
[
0,
0,
5.351145119999999
]
] | [
11,
58,
80,
80
] | [
1,
1,
1
] | -0.279043 | 0 | 0.007801 | 225 | 225 | [
"Ce",
"Hg",
"Na"
] |
mp-1519895 | mp-1519895 | CaEuTiNbO6 | # generated using pymatgen
data_CaEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65348504
_cell_length_b 5.65348504
_cell_length_c 5.65348504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99523522
_cell_length_b 7.99523522
_cell_length_c 7.99523522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.896061664555282,
3.4620384041145367,
8.48022756
],
[
1.6320205548517592,
1.1540128013715139,
2.8267425200000003
],
[
3.264041109703521,
2.308025602743025,
5.65348504
],
[
0,
0,
0
],
[
2.4577303221200575,
3.448321254031291,
4.25691378921... | [
[
4.896061664555283,
0,
2.8267425199999994
],
[
1.6320205548517597,
4.616051205486047,
2.82674252
],
[
0,
0,
5.653485039999999
]
] | [
20,
63,
22,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.316488 | 0 | 0.070349 | 216 | 216 | [
"Ca",
"Eu",
"Nb",
"O",
"Ti"
] |
mp-38327 | mp-38327 | Ca(TbS2)2 | # generated using pymatgen
data_Ca(TbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27587104
_cell_length_b 7.27587104
_cell_length_c 7.27587104
_cell_angle_alpha 109.52387352
_cell_angle_beta 109.52387352
_cell_angle_gamma 109.36596612
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(TbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39599200
_cell_length_b 8.39599200
_cell_length_c 8.41236200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8521816596184404,
4.456981567104206,
-1.206342313770616
],
[
0,
0,
0
],
[
4.291391646908324,
2.9865639216956335,
-2.4369280612376474
],
[
-0.41684962475023524,
5.199811828288241,
2.4463823509711005
],
[
-0.010447314935659476,
1.470417645408... | [
[
6.857525344708447,
0,
-2.431593205073114
],
[
-3.4354413503143766,
5.942642089472275,
-2.412684628312079
],
[
0,
0,
7.27587104
]
] | [
20,
20,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.359802 | 2.3188 | 0.022973 | 122 | 122 | [
"Ca",
"S",
"Tb"
] |
mp-871 | mp-871 | FeSi | # generated using pymatgen
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44822100
_cell_length_b 4.44822100
_cell_length_c 4.44822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44822100
_cell_length_b 4.44822100
_cell_length_c 4.44822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
3.841857306164,
2.8304741938360003,
1.6177468061640006
],
[
2.8304741938360003,
1.6177468061640001,
3.8418573061640005
],
[
1.617746806164,
3.841857306164,
2.8304741938360003
],
[
0.606363693836,
0.606363693836,
0.6063636938360001
],
[
0.70809895... | [
[
4.448221,
0,
2.7237498047750196e-16
],
[
-2.7237498047750196e-16,
4.448221,
2.7237498047750196e-16
],
[
0,
0,
4.448221
]
] | [
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.475988 | 0.1664 | 0 | 198 | 198 | [
"Fe",
"Si"
] |
mp-20928 | mp-20928 | Sb2Ru | # generated using pymatgen
data_Sb2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22278400
_cell_length_b 6.02679500
_cell_length_c 6.74306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sb2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22278400
_cell_length_b 6.02679500
_cell_length_c 6.74306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.6113919999999997,
4.1141795531600005,
0.9596258093450003
],
[
1.6113919999999997,
1.91261544684,
5.783439190655
],
[
-6.740346089806228e-17,
1.10078205316,
2.411906690655
],
[
-3.0163129939530133e-16,
4.926012946839999,
4.331158309345001
],
[
1... | [
[
3.222784,
0,
1.9733860549716516e-16
],
[
-3.690347602933636e-16,
6.026795,
3.690347602933636e-16
],
[
0,
0,
6.743065
]
] | [
51,
51,
51,
51,
44,
44
] | [
1,
1,
1
] | -0.381808 | 0.0892 | 0 | 58 | 58 | [
"Sb",
"Ru"
] |
mp-849316 | mp-849316 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71915300
_cell_length_b 5.69472028
_cell_length_c 7.90528300
_cell_angle_alpha 87.35846921
_cell_angle_beta 88.53203279
_cell_angle_gamma 88.27782488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71915300
_cell_length_b 5.69472028
_cell_length_c 7.90528300
_cell_angle_alpha 87.35846921
_cell_angle_beta 88.53203279
_cell_angle_gamma 88.27782488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.441039317300954,
2.843145513137288,
0.1916742797385691
],
[
2.3142566059428784,
1.0217525756381998,
2.7697174817244967
],
[
2.567822028659029,
4.6645384506363765,
5.518914077752641
],
[
4.64021674401278,
1.9878591072932765,
5.559753632480911
],
[
... | [
[
4.7176041914051785,
0,
0.12089553608506802
],
[
0.164474443196729,
5.686291026274576,
0.26245302339207016
],
[
0,
0,
7.905283
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.084663 | 0.9054 | 0.055159 | 2 | 2 | [
"Co",
"F",
"O"
] |
mp-16645 | mp-16645 | SmMgPt | # generated using pymatgen
data_SmMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50064378
_cell_length_b 7.50064378
_cell_length_c 4.12723500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999810
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50064378
_cell_length_b 7.50064378
_cell_length_c 4.12723500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0204544009763817e-15,
2.6653678730184183,
5.961792862098805
],
[
1.4664874158185528e-15,
3.8303803095647,
2.21147093346553
],
[
2.4869418167949345e-15,
6.495748182583118,
-0.6726204463786637
],
[
2.0636175000000025,
6.495748182583117,
1.929442888628697... | [
[
4.127235,
0,
2.527202566039463e-16
],
[
2.4869418167949345e-15,
6.495748182583118,
-3.750322105407164
],
[
0,
0,
7.50064378
]
] | [
62,
62,
62,
12,
12,
12,
78,
78,
78
] | [
1,
1,
1
] | -0.918532 | 0 | 0 | 189 | 189 | [
"Sm",
"Mg",
"Pt"
] |
mp-972884 | mp-972884 | Sc2AlCu | # generated using pymatgen
data_Sc2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72390039
_cell_length_b 4.72390039
_cell_length_c 4.72390039
_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_Sc2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68060400
_cell_length_b 6.68060400
_cell_length_c 6.68060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0910177426872165,
2.8927863878086124,
7.085850584999999
],
[
1.3636725808957386,
0.9642621292695371,
2.361950195
],
[
2.727345161791478,
1.9285242585390743,
4.72390039
],
[
0,
0,
0
]
] | [
[
4.091017742687217,
0,
2.3619501949999995
],
[
1.3636725808957377,
3.8570485170781503,
2.361950195
],
[
0,
0,
4.723900389999999
]
] | [
21,
21,
13,
29
] | [
1,
1,
1
] | -0.342765 | 0 | 0.021007 | 225 | 225 | [
"Sc",
"Al",
"Cu"
] |
mp-1222764 | mp-1222764 | LaTaTiO6 | # generated using pymatgen
data_LaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20205708
_cell_length_b 7.20205708
_cell_length_c 5.30810462
_cell_angle_alpha 70.68647880
_cell_angle_beta 70.68647880
_cell_angle_gamma 76.46908648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31420000
_cell_length_b 8.91444800
_cell_length_c 5.30810462
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.90162858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8810003095415286,
1.309830797758187,
7.006089546088941
],
[
1.5558018058624472,
5.415310589358661,
2.7627432331886923
],
[
3.078209800939849,
5.491950914105718,
6.6051130083263425
],
[
4.179575320024883,
2.334117835532803,
3.1390051868736633
],
[
... | [
[
5.009380030882307,
0,
1.7555871846943198
],
[
1.9334848742235213,
6.7299196300541855,
1.6850650425839082
],
[
0,
0,
7.20205708
]
] | [
57,
57,
73,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.645022 | 3.4001 | 0.009943 | 5 | 5 | [
"La",
"O",
"Ta",
"Ti"
] |
mp-1173305 | mp-1173305 | ScPaO4 | # generated using pymatgen
data_ScPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45181491
_cell_length_b 6.45181491
_cell_length_c 6.45181491
_cell_angle_alpha 132.04738618
_cell_angle_beta 132.04738618
_cell_angle_gamma 70.15419585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24350400
_cell_length_b 5.24350400
_cell_length_c 10.56006601
_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
],
[
3.3563923748713878,
1.1741032034771384,
1.0951632682066044
],
[
1.9217239643402186,
2.348206406954277,
-2.130744187060476
],
[
0.4870555538090492,
3.5223096104314155,
1.095163267672443
],
[
0.9657666275591534,
4.117885201427229,
... | [
[
4.791060785402557,
0,
-2.1307441865263157
],
[
-0.9476128567221198,
4.696412813908554,
-2.1307441875946393
],
[
0,
0,
6.451814910000001
]
] | [
21,
21,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.049626 | 2.6627 | 0.0004 | 141 | 141 | [
"O",
"Pa",
"Sc"
] |
mp-23221 | mp-23221 | PrBr3 | # generated using pymatgen
data_PrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07021011
_cell_length_b 8.07021011
_cell_length_c 4.45335300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07021011
_cell_length_b 8.07021011
_cell_length_c 4.45335300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1133382500000009,
2.329668968584909,
4.035105091594355
],
[
3.3400147500000017,
4.659337937169817,
7.318870961003531e-8
],
[
1.1133382500000015,
2.709889581609714,
-0.8618015546598332
],
[
3.3400147500000004,
0.6086027213531211,
5.29247608053835
],
... | [
[
4.453353,
0,
2.7268922484616314e-16
],
[
2.6757893075956835e-15,
6.989006905754726,
-4.035104945216935
],
[
0,
0,
8.07021011
]
] | [
59,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.309869 | 3.4296 | 0 | 176 | 176 | [
"Pr",
"Br"
] |
mp-1226452 | mp-1226452 | Cr5NiS8 | # generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40990500
_cell_length_b 6.60498206
_cell_length_c 6.74819326
_cell_angle_alpha 105.60975433
_cell_angle_beta 105.39917214
_cell_angle_gamma 116.12688275
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40990500
_cell_length_b 6.60498206
_cell_length_c 6.74819326
_cell_angle_alpha 105.60975433
_cell_angle_beta 105.39917214
_cell_angle_gamma 116.12688275
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.0678576840983323,
3.8221233704725086,
1.5403389258275622
],
[
-1.0444903050327592,
3.7598104397260075,
4.935594015359135
],
[
3.7178729296903263,
1.5479349390219048,
-1.6667945586828545
],
[
3.741240308755899,
1.4856220082754046,
1.7284605308487173
... | [
[
6.1797845461684515,
0,
-1.70210019445466
],
[
-3.506401921510885,
5.307745378747913,
-1.7772936088690598
],
[
0,
0,
6.74819326
]
] | [
24,
24,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.894505 | 0 | 0.044002 | 2 | 2 | [
"Cr",
"Ni",
"S"
] |
mp-5519 | mp-5519 | HoGeAu | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47281129
_cell_length_b 4.47281129
_cell_length_c 7.29095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998952
