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-1186991 | mp-1186991 | ScI3 | # generated using pymatgen
data_ScI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87008958
_cell_length_b 11.87008958
_cell_length_c 3.81531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87008958
_cell_length_b 11.87008958
_cell_length_c 3.81531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9538282500000027,
6.85319957591224,
-2.7988949224714824e-7
],
[
2.8614847500000016,
3.4265997879561194,
5.9350446500552545
],
[
2.8614847500000034,
7.962249436682329,
-1.9209428569600588
],
[
2.861484750000002,
4.635089574572695,
-0.0000061243451081793... | [
[
3.815313,
0,
2.336205426597643e-16
],
[
3.935691807575557e-15,
10.27979936386836,
-5.9350452098342386
],
[
0,
0,
11.87008958
]
] | [
21,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.473446 | 1.7014 | 0 | 194 | 194 | [
"I",
"Sc"
] |
mp-1215514 | mp-1215514 | YbMnCuP2 | # generated using pymatgen
data_YbMnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89669760
_cell_length_b 3.89669760
_cell_length_c 6.52718100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbMnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89669760
_cell_length_b 3.89669760
_cell_length_c 6.52718100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9483489987826483,
1.1248796658995424,
0.06551331569700057
],
[
0,
0,
4.0616493393269995
],
[
-1.6245041607304666e-15,
2.249759331799086,
2.3927274837990002
],
[
-1.6245041607304666e-15,
2.249759331799086,
4.735287054432001
],
[
0,
0,
1.... | [
[
3.8966979975652967,
0,
1.103844703879659e-15
],
[
-1.94834899878265,
3.3746389976986286,
2.3860391215425864e-16
],
[
0,
0,
6.527181
]
] | [
70,
25,
29,
15,
15
] | [
1,
1,
1
] | -0.65905 | 0 | 0 | 156 | 156 | [
"Cu",
"Mn",
"P",
"Yb"
] |
mp-557411 | mp-557411 | KRb2VF6 | # generated using pymatgen
data_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40618945
_cell_length_b 6.40618945
_cell_length_c 6.40618945
_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_KRb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05972000
_cell_length_b 9.05972000
_cell_length_c 9.05972000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.698615203437239,
2.615315891350136,
6.406189450000001
],
[
1.849307601718618,
1.3076579456750692,
3.203094725000001
],
[
5.547922805155859,
3.9229738370252027,
9.609284175
],
[
0,
0,
0
],
[
4.739416617530089,
1.1434004158029323,
4.60346... | [
[
5.547922805155861,
0,
3.203094725000001
],
[
1.849307601718619,
5.23063178270027,
3.2030947250000006
],
[
0,
0,
6.40618945
]
] | [
19,
37,
37,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.078062 | 0 | 0.009521 | 225 | 225 | [
"F",
"K",
"Rb",
"V"
] |
mp-1094201 | mp-1094201 | La2Mg | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90061018
_cell_length_b 6.90061018
_cell_length_c 6.90060970
_cell_angle_alpha 53.54357167
_cell_angle_beta 53.54357167
_cell_angle_gamma 53.54357721
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_La2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21659360
_cell_length_b 6.21659360
_cell_length_c 17.68128007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7629621757727145,
1.133710717441015e-16,
1.8984834130373573
],
[
3.189831133291898,
3.4918018237407713,
2.800189109237618
],
[
3.809479870801829,
2.575135861422078,
6.250493959237619
],
[
0.6661664325390455,
1.6584698991033837,
0.9017056962002609
],
... | [
[
5.550222683385912,
0,
2.800189109237618
],
[
2.0687370582177453,
5.150271722844155,
2.800189109237618
],
[
0,
0,
6.9006097
]
] | [
57,
57,
57,
57,
12,
12
] | [
1,
1,
1
] | 0.005221 | 0 | 0.078643 | 155 | 155 | [
"La",
"Mg"
] |
mp-1221628 | mp-1221628 | MnFe3 | # generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47027620
_cell_length_b 2.47027620
_cell_length_c 7.82654100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000533
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47027620
_cell_length_b 2.47027620
_cell_length_c 7.82654100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2842601060334155e-16,
1.4262146673427298,
7.826541
],
[
-1.2842601060334155e-16,
1.4262146673427298,
3.9132705000000003
],
[
1.2351380004936652,
0.7131073336713648,
5.86583594868
],
[
1.2351380004936652,
0.7131073336713648,
1.9607050513200002
]
] | [
[
2.47027600098733,
0,
6.997722385760009e-16
],
[
-1.2351380004936652,
2.1393220010140945,
1.5126079206699434e-16
],
[
0,
0,
7.826541
]
] | [
25,
26,
26,
26
] | [
1,
1,
1
] | 0.06564 | 0 | 0.06564 | 187 | 187 | [
"Fe",
"Mn"
] |
mp-777051 | mp-777051 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57891952
_cell_length_b 5.57891952
_cell_length_c 7.45347017
_cell_angle_alpha 71.03423249
_cell_angle_beta 71.03423249
_cell_angle_gamma 70.22405230
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12743600
_cell_length_b 6.41773200
_cell_length_c 7.45347017
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.40951588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.437174110211009,
3.3997257859428256,
8.602008061779362
],
[
0,
0,
0
],
[
4.534886142055572,
3.474591929575632,
5.000118882302478
],
[
0,
0,
3.726735085
],
[
2.211712106757159,
1.6945953649014394,
2.477795252689769
],
[
2.1140000... | [
[
5.276056291584482,
0,
1.8131665722345642
],
[
1.3728299253836849,
5.094321150844265,
1.8131665722345645
],
[
0,
0,
7.45347017
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.673717 | 0 | 0.055064 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-989632 | mp-989632 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24957700
_cell_length_b 4.84373800
_cell_length_c 7.21838499
_cell_angle_alpha 71.26044247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84373800
_cell_length_b 10.24957700
_cell_length_c 7.21838499
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.73955753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5468640438576244,
3.258373272127902,
6.8330513333333345
],
[
-0.0221540448234444,
3.5773557302970604,
3.4165256666666677
],
[
1.3873500433747146,
6.676237773340383,
8.541495242527
],
[
1.1373599556594656,
0.15949122908457924,
1.7080817574730007
],
... | [
[
4.843738,
0,
2.9659341188042015e-16
],
[
-2.3190280009658197,
6.835729002424962,
4.4199860365083993e-16
],
[
0,
0,
10.249577
]
] | [
57,
57,
57,
57,
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.592966 | 0.0132 | 0.020467 | 14 | 14 | [
"La",
"N",
"Os"
] |
mp-1214633 | mp-1214633 | Ba2LiTeO6 | # generated using pymatgen
data_Ba2LiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89480700
_cell_length_b 5.89480700
_cell_length_c 5.89480700
_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_Ba2LiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33651601
_cell_length_b 8.33651601
_cell_length_c 8.33651601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.105052612406333,
3.6098173205466195,
8.8422105
],
[
1.7016842041354432,
1.2032724401822086,
2.9474035000000005
],
[
3.4033684082708886,
2.4065448803644136,
5.894807
],
[
0,
0,
0
],
[
2.498984514404249,
3.685536848662406,
4.328368146276
... | [
[
5.105052612406335,
0,
2.9474035000000005
],
[
1.7016842041354439,
4.813089760728825,
2.9474035
],
[
0,
0,
5.894806999999999
]
] | [
56,
56,
3,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.382829 | 0 | 0 | 225 | 225 | [
"Ba",
"Li",
"O",
"Te"
] |
mp-1207677 | mp-1207677 | U3(CuSi)4 | # generated using pymatgen
data_U3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94153000
_cell_length_b 3.99803700
_cell_length_c 12.16175393
_cell_angle_alpha 99.46059789
_cell_angle_beta 99.32568017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94153000
_cell_length_b 3.99803700
_cell_length_c 23.66670801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.501445489002979,
2.550087439866621,
3.053550488061933
],
[
3.2800744472260654,
1.392095000966528,
7.812339407431217
],
[
0,
0,
0
],
[
2.835712532503396,
2.9561953061914883,
5.1063883611330025
],
[
0.9458074037256481,
0.9859871346416602,
... | [
[
3.8894355292418092,
0,
-0.6387096404247322
],
[
-0.10791559301276511,
3.9421824408331494,
-0.6571542294929689
],
[
0,
0,
12.16175376541085
]
] | [
92,
92,
92,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.204631 | 0 | 0.020221 | 71 | 71 | [
"Cu",
"Si",
"U"
] |
mp-1207550 | mp-1207550 | YbMgAg | # generated using pymatgen
data_YbMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43808200
_cell_length_b 7.55458600
_cell_length_c 8.83313200
_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_YbMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43808200
_cell_length_b 7.55458600
_cell_length_c 8.83313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1095204999999997,
4.034028050624,
1.5558767036120005
],
[
3.3285614999999997,
3.5205579493759998,
7.2772552963880015
],
[
3.3285614999999993,
7.2978509493759995,
5.972442703612002
],
[
1.1095205,
0.256735050624,
2.8606892963880006
],
[
1.109520... | [
[
4.438082,
0,
2.7175414578267414e-16
],
[
-4.625849781891703e-16,
7.554586,
4.625849781891703e-16
],
[
0,
0,
8.833132
]
] | [
70,
70,
70,
70,
12,
12,
12,
12,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.323515 | 0 | 0 | 62 | 62 | [
"Ag",
"Mg",
"Yb"
] |
mp-27488 | mp-27488 | Ta3N5 | # generated using pymatgen
data_Ta3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52077695
_cell_length_b 5.52077695
_cell_length_c 10.35710600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.57940296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90476800
_cell_length_b 10.32805400
_cell_length_c 10.35710600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9523839996035883,
3.1299167642900407,
2.589276500000001
],
[
1.278684443828845e-16,
1.3801171997312298,
0.61552280958
],
[
1.9523839996035885,
3.7839097995923803,
9.741583190420002
],
[
1.9523839996035885,
3.7839097995923803,
5.7940758095800025
],
... | [
[
3.9047679992071758,
0,
1.1061307492899666e-15
],
[
-1.9523839996035868,
5.16402699932361,
3.380500910311994e-16
],
[
0,
0,
10.357106
]
] | [
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.271592 | 1.2571 | 0 | 63 | 63 | [
"Ta",
"N"
] |
mp-1183704 | mp-1183704 | CoRh3 | # generated using pymatgen
data_CoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76639800
_cell_length_b 3.76639800
_cell_length_c 3.76639800
_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_CoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76639800
_cell_length_b 3.76639800
_cell_length_c 3.76639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.1531268137537483e-16,
1.883199,
1.8831990000000003
],
[
1.883199,
0,
1.8831990000000003
],
[
1.8831989999999998,
1.883199,
2.3062536275074965e-16
]
] | [
[
3.766398,
0,
2.3062536275074965e-16
],
[
-2.3062536275074965e-16,
3.766398,
2.3062536275074965e-16
],
[
0,
0,
3.766398
]
] | [
27,
45,
45,
45
] | [
1,
1,
1
] | 0.065484 | 0 | 0.065484 | 221 | 221 | [
"Co",
"Rh"
] |
mp-1210465 | mp-1210465 | Na3CoF6 | # generated using pymatgen
data_Na3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62044811
_cell_length_b 5.79273800
_cell_length_c 7.95569961
_cell_angle_alpha 90.00000000
_cell_angle_beta 88.91471037
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62044811
_cell_length_b 5.79273800
_cell_length_c 9.65343140
