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-989641 | mp-989641 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76671900
_cell_length_b 3.83698300
_cell_length_c 7.40852622
_cell_angle_alpha 82.88486302
_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 3.83698300
_cell_length_b 4.76671900
_cell_length_c 7.40852622
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.11513698
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.50083781025837,
1.19167975,
4.843753963094944
],
[
0.30659753892863234,
3.57503925,
2.0895095884255594
],
[
1.84157652225942,
3.57503925,
6.482035335832125
],
[
1.9658588269275823,
1.1916797499999998,
0.4512282156883782
],
[
2.050779864955849,
... | [
[
3.8074353491870023,
0,
-0.4752626684794965
],
[
-2.918773582892436e-16,
4.766719,
2.918773582892436e-16
],
[
0,
0,
7.40852622
]
] | [
57,
57,
76,
76,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.588535 | 0 | 0.024899 | 11 | 11 | [
"La",
"N",
"Os"
] |
mp-867334 | mp-867334 | KYGeS4 | # generated using pymatgen
data_KYGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71187800
_cell_length_b 6.54213100
_cell_length_c 8.70463875
_cell_angle_alpha 72.67936380
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KYGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54213100
_cell_length_b 6.71187800
_cell_length_c 8.70463875
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32063620
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.579009332097992,
6.650605265737999,
6.707526169701097
],
[
1.66645978923898,
3.294666265738,
0.04939764335679891
],
[
1.4265713202884271,
3.4170842085799995,
4.350520398539745
],
[
4.818897801048546,
0.061145208579999985,
2.4064034145181497
],
[
... | [
[
6.245469121336972,
0,
-1.9477149369421052
],
[
-4.109839954483769e-16,
6.711878,
4.109839954483769e-16
],
[
0,
0,
8.70463875
]
] | [
19,
19,
39,
39,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.536794 | 2.4176 | 0 | 4 | 4 | [
"Ge",
"K",
"S",
"Y"
] |
mp-27314 | mp-27314 | SbClF8 | # generated using pymatgen
data_SbClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43311600
_cell_length_b 5.77771841
_cell_length_c 10.63742071
_cell_angle_alpha 89.97359014
_cell_angle_beta 92.78325285
_cell_angle_gamma 92.96842792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43311600
_cell_length_b 5.77771841
_cell_length_c 10.63742071
_cell_angle_alpha 89.97359014
_cell_angle_beta 92.78325285
_cell_angle_gamma 92.96842792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
5.318710355
],
[
3.3419079089973023,
2.2105731471220618,
2.7843431672883883
],
[
2.384225935481017,
3.559380619399119,
8.119561007643565
],
[
4.234412399560687,
5.475351467110143,
9.761419844965161
],
[
1.491721... | [
[
5.426706950302065,
0,
0.2638202892107913
],
[
0.29942689417625495,
5.769953766521182,
0.002663175721161263
],
[
0,
0,
10.63742071
]
] | [
51,
51,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.979294 | 3.1793 | 0 | 2 | 2 | [
"Cl",
"F",
"Sb"
] |
mp-8277 | mp-8277 | Sr(CdP)2 | # generated using pymatgen
data_Sr(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38889116
_cell_length_b 4.38889116
_cell_length_c 7.33156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998738
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38889116
_cell_length_b 4.38889116
_cell_length_c 7.33156800
_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
],
[
2.1944459985931877,
1.2669636657766776,
2.674490022288001
],
[
-2.364364999039905e-16,
2.5339273315533557,
4.657077977712
],
[
-2.364364999039905e-16,
2.5339273315533557,
1.8532590959039994
],
[
2.1944459985931877,
1.266963665776... | [
[
4.3888919971863745,
0,
1.2432719163817666e-15
],
[
-2.1944459985931877,
3.800890997330033,
2.687420755450057e-16
],
[
0,
0,
7.331568
]
] | [
38,
48,
48,
15,
15
] | [
1,
1,
1
] | -0.588414 | 0.7105 | 0 | 164 | 164 | [
"Sr",
"Cd",
"P"
] |
mp-10998 | mp-10998 | Yb2Ge2Ir | # generated using pymatgen