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47281129
_cell_length_b 4.47281129
_cell_length_c 7.29095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.9316901509679996
],
[
0,
0,
0.2862136509679989
],
[
2.23640599925815,
1.2911893329809288,
1.7948357728690008
],
[
1.166740334031106e-15,
2.582378665961858,
5.440312272869001
],
[
1.166740334031106e-15,
2.582378665961858,
2.4152812... | [
[
4.472811998516299,
0,
1.2670445179730345e-15
],
[
-2.2364059992581478,
3.8735679989427863,
2.7388070147443216e-16
],
[
0,
0,
7.290953
]
] | [
67,
67,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.821522 | 0 | 0 | 186 | 186 | [
"Ho",
"Ge",
"Au"
] |
mp-1072182 | mp-1072182 | HoB2Ir3 | # generated using pymatgen
data_HoB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46842751
_cell_length_b 5.46842751
_cell_length_c 3.14618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999406
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46842751
_cell_length_b 5.46842751
_cell_length_c 3.14618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5730945,
0,
9.63242572090653e-17
],
[
1.5730945000000007,
1.5785991419588632,
2.7342135913425953
],
[
1.5730945000000012,
3.1571982839177264,
-3.273148097941833e-7
],
[
3.146189000000001,
2.3678987129382945,
1.3671066320138927
],
[
3.1461890000... | [
[
3.146189,
0,
1.926485144181306e-16
],
[
1.813132578916993e-15,
4.735797425876589,
-2.7342142459722147
],
[
0,
0,
5.46842751
]
] | [
67,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.695455 | 0 | 0 | 191 | 191 | [
"B",
"Ho",
"Ir"
] |
mp-1205782 | mp-1205782 | Sm3(AgGe)4 | # generated using pymatgen
data_Sm3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42148600
_cell_length_b 7.19349500
_cell_length_c 8.47282422
_cell_angle_alpha 115.11927398
_cell_angle_beta 105.12474769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sm3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42148600
_cell_length_b 7.19349500
_cell_length_c 14.69214401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.02599050100779268,
4.053483305461562,
0.09615046731812603
],
[
3.4169775385933367,
2.4071879719054534,
4.169345613468891
],
[
0,
0,
0
],
[
2.051011197761593,
6.291679498764927,
-0.884477205599037
],
[
1.391956841839536,
0.1689917786020886,
... | [
[
4.268325804152234,
0,
-1.1536608157531334
],
[
-0.8253577645511048,
6.460671277367017,
-3.0536668975716794
],
[
0,
0,
8.472823794111829
]
] | [
62,
62,
62,
47,
47,
47,
47,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.549496 | 0 | 0 | 71 | 71 | [
"Ag",
"Ge",
"Sm"
] |
mp-5504 | mp-5504 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37774000
_cell_length_b 6.59571500
_cell_length_c 9.01356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37774000
_cell_length_b 6.59571500
_cell_length_c 9.01356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.3444349999999998,
4.97425080726,
5.261315288582001
],
[
4.033305,
1.62146419274,
3.7522467114180005
],
[
1.344435,
1.6763933072600001,
8.259027711418002
],
[
4.033305,
4.9193216927400005,
0.7545342885820006
],
[
1.3444349999999996,
6.078914... | [
[
5.37774,
0,
3.2929160388233435e-16
],
[
-4.0387106314190923e-16,
6.595715,
4.0387106314190923e-16
],
[
0,
0,
9.013562
]
] | [
56,
56,
56,
56,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.68362 | 4.3979 | 0 | 62 | 62 | [
"Ba",
"C",
"O"
] |
mp-1220274 | mp-1220274 | Nd2Y | # generated using pymatgen
data_Nd2Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21347113
_cell_length_b 9.21347113
_cell_length_c 9.21347118
_cell_angle_alpha 22.83277481
_cell_angle_beta 22.83277481
_cell_angle_gamma 22.83277076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_Nd2Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64738632
_cell_length_b 3.64738632
_cell_length_c 26.90877500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.103078325232018,
2.433322580980774,
7.321410525658196
],
[
1.1868614730140943,
0.703865876754373,
3.335971425857274
],
[
0,
0,
0
]
] | [
[
3.575221640608823,
0,
0.7219553857577365
],
[
1.714718157637289,
3.1371884577351463,
0.7219553857577367
],
[
0,
0,
9.21347118
]
] | [
60,
60,
39
] | [
1,
1,
1
] | 0.02084 | 0 | 0.02084 | 166 | 166 | [
"Nd",
"Y"
] |
mp-10468 | mp-10468 | CeBPt2 | # generated using pymatgen
data_CeBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48452837
_cell_length_b 5.48452837
_cell_length_c 7.96061100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48452837
_cell_length_b 5.48452837
_cell_length_c 7.96061100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3322676295501878e-15,
4.749741002209763,
5.307074000000002
],
[
4.113396002069339,
2.3748705011048816,
2.6535370000000023
],
[
1.3711320006897794,
2.3748705011048816,
7.960611000000001
],
[
4.113396002069339,
2.3748705011048816,
6.633839846463002
],... | [
[
5.48452800275912,
0,
1.553640336743569e-15
],
[
-2.7422640013795614,
4.749741002209763,
3.358305056576675e-16
],
[
0,
0,
7.960611
]
] | [
58,
58,
58,
5,
5,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.867678 | 0 | 0.01588 | 180 | 180 | [
"B",
"Ce",
"Pt"
] |
mp-9636 | mp-9636 | CsSbF6 | # generated using pymatgen
data_CsSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45371486
_cell_length_b 5.45371486
_cell_length_c 5.45371538
_cell_angle_alpha 96.18771352
_cell_angle_beta 96.18771352
_cell_angle_gamma 96.18770071
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11774460
_cell_length_b 8.11774460
_cell_length_c 8.36622539
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3834658710800802,
2.6911158110272804,
2.1390226640964265
],
[
0,
0,
0
],
[
0.9426841030468686,
4.946066335866504,
0.3886441967637384
],
[
4.85088854885842,
1.0819362006654076,
0.8953006969036238
],
[
3.863613599047358,
3.848930713100413,
... | [
[
5.42194206502668,
0,
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],
[
-0.6550103228665187,
5.382231622054561,
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],
[
0,
0,
5.45371538
]
] | [
55,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.925734 | 5.0381 | 0 | 148 | 148 | [
"Cs",
"Sb",
"F"
] |
mp-1220735 | mp-1220735 | NaLa(WO4)2 | # generated using pymatgen
data_NaLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01632207
_cell_length_b 7.01632207
_cell_length_c 7.01632207
_cell_angle_alpha 134.43369748
_cell_angle_beta 134.43369748
_cell_angle_gamma 66.41139068
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43406400
_cell_length_b 5.43406400
_cell_length_c 11.74125200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.5896383812842063,
3.6986291749593736,
1.403849741364433
],
[
3.5366010511851265,
1.2328763916531245,
1.4038497408405672
],
[
2.0631197162346657,
2.4657527833062485,
4.9120107761025
],
[
4.42973431647957,
2.831216797836768,
... | [
[
5.010082386135585,
0,
-2.104311294421365
],
[
-0.8838429536662534,
4.931505566612498,
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],
[
0,
0,
7.01632207
]
] | [
11,
57,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.619154 | 4.3091 | 0.008415 | 82 | 82 | [
"La",
"Na",
"O",
"W"
] |
mp-1272899 | mp-1272899 | Li2Cr2CoO6 | # generated using pymatgen
data_Li2Cr2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80765962
_cell_length_b 2.93881681
_cell_length_c 5.89424476
_cell_angle_alpha 91.98012906
_cell_angle_beta 103.58740649
_cell_angle_gamma 102.09851519
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Cr2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93881681
_cell_length_b 5.89424476
_cell_length_c 6.80765962
_cell_angle_alpha 103.58740649
_cell_angle_beta 102.09851519
_cell_angle_gamma 91.98012906
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.2625892985815775,
3.0121392813426247,
-0.5115715003339469
],
[
0.8835955354058171,
0.7921332784949555,
3.921153104412283
],
[
-0.46984690606274165,
5.692549460740189,
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],
[
0.5858562066771522,
3.8192818935055057,
3.383283529379244
... | [
[
2.8735417760804953,
0,
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],
[
-0.505111575140602,
5.706970976397545,
-1.3847259158412881
],
[
0,
0,
6.80765962
]
] | [
3,
3,
24,
24,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021447 | 0.2927 | 0.079102 | 2 | 2 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-8291 | mp-8291 | BaTiF6 | # generated using pymatgen
data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99362902
_cell_length_b 4.99362902
_cell_length_c 4.99362893
_cell_angle_alpha 97.96154741
_cell_angle_beta 97.96154741
_cell_angle_gamma 97.96154348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53528007
_cell_length_b 7.53528007
_cell_length_c 7.35429371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.075186143555701,
2.44057956855149,
1.8051545162260128
],
[
2.668468843029561,
1.1189227524755274,
0.5874590195416445
],
[
0.9514022904914081,
1.1189227524755274,
2.561379947674215
],
[
1.4819034440818415,
3.7622363846274522,
... | [
[
4.94549666915752,
0,
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],
[
-0.7951243820461175,
4.88115913710298,
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],
[
0,
0,
4.99362893
]
] | [
56,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.976584 | 4.3416 | 0 | 166 | 166 | [
"Ba",
"Ti",
"F"
] |
mp-571414 | mp-571414 | KNa(BH4)2 | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70349015
_cell_length_b 4.70349015
_cell_length_c 7.29443100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70349015
_cell_length_b 4.70349015
_cell_length_c 7.29443100
_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,
6.137702015313001
],
[
2.351744999996644,
1.357780666551029,
2.2649718865170008
],
[
2.351744999996644,
1.357780666551029,
4.817205760245002
],
[
1.3017179926435e-17,
2.715561333102058,
1.1001023168340007
],
[
2.351744999996644,
1.35778... | [
[
4.7034899999932875,
0,
1.3323902774830134e-15
],
[
-2.351744999996644,
4.0733419996530875,
2.8800570785093025e-16
],
[
0,
0,
7.294431
]
] | [
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.466711 | 6.187 | 0.008774 | 156 | 156 | [
"B",
"H",
"K",
"Na"
] |
mp-568424 | mp-568424 | CaAlAu | # generated using pymatgen
data_CaAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55689300
_cell_length_b 7.33507000
_cell_length_c 7.80542300
_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_CaAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55689300
_cell_length_b 7.33507000
_cell_length_c 7.80542300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.13922325,