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.51438693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.579732884641742,
3.17135027286,
1.975953278807126
],
[
0.03970696195606001,
2.6213877271400006,
5.87329085847562
],
[
2.8494268852549616,
0.27498127286000007,
1.842213317116993
],
[
2.7700129613428404,
5.51775672714,
6.007030820165753
],
[
0,
... | [
[
5.619439846597802,
0,
-0.10645547271725442
],
[
-3.5470290249996203e-16,
5.792738,
3.5470290249996203e-16
],
[
0,
0,
7.95569961
]
] | [
11,
11,
11,
11,
11,
11,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.663927 | 2.7172 | 0 | 14 | 14 | [
"Co",
"F",
"Na"
] |
mp-1104052 | mp-1104052 | Pr9Ga4 | # generated using pymatgen
data_Pr9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00219812
_cell_length_b 9.00219812
_cell_length_c 9.00219812
_cell_angle_alpha 94.86620714
_cell_angle_beta 94.86620714
_cell_angle_gamma 146.13383078
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17908400
_cell_length_b 12.17908400
_cell_length_c 5.24386400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.508259614476405,
2.342570613035665e-17,
0.7636498691320411
],
[
3.206451235420525,
4.055461733237346,
7.472590413493876
],
[
4.318327606813801,
4.556451153511047,
3.8205573135384587
],
[
6.197693796182069,
6.214718039418884,
6.649859149190444
],
[
... | [
[
5.01651922895281,
0,
1.5272997382640823
],
[
2.508259613281514,
8.611912886748392,
0.7636498687682518
],
[
0,
0,
9.002198120000001
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.359876 | 0 | 0 | 87 | 87 | [
"Ga",
"Pr"
] |
mp-1106185 | mp-1106185 | UCrSe3 | # generated using pymatgen
data_UCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40554600
_cell_length_b 7.41456800
_cell_length_c 9.26828100
_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_UCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40554600
_cell_length_b 7.41456800
_cell_length_c 9.26828100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.580520858712,
0.92133421968,
6.95121075
],
[
6.027798141288,
4.62861821968,
6.95121075
],
[
2.8250251412879996,
6.49323378032,
2.3170702500000004
],
[
0.37774785871199984,
2.78594978032,
2.31707025
],
[
3.2027729999999996,
3.707284,
4.2... | [
[
6.405546,
0,
3.922265702845566e-16
],
[
-4.540113484130196e-16,
7.414568,
4.540113484130196e-16
],
[
0,
0,
9.268281
]
] | [
92,
92,
92,
92,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.144347 | 0 | 0.018078 | 62 | 62 | [
"Cr",
"Se",
"U"
] |
mp-865806 | mp-865806 | LuGaCu2 | # generated using pymatgen
data_LuGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48203593
_cell_length_b 4.48203593
_cell_length_c 4.48203593
_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_LuGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33855600
_cell_length_b 6.33855600
_cell_length_c 6.33855600
_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
],
[
2.587704650703075,
1.8297835062201104,
4.48203593
],
[
1.2938523253515373,
0.914891753110055,
2.241017965
],
[
3.881556976054612,
2.744675259330165,
6.7230538950000005
]
] | [
[
3.881556976054612,
0,
2.2410179650000006
],
[
1.2938523253515373,
3.65956701244022,
2.241017965
],
[
0,
0,
4.4820359299999994
]
] | [
71,
31,
29,
29
] | [
1,
1,
1
] | -0.35517 | 0 | 0.032381 | 225 | 225 | [
"Lu",
"Ga",
"Cu"
] |
mp-1187643 | mp-1187643 | YbEuMg2 | # generated using pymatgen
data_YbEuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60448734
_cell_length_b 5.60448734
_cell_length_c 5.60448734
_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_YbEuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92594201
_cell_length_b 7.92594201
_cell_length_c 7.92594201
_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
],
[
3.235752274418849,
2.2880223754813636,
5.6044873399999995
],
[
4.853628411628273,
3.4320335632220447,
8.406731009999998
],
[
1.6178761372094246,
1.1440111877406816,
2.8022436699999993
]
] | [
[
4.853628411628274,
0,
2.8022436699999993
],
[
1.617876137209424,
4.576044750962726,
2.8022436699999993
],
[
0,
0,
5.6044873399999995
]
] | [
70,
63,
12,
12
] | [
1,
1,
1
] | -0.06378 | 0 | 0.013559 | 225 | 225 | [
"Eu",
"Mg",
"Yb"
] |
mp-1079320 | mp-1079320 | BaZnAsF | # generated using pymatgen
data_BaZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29923300
_cell_length_b 4.29923300
_cell_length_c 9.62169400
_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_BaZnAsF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29923300
_cell_length_b 4.29923300
_cell_length_c 9.62169400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3162604830596681e-16,
2.1496165,
8.038800254978
],
[
2.1496165,
0,
1.582893745022
],
[
2.1496165,
2.1496165,
4.810847
],
[
0,
0,
4.810847
],
[
-1.3162604830596681e-16,
2.1496165,
3.3039838809660003
],
[
2.1496165,
0,
6.... | [
[
4.299233,
0,
2.6325209661193363e-16
],
[
-2.6325209661193363e-16,
4.299233,
2.6325209661193363e-16
],
[
0,
0,
9.621694
]
] | [
56,
56,
30,
30,
33,
33,
9,
9
] | [
1,
1,
1
] | -1.992333 | 0.2471 | 0 | 129 | 129 | [
"As",
"Ba",
"F",
"Zn"
] |
mp-1038829 | mp-1038829 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22654890
_cell_length_b 3.22654890
_cell_length_c 4.88635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997751
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22654890
_cell_length_b 3.22654890
_cell_length_c 4.88635200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
2.443176
],
[
8.546422833402296e-16,
1.8628486648851812,
4.886352
]
] | [
[
3.22654999682081,
0,
9.140072256097131e-16
],
[
-1.6132749984104042,
2.7942729973277705,
1.9756913913387067e-16
],
[
0,
0,
4.886352
]
] | [
12,
48
] | [
1,
1,
1
] | -0.057314 | 0 | 0.041617 | 187 | 187 | [
"Mg",
"Cd"
] |
mp-1102948 | mp-1102948 | GdNi4B | # generated using pymatgen
data_GdNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00552851
_cell_length_b 5.00552851
_cell_length_c 6.96987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000678
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00552851
_cell_length_b 5.00552851
_cell_length_c 6.96987900
_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
],
[
0,
0,
3.4849395
],
[
6.289218036346408e-16,
2.8899433314049796,
6.969879000000001
],
[
2.5027639985175565,
1.4449716657024894,
1.0474671934791523e-15
],
[
2.5027639985175556,
1.2811007522109826e-17,
2.039895396567
],
[
... | [
[
5.005527997035111,
0,
1.4179506785234202e-15
],
[
-2.5027639985175547,
4.334914997107469,
3.0650022339061603e-16
],
[
0,
0,
6.969879
]
] | [
64,
64,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.477704 | 0 | 0 | 191 | 191 | [
"B",
"Gd",
"Ni"
] |
mp-973333 | mp-973333 | HoLuZn2 | # generated using pymatgen
data_HoLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98409447
_cell_length_b 4.98409447
_cell_length_c 4.98409447
_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_HoLuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04857400
_cell_length_b 7.04857400
_cell_length_c 7.04857400
_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
],
[
2.8775682839210246,
2.0347480468878936,
4.984094469999999
],
[
1.4387841419605123,
1.0173740234439472,
2.492047234999999
],
[
4.316352425881537,
3.0521220703318406,
7.476141704999999
]
] | [
[
4.316352425881537,
0,
2.4920472349999994
],
[
1.4387841419605116,
4.069496093775787,
2.4920472349999994
],
[
0,
0,
4.98409447
]
] | [
67,
71,
30,
30
] | [
1,
1,
1
] | -0.355292 | 0 | 0.000535 | 225 | 225 | [
"Ho",
"Lu",
"Zn"
] |
mp-18726 | mp-18726 | CrNiO4 | # generated using pymatgen
data_CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02065489
_cell_length_b 6.29715600
_cell_length_c 5.02065482
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.18558184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52860232
_cell_length_b 8.38227040
_cell_length_c 6.29715600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5195460123689254,
2.9687470747968248,
1.5742890000000003
],
[
2.5244238465555,
1.6464117642368856,
4.722867000000001
],
[
0,
0,
0
],
[
3.324871656116293e-33,
2.964638123970392e-33,
3.148578
],
[
2.106161400599936,
3.6125940389539,
1.574... | [
[
5.02065489,
0,
3.0742644703310034e-16
],
[
-1.9766850310755748,
4.61515883903371,
3.0742644274683655e-16
],
[
0,
0,
6.297156
]
] | [
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.537096 | 1.9393 | 0 | 63 | 63 | [
"Cr",
"Ni",
"O"
] |
mp-7029 | mp-7029 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08437100
_cell_length_b 5.08437100
_cell_length_c 7.09779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08437100
_cell_length_b 5.08437100
_cell_length_c 7.09779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
1.0448382404999998,
1.0448382404999998,
1.2795578068550773e-16
],
[
1.4973472594999997,
3.5870237405000003,
5.323348500000001
],
[
3.5870237405000003,
1.4973472595,
1.7744495000000002
],
[
4.0395327595,
4.0395327595,
3.5488990000000005
],
[
3.021... | [
[
5.084371,
0,
3.1132793354138135e-16
],
[
-3.1132793354138135e-16,
5.084371,
3.1132793354138135e-16
],
[
0,
0,
7.097798
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.264272 | 5.5081 | 0.002908 | 96 | 96 | [
"O",
"Si"
] |
mp-867807 | mp-867807 | LiYTl2 | # generated using pymatgen
data_LiYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20876068
_cell_length_b 5.20876068
_cell_length_c 5.20876068
_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_LiYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36630000
_cell_length_b 7.36630000
_cell_length_c 7.36630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0072793807423404,
2.126467643045388,
5.208760680000001
],
[
0,
0,
0
],
[
1.5036396903711706,
1.063233821522693,
2.604380340000001
],
[
4.510919071113508,
3.1897014645680826,
7.8131410200000015
]
] | [
[
4.510919071113507,
0,
2.6043803400000005
],
[
1.5036396903711693,
4.252935286090778,
2.6043803400000005
],
[
0,
0,
5.20876068
]
] | [
3,
39,
81,
81
] | [
1,
1,
1
] | -0.325648 | 0 | 0 | 225 | 225 | [
"Li",
"Y",
"Tl"
] |
mp-1208359 | mp-1208359 | TbSiNi | # generated using pymatgen
data_TbSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19746500
_cell_length_b 6.94098400
_cell_length_c 7.18721100
_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_TbSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19746500
_cell_length_b 6.94098400
_cell_length_c 7.18721100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0493662499999998,
3.3835075885120003,
1.4067096857640002
],
[
3.14809875,
3.557476411488,
5.780501314236
],
[
3.14809875,
0.086984411488,
5.000315185764
],
[
1.0493662499999996,
6.853999588512,
2.186895814236
],
[
1.0493662499999996,
5.5775... | [
[
4.197465,
0,
2.5702060383915225e-16
],
[
-4.250126919266496e-16,
6.940984,
4.250126919266496e-16
],
[
0,
0,
7.187211
]
] | [
65,
65,
65,
65,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.765522 | 0 | 0 | 62 | 62 | [
"Ni",
"Si",
"Tb"
] |
mp-755947 | mp-755947 | Li3(CrS2)4 | # generated using pymatgen
data_Li3(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63488534
_cell_length_b 7.63488534
_cell_length_c 7.63488558
_cell_angle_alpha 54.31367687
_cell_angle_beta 54.31367687
_cell_angle_gamma 54.31367951
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96954790
_cell_length_b 6.96954790
_cell_length_c 19.46534064
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.298810821775011,
0.7945457605633823,