data_Yb2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87360609
_cell_length_b 5.87360609
_cell_length_c 10.31633654
_cell_angle_alpha 62.99144111
_cell_angle_beta 62.99144111
_cell_angle_gamma 43.15752045
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Yb2Ge2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92388400
_cell_length_b 4.32038800
_cell_length_c 10.31633654
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.23223431
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.9540421043102993,
1.4046148539235401,
2.038967857804628
],
[
1.3772193924456961,
3.6464805274400782,
3.5219043776283656
],
[
2.2881511661754423,
4.051280697908237,
8.989197957126892
],
[
4.864973878040044,
1.8094150243916962,
7.506261437303156
],
[... | [
[
4.2013871387856865,
0,
1.007024610995527
],
[
2.040806131700054,
5.455895551831775,
0.7533674805848717
],
[
0,
0,
9.267773723351121
]
] | [
70,
70,
70,
70,
32,
32,
32,
32,
77,
77
] | [
1,
1,
1
] | -0.767654 | 0 | 0 | 12 | 12 | [
"Ge",
"Ir",
"Yb"
] |
mp-20051 | mp-20051 | CeBPt4 | # generated using pymatgen
data_CeBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48061764
_cell_length_b 5.48061764
_cell_length_c 7.73031100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999565
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48061764
_cell_length_b 5.48061764
_cell_length_c 7.73031100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.8651555
],
[
0,
0,
0
],
[
-2.119034244364218e-15,
3.1642360004296615,
3.8651555
],
[
2.7403090001759236,
1.582118000214831,
3.8651555000000006
],
[
-2.119034244364218e-15,
3.1642360004296615,
7.412382694082688e-16
],
[
-2.... | [
[
5.480618000351849,
0,
1.5525327232071543e-15
],
[
-2.740309000175927,
4.746354000644493,
3.355910425088261e-16
],
[
0,
0,
7.730311
]
] | [
58,
58,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.760741 | 0 | 0 | 191 | 191 | [
"B",
"Ce",
"Pt"
] |
mp-9571 | mp-9571 | Ca(ZnAs)2 | # generated using pymatgen
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19677855
_cell_length_b 4.19677855
_cell_length_c 7.03991700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(ZnAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19677855
_cell_length_b 4.19677855
_cell_length_c 7.03991700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.0983889987436806,
1.2115056659514223,
2.5976026544940005
],
[
3.641124392501659e-18,
2.4230113319028446,
4.442314345506001
],
[
2.0983889987436806,
1.2115056659514223,
5.226096464784001
],
[
3.641124392501659e-18,
2.42301133190... | [
[
4.19677799748736,
0,
1.1888504494778917e-15
],
[
-2.0983889987436806,
3.6345169978542673,
2.5697857089938855e-16
],
[
0,
0,
7.039917
]
] | [
20,
30,
30,
33,
33
] | [
1,
1,
1
] | -0.659964 | 0.3906 | 0 | 164 | 164 | [
"Ca",
"Zn",
"As"
] |
mp-1106107 | mp-1106107 | Dy2Fe17 | # generated using pymatgen
data_Dy2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40629532
_cell_length_b 6.40629532
_cell_length_c 6.40629518
_cell_angle_alpha 83.15476758
_cell_angle_beta 83.15476758
_cell_angle_gamma 83.15476581
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Fe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50283202
_cell_length_b 8.50283202
_cell_length_c 12.34791944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.405428058522251,
2.1615543220376083,
2.7114536818871113
],
[
4.63257642546073,
4.162903795499875,
5.221946406144299
],
[
0.6872189098340338,
0.617545388428829,
0.7746489181957386
],
[
6.350785574148946,
5.706912729108653,
7.158751169835671
],
[
... | [
[
6.360629479620746,
0,
0.763552454015705
],
[
0.6773750043622342,
6.324458117537483,
0.7635524540157052
],
[
0,
0,
6.40629518
]
] | [
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.007608 | 0 | 0.021584 | 166 | 166 | [
"Dy",
"Fe"
] |
mp-1106140 | mp-1106140 | Y2Co17 | # generated using pymatgen
data_Y2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28216306
_cell_length_b 6.28216306
_cell_length_c 6.28216328
_cell_angle_alpha 82.90395482