0.10451007736,
2.4757084562940004
],
[
1.1392232499999997,
3.77204507736,
1.4270030437060004
],
[
3.4176697499999995,
7.2305599226399995,
5.329714543706001
],
[
3.41766975,
3.56302492264,
6.3784199562940005
],
[
3.4176697499999995,
... | [
[
4.556893,
0,
2.7902922132534895e-16
],
[
-4.491434998510888e-16,
7.33507,
4.491434998510888e-16
],
[
0,
0,
7.805423
]
] | [
20,
20,
20,
20,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.693878 | 0 | 0 | 62 | 62 | [
"Ca",
"Al",
"Au"
] |
mp-1219215 | mp-1219215 | Sm2VFeO6 | # generated using pymatgen
data_Sm2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68134600
_cell_length_b 5.43488000
_cell_length_c 9.53251431
_cell_angle_alpha 55.22557290
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43488000
_cell_length_b 5.68134600
_cell_length_c 9.53251431
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.77442710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6265035054690227,
3.1972058682299997,
1.9549427345047328
],
[
0.09093640930810148,
0.35653286823,
1.959398817298456
],
[
2.8083763240852253,
2.48414013177,
5.873740369101644
],
[
5.343943420246147,
5.324813131769999,
5.86928428630792
],
[
2.717... | [
[
5.434879829554248,
0,
-0.0013611408389376345
],
[
-3.478821096874309e-16,
5.681346,
3.478821096874309e-16
],
[
0,
0,
7.830044244445313
]
] | [
62,
62,
62,
62,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.03323 | 1.3222 | 0 | 14 | 14 | [
"Fe",
"O",
"Sm",
"V"
] |
mp-989511 | mp-989511 | Cs2AsBrCl6 | # generated using pymatgen
data_Cs2AsBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80062240
_cell_length_b 7.80062240
_cell_length_c 7.80062240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AsBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03174599
_cell_length_b 11.03174599
_cell_length_c 11.03174599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.755537163729937,
4.776886139031174,
11.7009336
],
[
2.251845721243313,
1.59229537967706,
3.900311200000002
],
[
0,
0,
0
],
[
4.503691442486625,
3.184590759354117,
7.800622400000001
],
[
5.790932026886709,
1.364157666858448,
10.030188493... | [
[
6.755537163729937,
0,
3.900311200000001
],
[
2.251845721243312,
6.369181518708231,
3.9003112000000004
],
[
0,
0,
7.800622399999999
]
] | [
55,
55,
33,
35,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.436207 | 0.0665 | 0.056213 | 225 | 225 | [
"As",
"Br",
"Cl",
"Cs"
] |
mp-1102205 | mp-1102205 | TmFe4B | # generated using pymatgen
data_TmFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03323939
_cell_length_b 5.03076591
_cell_length_c 7.02387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01626182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03200265
_cell_length_b 5.03200265
_cell_length_c 7.02387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00006042857254241461,
0.00010459676335611309,
4.1595495570311707e-20
],
[
0.000030214286271207307,
0.000052298381678056544,
3.5119375
],
[
2.5167484999452663,
1.452548327320309,
1.0528585694020704e-15
],
[
0.0013260643234974821,
2.906026403648228,
6.80... | [
[
5.030766202679844,
0,
1.4251000803127739e-15
],
[
-2.512909013415087,
4.35819847316702,
3.080455684470561e-16
],
[
0,
0,
7.023875
]
] | [
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.258686 | 0 | 0 | 191 | 191 | [
"B",
"Fe",
"Tm"
] |
mp-756423 | mp-756423 | Li2Co3BiO8 | # generated using pymatgen
data_Li2Co3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08145441
_cell_length_b 6.08145441
_cell_length_c 6.08145455
_cell_angle_alpha 56.91512098
_cell_angle_beta 56.91512098
_cell_angle_gamma 56.91512655
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Co3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79571978
_cell_length_b 5.79571978
_cell_length_c 15.23435900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8219469396864292,
0.5683131892118114,
4.5649387799594034
],
[
6.072771295474115,
4.198855005897919,
7.039925756539693
],
[
4.347005995652143,
4.76716819510973,
10.224012039874323
],
[
0.8996468780718718,
2.383584097554865,
7.462307046624773
],
[
... | [
[
5.0954244790168,
0,
2.7617049932495488
],
[
1.7992937561437437,
4.76716819510973,
2.7617049932495497
],
[
0,
0,
6.08145455
]
] | [
3,
3,
27,
27,
27,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.568889 | 1.1113 | 0.003027 | 166 | 166 | [
"Bi",
"Co",
"Li",
"O"
] |
mp-1298313 | mp-1298313 | Li2CrO2 | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98615500
_cell_length_b 7.51140545
_cell_length_c 10.41125793
_cell_angle_alpha 110.30085506
_cell_angle_beta 89.99720433
_cell_angle_gamma 101.47002588
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41125793
_cell_length_b 2.98615500
_cell_length_c 7.35913654
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.68629022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.00021152456320958034,
2.466774878381497,
3.8856313145327026
],
[
-0.00046530150171278394,
5.908014611705362,
5.181976045225959
],
[
1.4928510562641002,
2.466582107269675,
9.091832961260232
],
[
1.4926271227174426,
5.908083458531013,
-0.023658182706019... | [
[
2.986154996445251,
0,
0.00014570539080687123
],
[
-1.4935553434601438,
6.884682565068552,
-2.6060794785563317
],
[
0,
0,
10.41125793
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.07685 | 1.7028 | 0.032387 | 12 | 12 | [
"Cr",
"Li",
"O"
] |
mp-1097041 | mp-1097041 | IrO3 | # generated using pymatgen
data_IrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10174567
_cell_length_b 5.10174567
_cell_length_c 7.34132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.27688402
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir... | # generated using pymatgen
data_IrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13411600
_cell_length_b 7.29490400
_cell_length_c 7.34132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir... | [
[
2.4371856078491128,
5.100478810439907,
3.6706605000000003
],
[
-0.056843613575443645,
2.5502394052199535,
3.6706605
],
[
2.4371856078491128,
5.100478810439907,
4.685877378622027e-16
],
[
-0.056843613575443645,
2.5502394052199535,
7.341321
],
[
1.... | [
[
5.10174567,
0,
3.1239182524146845e-16
],
[
-0.11368722715088729,
5.100478810439907,
3.1239182524146845e-16
],
[
0,
0,
7.341321
]
] | [
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.982199 | 0 | 0 | 63 | 63 | [
"Ir",
"O"
] |
mp-1104396 | mp-1104396 | La5Ir2 | # generated using pymatgen
data_La5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18235801
_cell_length_b 9.18235801
_cell_length_c 7.41594157
_cell_angle_alpha 84.00703536
_cell_angle_beta 84.00703536
_cell_angle_gamma 43.32801547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.06751801
_cell_length_b 6.77957400
_cell_length_c 7.41594157
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.45031823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.983933963492754,
6.717458852979084,
0.5033890807980822
],
[
-0.0909973522684839,
4.336035152475846,
6.979616944199792
],
[
5.009205778110661,
0.6515371506575355,
5.401929572565255
],
[
6.0841370938719,
3.032960851160775,
-1.0742982908364562
],
[
... | [
[
6.3006964664535925,
0,
-2.5027680030137653
],
[
-0.3075567248501768,
7.36899600363662,
-0.7742713536228979
],
[
0,
0,
9.18235801
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.558573 | 0 | 0 | 15 | 15 | [
"Ir",
"La"
] |
mp-866194 | mp-866194 | Li2MgCd | # generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74380686
_cell_length_b 4.74380686
_cell_length_c 4.74380686
_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_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70875600
_cell_length_b 6.70875600
_cell_length_c 6.70875600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.10825725140689,
2.9049765613286187,
7.115710290000001
],
[
1.3694190838022966,
0.9683255204428726,
2.3719034300000006
],
[
0,
0,
0
],
[
2.738838167604594,
1.9366510408857451,
4.743806860000001
]
] | [
[
4.10825725140689,
0,
2.3719034300000006
],
[
1.3694190838022968,
3.873302081771492,
2.3719034300000006
],
[
0,
0,
4.74380686
]
] | [
3,
3,
12,
48
] | [
1,
1,
1
] | -0.174372 | 0 | 0.008173 | 225 | 225 | [
"Li",
"Mg",
"Cd"
] |
mp-1209531 | mp-1209531 | Rb2CdI4 | # generated using pymatgen
data_Rb2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42428218
_cell_length_b 8.58474600
_cell_length_c 10.30557359
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15888377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42428218
_cell_length_b 8.58474600
_cell_length_c 10.30557359
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15888377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.745156762446895,
2.1461865,
5.110349660420819
],
[
6.259561985016114,
6.4385595,
2.569770059811177
],
[
2.090336244274995,
2.1461865,
0.005187130667813036
],
[
5.914382503188014,
6.4385595,
7.674932589564183
],
[
6.19994283978501,
2.1461865... | [
[
8.00471874746301,
0,
-2.625453869768004
],
[
-5.256640855196523e-16,
8.584746,
5.256640855196523e-16
],
[
0,
0,
10.30557359
]
] | [
37,
37,
37,
37,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.354422 | 2.8477 | 0 | 11 | 11 | [
"Cd",
"I",
"Rb"
] |
mp-1186767 | mp-1186767 | Ta2NbRe | # generated using pymatgen
data_Ta2NbRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59922757
_cell_length_b 4.59922757
_cell_length_c 4.59922757
_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_Ta2NbRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50429001
_cell_length_b 6.50429001
_cell_length_c 6.50429001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9830479134057724,
2.81644018936015,
6.898841355
],
[
1.327682637801924,
0.9388133964533831,
2.299613785
],
[
2.6553652756038484,
1.8776267929067672,
4.59922757
],
[
0,
0,
0
]
] | [
[
3.9830479134057724,
0,
2.2996137850000005
],
[
1.327682637801924,
3.7552535858135325,
2.299613785
],
[
0,
0,
4.599227569999999
]
] | [
73,
73,
41,
75
] | [
1,
1,
1
] | -0.24474 | 0 | 0 | 225 | 225 | [
"Nb",
"Re",
"Ta"
] |
mp-557373 | mp-557373 | Cu2WS4 | # generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56233402
_cell_length_b 6.56233402
_cell_length_c 6.56233402
_cell_angle_alpha 130.86267016
_cell_angle_beta 130.86267016
_cell_angle_gamma 72.03135831
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45702000
_cell_length_b 5.45702000
_cell_length_c 10.61596800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.48148062922024,
1.489315698663616e-16,
-1.1344693512773825
],
[
4.444310942863818,
2.426674259575473,