6.889667924389874
],
[
2.3224510967342833,
3.7036871291075486,
6.889667924389874
],
[
5.45171473943556,
3.7036871291075486,
8.494912328587612
],
[
8.474172165769739,
5.757029463256971,
6.385102287296142
],
[
... | [
[
6.201227939243941,
0,
3.1810954861038754
],
[
2.284697232889202,
5.765014007657577,
3.1810954861038754
],
[
0,
0,
7.63488558
]
] | [
3,
3,
3,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.148238 | 0 | 0.030497 | 160 | 160 | [
"Cr",
"Li",
"S"
] |
mp-1025024 | mp-1025024 | LuB2Rh3 | # generated using pymatgen
data_LuB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381469
_cell_length_b 5.40381469
_cell_length_c 3.11880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381469
_cell_length_b 5.40381469
_cell_length_c 3.11880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.559402,
0,
9.548583339419904e-17
],
[
1.5594020000000006,
1.5599467998207237,
2.7019075756059903
],
[
1.559402000000001,
3.1198935996414474,
4.612119797667511e-7
],
[
2.58597382116786e-32,
5.541736857522602e-17,
2.701907345
],
[
3.1188040000000... | [
[
3.118804,
0,
1.9097166678839808e-16
],
[
1.7917090469354657e-15,
4.6798403994621705,
-2.70190665318203
],
[
0,
0,
5.40381469
]
] | [
71,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.706154 | 0 | 0.024256 | 191 | 191 | [
"B",
"Lu",
"Rh"
] |
mp-625147 | mp-625147 | GdHO2 | # generated using pymatgen
data_GdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74545200
_cell_length_b 4.39100700
_cell_length_c 6.13235574
_cell_angle_alpha 70.71871731
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39100700
_cell_length_b 3.74545200
_cell_length_c 6.13235574
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.28128269
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8090889999999997,
1.390645690927695,
0.6672602953996244
],
[
0.9363630000000002,
2.7540647787798798,
4.015158343776542
],
[
2.8090889999999993,
4.052722765542884,
2.183781461649589
],
[
0.9363630000000004,
0.0919877041646901,
2.498637177526576
],
[... | [
[
3.745452,
0,
2.293427901580026e-16
],
[
-2.5379032050599517e-16,
4.144710469707574,
-1.4499371008238353
],
[
0,
0,
6.13235574
]
] | [
64,
64,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.937423 | 3.108 | 0 | 11 | 11 | [
"Gd",
"H",
"O"
] |
mp-1246770 | mp-1246770 | Mg(VS2)4 | # generated using pymatgen
data_Mg(VS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98482147
_cell_length_b 6.98526893
_cell_length_c 6.98412435
_cell_angle_alpha 59.98707375
_cell_angle_beta 60.02653605
_cell_angle_gamma 60.00951869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg(VS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87848689
_cell_length_b 9.87848689
_cell_length_c 9.87848689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4913989504784664,
3.704626748115933,
-1.7468168210207917
],
[
0.00011206427326749807,
4.795984955881341,
0.2078241474536505
],
[
1.5401669806810414,
2.615901962226395,
1.7469821263766894
],
[
0.00030760108826900274,
4.795540288022376,
3.288905487658800... | [
[
6.983331592707045,
0,
-0.0023688892051467033
],
[
-3.4917050230921673,
4.940753988498329,
-3.489260522390626
],
[
0,
0,
6.98482147
]
] | [
12,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.268159 | 0.2758 | 0.033331 | 216 | 216 | [
"Mg",
"S",
"V"
] |
mp-1030353 | mp-1030353 | Te3MoWS | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45138467
_cell_length_b 3.45138467
_cell_length_c 39.39430500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001291
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45138467
_cell_length_b 3.45138467
_cell_length_c 39.39430500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
26.440630235595002
],
[
1.7256919982577383,
0.996328998956794,
37.547224221465
],
[
1.7256919982577383,
0.996328998956794,
22.753165710375
],
[
1.7256919982577383,
0.996328998956794,
33.842662567875
],
[
1.7256919982577383,
0.9963289989... | [
[
3.4513839965154753,
0,
9.776975141489082e-16
],
[
-1.725691998257737,
2.9889869968703824,
2.1133635943708719e-16
],
[
0,
0,
39.394305
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.593628 | 0.314 | 0.070021 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1222481 | mp-1222481 | LiCe(MoO4)2 | # generated using pymatgen
data_LiCe(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85577697
_cell_length_b 6.85577697
_cell_length_c 6.85577697
_cell_angle_alpha 134.42346877
_cell_angle_beta 134.42346877
_cell_angle_gamma 66.42733083
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiCe(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31085200
_cell_length_b 5.31085200
_cell_length_c 11.47154800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.456174544437913,
1.2048576059183727,
1.3708532946483496
],
[
2.016048934958685,
2.4097152118367453,
4.798741779590685
],
[
0.575923325479458,
3.6145728177551186,
1.3708532945330205
],
[
0,
0,
0
],
[
1.2858765798686265,
3.8995071832635424,
... | [
[
4.8963001539171405,
0,
-2.057035190293986
],
[
-0.8642022839997694,
4.8194304236734915,
-2.0570351905246436
],
[
0,
0,
6.85577697
]
] | [
3,
58,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.467226 | 0 | 0.075824 | 82 | 82 | [
"Ce",
"Li",
"Mo",
"O"
] |
mp-1218261 | mp-1218261 | SrHoMn2O6 | # generated using pymatgen
data_SrHoMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44771800
_cell_length_b 5.57790900
_cell_length_c 7.66150200
_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_SrHoMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44771800
_cell_length_b 5.57790900
_cell_length_c 7.66150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7432419806439996,
1.5488179920299998,
3.8307510000000002
],
[
0.019382980643999754,
4.02909100797,
2.4789753557937267e-16
],
[
5.3560002197520005,
4.526908230402,
3.8307510000000002
],
[
2.632141219752,
1.051000769598,
2.255274024031346e-16
],
[
... | [
[
5.447718,
0,
3.3357652056787106e-16
],
[
-3.415484201392607e-16,
5.577909,
3.415484201392607e-16
],
[
0,
0,
7.661502
]
] | [
38,
38,
67,
67,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.752352 | 0 | 0.033252 | 31 | 31 | [
"Ho",
"Mn",
"O",
"Sr"
] |
mp-28056 | mp-28056 | P2Rh3 | # generated using pymatgen
data_P2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36588200
_cell_length_b 3.36588200
_cell_length_c 6.28566600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_P2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36588200
_cell_length_b 3.36588200
_cell_length_c 6.28566600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.682941,
0,
1.6068173709120002
],
[
-1.0305041544019229e-16,
1.682941,
4.678848629088001
],
[
0,
0,
0
],
[
1.682941,
0,
3.9709443528360002
],
[
-1.0305041544019229e-16,
1.682941,
2.314721647164
]
] | [
[
3.365882,
0,
2.0610083088038458e-16
],
[
-2.0610083088038458e-16,
3.365882,
2.0610083088038458e-16
],
[
0,
0,
6.285666
]
] | [
15,
15,
45,
45,
45
] | [
1,
1,
1
] | -0.667031 | 0 | 0.055781 | 115 | 115 | [
"P",
"Rh"
] |
mp-865841 | mp-865841 | YbPaPt2 | # generated using pymatgen
data_YbPaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92473993
_cell_length_b 4.92473993
_cell_length_c 4.92473993
_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_YbPaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96463400
_cell_length_b 6.96463400
_cell_length_c 6.96463400
_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
],
[
2.843299924274399,
2.0105166574016233,
4.924739929999999
],
[
4.264949886411598,
3.0157749861024357,
7.387109895
],
[
1.4216499621371992,
1.0052583287008119,
2.462369964999999
]
] | [
[
4.264949886411597,
0,
2.462369965
],
[
1.4216499621371992,
4.0210333148032475,
2.462369965
],
[
0,
0,
4.924739929999999
]
] | [
70,
91,
78,
78
] | [
1,
1,
1
] | -0.94725 | 0 | 0 | 225 | 225 | [
"Yb",
"Pa",
"Pt"
] |
mp-1215565 | mp-1215565 | Zn2GaCuTe4 | # generated using pymatgen
data_Zn2GaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49788656
_cell_length_b 7.49788656
_cell_length_c 7.49788656
_cell_angle_alpha 131.67462561
_cell_angle_beta 131.67462561
_cell_angle_gamma 70.74340836
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn2GaCuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13820400
_cell_length_b 6.13820400
_cell_length_c 12.22776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.918508550264433,
1.3714511451963074,
1.2363987067356574
],
[
0.554692084672731,
4.114353435588922,
1.236398706653115
],
[
2.236600317468582,
2.742902290392615,
-2.512544573305615
],
[
0,
0,
0
],
[
1.065343650952553,
4.8173263777890645,
... | [
[
5.600416783060283,
0,
-2.5125445732230713
],
[
-1.1272161481231198,
5.485804580785229,
-2.512544573388158
],
[
0,
0,
7.497886560000001
]
] | [
30,
30,
31,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.585825 | 1.1792 | 0.003987 | 121 | 121 | [
"Cu",
"Ga",
"Te",
"Zn"
] |
mp-861969 | mp-861969 | LiTmTl2 | # generated using pymatgen
data_LiTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16451560
_cell_length_b 5.16451560
_cell_length_c 5.16451560
_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_LiTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30372800
_cell_length_b 7.30372800
_cell_length_c 7.30372800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9817344718940215,
2.1084046647739516,
5.1645156
],
[
0,
0,
0
],
[
1.4908672359470123,
1.054202332386975,
2.5822578
],
[
4.472601707841032,
3.1626069971609274,
7.7467734
]
] | [
[
4.472601707841032,
0,
2.5822578000000003
],
[
1.4908672359470108,
4.216809329547903,
2.5822578000000003
],
[
0,
0,
5.1645156
]
] | [
3,
69,
81,
81
] | [
1,
1,
1
] | -0.29778 | 0 | 0 | 225 | 225 | [
"Li",
"Tl",
"Tm"
] |
mp-8678 | mp-8678 | NaAlPO4F | # generated using pymatgen
data_NaAlPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27894023
_cell_length_b 5.27894023
_cell_length_c 6.99412691
_cell_angle_alpha 74.49398091
_cell_angle_beta 74.49398091
_cell_angle_gamma 103.87802991
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaAlPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50893201
_cell_length_b 8.31280001
_cell_length_c 6.99412691
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.69884839
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8319836279273316,
1.5908878679731273,
0.33726192201642463
],
[
0.5492649453206908,
3.201462712129315,
3.834325377016425
],
[
0,
0,
0
],
[
0,
0,
3.4970634549999997
],
[
0.4474883714312329,
3.27327129322157,
0.33726192201642485
],
[
... | [
[
5.086799336325623,
0,
-1.411269805483575
],
[
-1.7055507630776017,
4.792350580102442,
-1.411269805483575
],
[
0,
0,
6.99412691
]
] | [
11,
11,
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.086254 | 5.4357 | 0.002355 | 15 | 15 | [
"Al",
"F",
"Na",
"O",
"P"
] |
mp-753006 | mp-753006 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07522800
_cell_length_b 4.81254200
_cell_length_c 14.26241745
_cell_angle_alpha 86.03401168
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81254200
_cell_length_b 3.07522800
_cell_length_c 14.26241745
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.96598832
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
-2.666399669299489e-16,
4.354561121061093,
11.6108238542406
],
[
-2.7337557998110007e-17,
0.44645620299899563,
2.3187375370209433
],
[
0,
0,
7.131208725
],
[
1.5376139999999998,