_cell_angle_beta 82.90395482
_cell_angle_gamma 82.90395064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31748424
_cell_length_b 8.31748424
_cell_length_c 12.15107100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.381858426334483,
2.1329034614648115,
2.696752258934758
],
[
4.537622803484627,
4.063344520130982,
5.137519682193162
],
[
0,
0,
3.14108164
],
[
3.1170223125782037,
1.5947118326846225e-17,
0.3880271652819801
],
[
0.34271830233135114,
3.098123... | [
[
6.2340446251564074,
0,
0.7760543305639602
],
[
0.6854366046627023,
6.1962479815957945,
0.7760543305639602
],
[
0,
0,
6.28216328
]
] | [
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.094235 | 0 | 0 | 166 | 166 | [
"Co",
"Y"
] |
mp-1178453 | mp-1178453 | CePrO2 | # generated using pymatgen
data_CePrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16128541
_cell_length_b 6.16128541
_cell_length_c 6.16128490
_cell_angle_alpha 33.73183180
_cell_angle_beta 33.73183180
_cell_angle_gamma 33.73183314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57518386
_cell_length_b 3.57518386
_cell_length_c 17.41571430
_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
],
[
2.4874326737011416,
1.5242001780975223,
4.11792059206996
],
[
1.2668842847734232,
0.7762964895075614,
1.98254219331232
],
[
3.7079810626288596,
2.2721038666874827,
6.253298990827604
]
] | [
[
3.4214021465133504,
0,
1.0372781420699617
],
[
1.5534632008889329,
3.0484003561950446,
1.0372781420699617
],
[
0,
0,
6.1612849
]
] | [
58,
59,
8,
8
] | [
1,
1,
1
] | -3.133791 | 0 | 0.039581 | 166 | 166 | [
"Ce",
"O",
"Pr"
] |
mp-1023329 | mp-1023329 | CaMg6Zr | # generated using pymatgen
data_CaMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285400
_cell_length_b 6.47285400
_cell_length_c 4.66217900
_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_CaMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47285400
_cell_length_b 6.47285400
_cell_length_c 4.66217900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3310895,
3.236427,
3.2364270000000004
],
[
2.3310895,
3.236427,
3.409120630462537e-16
],
[
2.3310895,
9.747964154515209e-33,
3.236427
],
[
4.662179,
1.519366546566,
4.953487453434001
],
[
4.662179,
4.9534874534340005,
1.5193665465660007... | [
[
4.662179,
0,
2.854761294701004e-16
],
[
-3.9634799662240707e-16,
6.472854,
3.9634799662240707e-16
],
[
0,
0,
6.472854
]
] | [
20,
12,
12,
12,
12,
12,
12,
40
] | [
1,
1,
1
] | 0.014327 | 0 | 0.066432 | 123 | 123 | [
"Ca",
"Mg",
"Zr"
] |
mp-989524 | mp-989524 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70352977
_cell_length_b 5.70352977
_cell_length_c 5.70353024
_cell_angle_alpha 60.10421556
_cell_angle_beta 60.10421556
_cell_angle_gamma 60.10421894
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71251197
_cell_length_b 5.71251197
_cell_length_c 13.95972434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0635663342673958,
2.1679777830366733,
5.295125886688414
],
[
6.358219652258701,
4.499487669510629,
10.9896668785457
],
[
1.4207204037842107,
1.0053936932452994,
2.455599966508698
],
[
4.715373721775517,
3.3369035797192566,
8.150140958365984
],
[
... | [
[
4.944580586830627,
0,
2.8427758718572846
],
[
1.644726049151985,
4.663019772947913,
2.8427758718572846
],
[
0,
0,
5.70353024
]
] | [
57,
57,
74,
74,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.222376 | 1.2941 | 0 | 161 | 161 | [
"La",
"W",
"N"
] |
mp-1095571 | mp-1095571 | DyVO4 | # generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71021198
_cell_length_b 6.71021198
_cell_length_c 6.71021198
_cell_angle_alpha 135.45262275
_cell_angle_beta 135.45262275
_cell_angle_gamma 64.82773387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08676000
_cell_length_b 5.08676000
_cell_length_c 11.32949799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3329759814856814,
1.1601222588887914,
1.427065018065069
],
[
0,
0,
0
],
[
0.5845165924549793,
3.480366776666374,
1.4270650176108757
],
[
1.9587462869703303,
2.320244517777583,