3.1589259656119353
],
[
0,
0,
0
],
[
3.4755051231561396,
4.296815044459907,
-2.408598760696458
],
[
1.412629348426147,
1.7464531978738722,... | [
[
4.96296125844048,
0,
-2.2689387025547654
],
[
-1.0373006311533228,
4.853348519150946,
-2.2689387036665964
],
[
0,
0,
6.562334019999999
]
] | [
29,
29,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.742892 | 1.6795 | 0.006088 | 121 | 121 | [
"Cu",
"W",
"S"
] |
mp-1105827 | mp-1105827 | Pr3Cu3Sb4 | # generated using pymatgen
data_Pr3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49587895
_cell_length_b 8.49587895
_cell_length_c 8.49587895
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81019600
_cell_length_b 9.81019600
_cell_length_c 9.81019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.508118087087869,
0.8671070143073267,
3.5399495614798226
],
[
3.504371277662699,
2.6013210429219797,
-0.7079899130493263
],
[
2.2148996571267033e-16,
1.7342140286146541,
2.1239697375000004
],
[
4.440892098500626e-16,
5.20264208584396,
-2.123969737499999... | [
[
8.009991491800454,
0,
-2.8319596512556027
],
[
-4.004995745900228,
6.936856114458614,
-2.8319596493721986
],
[
0,
0,
8.49587895
]
] | [
59,
59,
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.846519 | 0.3681 | 0 | 220 | 220 | [
"Cu",
"Pr",
"Sb"
] |
mp-1189715 | mp-1189715 | Er5Ir3 | # generated using pymatgen
data_Er5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15535800
_cell_length_b 8.27468935
_cell_length_c 8.27356296
_cell_angle_alpha 120.00450317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27356299
_cell_length_b 8.27356299
_cell_length_c 6.15535800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.077697466073999,
4.776713939262219,
0.0017271423781303192
],
[
3.0776974660739995,
2.389202530017717,
4.136267635871682
],
[
0.00001846607399970136,
2.388588662731394,
4.135913155096442
],
[
0.00001846607399955514,
4.776563458176467,
0.0016402463126038... | [
[
6.155358,
0,
3.769069736153027e-16
],
[
-4.387766190440489e-16,
7.165765988194185,
-4.135655077815713
],
[
0,
0,
8.27356296
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.823784 | 0 | 0.035936 | 193 | 193 | [
"Er",
"Ir"
] |
mp-1226906 | mp-1226906 | Ce2Fe3Rh | # generated using pymatgen
data_Ce2Fe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27964063
_cell_length_b 5.27964063
_cell_length_c 5.27964066
_cell_angle_alpha 56.32332067
_cell_angle_beta 56.32332067
_cell_angle_gamma 56.32331792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Fe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98356812
_cell_length_b 4.98356812
_cell_length_c 13.28019551
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7237902818343603,
0.4983945027770281,
3.927605922559615
],
[
5.237059977046589,
3.6061853395690338,
6.056133804009891
],
[
0.7836197570459984,
2.0522899211730308,
1.1760247666423762
],
[
2.1968053723944765,
5.654707300309541e-17,
1.1760247666423762
]... | [
[
4.393610744788953,
0,
2.3520495332847524
],
[
1.5672395140919968,
4.1045798423460615,
2.3520495332847524
],
[
0,
0,
5.27964066
]
] | [
58,
58,
26,
26,
26,
45
] | [
1,
1,
1
] | -0.238928 | 0 | 0.058824 | 166 | 166 | [
"Ce",
"Fe",
"Rh"
] |
mp-16180 | mp-16180 | Na6S2O9 | # generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_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_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78304200
_cell_length_b 9.78304200
_cell_length_c 9.78304200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.938335689703475,
4.316928716536078,
5.08934670425936
],
[
2.938335689703475,
4.316928716536078,
8.74596397574064
],
[
5.049484655716627,
1.3313132166103439,
5.089346704259361
],
[
1.8827612066969004,
1.3313132166103443,
6.91765534
],
[
6.105059... | [
[
5.990865259065077,
0,
3.4588276700000007
],
[
1.9969550863550243,
5.648241933146425,
3.4588276700000002
],
[
0,
0,
6.917655339999999
]
] | [
11,
11,
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.153975 | 3.1257 | 0 | 225 | 225 | [
"Na",
"O",
"S"
] |
mp-1188303 | mp-1188303 | Sn4Rh | # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55333483
_cell_length_b 12.55333483
_cell_length_c 12.55333483
_cell_angle_alpha 150.44991618
_cell_angle_beta 150.44991618
_cell_angle_gamma 42.28137377
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40281800
_cell_length_b 6.40281800
_cell_length_c 23.41693201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.42616502270533924,
6.116027876397478,
6.025667918149486
],
[
3.8894250975819173,
0.8427733147353149,
6.603416493519218
],
[
5.385216833617084,
1.4761456516087341,
-0.2468748526018194
],
[
2.2256193859112927,
2.3946010068312846,
0.3267365253624189
],
... | [
[
6.191106066106415,
0,
-1.6328760019780562
],
[
-0.430663600221794,
6.176109065385549,
-1.632876001269517
],
[
0,
0,
12.553334829999999
]
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.270286 | 0 | 0 | 142 | 142 | [
"Rh",
"Sn"
] |
mp-1227445 | mp-1227445 | BaSrNdTlCu2O7 | # generated using pymatgen
data_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88819500
_cell_length_b 3.91798300
_cell_length_c 12.62761159
_cell_angle_alpha 89.81817029
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91798300
_cell_length_b 3.88819500
_cell_length_c 12.62761159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18182971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.9440974999999998,
1.8972541239114973,
10.079660270711738
],
[
1.9440974999999998,
1.8938259060498313,
2.625620780002225
],
[
1.9440974999999998,
1.9456292164120605,
6.261615502038269
],
[
-2.1923023504249579e-16,
3.5803014419362778,
0.11231997652071116... | [
[
3.888195,
0,
2.3808327806053716e-16
],
[
-2.399060589182471e-16,
3.9179632704756835,
0.01243380442546062
],
[
0,
0,
12.62761159
]
] | [
56,
38,
60,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.200834 | 0 | 0.003048 | 6 | 6 | [
"Ba",
"Cu",
"Nd",
"O",
"Sr",
"Tl"
] |
mp-1078999 | mp-1078999 | NdAlH6 | # generated using pymatgen
data_NdAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25340565
_cell_length_b 4.25340565
_cell_length_c 4.25340625
_cell_angle_alpha 98.46449346
_cell_angle_beta 98.46449346
_cell_angle_gamma 98.46450427
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44274197
_cell_length_b 6.44274197
_cell_length_c 6.18840693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7404598969680383,
2.0719661497126682,
1.5006167695978823
],
[
0,
0,
0
],
[
-0.2507084661811915,
2.9087918382586206,
2.507615920343706
],
[
2.4433968401554895,
2.9087918382586206,
-0.6170891568406749
],
[
2.9084081334503558,
0.25512119201412... | [
[
4.20707445846056,
0,
-0.6260863554021179
],
[
-0.7261546645244833,
4.1439322994253365,
-0.626086355402118
],
[
0,
0,
4.25340625
]
] | [
60,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.411476 | 2.445 | 0 | 166 | 166 | [
"Al",
"H",
"Nd"
] |
mp-862916 | mp-862916 | PmInCu2 | # generated using pymatgen
data_PmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76652479
_cell_length_b 4.76652479
_cell_length_c 4.76652479
_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_PmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74088400
_cell_length_b 6.74088400
_cell_length_c 6.74088400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7519543706055254,
1.9459255969711242,
4.766524790000001
],
[
0,
0,
0
],
[
4.127931555908288,
2.9188883954566855,
7.149787185000001
],
[
1.3759771853027625,
0.9729627984855619,
2.383262395000001
]
] | [
[
4.127931555908288,
0,
2.383262395000001
],
[
1.3759771853027625,
3.8918511939422475,
2.3832623950000005
],
[
0,
0,
4.76652479
]
] | [
61,
49,
29,
29
] | [
1,
1,
1
] | -0.300937 | 0 | 0 | 225 | 225 | [
"Cu",
"In",
"Pm"
] |
mp-1076960 | mp-1076960 | TmB2Rh3 | # generated using pymatgen
data_TmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41094540
_cell_length_b 5.41094540
_cell_length_c 3.12248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41094540
_cell_length_b 5.41094540
_cell_length_c 3.12248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.561244,
0,
9.559862336440052e-17
],
[
1.5612440000000007,
1.562005507317717,
2.705472499623286
],
[
1.5612440000000012,
3.124011014635434,
-4.0075342891676285e-7
],
[
3.122488000000001,
2.343008260976575,
1.352736049434929
],
[
3.12248800000000... | [
[
3.122488,
0,
1.9119724672880103e-16
],
[
1.794073617860436e-15,
4.68601652195315,
-2.7054733011301426
],
[
0,
0,
5.4109454
]
] | [
69,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.709539 | 0 | 0.015677 | 191 | 191 | [
"B",
"Rh",
"Tm"
] |
mp-1186274 | mp-1186274 | Nd3Mg | # generated using pymatgen
data_Nd3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04608400
_cell_length_b 5.04608400
_cell_length_c 5.04608400
_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_Nd3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04608400
_cell_length_b 5.04608400
_cell_length_c 5.04608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.523042,
2.523042,
3.089835309414336e-16
],
[
2.523042,
0,
2.523042
],
[
-1.544917654707168e-16,
2.523042,
2.523042
],
[
0,
0,
0
]
] | [
[
5.046084,
0,
3.089835309414336e-16
],
[
-3.089835309414336e-16,
5.046084,
3.089835309414336e-16
],
[
0,
0,
5.046084
]
] | [
60,
60,
60,
12
] | [
1,
1,
1
] | 0.0017 | 0 | 0.055922 | 221 | 221 | [
"Mg",
"Nd"
] |
mp-1495 | mp-1495 | ErIr2 | # generated using pymatgen
data_ErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34234164
_cell_length_b 5.34234164
_cell_length_c 5.34234164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55521200
_cell_length_b 7.55521200
_cell_length_c 7.55521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
4.62660357593542,
3.271502762405865,
8.013512459999998
],
[
0,
0,
0
],
[
2.3133017879677094,
1.6357513812029327,
4.006756229999999
],
[
3.084402383956945,
3.816753222806842,
5.342341639999998
],
[
2.3133017879677094,
1.6357513812029327,
6... | [
[
4.62660357593542,
0,
2.671170819999999
],
[
1.5422011919784724,
4.362003683207821,
2.671170819999999
],
[
0,
0,
5.342341639999999
]
] | [
68,
68,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.84244 | 0 | 0 | 227 | 227 | [
"Er",
"Ir"
] |
mp-756520 | mp-756520 | Li2AlCoO4 | # generated using pymatgen
data_Li2AlCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33780504
_cell_length_b 5.33780504
_cell_length_c 6.32346800
_cell_angle_alpha 89.99892740
_cell_angle_beta 90.00109621
_cell_angle_gamma 89.52710787
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2AlCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51758000