2.4005086620300444,
14.095989420630772
],
[
1.5376139999999998,
... | [
[
3.075228,
0,
1.8830340634241584e-16
],
[
-2.9397752492805894e-16,
4.801017324060089,
-0.33285605873845503
],
[
0,
0,
14.26241745
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.334132 | 0 | 0.052945 | 10 | 10 | [
"F",
"Mn",
"O"
] |
mp-20901 | mp-20901 | NiSe2 | # generated using pymatgen
data_NiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93587000
_cell_length_b 5.93587000
_cell_length_c 5.93587000
_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_NiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93587000
_cell_length_b 5.93587000
_cell_length_c 5.93587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.967935,
0,
2.967935
],
[
2.967935,
2.967935,
3.6346720978274e-16
],
[
-1.8173360489137e-16,
2.967935,
2.967935
],
[
2.23712255734,
2.23712255734,
2.23712255734
],
[
0.7308124426599999,
3.6987474426599998,
5.... | [
[
5.93587,
0,
3.6346720978274e-16
],
[
-3.6346720978274e-16,
5.93587,
3.6346720978274e-16
],
[
0,
0,
5.93587
]
] | [
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.5409 | 0 | 0.014079 | 205 | 205 | [
"Ni",
"Se"
] |
mp-21412 | mp-21412 | Ce3Tl | # generated using pymatgen
data_Ce3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84117500
_cell_length_b 4.84117500
_cell_length_c 4.84117500
_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_Ce3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84117500
_cell_length_b 4.84117500
_cell_length_c 4.84117500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.4821823669655468e-16,
2.4205875,
2.4205875
],
[
2.4205875,
2.4205875,
2.9643647339310935e-16
],
[
2.4205875,
0,
2.4205875
],
[
0,
0,
0
]
] | [
[
4.841175,
0,
2.9643647339310935e-16
],
[
-2.9643647339310935e-16,
4.841175,
2.9643647339310935e-16
],
[
0,
0,
4.841175
]
] | [
58,
58,
58,
81
] | [
1,
1,
1
] | -0.134793 | 0 | 0 | 221 | 221 | [
"Ce",
"Tl"
] |
mp-1094593 | mp-1094593 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36476407
_cell_length_b 5.36476407
_cell_length_c 5.11462900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.25626690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50553400
_cell_length_b 9.20933600
_cell_length_c 5.11462900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.2786572499999997,
3.1447921075476164,
1.8800226066796226
],
[
3.8359717499999997,
1.5807011081003095,
0.9449762388107612
],
[
1.27865725,
1.5751644052159757,
-0.8357515847484719
],
[
1.27865725,
0.009545496295608812,
1.7831243642464905
],
[
3.8... | [
[
5.114629,
0,
3.131807016838114e-16
],
[
-2.8935300704678833e-16,
4.725493215647926,
-2.5397652245096163
],
[
0,
0,
5.36476407
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.031369 | 0 | 0.025994 | 63 | 63 | [
"Li",
"Mg"
] |
mp-753424 | mp-753424 | Li3Ti2(NiO4)2 | # generated using pymatgen
data_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93529017
_cell_length_b 5.88686880
_cell_length_c 5.88689099
_cell_angle_alpha 120.04646875
_cell_angle_beta 60.14811431
_cell_angle_gamma 119.85205928
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19876146
_cell_length_b 5.88274461
_cell_length_c 5.93529017
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.07374526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
5.967441809926374,
2.4082764249373487,
7.339830980928565
],
[
3.4141866262236116,
2.408300507894262,
2.917276340139326
],
[
5.967450419239618,
2.4083005078942614,
10.302042175636007
],
[
2.5532825562934223,
0.000009633182764196607,
4.4225482534360685
]... | [
[
5.106517372997266,
0,
2.920644537987299
],
[
1.7218626487594055,
4.8165913826057585,
2.9139081557641173
],
[
0,
0,
5.9244406458584935
]
] | [
3,
3,
3,
22,
22,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.408987 | 0.56 | 0.064921 | 12 | 12 | [
"Li",
"Ni",
"O",
"Ti"
] |
mp-891 | mp-891 | TaNi3 | # generated using pymatgen
data_TaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630100
_cell_length_b 4.54252900
_cell_length_c 5.10837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630100
_cell_length_b 4.54252900
_cell_length_c 5.10837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-9.706950977341638e-17,
1.585265398007,
9.706950977341638e-17
],
[
2.1231505,
2.9572636019929996,
2.5541850000000004
],
[
2.1231505,
3.091368143131,
3.1929717827022894e-16
],
[
-8.885797492062756e-17,
1.451160856869,
2.554185
],
[
-2.339714444704... | [
[
4.246301,
0,
2.6001094639331023e-16
],
[
-2.781496799942014e-16,
4.542529,
2.781496799942014e-16
],
[
0,
0,
5.10837
]
] | [
73,
73,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.357602 | 0 | 0.003175 | 59 | 59 | [
"Ta",
"Ni"
] |
mp-1178150 | mp-1178150 | KCu2H2(SO5)2 | # generated using pymatgen
data_KCu2H2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63226123
_cell_length_b 5.63226123
_cell_length_c 8.03047670
_cell_angle_alpha 65.77302314
_cell_angle_beta 65.77302314
_cell_angle_gamma 68.38877286
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_KCu2H2(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31728800
_cell_length_b 6.33068800
_cell_length_c 8.03047670
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.74314589
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.2314648332551394,
2.4927943341888072,
3.396238828691656
],
[
2.682840226753911,
1.3439529391253946e-18,
-0.856130806857984
],
[
-1.2314648332551394,
2.4927943341888072,
-0.4472833695012071
],
[
1.9676067631642553,
1.518824688700561,
5.095735292146199
... | [
[
5.365680453507822,
0,
-1.7122616137159683
],
[
-2.462929666510279,
4.9855886683776145,
-0.8945667390024143
],
[
0,
0,
7.687044396385727
]
] | [
19,
29,
29,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.633719 | 0.0139 | 0.006083 | 12 | 12 | [
"Cu",
"H",
"K",
"O",
"S"
] |
mp-1303453 | mp-1303453 | KLi2FeO3 | # generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49907231
_cell_length_b 5.49909008
_cell_length_c 6.12543500
_cell_angle_alpha 89.99993336
_cell_angle_beta 89.99995880
_cell_angle_gamma 106.83632181
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KLi2FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55457900
_cell_length_b 8.83159499
_cell_length_c 6.12543500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.637105873856127,
3.553227206621356,
4.594083237249456
],
[
1.2692994704903762,
1.7102976783681512,
1.53136823862704
],
[
3.852450839195549,
1.222245735337019,
3.0627403977102587
],
[
3.8524563382678587,
1.222245735337019,
6.125421145104213
],
[
... | [
[
5.499072309998578,
0,
0.00000395424900411624
],
[
-1.5927488473474787,
5.2633775104192155,
0.000006395922458039694
],
[
0,
0,
6.125435
]
] | [
19,
19,
3,
3,
3,
3,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.851045 | 3.133 | 0.056983 | 63 | 63 | [
"Fe",
"K",
"Li",
"O"
] |
mp-15123 | mp-15123 | Th(AlC)4 | # generated using pymatgen
data_Th(AlC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06658666
_cell_length_b 6.06658666
_cell_length_c 6.06658666
_cell_angle_alpha 94.35245644
_cell_angle_beta 94.35245644
_cell_angle_gamma 148.01823313
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th(AlC)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24747199
_cell_length_b 8.24747199
_cell_length_c 3.34250000
_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
],
[
1.8949408414508517,
2.6969826234008893,
5.520758541262626
],
[
2.9248048140511362,
3.134860751350741,
1.927038038585277
],
[
0.8636068462986878,
1.0467284081172965,
3.0530281082586
],
[
3.9561388092033005,
4.785114966634334,
... | [
[
3.213163769926948,
0,
0.9208066131150966
],
[
1.6065818855750398,
5.831843374751631,
0.46040330673280633
],
[
0,
0,
6.06658666
]
] | [
90,
13,
13,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.200223 | 0 | 0 | 87 | 87 | [
"Al",
"C",
"Th"
] |
mp-971758 | mp-971758 | ZnNi3 | # generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56905400
_cell_length_b 3.56905400
_cell_length_c 3.56905400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56905400
_cell_length_b 3.56905400
_cell_length_c 3.56905400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
-1.0927076392710144e-16,
1.784527,
1.784527
],
[
1.784527,
0,
1.784527
],
[
1.784527,
1.784527,
2.1854152785420288e-16
]
] | [
[
3.569054,
0,
2.1854152785420288e-16
],
[
-2.1854152785420288e-16,
3.569054,
2.1854152785420288e-16
],
[
0,
0,
3.569054
]
] | [
30,
28,
28,
28
] | [
1,
1,
1
] | -0.113473 | 0 | 0.014012 | 221 | 221 | [
"Ni",
"Zn"
] |
mp-1102993 | mp-1102993 | EuAs | # generated using pymatgen
data_EuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96827202
_cell_length_b 7.96827202
_cell_length_c 6.25362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000017
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_EuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96827202
_cell_length_b 7.96827202
_cell_length_c 6.25362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
6.253625000000001,
2.1710926069304928,
1.2534809096359405
],
[
6.253625,
7.361632393376784e-17,
5.46131021361164
],
[
6.253625000000002,
4.7296333748330825,
5.237616927227285
],
[
3.126812500000002,
4.463596586784133,
2.577058708592058
],
[
3.126... | [
[
6.253625,
0,
3.8292409196589336e-16
],
[
2.6419903493651966e-15,
6.900725981763575,
-3.984135989525133
],
[
0,
0,
7.96827202
]
] | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.146362 | 0 | 0.001055 | 189 | 189 | [
"As",
"Eu"
] |
mp-2510 | mp-2510 | ZrHg | # generated using pymatgen
data_ZrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16885900
_cell_length_b 3.16885900
_cell_length_c 4.31316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16885900
_cell_length_b 3.16885900
_cell_length_c 4.31316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
1.5844295,
1.5844295,
2.1565815
],
[
0,
0,
0
]
] | [
[
3.168859,
0,
1.940366515649641e-16
],
[
-1.940366515649641e-16,
3.168859,
1.940366515649641e-16
],
[
0,
0,
4.313163
]
] | [
40,
80
] | [
1,
1,
1
] | -0.1697 | 0 | 0 | 123 | 123 | [
"Zr",
"Hg"
] |
mp-1188750 | mp-1188750 | Nd2Ir7 | # generated using pymatgen
data_Nd2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.54660769
_cell_length_b 13.54660769
_cell_length_c 13.54660758
_cell_angle_alpha 22.89072314
_cell_angle_beta 22.89072314
_cell_angle_gamma 22.89072328
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37619797
_cell_length_b 5.37619797
_cell_length_c 39.55862354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.401722517474937,
4.390184899116341,
4.080776365636344
],
[
0.39421728815109136,
0.23382216522241808,
11.599465129703406
],
[
6.642179694092405,
3.9396771388519447,
7.832357330445338
],
[
1.153760111533624,
0.6843299254868147,
7.847884164894405
],
[... | [
[
5.269288939654769,
0,
1.0668169576698707
],
[
2.5266508659712597,
4.62400706433876,
1.0668169576698707
],
[
0,
0,
13.54660758
]
] | [
60,
60,
60,
60,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.453887 | 0 | 0.02123 | 166 | 166 | [
"Ir",
"Nd"
] |
mp-2052 | mp-2052 | ScAs | # generated using pymatgen
data_ScAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88169803
_cell_length_b 3.88169803
_cell_length_c 3.88169803
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48955000
_cell_length_b 5.48955000
_cell_length_c 5.48955000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