_cell_length_b 7.57988400
_cell_length_c 6.32346800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.722062691199582,
3.645703420339036,
3.161689597228227
],
[
3.659792173351483,
1.6919144746502992,
0.00004220321271387375
],
[
4.391156648531425,
4.355062872706782,
1.5808652053383776
],
[
0.990708979740134,
0.9825656975290199,
4.742600595098165
],
... | [
[
5.337805039064673,
0,
0.00009992585377587612
],
[
0.044055207346638654,
5.337623232612568,
-0.00010212541503477197
],
[
0,
0,
6.323468
]
] | [
3,
3,
3,
3,
13,
13,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.341218 | 1.6405 | 0.076186 | 20 | 20 | [
"Al",
"Co",
"Li",
"O"
] |
mp-1213232 | mp-1213232 | CsPO3 | # generated using pymatgen
data_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62419100
_cell_length_b 6.53342800
_cell_length_c 13.84518400
_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_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62419100
_cell_length_b 6.53342800
_cell_length_c 13.84518400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0780237752569999,
1.633357,
8.270171449088
],
[
3.5461672247429994,
4.900071,
5.5750125509120005
],
[
1.2340717247429998,
4.900071,
1.3475794490880004
],
[
3.3901192752569997,
1.633357,
12.497604550912001
],
[
1.4268403749599998,
1.633357,
... | [
[
4.624191,
0,
2.831500353397999e-16
],
[
-4.0005708438298467e-16,
6.533428,
4.0005708438298467e-16
],
[
0,
0,
13.845184
]
] | [
55,
55,
55,
55,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.672071 | 4.8054 | 0.004861 | 62 | 62 | [
"Cs",
"O",
"P"
] |
mp-1111662 | mp-1111662 | K2LiSbF6 | # generated using pymatgen
data_K2LiSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08036454
_cell_length_b 6.08036454
_cell_length_c 6.08036454
_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_K2LiSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59893400
_cell_length_b 8.59893400
_cell_length_c 8.59893400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.755250051970025,
1.2411492144260463,
3.0401822699999994
],
[
5.265750155910081,
3.7234476432781376,
9.12054681
],
[
3.510500103940053,
2.4822984288520917,
6.08036454
],
[
0,
0,
0
],
[
2.653941589078783,
3.6936550975350553,
4.59676167260... | [
[
5.265750155910083,
0,
3.040182270000001
],
[
1.7552500519700258,
4.9645968577041835,
3.0401822700000016
],
[
0,
0,
6.080364539999999
]
] | [
19,
19,
3,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.900635 | 4.1336 | 0.073284 | 225 | 225 | [
"F",
"K",
"Li",
"Sb"
] |
mp-1187210 | mp-1187210 | Ta2TcOs | # generated using pymatgen
data_Ta2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50993412
_cell_length_b 4.50993412
_cell_length_c 4.50993412
_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_Ta2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37801000
_cell_length_b 6.37801000
_cell_length_c 6.37801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9057175173142173,
2.7617593418919695,
6.764901179999998
],
[
1.3019058391047391,
0.9205864472973231,
2.2549670599999985
],
[
0,
0,
0
],
[
2.6038116782094782,
1.8411728945946457,
4.509934119999998
]
] | [
[
3.905717517314217,
0,
2.2549670599999994
],
[
1.30190583910474,
3.6823457891892923,
2.2549670599999994
],
[
0,
0,
4.50993412
]
] | [
73,
73,
43,
76
] | [
1,
1,
1
] | -0.404646 | 0 | 0 | 225 | 225 | [
"Os",
"Ta",
"Tc"
] |
mp-1221396 | mp-1221396 | Na(NbSe2)2 | # generated using pymatgen
data_Na(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54743043
_cell_length_b 3.54743043
_cell_length_c 15.24266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000811
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Na(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54743043
_cell_length_b 3.54743043
_cell_length_c 15.24266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.088674011215112e-16,
2.048109997379516,
0.007499393147999518
],
[
0,
0,
11.415768307515
],
[
6.088674011215112e-16,
2.048109997379516,
3.8289584527999985
],
[
1.773714997573361,
1.0240549986897578,
13.098238869065998
],
[
1.773714997573361,
... | [
[
3.5474299951467207,
0,
1.0049051312093465e-15
],
[
-1.77371499757336,
3.0721649960692736,
2.1721746606487093e-16
],
[
0,
0,
15.242669
]
] | [
11,
41,
41,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.198429 | 0 | 0.004728 | 156 | 156 | [
"Na",
"Nb",
"Se"
] |
mp-753536 | mp-753536 | Li2CoNiO4 | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79090223
_cell_length_b 5.79090223
_cell_length_c 5.79090223
_cell_angle_alpha 120.63744170
_cell_angle_beta 120.41738978
_cell_angle_gamma 89.08899843
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73501800
_cell_length_b 5.75433000
_cell_length_c 8.25441999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.676520882964849,
2.3602532927187125,
0.04603566604255427
],
[
1.676520882964849,
2.3602532927187125,
-2.849415448957446
],
[
2.491272761220851,
3.561133582585472e-17,
4.37098396402566
],
[
-0.8147518782560018,
2.3602532927187125,
1.4659539320168942
]... | [
[
4.982545522441702,
0,
-2.83983653194868
],
[
-1.6295037565120043,
4.720506585437425,
-2.8589943659662116
],
[
0,
0,
5.79090223
]
] | [
3,
3,
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.623427 | 0 | 0.017019 | 74 | 74 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1095461 | mp-1095461 | NdCo3 | # generated using pymatgen
data_NdCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442816
_cell_length_b 5.08442816
_cell_length_c 8.77562108
_cell_angle_alpha 73.16057186
_cell_angle_beta 73.16057186
_cell_angle_gamma 59.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442808
_cell_length_b 5.08442808
_cell_length_c 24.81027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.090141169316753,
3.7310781069652825,
6.205395617559872
],
[
0.9865716045122785,
0.6044154991176235,
5.516046622608608
],
[
0,
0,
0
],
[
4.082031606658285,
3.9806334544250213,
4.064450410757037
],
[
2.984943294575538,
1.8287025320585582,
... | [
[
4.866409779013362,
0,
1.4729105800842395
],
[
2.2103029948156694,
4.335493606082907,
1.47291058008424
],
[
0,
0,
8.77562108
]
] | [
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.041701 | 0 | 0.016893 | 166 | 166 | [
"Co",
"Nd"
] |
mp-1178620 | mp-1178620 | ZrPRu | # generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46944276
_cell_length_b 6.46944276
_cell_length_c 3.83965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46944276
_cell_length_b 6.46944276
_cell_length_c 3.83965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9198270000000013,
3.276414921256855,
4.577804020212194
],
[
1.9198270000000008,
2.326286417435971,
1.3430825110316256
],
[
1.9198270000000022,
5.602701338692826,
0.5485577522556596
],
[
3.839654000000001,
1.867567112897609,
3.2347216339165796
],
[
... | [
[
3.839654,
0,
2.351109990466666e-16
],
[
2.1450326974755473e-15,
5.602701338692826,
-3.2347206182502606
],
[
0,
0,
6.469442760000001
]
] | [
40,
40,
40,
15,
15,
15,
44,
44,
44
] | [
1,
1,
1
] | -1.103941 | 0 | 0.01808 | 189 | 189 | [
"P",
"Ru",
"Zr"
] |
mp-6647 | mp-6647 | BaYAgSe3 | # generated using pymatgen
data_BaYAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48604271
_cell_length_b 7.48604271
_cell_length_c 10.81311900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.64423600
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaYAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29685000
_cell_length_b 14.34226000
_cell_length_c 10.81311900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.14842499980052,
3.603435455934643,
8.109839250000002
],
[
-9.212084538623294e-16,
3.5676945440148957,
2.7032797500000005
],
[
0,
0,
0
],
[
0,
0,
5.4065595
],
[
-1.8855760508692325e-15,
6.735483852452604,
8.109839250000002
],
[
2... | [
[
4.296849999601041,
0,
1.21719854050492e-15
],
[
-2.1484249998005223,
7.171129999949539,
4.583879121540939e-16
],
[
0,
0,
10.813119
]
] | [
56,
56,
39,
39,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.781909 | 1.3254 | 0 | 63 | 63 | [
"Ag",
"Ba",
"Se",
"Y"
] |
mp-11531 | mp-11531 | VNi2 | # generated using pymatgen
data_VNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38176017
_cell_length_b 4.38176017
_cell_length_c 4.38176017
_cell_angle_alpha 146.55603549
_cell_angle_beta 131.84154215
_cell_angle_gamma 59.90084221
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52151000
_cell_length_b 3.57551200
_cell_length_c 7.59322000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VN... | [
[
0,
0,
0
],
[
0.6564511408922521,
1.0743172975995627,
2.185019513225894
],
[
1.320156431575461,
2.1605063981625716,
0.012424535936112254
]
] | [
[
2.4148808265123907,
0,
-0.7255089777073734
],
[
-0.438273254044677,
3.2348236957621337,
-1.4588071431306202
],
[
0,
0,
4.38176017
]
] | [
23,
28,
28
] | [
1,
1,
1
] | -0.242251 | 0 | 0 | 71 | 71 | [
"V",
"Ni"
] |
mp-1105551 | mp-1105551 | Tb5Rh3 | # generated using pymatgen
data_Tb5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33368396
_cell_length_b 8.33368396
_cell_length_c 6.33921500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33368396
_cell_length_b 8.33368396
_cell_length_c 6.33921500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.339215000000001,
2.405727347308231,
4.166841965304249
],
[
1.8420984840113707e-15,
4.811454694616461,
-2.9391502404711852e-8
],
[
3.169607500000002,
4.811454694616461,
-2.9391502404711852e-8
],
[
3.169607500000001,
2.405727347308231,
4.166841965304249
... | [
[
6.339215,
0,
3.8816496794284445e-16
],
[
2.7631477260170554e-15,
7.21718204192469,
-4.166842024087254
],
[
0,
0,
8.33368396
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.695392 | 0 | 0.014365 | 193 | 193 | [
"Rh",
"Tb"
] |
mp-1226949 | mp-1226949 | Ce2Ga5Cu3 | # generated using pymatgen
data_Ce2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22621600
_cell_length_b 4.22621600
_cell_length_c 10.20863500
_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_Ce2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22621600
_cell_length_b 4.22621600
_cell_length_c 10.20863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.113108,
0,
7.620327473464999
],
[
-1.2939054742263325e-16,
2.113108,
2.588307526535
],
[
-1.2939054742263325e-16,
2.113108,
8.83146972123
],
[
2.113108,
0,
3.862120584565
],
[
2.113108,
0,
1.37716527877
],
[
-1.2939054742263325e... | [
[
4.226216,
0,
2.587810948452665e-16
],
[
-2.587810948452665e-16,
4.226216,
2.587810948452665e-16
],
[
0,
0,
10.208635
]
] | [
58,