0,
0,
0
],
[
2.2410994025333393,
1.5846965848444452,
3.88169803
]
] | [
[
3.36164910380001,
0,
1.9408490150000004
],
[
1.1205497012666699,
3.169393169688889,
1.9408490150000002
],
[
0,
0,
3.88169803
]
] | [
21,
33
] | [
1,
1,
1
] | -1.37369 | 0 | 0 | 225 | 225 | [
"Sc",
"As"
] |
mp-1113281 | mp-1113281 | Cs2AlInBr6 | # generated using pymatgen
data_Cs2AlInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08785342
_cell_length_b 8.08785342
_cell_length_c 8.08785342
_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_Cs2AlInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43795200
_cell_length_b 11.43795200
_cell_length_c 11.43795200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.334762174601617,
1.6509261661186543,
4.043926709999999
],
[
7.0042865238048515,
4.952778498355961,
12.131780130000001
],
[
0,
0,
0
],
[
4.669524349203236,
3.3018523322373072,
8.087853420000002
],
[
3.373432492740986,
5.13480301372754,
5... | [
[
7.004286523804852,
0,
4.043926710000001
],
[
2.3347621746016154,
6.6037046644746145,
4.043926710000002
],
[
0,
0,
8.087853419999998
]
] | [
55,
55,
13,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.636064 | 2.2444 | 0.051422 | 225 | 225 | [
"Al",
"Br",
"Cs",
"In"
] |
mp-1225636 | mp-1225636 | DyThRe4 | # generated using pymatgen
data_DyThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42235460
_cell_length_b 5.42235460
_cell_length_c 9.17147700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyThRe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42235460
_cell_length_b 5.42235460
_cell_length_c 9.17147700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.711177002079535,
1.5652990013106187,
5.155635737826001
],
[
5.394812743139107e-16,
3.130598002621238,
4.015841262174
],
[
5.394812743139107e-16,
3.130598002621238,
0.5575524297840013
],
[
2.711177002079535,
1.5652990013106187,
8.613924570216001
],
... | [
[
5.42235400415907,
0,
1.5360278763690243e-15
],
[
-2.711177002079534,
4.695897003931856,
3.320234602365963e-16
],
[
0,
0,
9.171477
]
] | [
66,
66,
90,
90,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.150405 | 0 | 0.009063 | 164 | 164 | [
"Dy",
"Re",
"Th"
] |
mp-545369 | mp-545369 | CuBiTeO | # generated using pymatgen
data_CuBiTeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06110800
_cell_length_b 4.06110800
_cell_length_c 9.62391000
_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_CuBiTeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06110800
_cell_length_b 4.06110800
_cell_length_c 9.62391000
_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,
4.811955
],
[
2.030554,
2.030554,
4.811955
],
[
-1.2433557282979274e-16,
2.030554,
8.39913271776
],
[
2.030554,
0,
1.22477728224
],
[
-1.2433557282979274e-16,
2.030554,
3.07544555133
],
[
2.030554,
0,
6.54846444867
... | [
[
4.061108,
0,
2.486711456595855e-16
],
[
-2.486711456595855e-16,
4.061108,
2.486711456595855e-16
],
[
0,
0,
9.62391
]
] | [
29,
29,
83,
83,
52,
52,
8,
8
] | [
1,
1,
1
] | -0.839049 | 0 | 0.021315 | 129 | 129 | [
"Bi",
"Cu",
"O",
"Te"
] |
mp-1186771 | mp-1186771 | SrYb3 | # generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20906080
_cell_length_b 6.20906080
_cell_length_c 6.20906080
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78093799
_cell_length_b 8.78093799
_cell_length_c 8.78093799
_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
],
[
5.37720438644213,
3.8022576854792782,
9.313591199999998
],
[
1.792401462147377,
1.2674192284930936,
3.1045304000000002
],
[
3.584802924294752,
2.5348384569861864,
6.209060799999998
]
] | [
[
5.377204386442129,
0,
3.1045303999999985
],
[
1.7924014621473776,
5.06967691397237,
3.1045303999999985
],
[
0,
0,
6.209060799999999
]
] | [
38,
70,
70,
70
] | [
1,
1,
1
] | 0.042333 | 0 | 0.042333 | 225 | 225 | [
"Sr",
"Yb"
] |
mp-22587 | mp-22587 | Cd(InSe2)2 | # generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18582590
_cell_length_b 8.18582590
_cell_length_c 8.18582590
_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_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57650601
_cell_length_b 11.57650601
_cell_length_c 11.57650601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.72608878690441,
3.3418494297098125,
8.185825899999998
],
[
2.363044393452205,
1.6709247148549067,
4.092912949999999
],
[
8.270655377082717,
5.848236501992173,
10.232282374999997
],
[
4.72608878690441,
5.848236501992173,
12.278738849999998
],
[
... | [
[
7.089133180356616,
0,
4.092912949999999
],
[
2.363044393452204,
6.683698859419627,
4.092912949999999
],
[
0,
0,
8.1858259
]
] | [
48,
48,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.801067 | 0.0687 | 0.040702 | 227 | 227 | [
"Cd",
"In",
"Se"
] |
mp-1187290 | mp-1187290 | SrEu3 | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04411753
_cell_length_b 8.04411753
_cell_length_c 6.55687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04411753
_cell_length_b 8.04411753
_cell_length_c 6.55687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6392185000000017,
4.644273601045789,
-3.112621973483714e-7
],
[
4.9176555,
2.3221368005228955,
4.0220586093689015
],
[
4.917655500000002,
5.820150267684171,
-2.0366703971970814
],
[
4.9176555,
2.2925272341794276,
0.000003868412117965279
],
[
4.... | [
[
6.556874,
0,
4.014927378256251e-16
],
[
2.667138080732498e-15,
6.966410401568683,
-4.022059231893296
],
[
0,
0,
8.04411753
]
] | [
38,
38,
63,
63,
63,
63,
63,
63
] | [
1,
1,
1
] | 0.053274 | 0 | 0.053274 | 194 | 194 | [
"Eu",
"Sr"
] |
mp-1147551 | mp-1147551 | KCuTeO6 | # generated using pymatgen
data_KCuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10784876
_cell_length_b 5.10784876
_cell_length_c 6.19551200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10784876
_cell_length_b 5.10784876
_cell_length_c 6.19551200
_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
],
[
2.5539240016949667,
1.4745090010877782,
3.097756000000001
],
[
-7.071324268133778e-16,
2.9490180021755568,
3.097756000000001
],
[
1.6050212006372055,
2.744024388299328,
2.0060138529200016
],
[
4.127807760903508,
1.661525401222744... | [
[
5.107848003389933,
0,
1.4469355773239618e-15
],
[
-2.5539240016949685,
4.4235270032633345,
3.1276553172313887e-16
],
[
0,
0,
6.195512
]
] | [
19,
29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.240359 | 0.8069 | 0 | 149 | 149 | [
"Cu",
"K",
"O",
"Te"
] |
mp-10155 | mp-10155 | P2Ir | # generated using pymatgen
data_P2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83771600
_cell_length_b 5.79539100
_cell_length_c 5.90072822
_cell_angle_alpha 68.69319216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | # generated using pymatgen
data_P2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79539100
_cell_length_b 5.83771600
_cell_length_c 5.90072822
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.30680784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
4.546715472660276,
0.6942795638799999,
-1.0115935693868174
],
[
0.8525493081556089,
3.61313756388,
1.8561332162555269
],
[
0.8525493081556088,
5.14343643612,
4.806497326255527
],
[
4.546715472660276,
2.2245784361200003,
1.938770540613183
],
[
3.5... | [
[
5.399264780815885,
0,
-2.1058244631312917
],
[
-3.574570106865645e-16,
5.837716,
3.574570106865645e-16
],
[
0,
0,
5.90072822
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.722433 | 0.7785 | 0 | 14 | 14 | [
"P",
"Ir"
] |
mp-10302 | mp-10302 | Ba2ScIrO6 | # generated using pymatgen
data_Ba2ScIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82343305
_cell_length_b 5.82343305
_cell_length_c 5.82343305
_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_Ba2ScIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23557800
_cell_length_b 8.23557800
_cell_length_c 8.23557800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.043240958537895,
3.5661098809398903,
8.735149575000001
],
[
1.6810803195126323,
1.1887032936466304,
2.9117165250000014
],
[
0,
0,
0
],
[
3.362160639025263,
2.377406587293261,
5.82343305
],
[
4.995027574974274,
3.5320178704781062,
5.8234... | [
[
5.043240958537896,
0,
2.911716525000001
],
[
1.681080319512632,
4.75481317458652,
2.9117165250000006
],
[
0,
0,
5.82343305
]
] | [
56,
56,
21,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.780372 | 0 | 0 | 225 | 225 | [
"Ba",
"Ir",
"O",
"Sc"
] |
mp-1219006 | mp-1219006 | Sn7Pd5 | # generated using pymatgen
data_Sn7Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00020308
_cell_length_b 7.00020308
_cell_length_c 9.73039332
_cell_angle_alpha 69.66172789
_cell_angle_beta 69.66172789
_cell_angle_gamma 36.49444562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn7Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29638600
_cell_length_b 4.38377600
_cell_length_c 9.73039332
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.46697373
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.164160616776816,
3.134766791166503,
2.4707057052308965
],
[
-0.027727383199702103,
3.0522322243001776,
4.826682612839438
],
[
2.196596175400469,
3.370899795590805,
7.269043907278288
],
[
0.004708175423950058,
2.816099219875877,
0.02834441079204508
],... | [
[
4.383775999953036,
0,
2.6842886232607364e-16
],
[
-2.191887999976516,
6.1869990154666805,
-2.433005001929666
],
[
0,
0,
9.73039332
]
] | [
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.420217 | 0 | 0.040059 | 5 | 5 | [
"Pd",
"Sn"
] |
mp-865467 | mp-865467 | Pm2SnAu | # generated using pymatgen
data_Pm2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35793476
_cell_length_b 5.35793476
_cell_length_c 5.35793476
_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_Pm2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57726400
_cell_length_b 7.57726400
_cell_length_c 7.57726400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.640107613979679,
3.281051559280362,
8.03690214
],
[
1.5467025379932264,
1.093683853093455,
2.6789673800000005
],
[
0,
0,
0
],
[
3.0934050759864533,
2.187367706186908,
5.357934760000001
]
] | [
[
4.640107613979679,
0,
2.6789673800000005
],
[
1.5467025379932255,
4.374735412373816,
2.6789673800000005
],
[
0,
0,
5.35793476
]
] | [
61,
61,
50,
79
] | [
1,
1,
1
] | -0.718684 | 0 | 0 | 225 | 225 | [
"Pm",
"Sn",
"Au"
] |
mp-1188002 | mp-1188002 | Zr2TcOs | # generated using pymatgen
data_Zr2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65457847
_cell_length_b 4.65457847
_cell_length_c 4.65457847
_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_Zr2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58256800
_cell_length_b 6.58256800
_cell_length_c 6.58256800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.030983198928105,
2.850335554811104,
6.981867705
],
[
1.343661066309368,
0.950111851603701,
2.327289235
],
[
0,
0,
0
],
[
2.687322132618737,
1.900223703207402,
4.65457847
]
] | [
[
4.030983198928104,
0,
2.3272892350000003
],
[
1.3436610663093682,
3.800447406414806,
2.3272892350000003
],
[
0,
0,
4.65457847
]
] | [
40,
40,
43,
76
] | [
1,
1,
1
] | -0.484239 | 0 | 0 | 225 | 225 | [
"Os",
"Tc",
"Zr"
] |
mp-1029316 | mp-1029316 | Na2ZrN2 | # generated using pymatgen
data_Na2ZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35728603
_cell_length_b 3.35728603
_cell_length_c 8.88552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2ZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35728603