58,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | -0.426049 | 0 | 0.000532 | 115 | 115 | [
"Ce",
"Cu",
"Ga"
] |
mp-1103650 | mp-1103650 | RbCu2I3 | # generated using pymatgen
data_RbCu2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82324645
_cell_length_b 8.82324645
_cell_length_c 5.64079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.88287492
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCu2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99931000
_cell_length_b 13.79905400
_cell_length_c 5.64079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4101994999999996,
5.883820766727828,
1.4417688400013737
],
[
4.2305985,
2.717325844205826,
5.414257516907344
],
[
2.8203989999999997,
7.230175448030496,
5.763216891775609
],
[
5.640798,
7.230175448030496,
5.763216891775609
],
[
2.820399,
1.... | [
[
5.640798,
0,
3.453992607668396e-16
],
[
-5.266683333038503e-16,
8.601146610933656,
-1.967220093091283
],
[
0,
0,
8.82324645
]
] | [
37,
37,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.788054 | 1.9946 | 0.005937 | 63 | 63 | [
"Cu",
"I",
"Rb"
] |
mp-22949 | mp-22949 | FeBiO3 | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66217500
_cell_length_b 5.66254374
_cell_length_c 5.81859524
_cell_angle_alpha 119.11880735
_cell_angle_beta 89.99992081
_cell_angle_gamma 119.99798097
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66253796
_cell_length_b 5.66253796
_cell_length_c 7.21981350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.16380384275533427,
0.11436104665810898,
5.524302302276464
],
[
3.490155170294734,
2.436120613288008,
5.370261862136092
],
[
4.892404147334418,
3.415010866774121,
8.670960070903181
],
[
1.5660429263931155,
1.0932513001442212,
3.0065837837500773
],
[... | [
[
4.946700951434659,
0,
2.755063597759668
],
[
1.7060283145612034,
4.643537707410629,
2.755230596190472
],
[
0,
0,
5.818411217166282
]
] | [
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.640832 | 1.8606 | 0.033579 | 160 | 160 | [
"Bi",
"Fe",
"O"
] |
mp-1106265 | mp-1106265 | Ba2YGaSe5 | # generated using pymatgen
data_Ba2YGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40300500
_cell_length_b 8.78670301
_cell_length_c 9.54020479
_cell_angle_alpha 103.52325304
_cell_angle_beta 103.07385127
_cell_angle_gamma 107.39854701
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2YGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40300500
_cell_length_b 8.78670301
_cell_length_c 9.54020479
_cell_angle_alpha 103.52325304
_cell_angle_beta 103.07385127
_cell_angle_gamma 107.39854701
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4639627045741082,
7.756664465374906,
-0.3119868707654468
],
[
2.5727145720511984,
0.17475291923511255,
6.122899345502428
],
[
0.8536624855850959,
4.0525021927447975,
5.123229351071723
],
[
3.1830147910402107,
3.8789151918652225,
0.6876831236652592
],... | [
[
7.2111139674753675,
0,
-1.6746099181918954
],
[
-3.1744366908500607,
7.931417384610019,
-2.054682397071123
],
[
0,
0,
9.54020479
]
] | [
56,
56,
56,
56,
39,
39,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.91176 | 1.7113 | 0.001966 | 2 | 2 | [
"Ba",
"Ga",
"Se",
"Y"
] |
mp-8790 | mp-8790 | Ba2CuO3 | # generated using pymatgen
data_Ba2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17678117
_cell_length_b 7.17678117
_cell_length_c 7.17678117
_cell_angle_alpha 148.84786861
_cell_angle_beta 146.19170662
_cell_angle_gamma 46.63049572
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85418200
_cell_length_b 4.17360600
_cell_length_c 13.18146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0279473330467708,
3.401029985563721,
3.6876403070077637
],
[
2.3464019803408385,
0.5778904455781886,
1.2406603002957974
],
[
-0.1691435780692442,
1.9894602155709549,
-0.6067827144720024
],
[
0,
0,
0
],
[
0.3279925575735258,
2.57566660485023... | [
[
3.712636469526096,
0,
-1.0349151337524347
],
[
-0.3382871561384884,
3.9789204311419097,
-1.2135654289440048
],
[
0,
0,
7.17678117
]
] | [
56,
56,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.28591 | 0 | 0 | 71 | 71 | [
"Ba",
"Cu",
"O"
] |
mp-1225118 | mp-1225118 | Er(Fe5Si)2 | # generated using pymatgen
data_Er(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74766200
_cell_length_b 6.33370632
_cell_length_c 6.33370632
_cell_angle_alpha 98.38614216
_cell_angle_beta 112.01154109
_cell_angle_gamma 67.98845891
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74766200
_cell_length_b 8.27830800
_cell_length_c 8.33022600
_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
],
[
0.799495225871212,
2.119867889843052,
4.356033221818347
],
[
1.4150625686742448,
3.752049548741872,
2.8333337301733366
],
[
3.626348606452933,
2.0814420621249523,
3.69708755053138
],
[
2.9898064077075768,
3.7904753764599723,
... | [
[
4.401597219615053,
0,
1.7793921384902858
],
[
2.214557794545456,
5.871917438584924,
0.8556606319494718
],
[
0,
0,
6.333706320042212
]
] | [
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.244115 | 0 | 0.006347 | 71 | 71 | [
"Er",
"Fe",
"Si"
] |
mp-1079261 | mp-1079261 | ErCuSb2 | # generated using pymatgen
data_ErCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29181200
_cell_length_b 4.29181200
_cell_length_c 9.78049300
_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_ErCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29181200
_cell_length_b 4.29181200
_cell_length_c 9.78049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3139884570855502e-16,
2.145906,
7.338333239379001
],
[
2.145906,
0,
2.442159760621
],
[
2.145906,
2.145906,
4.8902465
],
[
0,
0,
4.8902465
],
[
2.145906,
2.145906,
2.6279769141711005e-16
],
[
0,
0,
0
],
[
-1.313... | [
[
4.291812,
0,
2.6279769141711005e-16
],
[
-2.6279769141711005e-16,
4.291812,
2.6279769141711005e-16
],
[
0,
0,
9.780493
]
] | [
68,
68,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.670119 | 0 | 0 | 129 | 129 | [
"Cu",
"Er",
"Sb"
] |
mp-1174771 | mp-1174771 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02846478
_cell_length_b 5.82695064
_cell_length_c 6.63840141
_cell_angle_alpha 76.41165843
_cell_angle_beta 81.56712287
_cell_angle_gamma 106.92337901
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02846478
_cell_length_b 5.82695064
_cell_length_c 6.63840141
_cell_angle_alpha 103.58834157
_cell_angle_beta 98.43287713
_cell_angle_gamma 106.92337901
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.7036355965010982,
4.788064769486208,
1.3023258521148011
],
[
-0.8916756141850434,
2.667010880335035,
5.865760075658544
],
[
1.40535386441067,
1.5923905455834901,
4.568383017205161
],
[
1.588331632590796,
3.7435337827904225,
-0.05984265485050338
],
... | [
[
4.974098756590768,
0,
-0.7374276936640193
],
[
-1.9176815378514322,
5.329321299284101,
-1.3690090464920288
],
[
0,
0,
6.63840141
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.060506 | 0.8346 | 0.030033 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-989590 | mp-989590 | Ca6Sn2NF | # generated using pymatgen
data_Ca6Sn2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96057813
_cell_length_b 6.96057813
_cell_length_c 6.96057813
_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_Ca6Sn2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84374399
_cell_length_b 9.84374399
_cell_length_c 9.84374399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.060674104682899,
1.368058413045081,
8.76534466985892
],
[
2.9767092094589445,
4.315229831380222,
8.76534466985892
],
[
5.060674104682899,
1.3680584130450806,
5.15581159014108
],
[
6.102656552294876,
4.315229831380222,
6.96057813
],
[
1.93472676... | [
[
6.028037485606384,
0,
3.4802890649999996
],
[
2.009345828535461,
5.683288244425304,
3.4802890650000005
],
[
0,
0,
6.96057813
]
] | [
20,
20,
20,
20,
20,
20,
50,
50,
7,
9
] | [
1,
1,
1
] | -1.314986 | 0.4712 | 0 | 225 | 225 | [
"Ca",
"Sn",
"N",
"F"
] |
mp-1219244 | mp-1219244 | Sm2CrFe16 | # generated using pymatgen
data_Sm2CrFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43933384
_cell_length_b 6.43933384
_cell_length_c 6.43933419
_cell_angle_alpha 82.60181875
_cell_angle_beta 82.60181875
_cell_angle_gamma 82.60182224
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2CrFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50009597
_cell_length_b 8.50009597
_cell_length_c 12.50721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.430816224122198,
2.167670567346779,
2.766851748797666
],
[
4.653542639017284,
4.1497778862874375,
5.296847396811769
],
[
6.462501142990733,
5.7629093388845645,
7.3558759447345
],
[
2.4034378051572847,
4.4760773775189024,
0.8326207445846324
],
[
... | [
[
6.385727997320157,
0,
0.8291551406164208
],
[
0.7284535147177869,
6.344042680551086,
0.8291551406164208
],
[
0,
0,
6.43933419
]
] | [
62,
62,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.025577 | 0 | 0.025577 | 160 | 160 | [
"Cr",
"Fe",
"Sm"
] |
mp-980055 | mp-980055 | YErMg2 | # generated using pymatgen
data_YErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35794607
_cell_length_b 5.35794607
_cell_length_c 5.35794607
_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_YErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57728000
_cell_length_b 7.57728000
_cell_length_c 7.57728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0934116058179977,
2.1873723234750733,
5.357946069999999
],
[
0,
0,
0
],
[
1.5467058029090002,
1.0936861617375362,
2.6789730350000007
],
[
4.640117408726996,
3.28105848521261,
8.036919104999997
]
] | [
[
4.640117408726996,
0,
2.6789730349999994
],
[
1.5467058029089975,
4.3747446469501465,
2.678973034999999
],
[
0,
0,
5.357946069999999
]
] | [
39,
68,
12,
12
] | [
1,
1,
1
] | -0.085349 | 0 | 0.003446 | 225 | 225 | [
"Y",
"Er",
"Mg"
] |
mp-1247376 | mp-1247376 | Sr2PtN2 | # generated using pymatgen
data_Sr2PtN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88450224
_cell_length_b 3.88450224
_cell_length_c 6.99269839
_cell_angle_alpha 106.12526676
_cell_angle_beta 106.12526676
_cell_angle_gamma 90.00325945
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2PtN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88450224
_cell_length_b 3.88450224
_cell_length_c 12.86135044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5109588652116198,
0.5555804391825861,
5.263497661704981
],
[
2.9089265606119157,
3.1630147924853933,
-0.42871483653551495
],
[
1.7099427129117675,
1.8592976158339898,
2.4173914125847324
],
[
2.2219810148975943,
2.4160680054907093,
4.188270255357178
]... | [
[
3.731640514101252,
0,
-1.0789887516017775
],
[
-0.31175508827771686,
3.7185952316679796,
-1.078988378303555
],
[
0,
0,
6.992759955074797
]
] | [
38,
38,
78,
7,
7
] | [
1,
1,
1
] | -0.720226 | 0 | 0.037351 | 139 | 139 | [
"N",
"Pt",
"Sr"
] |
mp-1025500 | mp-1025500 | ZnCu2SnS4 | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69580659
_cell_length_b 6.69580659
_cell_length_c 6.69580659
_cell_angle_alpha 131.95257914
_cell_angle_beta 131.95257914
_cell_angle_gamma 70.30393329
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45192200
_cell_length_b 5.45192200
_cell_length_c 10.94935599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.487417523305612,
1.2200994223513304,
1.1283459459524976
],
[
0.5029315830084946,
3.6602982670539914,
1.1283459456607225
],
[
1.9951745531570533,
2.440198844702661,
-2.21955734919339
],
[
3.5562829208783646,
4.3495129091494995,
... | [
[
4.979660493454171,
0,
-2.2195573489016156
],
[
-0.9893113871400642,
4.880397689405322,
-2.219557349485165
],
[
0,
0,
6.695806590000001
]
] | [
30,
29,
29,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.704996 | 0 | 0.002763 | 121 | 121 | [
"Zn",
"Cu",
"Sn",
"S"
] |
mp-4909 | mp-4909 | V2NiS4 | # generated using pymatgen
data_V2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29195225
_cell_length_b 6.29195225
_cell_length_c 5.85472676
_cell_angle_alpha 65.15002588
_cell_angle_beta 65.15002588
_cell_angle_gamma 29.69166264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16383799
_cell_length_b 3.22423600
_cell_length_c 5.85472676
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.76979502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.603151985818393,
1.629691951067815,
2.2754671324492217
],
[
1.861280138564757,
3.6427710492001126,
0.7299624235261917
],
[
0,
0,
0
],
[
2.421297280911222,
2.9178548388302743,
2.8426979047639267
],
[
1.351010374107652,
5.167482989469592,
... | [
[
3.116606958059516,
0,
-0.8261106693049401
],
[
-0.6521748336763659,
5.272463000267927,
-2.4604120247196453
],
[
0,
0,
6.291952249999999
]
] | [
23,
23,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.085206 | 0 | 0.001574 | 12 | 12 | [
"V",
"Ni",
"S"
] |
mp-1173173 | mp-1173173 | SrLaGaCuO5 | # generated using pymatgen
data_SrLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37563233
_cell_length_b 5.64861326
_cell_length_c 9.18496571
_cell_angle_alpha 107.81193332
_cell_angle_beta 107.29526463
_cell_angle_gamma 90.10991000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.42997787
_cell_length_b 5.64861326
_cell_length_c 5.37563233
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.63042634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.0331119297125384,
1.9802675294901826,
3.359514326521574
],
[
4.325303625126358,
4.846753233494715,
5.065831462528748
],
[
0.6878022137807491,
0.44715079893157184,
7.614725807904906
],
[
2.9878477646706445,
3.3451302906623455,
9.339424057348593
],
[... | [
[
5.146642469294554,
0,
1.552254566942835
],
[
-0.5131646104199988,
5.349717636528185,
1.7389695377089303
],
[
0,
0,
9.159860391847898
]
] | [
38,
38,
57,
57,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.65374 | 0 | 0.026647 | 9 | 9 | [
"Cu",
"Ga",
"La",
"O",
"Sr"
] |
mp-759283 | mp-759283 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12241500
_cell_length_b 4.75112700
_cell_length_c 9.43724612
_cell_angle_alpha 89.89409931
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75112700
_cell_length_b 3.12241500
_cell_length_c 9.43724612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10590069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
-2.839303952382985e-16,
4.6369352442840155,
9.340393173660802
],
[
-2.8448896572158074e-16,
4.646057392542128,
4.612831027722154
],
[
1.5612074999999999,
2.2973702787356802,
2.623827611181255
],
[
1.5612074999999999,
2.6065730957346194,
6.979159714856863... | [
[
3.122415,
0,
1.9119277676798416e-16
],
[
-2.909221267095081e-16,
4.751118884433608,
0.008781577724782955
],
[
0,
0,
9.43724612
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.078814 | 0.4785 | 0.042303 | 6 | 6 | [
"F",
"Fe",
"O"
] |
mp-1113013 | mp-1113013 | Cs2LiMoBr6 | # generated using pymatgen
data_Cs2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73142776
_cell_length_b 7.73142776
_cell_length_c 7.73142776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93388999
_cell_length_b 10.93388999
_cell_length_c 10.93388999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.231870949228075,
1.5781710829324263,
3.86571388
],
[
6.695612847684218,
4.73451324879728,
11.597141639999998
],
[
4.463741898456146,
3.1563421658648525,
7.731427759999999
],
[
0,
0,
0
],
[
3.3058561774804183,
4.793839856146875,
5.725910... | [
[
6.6956128476842185,
0,
3.865713879999999
],
[
2.2318709492280715,
6.312684331729708,
3.8657138799999986
],
[
0,
0,
7.73142776
]
] | [
55,
55,
3,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.570772 | 1.3776 | 0.047541 | 225 | 225 | [
"Br",
"Cs",
"Li",
"Mo"
] |
mp-569940 | mp-569940 | K3Bi | # generated using pymatgen
data_K3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24571847
_cell_length_b 6.24571847
_cell_length_c 11.09282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000502
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24571847
_cell_length_b 6.24571847
_cell_length_c 11.09282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.122858998045952,
1.802983665570384,
0.9087130492560009
],
[
-2.155524573502836e-15,
3.605967331140768,
6.455125049256002
],
[
0,
0,
8.319618
],
[
-2.155524573502836e-15,
3.605967331140768,
10.184110950744001
],
[
0,
0,
2.773206
],
[... | [
[
6.245717996091906,
0,
1.7692679125299342e-15
],
[
-3.122858998045956,
5.408950996711151,
3.8243995663305026e-16
],
[
0,
0,
11.092824
]
] | [
19,
19,
19,
19,
19,
19,
83,
83
] | [
1,
1,
1
] | -0.365096 | 0.037 | 0.000017 | 194 | 194 | [
"Bi",
"K"
] |
mp-1079937 | mp-1079937 | Pr3Si2 | # generated using pymatgen
data_Pr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88243000
_cell_length_b 7.88243000
_cell_length_c 4.34159100
_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_Pr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88243000
_cell_length_b 7.88243000
_cell_length_c 4.34159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.4132981672507664e-16,
3.9412149999999997,
3.941215
],
[
0,
0,
0
],
[
2.1707954999999997,
5.34047244388,
1.3992574438800003
],
[
2.1707955,
2.5419575561199994,
6.48317255612
],
[
2.1707955,
1.3992574438799998,
2.54195755612
],
[
... | [
[
4.341591,
0,
2.658457760678478e-16
],
[
-4.826596334501536e-16,
7.88243,
4.826596334501536e-16
],
[
0,
0,
7.88243
]
] | [
59,
59,
59,
59,
59,
59,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.581453 | 0 | 0 | 127 | 127 | [
"Pr",
"Si"
] |
mp-1220186 | mp-1220186 | NdFeRu | # generated using pymatgen
data_NdFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34526978
_cell_length_b 5.34526978
_cell_length_c 5.34526978
_cell_angle_alpha 88.54692978
_cell_angle_beta 58.93073565
_cell_angle_gamma 117.29473775
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25864848
_cell_length_b 5.56232822
_cell_length_c 7.46289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5596224888509866,
1.105513230654845,
2.5847544491831638
],
[
4.572224978249433,
0.009445934043323162,
2.5977496452928914
],
[
3.883471108295087,
2.787397911745419,
6.489471609814934
],
[
1.5942415964038943,
2.787397911745419,
5.196113884539893
],
[... | [
[
4.578459023782385,
0,
2.5867154505500807
],
[
1.635094749489754,
4.45983665879267,
2.4511693451538137
],
[
0,
0,
5.34526978
]
] | [
60,
60,
26,
26,
44,
44
] | [
1,
1,
1
] | -0.075538 | 0 | 0.047125 | 74 | 74 | [
"Fe",
"Nd",
"Ru"
] |
mp-977369 | mp-977369 | HoMgHg2 | # generated using pymatgen
data_HoMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07067687
_cell_length_b 5.07067687
_cell_length_c 5.07067687
_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_HoMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17102000
_cell_length_b 7.17102000
_cell_length_c 7.17102000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9275566558681074,
2.070095163672152,
5.07067687
],
[
0,
0,
0
],
[
4.391334983802162,
3.1051427455082274,
7.606015305000001
],
[
1.4637783279340542,
1.0350475818360756,
2.535338435
]
] | [
[
4.391334983802163,
0,
2.5353384350000003
],
[
1.4637783279340533,
4.140190327344302,
2.5353384350000012
],
[
0,
0,
5.070676869999999
]
] | [
67,
12,
80,
80
] | [
1,
1,
1
] | -0.45125 | 0 | 0 | 225 | 225 | [
"Ho",
"Mg",
"Hg"
] |
mp-981549 | mp-981549 | Y3Th | # generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23325425
_cell_length_b 7.23325425
_cell_length_c 5.81055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23325425
_cell_length_b 7.23325425
_cell_length_c 5.81055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.357917000000002,
5.211460983885251,
-1.7932609557521553
],
[
4.357917000000001,
2.1054416132437734,
8.26804988024683e-8
],
[
4.357917000000002,
5.211460983885251,
1.7932613650593454
],
[
1.4526390000000011,
1.052720806621888,
5.409888326745999
],
[... | [
[
5.810556,
0,
3.557939403333224e-16
],
[
2.39828503275238e-15,
6.264181790507138,
-3.6166268790061555
],
[
0,
0,
7.23325425
]
] | [
39,
39,
39,
39,
39,
39,
90,
90
] | [
1,
1,
1
] | 0.05487 | 0 | 0.05487 | 194 | 194 | [
"Th",
"Y"
] |
mp-1184310 | mp-1184310 | Eu2ZnGa | # generated using pymatgen
data_Eu2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31816990
_cell_length_b 5.31816990
_cell_length_c 5.31816990
_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_Eu2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52102800
_cell_length_b 7.52102800
_cell_length_c 7.52102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.605670235041748,
3.2567006551070605,
7.977254850000001
],
[
1.535223411680583,
1.0855668850356877,
2.6590849500000013
],
[
0,
0,
0
],
[
3.0704468233611655,
2.1711337700713735,
5.318169900000001
]
] | [
[
4.605670235041748,
0,
2.659084950000001
],
[
1.5352234116805827,
4.342267540142747,
2.6590849500000004
],
[
0,
0,
5.3181699
]
] | [
63,
63,
30,
31
] | [
1,
1,
1
] | -0.362143 | 0 | 0 | 225 | 225 | [
"Eu",
"Ga",
"Zn"
] |
mp-1225824 | mp-1225824 | CsVZnF6 | # generated using pymatgen
data_CsVZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53672736
_cell_length_b 7.53672736
_cell_length_c 7.53672736
_cell_angle_alpha 120.81719162
_cell_angle_beta 119.39949186
_cell_angle_gamma 89.81684800
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsVZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44344400