_cell_length_b 3.35728603
_cell_length_c 8.88552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.780006439741762e-17,
1.9383299992219583,
6.279681320640001
],
[
1.678642999268939,
0.969164999610979,
2.6058386793600006
],
[
0,
0,
0
],
[
9.780006439741762e-17,
1.9383299992219583,
1.1673263044800004
],
[
1.678642999268939,
0.9691649996109... | [
[
3.3572859985378773,
0,
9.510417207622641e-16
],
[
-1.6786429992689385,
2.907494998832937,
2.055744795230812e-16
],
[
0,
0,
8.88552
]
] | [
11,
11,
40,
7,
7
] | [
1,
1,
1
] | -0.801296 | 0 | 0.048889 | 164 | 164 | [
"Na",
"Zr",
"N"
] |
mp-1227328 | mp-1227328 | Ca(BC3)2 | # generated using pymatgen
data_Ca(BC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35438031
_cell_length_b 5.20992368
_cell_length_c 5.15605818
_cell_angle_alpha 75.61195373
_cell_angle_beta 52.57776616
_cell_angle_gamma 51.81028011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca(BC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16722200
_cell_length_b 8.92409999
_cell_length_c 9.04837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0017355119114678816,
0.003451642565247557,
0.0067652319083963686
],
[
-1.2659892627004339,
2.3125002968063013,
2.6219909524281593
],
[
2.6112488458947265,
0.36299573867367557,
2.6219909512192032
],
[
-1.3239632199715279,
2.333310374107347,
0.0039818794... | [
[
4.9943385442476345,
0,
-1.2812175788061086
],
[
-2.9786452672814514,
4.008876382401341,
-1.2812175763200626
],
[
0,
0,
5.209923680000001
]
] | [
20,
5,
5,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.155683 | 0.7707 | 0.028715 | 42 | 42 | [
"B",
"C",
"Ca"
] |
mp-554960 | mp-554960 | KMoPClO5 | # generated using pymatgen
data_KMoPClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55381400
_cell_length_b 6.55381400
_cell_length_c 7.43011900
_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_KMoPClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55381400
_cell_length_b 6.55381400
_cell_length_c 7.43011900
_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,
3.7150595
],
[
3.276907,
3.276907,
3.7150595000000006
],
[
3.276907,
0,
0.7078897274870002
],
[
-2.006526834326778e-16,
3.276907,
6.722229272513
],
[
3.276907,
3.276907,
4.013053668653556e-16
],
[
0,
0,
0
],
[
... | [
[
6.553814,
0,
4.013053668653556e-16
],
[
-4.013053668653556e-16,
6.553814,
4.013053668653556e-16
],
[
0,
0,
7.430119
]
] | [
19,
19,
42,
42,
15,
15,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.35426 | 2.0469 | 0 | 129 | 129 | [
"Cl",
"K",
"Mo",
"O",
"P"
] |
mp-1211344 | mp-1211344 | KSc(SO4)2 | # generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04120337
_cell_length_b 5.04120337
_cell_length_c 8.66155400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999171
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KSc(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04120337
_cell_length_b 5.04120337
_cell_length_c 8.66155400
_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,
4.330777
],
[
0,
0,
0
],
[
4.795717896251944e-16,
2.9105400011423748,
1.8443046932200013
],
[
2.520602000839718,
1.4552700005711872,
6.817249306780001
],
[
-0.41161430673712585,
1.5734728510975815,
1.3232429276880004
],
[
1.... | [
[
5.041204001679435,
0,
1.4280568681246744e-15
],
[
-2.5206020008397174,
4.3658100017135615,
3.086846785460675e-16
],
[
0,
0,
8.661554
]
] | [
19,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.570572 | 4.4071 | 0.02427 | 150 | 150 | [
"K",
"O",
"S",
"Sc"
] |
mp-39033 | mp-39033 | Sr(NdSe2)2 | # generated using pymatgen
data_Sr(NdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85567347
_cell_length_b 7.85567347
_cell_length_c 7.85567347
_cell_angle_alpha 109.45450113
_cell_angle_beta 109.45450113
_cell_angle_gamma 109.50466482
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(NdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07282200
_cell_length_b 9.07282200
_cell_length_c 9.06720600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9276153690793499,
4.8101006115190925,
-1.311440287657137
],
[
-1.850644348071097,
3.2067337410127283,
2.6163964473702217
],
[
5.560593302898076,
1.6114093587288243,
3.9220771975518445
],
[
-2.7800403907038267,
6.405424993802996,
0.0025174734487730666
... | [
[
7.407163782371991,
0,
-2.6163964474249375
],
[
-3.701288696142194,
6.413467482025457,
-2.6228805752595563
],
[
0,
0,
7.85567347
]
] | [
38,
38,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.205887 | 1.8986 | 0 | 122 | 122 | [
"Nd",
"Se",
"Sr"
] |
mp-1186416 | mp-1186416 | PaGa3 | # generated using pymatgen
data_PaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27631095
_cell_length_b 6.27631095
_cell_length_c 4.55765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27631095
_cell_length_b 6.27631095
_cell_length_c 4.55765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1394130000000013,
3.6236294506289903,
6.337075646775415e-7
],
[
3.4182390000000007,
1.8118147253144952,
3.1381557918537832
],
[
3.4182390000000016,
4.622165841117941,
-1.7295088515148196
],
[
3.4182390000000002,
1.6265621050952634,
0.000003422611909226... | [
[
4.557652,
0,
2.7907569667137664e-16
],
[
2.0809971436782014e-15,
5.435444175943485,
-3.1381545244386526
],
[
0,
0,
6.27631095
]
] | [
91,
91,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.361427 | 0 | 0.016999 | 194 | 194 | [
"Ga",
"Pa"
] |
mp-768289 | mp-768289 | Li2FeBO4 | # generated using pymatgen
data_Li2FeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11862700
_cell_length_b 4.81881300
_cell_length_c 7.83387491
_cell_angle_alpha 52.28323310
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2FeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81881300
_cell_length_b 5.11862700
_cell_length_c 7.83387491
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.71676690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.43745883113859,
1.778697289365,
4.667233034501677
],
[
0.01256735049524792,
0.9541376659349999,
3.125027128347835
],
[
0.02807415030111854,
3.339929710635,
1.5584790981556402
],
[
2.421952031332719,
4.164489334065,
0.03678094545897926
],
[
0.00... | [
[
4.818769361674943,
0,
0.02050775345718039
],
[
-3.1342550857896097e-16,
5.118627,
3.1342550857896097e-16
],
[
0,
0,
6.197000119234893
]
] | [
3,
3,
3,
3,
26,
26,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.310312 | 2.635 | 0.038786 | 7 | 7 | [
"B",
"Fe",
"Li",
"O"
] |
mp-865845 | mp-865845 | Yb2CuIr | # generated using pymatgen
data_Yb2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77997820
_cell_length_b 4.77997820
_cell_length_c 4.77997820
_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_Yb2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75991000
_cell_length_b 6.75991000
_cell_length_c 6.75991000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.139582550735815,
2.927126892906799,
7.1699673
],
[
1.3798608502452716,
0.9757089643022663,
2.3899891000000006
],
[
2.759721700490543,
1.9514179286045334,
4.7799782
],
[
0,
0,
0
]
] | [
[
4.139582550735815,
0,
2.3899890999999998
],
[
1.3798608502452712,
3.902835857209065,
2.3899891
],
[
0,
0,
4.7799781999999995
]
] | [
70,
70,
29,
77
] | [
1,
1,
1
] | -0.424093 | 0 | 0 | 225 | 225 | [
"Yb",
"Cu",
"Ir"
] |
mp-1215615 | mp-1215615 | ZnCd(GaS2)4 | # generated using pymatgen
data_ZnCd(GaS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51050700
_cell_length_b 5.51050700
_cell_length_c 10.41210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnCd(GaS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51050700
_cell_length_b 5.51050700
_cell_length_c 10.41210000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7552535,
2.7552535,
5.20605
],
[
0,
0,
0
],
[
2.7552535,
2.7552535,
3.374212379614542e-16
],
[
0,
0,
5.20605
],
[
-1.687106189807271e-16,
2.7552535,
2.6403419664
],
[
2.7552535,
0,
7.7717580336
],
[
1.34310342364... | [
[
5.510507,
0,
3.374212379614542e-16
],
[
-3.374212379614542e-16,
5.510507,
3.374212379614542e-16
],
[
0,
0,
10.4121
]
] | [
30,
48,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.989052 | 2.1691 | 0.006803 | 81 | 81 | [
"Cd",
"Ga",
"S",
"Zn"
] |
mp-1027473 | mp-1027473 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25704910
_cell_length_b 3.25704910
_cell_length_c 36.86000100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998168
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25704910
_cell_length_b 3.25704910
_cell_length_c 36.86000100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6285250009493428,
0.9402290005391568,
33.398883766101
],
[
1.6285250009493428,
0.9402290005391568,
19.547374570314
],
[
7.591742051226283e-16,
1.8804580010783132,
26.472631558194
],
[
7.591742051226283e-16,
1.8804580010783132,
12.622486182443998
],
... | [
[
3.257050001898685,
0,
9.226471738670713e-16
],
[
-1.6285250009493422,
2.8206870016174705,
1.994367377490384e-16
],
[
0,
0,
36.860001
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.051869 | 0.5505 | 0.076004 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-764607 | mp-764607 | LiV(TeO4)3 | # generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42188300
_cell_length_b 4.92522800
_cell_length_c 5.20085385
_cell_angle_alpha 87.41878348
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92522800
_cell_length_b 8.42188300
_cell_length_c 5.20085385
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.58121652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.345502500242204,
2.5977884996453104,
1.6251623406269988
],
[
-3.529971493829087e-33,
7.830246704815608e-32,
0.8191965594099997
],
[
2.228391000484408,
5.195576999290622,
3.4752142230030003
],
[
2.345502500242204,
2.597788499645311,
5.074352945159999
... | [
[
4.925228000000001,
0,
3.01583235263546e-16
],
[
-0.23422299951559253,
5.195576999290622,
3.184604510117844e-16
],
[
0,
0,
8.421883
]
] | [
3,
23,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.635606 | 1.4647 | 0.026324 | 3 | 3 | [
"Li",
"O",
"Te",
"V"
] |
mp-10877 | mp-10877 | Ca(Al2Cu)4 | # generated using pymatgen
data_Ca(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77003006
_cell_length_b 6.77003006
_cell_length_c 6.77003006
_cell_angle_alpha 98.22516784
_cell_angle_beta 98.22516784
_cell_angle_gamma 135.55088219
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86298200
_cell_length_b 8.86298200
_cell_length_c 5.12136000
_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
],
[
0.8265688573103168,
2.185316404332402,
4.747063992393173
],
[
3.1970122126970817,
4.081758268686663,
5.715609479273209
],
[
3.9143178535290475,
2.1853164043324016,
3.960057041393801
],
[
6.284761208915813,
4.081758268686664,
... | [
[
4.740886710341333,
0,
1.9370909735834818
],
[
2.370443355884796,
6.2670746730190645,
0.9685454870835286
],
[
0,
0,
6.77003006
]
] | [
20,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.266536 | 0 | 0 | 139 | 139 | [
"Ca",
"Al",
"Cu"
] |
mp-1187901 | mp-1187901 | Yb2InPb | # generated using pymatgen
data_Yb2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45769904
_cell_length_b 5.45769904
_cell_length_c 5.45769904
_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_Yb2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71835200
_cell_length_b 7.71835200
_cell_length_c 7.71835200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7265060148499405,
3.3421444544193983,
8.186548559999999
],
[
1.5755020049499802,
1.1140481514731329,
2.7288495199999994
],
[
3.1510040098999608,
2.228096302946266,
5.45769904
],
[
0,
0,
0
]
] | [
[
4.726506014849941,
0,
2.72884952
],
[
1.5755020049499795,
4.456192605892531,
2.72884952
],
[
0,
0,
5.457699039999998
]
] | [
70,
70,
49,
82
] | [
1,
1,
1
] | -0.525414 | 0 | 0 | 225 | 225 | [
"In",
"Pb",
"Yb"
] |
mp-19885 | mp-19885 | InGaS3 | # generated using pymatgen
data_InGaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08237472
_cell_length_b 10.08237472
_cell_length_c 6.23336500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.23496641
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InGaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80702000
_cell_length_b 19.80211400
_cell_length_c 6.23336500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4953552470227622,
3.10386670156,
2.8971497063746128
],
[
1.2432007027615155,
6.22054920156,
6.466475628122049
],
[
0.43193406165832765,
5.87524571402,
2.246693616296273
],
[
3.3066218881259504,
2.7585632140199996,
7.116931718200389
],
[
0.39188... | [
[
3.738555949784277,
0,
-0.71874938550334
],
[
1.0024015440201606e-15,
6.233365,
3.816835247583571e-16
],
[
0,
0,
10.08237472
]
] | [
49,
49,
31,
31,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.90527 | 1.8944 | 0.017178 | 36 | 36 | [
"Ga",
"In",
"S"
] |
mp-1229008 | mp-1229008 | AgSbSe2 | # generated using pymatgen
data_AgSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09480100
_cell_length_b 4.09480100
_cell_length_c 5.78015000
_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_AgSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09480100
_cell_length_b 4.09480100
_cell_length_c 5.78015000
_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
],
[
2.0474005,
2.0474005,
2.8900750000000004
],
[
0,
0,
2.890075
],
[
2.0474005,
2.0474005,
2.5073424688976906e-16
]
] | [
[
4.094801,
0,
2.5073424688976906e-16
],
[
-2.5073424688976906e-16,
4.094801,
2.5073424688976906e-16
],
[
0,
0,
5.78015
]
] | [
47,
51,
34,
34
] | [
1,
1,
1
] | -0.356083 | 0 | 0.064831 | 123 | 123 | [
"Ag",
"Sb",
"Se"
] |
mp-1222010 | mp-1222010 | MgTi(BiO3)2 | # generated using pymatgen
data_MgTi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72743882
_cell_length_b 5.72743882
_cell_length_c 5.72743911
_cell_angle_alpha 58.88222053
_cell_angle_beta 58.88222053
_cell_angle_gamma 58.88222662
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgTi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63040181
_cell_length_b 5.63040181
_cell_length_c 14.14665110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.168394973680447,
3.624292169638729,
8.025261574748287
],
[
1.8735320844435353,
1.313798132262378,
2.408026053554453
],
[
3.308858797248239,
2.320308546536497,
5.5924384012643875
],
[
0.06906576306576204,
0.048431767607558546,
5.605072486242949
],
[... | [
[
4.903299078512764,
0,
2.7675043837773314
],
[
1.670636107643911,
4.609915058781509,
2.767504383777332
],
[
0,
0,
5.72743911
]
] | [
12,
22,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.497395 | 2.7861 | 0.010604 | 146 | 146 | [
"Bi",
"Mg",
"O",
"Ti"
] |
mp-12837 | mp-12837 | Er3FeSi3 | # generated using pymatgen
data_Er3FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59886529
_cell_length_b 5.59886529
_cell_length_c 13.39491136
_cell_angle_alpha 70.42414032
_cell_angle_beta 70.42414032
_cell_angle_gamma 43.30575135
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3FeSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40757800
_cell_length_b 4.13176600
_cell_length_c 13.39491136
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.13043107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.526410794082714,
3.8126029891223845,
10.620743099899078
],
[
1.5628318125251932,
1.3888434024638254,
3.213342952254805
],
[
2.8032951226579352,
1.7260583734767514,
8.377218509087802
],
[
3.2859474839499714,
3.4753880181094576,
5.456867543066079
],
... | [
[
4.076467039934756,
0,
0.673726023154654
],
[
2.0127755666731506,
5.201446391586208,
0.4908996732787511
],
[
0,
0,
12.669460355720476
]
] | [
68,
68,
68,
68,
68,
68,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.719225 | 0 | 0 | 12 | 12 | [
"Er",
"Fe",
"Si"
] |
mp-1206013 | mp-1206013 | HoGe2Pd | # generated using pymatgen
data_HoGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24052000
_cell_length_b 4.02826400
_cell_length_c 9.42073769
_cell_angle_alpha 102.34500026
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02826400
_cell_length_b 18.40582200
_cell_length_c 4.24052000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.362269664664393,
3.18039,
1.372863976610753
],
[
1.5728526478046114,
1.06013,
7.186640156446303
],
[
3.7958150474852888,
3.18039,
7.922985592279012
],
[
0.13930726498371523,
1.0601300000000005,
0.6365185407780432
],
[
0.9651831900685218,
3.... | [
[
3.9351223124690042,
0,
-0.8612335569429438
],
[
-2.5965696223601674e-16,
4.24052,
2.5965696223601674e-16
],
[
0,
0,
9.42073769
]
] | [
67,
67,
32,
32,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.702468 | 0 | 0.045348 | 63 | 63 | [
"Ge",
"Ho",
"Pd"
] |
mp-1068398 | mp-1068398 | Eu(GeAu)2 | # generated using pymatgen
data_Eu(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14625030
_cell_length_b 6.14625030
_cell_length_c 6.14625030
_cell_angle_alpha 136.80280016
_cell_angle_beta 136.80280016
_cell_angle_gamma 62.74160538
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(GeAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52489200
_cell_length_b 4.52489200
_cell_length_c 10.49553599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1944243399939967,
2.5701367255384064,
-0.6033713732426662
],
[
1.3533356036052602,
1.5850432723572867,
3.418379600216487
],
[
2.990529427263753,
1.0387949994739232,
1.4075041134176731
],
[
0.5572305163355041,
3.116384998421769,... | [
[
4.207178882727878,
0,
-1.6656210366515636
],
[
-0.6594189391286208,
4.155179997895692,
-1.6656210363746176
],
[
0,
0,
6.1462503
]
] | [
63,
32,
32,
79,
79
] | [
1,
1,
1
] | -0.502702 | 0 | 0 | 139 | 139 | [
"Au",
"Eu",
"Ge"
] |
mp-21446 | mp-21446 | BaPb3 | # generated using pymatgen
data_BaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75840353
_cell_length_b 9.75840353
_cell_length_c 9.75840286
_cell_angle_alpha 44.81707367
_cell_angle_beta 44.81707367
_cell_angle_gamma 44.81707724
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43996559
_cell_length_b 7.43996559
_cell_length_c 26.28647291
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.61688671924428,
4.8976146815896335,
10.803067978785606
],
[
2.1156239777890047,
1.3603341412658583,
4.627684100814312
],
[
0,
0,
0
],
[
5.90036698503411,
1.864161600993954,
9.465417212385717
],
[
4.144635165459519,
4.5947174426657815,
9... | [
[
6.878168034182428,
0,
2.83617460979996
],
[
2.8543426628508572,
6.257948822855493,
2.83617460979996
],
[
0,
0,
9.75840286
]
] | [
56,
56,
56,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.372576 | 0 | 0 | 166 | 166 | [
"Ba",
"Pb"
] |
mp-1187798 | mp-1187798 | Y3Ho | # generated using pymatgen
data_Y3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23655348
_cell_length_b 7.23655348
_cell_length_c 5.75547100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23655348
_cell_length_b 7.23655348
_cell_length_c 5.75547100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.316603250000002,
5.218018517159187,
-1.8013269431084453
],
[
4.316603250000001,
2.0980355976245058,
-0.0000037922104724984003
],
[
4.316603250000002,
5.218018517159187,
1.8013188413747552
],
[
1.4388677499999998,
1.0490209323319775,
5.419603163551214
... | [
[
5.755471,
0,
3.524209568867708e-16
],
[
2.3993791071262256e-15,
6.267039449491166,
-3.618277259557232
],
[
0,
0,
7.2365534799999995
]
] | [
39,
39,
39,
39,
39,
39,
67,
67
] | [
1,
1,
1
] | 0.007528 | 0 | 0.007528 | 194 | 194 | [
"Ho",
"Y"
] |
mp-1220682 | mp-1220682 | NaYF4 | # generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84096500
_cell_length_b 3.84096500
_cell_length_c 5.55296400
_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_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84096500
_cell_length_b 3.84096500
_cell_length_c 5.55296400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
1.9204824999999999,
1.9204825,
2.7764820000000006
],
[
1.9204825,
0,
4.055113043604001
],
[
-1.1759563732217534e-16,
1.9204825,
1.4978509563960003
],
[
1.9204825,
0,
1.4978509563960003
],
[
-1.1759563732217534e-16,
... | [
[
3.840965,
0,
2.351912746443507e-16
],
[
-2.351912746443507e-16,
3.840965,
2.351912746443507e-16
],
[
0,
0,
5.552964
]
] | [
11,
39,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.967777 | 6.8704 | 0.000813 | 123 | 123 | [
"F",
"Na",
"Y"
] |
mp-1220611 | mp-1220611 | Nb3V5(B2Ir)4 | # generated using pymatgen
data_Nb3V5(B2Ir)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21678500
_cell_length_b 7.31841700
_cell_length_c 9.35885874
_cell_angle_alpha 89.86049579
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nb3V5(B2Ir)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31841700
_cell_length_b 3.21678500
_cell_length_c 9.35885874
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13950421
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6083924999999997,
2.3554328480064917,
1.2129903795931514
],
[
1.6083924999999997,
4.959486221388006,
8.15803542567785
],
[
-3.6884691582071484e-16,
6.023727266955999,
3.497687592280999
],
[
-8.300617312771912e-17,
1.3555936811415545,
5.902844400504135
... | [
[
3.216785,
0,
1.9697127268976093e-16
],
[
-4.481224693907559e-16,
7.318395307165401,
0.017818921078732806
],
[
0,
0,
9.35885874
]
] | [
41,
41,
41,
23,
23,
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.688349 | 0 | 0.073036 | 6 | 6 | [
"B",
"Ir",
"Nb",
"V"
] |
mp-1205569 | mp-1205569 | Ba2UInO6 | # generated using pymatgen
data_Ba2UInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12979838
_cell_length_b 6.12979838
_cell_length_c 6.12979838
_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_Ba2UInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66884400
_cell_length_b 8.66884400
_cell_length_c 8.66884400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.308561117156698,
3.7537195642847365,
9.194697569999999
],
[
1.7695203723855661,
1.2512398547615793,
3.0648991899999998
],
[
0,
0,
0
],
[
3.5390407447711323,
2.5024797095231586,
6.1297983799999995
],
[
2.645397566308973,
3.766282012426543,
... | [
[
5.308561117156699,
0,
3.0648991899999993
],
[
1.769520372385565,
5.0049594190463145,
3.064899189999999
],
[
0,
0,
6.1297983799999995
]
] | [
56,
56,
92,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.175002 | 1.0328 | 0 | 225 | 225 | [
"Ba",
"In",
"O",
"U"
] |
mp-3338 | mp-3338 | NaGaO2 | # generated using pymatgen
data_NaGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38957600
_cell_length_b 5.61379500
_cell_length_c 7.23771300
_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_NaGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38957600
_cell_length_b 5.61379500
_cell_length_c 7.23771300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07084597651999998,
0.394655402295,
4.505888892141001