_cell_length_b 7.60503200
_cell_length_c 10.67556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.311368415298225,
0.7834425793129696,
7.48142199291508
],
[
4.340165356151462,
5.410611794104565,
7.430712497824984
],
[
0,
0,
0
],
[
1.0894727194465263,
3.0970271867087673,
5.618238438332171
],
[
4.3257668857248435,
3.097027186708767,
3... | [
[
6.472588332556635,
0,
3.6756576140757242
],
[
2.1789454388930523,
6.194054373417535,
3.699749517527756
],
[
0,
0,
7.536727359136583
]
] | [
55,
55,
23,
23,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.035398 | 2.3203 | 0 | 74 | 74 | [
"Cs",
"F",
"V",
"Zn"
] |
mp-30777 | mp-30777 | MgPt3 | # generated using pymatgen
data_MgPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96698500
_cell_length_b 3.96698500
_cell_length_c 3.96698500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96698500
_cell_length_b 3.96698500
_cell_length_c 3.96698500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
-1.2145388706288909e-16,
1.9834925,
1.9834925000000003
],
[
1.9834925,
0,
1.9834925000000003
],
[
1.9834924999999999,
1.9834925,
2.4290777412577818e-16
]
] | [
[
3.966985,
0,
2.4290777412577818e-16
],
[
-2.4290777412577818e-16,
3.966985,
2.4290777412577818e-16
],
[
0,
0,
3.966985
]
] | [
12,
78,
78,
78
] | [
1,
1,
1
] | -0.577994 | 0 | 0 | 221 | 221 | [
"Mg",
"Pt"
] |
mp-761036 | mp-761036 | CdSeO4 | # generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21643267
_cell_length_b 5.21643267
_cell_length_c 7.30807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.39244518
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72845600
_cell_length_b 8.71948800
_cell_length_c 7.30807200
_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,
0,
3.654036
],
[
0.5165293289012355,
3.08770302703434,
5.481054
],
[
2.628839377993367,
1.6999753102570745,
1.8270180000000011
],
[
0.6063315646122562,
1.3876223878538452,
5.481054
],
[
1.0328395925613825,
1.10... | [
[
5.21643267,
0,
3.1941437861415904e-16
],
[
-2.0710639631053978,
4.787678337291415,
3.1941437861415904e-16
],
[
0,
0,
7.308072
]
] | [
48,
48,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.316283 | 1.7262 | 0 | 63 | 63 | [
"Cd",
"Se",
"O"
] |
mp-1188309 | mp-1188309 | Tb6CoBr10 | # generated using pymatgen
data_Tb6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39397300
_cell_length_b 9.15238896
_cell_length_c 9.23940995
_cell_angle_alpha 108.32203888
_cell_angle_beta 97.23686007
_cell_angle_gamma 105.53485935
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39397300
_cell_length_b 9.15238896
_cell_length_c 9.23940995
_cell_angle_alpha 108.32203888
_cell_angle_beta 97.23686007
_cell_angle_gamma 105.53485935
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.8116236017432148,
5.823096641701728,
1.7105382545148184
],
[
6.310430719256635,
2.38933228410237,
3.7203187853107944
],
[
3.7364947975711624,
7.850096561597621,
3.2891118338216487
],
[
0.7623123199422582,
0.3623323642064768,
2.1417452060039643
],
... | [
[
7.335071616136523,
0,
-0.9314296059699462
],
[
-2.8362644986231036,
8.212428925804097,
-2.8771233042044417
],
[
0,
0,
9.23940995
]
] | [
65,
65,
65,
65,
65,
65,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.887103 | 0.0011 | 0 | 2 | 2 | [
"Br",
"Co",
"Tb"
] |
mp-29015 | mp-29015 | CaThBr6 | # generated using pymatgen
data_CaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17980700
_cell_length_b 9.22087600
_cell_length_c 13.80782300
_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_CaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17980700
_cell_length_b 9.22087600
_cell_length_c 13.80782300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0899035,
2.305219,
3.6908172800770007
],
[
2.0899034999999997,
6.915657,
10.117005719923002
],
[
-1.4115395348418313e-16,
2.305219,
10.466122716655
],
[
-4.234618604525494e-16,
6.915657,
3.3417002833450007
],
[
-1.4115395348418313e-16,
2.30... | [
[
4.179807,
0,
2.5593936318018505e-16
],
[
-5.646158139367325e-16,
9.220876,
5.646158139367325e-16
],
[
0,
0,
13.807823
]
] | [
20,
20,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.204852 | 2.0535 | 0.053062 | 51 | 51 | [
"Ca",
"Th",
"Br"
] |
mp-1147541 | mp-1147541 | Cu3As4(OF)6 | # generated using pymatgen
data_Cu3As4(OF)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98328591
_cell_length_b 6.98328591
_cell_length_c 6.98328591
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cu3As4(OF)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06360400
_cell_length_b 8.06360400
_cell_length_c 8.06360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.937928822883299,
2.8509145344988815,
-7.740434959657705e-10
],
[
1.6459762742944326,
2.8509145344988815,
-2.3277619702580146
],
[
3.291952548588866,
3.7434779623291476e-16,
2.327761969483971
],
[
1.9445563704514433,
5.99781846538562e-17,
-0.68750449814... | [
[
6.583905097177732,
0,
-2.3277619710320576
],
[
-3.291952548588867,
5.701829068997763,
-2.3277619694839715
],
[
0,
0,
6.98328591
]
] | [
29,
29,
29,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.696355 | 0 | 0.073035 | 217 | 217 | [
"As",
"Cu",
"F",
"O"
] |
mp-1178515 | mp-1178515 | BaYF5 | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91548400
_cell_length_b 3.91601000
_cell_length_c 13.51542100
_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_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91548400
_cell_length_b 3.91601000
_cell_length_c 13.51542100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.3822736406216317e-16,
3.89054810298,
10.13656575
],
[
-1.5590915342881264e-18,
0.02546189702,
3.37885525
],
[
1.9577419999999999,
1.958005,
2.3977035149104255e-16
],
[
1.9577419999999999,
1.958005,
6.7577105
],
[
-1.184434788876895e-16,
1.... | [
[
3.915484,
0,
2.397542473856338e-16
],
[
-2.397864555964513e-16,
3.91601,
2.397864555964513e-16
],
[
0,
0,
13.515421
]
] | [
56,
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.303526 | 6.45 | 0.039909 | 51 | 51 | [
"Ba",
"F",
"Y"
] |
mp-5556 | mp-5556 | U(SiRh)2 | # generated using pymatgen
data_U(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80074466
_cell_length_b 5.80074466
_cell_length_c 5.80074466
_cell_angle_alpha 139.44878048
_cell_angle_beta 139.44878048
_cell_angle_gamma 58.69121104
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02033800
_cell_length_b 4.02033800
_cell_length_c 10.11277999
_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
],
[
2.008249712395725,
2.3038855396043036,
-0.36462952952239475
],
[
1.2482904694090384,
1.4320521715731003,
3.378987516393238
],
[
0.5567931702736557,
2.801953283383053,
1.5071789932723014
],
[
2.6997470115311084,
0.933984427794351,... | [
[
3.7712239321598346,
0,
-1.3931933362383375
],
[
-0.5146837503550703,
3.735937711177404,
-1.3931933368908191
],
[
0,
0,
5.80074466
]
] | [
92,
14,
14,
45,
45
] | [
1,
1,
1
] | -0.808341 | 0 | 0 | 139 | 139 | [
"U",
"Si",
"Rh"
] |
mp-1227441 | mp-1227441 | BiSbPt | # generated using pymatgen
data_BiSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70448600
_cell_length_b 6.70448600
_cell_length_c 6.70448600
_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_BiSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70448600
_cell_length_b 6.70448600
_cell_length_c 6.70448600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8448523943179996,
5.859633605682,
2.5073906056820006
],
[
5.859633605682,
2.507390605682,
0.8448523943180004
],
[
2.507390605682,
0.844852394318,
5.859633605682
],
[
4.1970953943180005,
4.1970953943180005,
4.1970953943180005
],
[
5.85308332286,... | [
[
6.704486,
0,
4.1053136599141207e-16
],
[
-4.1053136599141207e-16,
6.704486,
4.1053136599141207e-16
],
[
0,
0,
6.704486
]
] | [
83,
83,
83,
83,
51,
51,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.415198 | 0 | 0 | 198 | 198 | [
"Bi",
"Pt",
"Sb"
] |
mp-977356 | mp-977356 | ZnGaIr2 | # generated using pymatgen
data_ZnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30085113
_cell_length_b 4.30085113
_cell_length_c 4.30085113
_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_ZnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08232200
_cell_length_b 6.08232200
_cell_length_c 6.08232200
_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
],
[
2.483097557650005,
1.755815121362073,
4.300851130000001
],
[
3.724646336475008,
2.6337226820431097,
6.451276695000001
],
[
1.2415487788250028,
0.877907560681036,
2.150425565000001
]
] | [
[
3.724646336475009,
0,
2.1504255650000004
],
[
1.2415487788250028,
3.511630242724146,
2.150425565
],
[
0,
0,
4.30085113
]
] | [
30,
31,
77,
77
] | [
1,
1,
1
] | -0.355093 | 0 | 0 | 225 | 225 | [
"Zn",
"Ga",
"Ir"
] |
mp-3923 | mp-3923 | Th2MnN3 | # generated using pymatgen
data_Th2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87387067
_cell_length_b 6.87387067
_cell_length_c 6.87387067
_cell_angle_alpha 150.09145506
_cell_angle_beta 147.40699361
_cell_angle_gamma 44.81871402
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54757800
_cell_length_b 3.85772800
_cell_length_c 12.70956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1162546023792501,
1.3129966350794133,
4.179257837554825
],
[
2.0220424511599475,
2.378431344159171,
0.6966573653304708
],
[
0,
0,
0
],
[
0.5105507178579721,
0.6005362693744497,
1.9115021649444734
],
[
2.627746335681227,
3.0908917098641346,
... | [
[
3.427428915407729,
0,
-0.9154456249303509
],
[
-0.2891318618685314,
3.691427979238585,
-1.0825098421843529
],
[
0,
0,
6.87387067
]
] | [
90,
90,
25,
7,
7,
7
] | [
1,
1,
1
] | -1.527826 | 0 | 0 | 71 | 71 | [
"Th",
"Mn",
"N"
] |
mp-1018672 | mp-1018672 | CoAs2 | # generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11832000
_cell_length_b 5.12413000
_cell_length_c 5.90666100
_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_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11832000
_cell_length_b 5.12413000
_cell_length_c 5.90666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.5591599999999999,
2.562065,
2.9533305000000003
],
[
0,
0,
0
],
[
1.5591599999999999,
3.52874749689,
0.8045344814880002
],
[
1.55916,
1.59538250311,
5.102126518512
],
[
-5.919223128040548e-17,
0.96668249689,
2.148796018512
],
[
-... | [
[
3.11832,
0,
1.9094203033585875e-16
],
[
-3.1376247014574634e-16,
5.12413,
3.1376247014574634e-16
],
[
0,
0,
5.906661
]
] | [
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.307104 | 0 | 0.018686 | 58 | 58 | [
"Co",
"As"
] |
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