],
[
2.7656339765199998,
2.4122420977049996,
0.8870323921410004
],
[
2.7656339765199993,
5.219139597705,
2.7318241078590004
],
[
0.07084597651999981,
3.2015529022949996,
6.350680607859
],
[
5... | [
[
5.389576,
0,
3.300163498580698e-16
],
[
-3.4374580389097076e-16,
5.613795,
3.4374580389097076e-16
],
[
0,
0,
7.237713
]
] | [
11,
11,
11,
11,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.221482 | 2.86 | 0 | 33 | 33 | [
"Ga",
"Na",
"O"
] |
mp-22341 | mp-22341 | PrFeO3 | # generated using pymatgen
data_PrFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53827400
_cell_length_b 5.69721700
_cell_length_c 7.90274100
_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_PrFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53827400
_cell_length_b 5.69721700
_cell_length_c 7.90274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07138835185999967,
5.399941914157,
5.92705575
],
[
2.8405253518599998,
3.145883585843,
1.9756852500000004
],
[
2.69774864814,
2.5513334141570003,
5.92705575
],
[
5.466885648140001,
0.29727508584300005,
1.9756852500000004
],
[
-1.744269640774471... | [
[
5.538274,
0,
3.3912147634505045e-16
],
[
-3.488539281548943e-16,
5.697217,
3.488539281548943e-16
],
[
0,
0,
7.902741
]
] | [
59,
59,
59,
59,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.759999 | 1.1056 | 0 | 62 | 62 | [
"Fe",
"O",
"Pr"
] |
mp-28613 | mp-28613 | LiBPt3 | # generated using pymatgen
data_LiBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33617772
_cell_length_b 9.33617772
_cell_length_c 2.80586200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33617772
_cell_length_b 9.33617772
_cell_length_c 2.80586200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.805862,
1.8504958967823566e-16,
3.38244117088968
],
[
2.805862000000001,
2.92928003924123,
-1.6912206866734911
],
[
1.974043406991247e-15,
5.156087201842613,
2.976868096373579
],
[
1.402931,
0,
8.590474792872976e-17
],
[
2.8058620000000007,
... | [
[
2.805862,
0,
1.7180949585745953e-16
],
[
3.0955383938542952e-15,
8.085367241083844,
-4.668089139410235
],
[
0,
0,
9.33617772
]
] | [
3,
3,
3,
5,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.512941 | 0 | 0 | 189 | 189 | [
"B",
"Li",
"Pt"
] |
mp-1087496 | mp-1087496 | NpCuPO | # generated using pymatgen
data_NpCuPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76935100
_cell_length_b 3.76935100
_cell_length_c 8.19025500
_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_NpCuPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76935100
_cell_length_b 3.76935100
_cell_length_c 8.19025500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1540309092532186e-16,
1.8846755,
2.7864721755900006
],
[
1.8846755,
0,
5.40378282441
],
[
0,
0,
0
],
[
1.8846754999999997,
1.8846755,
2.308061818506437e-16
],
[
-1.1540309092532186e-16,
1.8846755,
6.7461901896750005
],
[
1.8846... | [
[
3.769351,
0,
2.308061818506437e-16
],
[
-2.308061818506437e-16,
3.769351,
2.308061818506437e-16
],
[
0,
0,
8.190255
]
] | [
93,
93,
29,
29,
15,
15,
8,
8
] | [
1,
1,
1
] | -1.700742 | 0 | 0 | 129 | 129 | [
"Cu",
"Np",
"O",
"P"
] |
mp-1030319 | mp-1030319 | Te2Mo | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55871064
_cell_length_b 3.55871064
_cell_length_c 40.69329000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001184
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55871064
_cell_length_b 3.55871064
_cell_length_c 40.69329000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7793550015638275,
1.0273113342690552,
5.646316067370001
],
[
1.7793550015638275,
1.0273113342690552,
30.992945609669995
],
[
4.114271888457665e-16,
2.0546226685381104,
13.31964629622
],
[
4.114271888457665e-16,
2.0546226685381104,
38.66627583852
],
... | [
[
3.558710003127654,
0,
1.0081004974084344e-15
],
[
-1.779355001563827,
3.081934002807166,
2.1790817971838142e-16
],
[
0,
0,
40.69329
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.556711 | 1.861 | 0 | 164 | 164 | [
"Mo",
"Te"
] |
mp-1206830 | mp-1206830 | Cs(CoAs)2 | # generated using pymatgen
data_Cs(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98276822
_cell_length_b 7.98276822
_cell_length_c 7.98276822
_cell_angle_alpha 152.24376693
_cell_angle_beta 152.24376693
_cell_angle_gamma 39.65742823
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82945000
_cell_length_b 3.82945000
_cell_length_c 15.01895400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7315112891606415,
0.9276820734311348,
3.0728626840212616
],
[
0.7592112272769278,
2.783046220293406,
3.0728626838771356
],
[
1.173437790403137,
1.2473947124901477,
4.749420276014337
],
[
2.3172847260344325,
2.463333581234392,
... | [
[
3.717661320102498,
0,
-0.918521425906675
],
[
-0.22693880366492872,
3.710728293724541,
-0.9185214261949273
],
[
0,
0,
7.98276822
]
] | [
55,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.388139 | 0 | 0 | 139 | 139 | [
"As",
"Co",
"Cs"
] |
mp-1218500 | mp-1218500 | Sr3LaMn4O12 | # generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51505328
_cell_length_b 5.47914154
_cell_length_c 7.81878405
_cell_angle_alpha 90.58526004
_cell_angle_beta 90.00085081
_cell_angle_gamma 89.94291591
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47914154
_cell_length_b 5.51505328
_cell_length_c 7.81878405
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.58526004
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7453048120429706,
5.514366676484782,
5.892438763799816
],
[
0.002768812448402877,
2.762858325250883,
1.9550186835341934
],
[
2.7449385454779507,
5.498687387791739,
1.982425240149928
],
[
5.480982951058672,
2.773325891181026,
5.919620494876088
],
[
... | [
[
5.478855694586545,
0,
0.05596689423358187
],
[
0.0054941261227169,
5.515050542752083,
0.00008189542966181164
],
[
0,
0,
7.81878405
]
] | [
38,
38,
38,
57,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.622846 | 0 | 0.056203 | 3 | 3 | [
"La",
"Mn",
"O",
"Sr"
] |
mp-1091399 | mp-1091399 | O2 | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26251000
_cell_length_b 4.26251000
_cell_length_c 8.98031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26251000
_cell_length_b 4.26251000
_cell_length_c 8.98031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | [
[
2.33360061221,
1.54925614711,
4.75893991774
],
[
1.9289093877899997,
2.71325385289,
0.2687809177400003
],
[
3.6805111471099994,
4.0601643877899996,
2.5138604177400006
],
[
0.58199885289,
0.20234561221,
7.00401941774
],
[
2.71325385289,
1.9289... | [
[
4.26251,
0,
2.610034613916792e-16
],
[
-2.610034613916792e-16,
4.26251,
2.610034613916792e-16
],
[
0,
0,
8.980318
]
] | [
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | 0.001272 | 1.4608 | 0.001272 | 92 | 92 | [
"O"
] |
mp-1076534 | mp-1076534 | RbTaO3 | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07122000
_cell_length_b 4.07122000
_cell_length_c 4.07122000
_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_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07122000
_cell_length_b 4.07122000
_cell_length_c 4.07122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.03561,
2.03561,
2.0356100000000006
],
[
0,
0,
0
],
[
2.03561,
0,
1.2464516354061718e-16
],
[
-1.2464516354061718e-16,
2.03561,
1.2464516354061718e-16
],
[
0,
0,
2.03561
]
] | [
[
4.07122,
0,
2.4929032708123437e-16
],
[
-2.4929032708123437e-16,
4.07122,
2.4929032708123437e-16
],
[
0,
0,
4.07122
]
] | [
37,
73,
8,
8,
8
] | [
1,
1,
1
] | -2.9775 | 2.0617 | 0.056662 | 221 | 221 | [
"O",
"Rb",
"Ta"
] |
mp-752971 | mp-752971 | Li4VO4F | # generated using pymatgen
data_Li4VO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41238800
_cell_length_b 5.13342600
_cell_length_c 5.54866708
_cell_angle_alpha 63.30732251
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4VO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13342600
_cell_length_b 9.41238800
_cell_length_c 5.54866708
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.69267749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9132609412485821,
0.5826558817717837,
4.494810590295999
],
[
1.9287248493266755,
2.3023617374604646,
2.3410773805240006
],
[
2.5227884734442463,
3.229805503870815,
4.7445118315479995
],
[
2.733084350732415,
2.131135248475172,
9.014978153864
],
[
... | [
[
5.133426,
0,
3.1433168597799003e-16
],
[
-2.492487999008095,
4.9573389978370805,
3.3975786895281457e-16
],
[
0,
0,
9.412388
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.570149 | 3.8853 | 0.065237 | 4 | 4 | [
"F",
"Li",
"O",
"V"
] |
mp-1209923 | mp-1209923 | Nd(Ga2Fe)4 | # generated using pymatgen
data_Nd(Ga2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71183773
_cell_length_b 6.71183773
_cell_length_c 6.71183773
_cell_angle_alpha 98.24778924
_cell_angle_beta 98.24778924
_cell_angle_gamma 135.48697779
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(Ga2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78479601
_cell_length_b 8.78479601
_cell_length_c 5.08426800
_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
],
[
3.9042402774394582,
2.1154557438913733,
3.8835347290568847
],
[
3.1539754706075867,
4.0963330828513635,
5.716831691334932
],
[
0.8012368879184344,
2.115455743891373,
4.753988794534876
],
[
1.5515016944498596,
4.0963330828513635,
... | [
[
4.705477165678751,
0,
1.9256857937230696
],
[
2.352738582368294,
6.211788826742737,
0.962842896668747
],
[
0,
0,
6.71183773
]
] | [
60,
31,
31,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.279951 | 0 | 0.039483 | 139 | 139 | [
"Fe",
"Ga",
"Nd"
] |
mp-1226466 | mp-1226466 | CeYRh4 | # generated using pymatgen
data_CeYRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36908866
_cell_length_b 5.36908866
_cell_length_c 5.36908866
_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_CeYRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59303800
_cell_length_b 7.59303800
_cell_length_c 7.59303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.64976717473095,
3.287881900190869,
8.053632989999999
],
[
0,
0,
0
],
[
3.09984788299875,
3.8378568652421294,
5.369088659999998
],
[
2.323945884318572,
1.643274606030329,
4.025186976591689
],
[
2.323945884318572,
1.6432746060303285,
6.71... | [
[
4.64976717473095,
0,
2.6845443300000005
],
[
1.5499223915769833,
4.383842533587825,
2.68454433
],
[
0,
0,
5.369088659999999
]
] | [
58,
39,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.701624 | 0 | 0.020758 | 216 | 216 | [
"Ce",
"Rh",
"Y"
] |
mp-567210 | mp-567210 | TbInAu2 | # generated using pymatgen
data_TbInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96198890
_cell_length_b 4.96198890
_cell_length_c 4.96198890
_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_TbInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01731200
_cell_length_b 7.01731200
_cell_length_c 7.01731200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8648056271309343,
2.025723485725664,
4.961988899999998
],
[
0,
0,
0
],
[
1.432402813565467,
1.012861742862831,
2.480994449999999
],
[
4.2972084406964015,
3.038585228588496,
7.442983349999998
]
] | [
[
4.297208440696402,
0,
2.4809944499999994
],
[
1.4324028135654663,
4.051446971451328,
2.480994449999999
],
[
0,
0,
4.9619889
]
] | [
65,
49,
79,
79
] | [
1,
1,
1
] | -0.706614 | 0 | 0 | 225 | 225 | [
"Tb",
"In",
"Au"
] |
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