-1.9280409721620275
],
[
2.2241438226085983,
3.1745585492232875,... | [
[
4.707205676001032,
0,
-1.9280409717078342
],
[
-0.7897131020603716,
4.640489035555166,
-1.9280409726162206
],
[
0,
0,
6.7102119799999995
]
] | [
66,
66,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.174218 | 2.7788 | 0.036956 | 88 | 88 | [
"Dy",
"O",
"V"
] |
mp-1077779 | mp-1077779 | ErSe2 | # generated using pymatgen
data_ErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51561642
_cell_length_b 7.51561642
_cell_length_c 7.51561642
_cell_angle_alpha 148.73721580
_cell_angle_beta 135.80502320
_cell_angle_gamma 55.12640630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05012800
_cell_length_b 5.65450400
_cell_length_c 13.32520200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4958352855585242,
0.78087945583681,
1.772133240060589
],
[
2.809336664197662,
4.424358954466021,
2.52505440385567
],
[
2.9192502007891235,
1.526186312377611,
2.917889359806085
],
[
0.3859217489670612,
3.67905209792522,
1.3792982841101735
],
[
1... | [
[
3.9003343495534217,
0,
-1.0912968346845786
],
[
-0.5951623997972367,
5.20523841030283,
-2.1271319413991616
],
[
0,
0,
7.51561642
]
] | [
68,
68,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.827012 | 0.0536 | 0.00915 | 71 | 71 | [
"Er",
"Se"
] |
mp-1215811 | mp-1215811 | Zr3AlCo8 | # generated using pymatgen
data_Zr3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41397875
_cell_length_b 8.41397875
_cell_length_c 8.41397825
_cell_angle_alpha 33.51327694
_cell_angle_beta 33.51327694
_cell_angle_gamma 33.51328026
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr3AlCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85162170
_cell_length_b 4.85162170
_cell_length_c 23.80211386
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5412788725634226,
1.5559616292426566,
8.387754510371224
],
[
6.720813525951798,
4.11498638601894,
2.920486952166208
],
[
3.408465140214596,
2.0869181379670665,
5.507619102711229
],
[
5.904838167773288,
3.6153850390590905,
5.630538539160793
],
[
... | [
[
4.645611801858812,
0,
1.3987569853582575
],
[
2.112227927972733,
4.137656606566317,
1.3987569853582575
],
[
0,
0,
8.41397825
]
] | [
40,
40,
40,
13,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.321011 | 0 | 0.022176 | 160 | 160 | [
"Al",
"Co",
"Zr"
] |
mp-21382 | mp-21382 | Dy2AlGe2 | # generated using pymatgen
data_Dy2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01876400
_cell_length_b 7.01876400
_cell_length_c 4.31424500
_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_Dy2AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01876400
_cell_length_b 7.01876400
_cell_length_c 4.31424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1571225,
2.2721704321919995,
5.781552432192
],
[
2.157122499999999,
5.781552432191999,
4.746593567808
],
[
2.1571224999999994,
1.2372115678079998,
2.272170432192
],
[
2.1571224999999994,
4.746593567807999,
1.2372115678080002
],
[
-2.14887671664... | [
[
4.314245,
0,
2.6417131649937365e-16
],
[
-4.2977534332853366e-16,
7.018764,
4.2977534332853366e-16
],
[
0,
0,
7.018764
]
] | [
66,
66,
66,
66,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.724362 | 0 | 0.016589 | 127 | 127 | [
"Dy",
"Al",
"Ge"
] |
mp-31422 | mp-31422 | TbAgSn | # generated using pymatgen
data_TbAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75200967
_cell_length_b 4.75200967
_cell_length_c 7.44061000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75200967
_cell_length_b 4.75200967
_cell_length_c 7.44061000
_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,
2.0340916399699998
],
[
0,
0,
5.75439663997
],
[
1.4619424188453826e-15,
2.743573998994929,
3.433670380970001
],
[
2.3760049991237815,
1.3717869994974647,
7.153975380970001
],
[
2.3760049991237815,
1.3717869994974647,
4.115743659060... | [
[
4.752009998247562,
0,
1.3461348743541836e-15
],
[
-2.3760049991237797,
4.1153609984923945,
2.909766715941385e-16
],
[
0,
0,
7.44061
]
] | [
65,
65,
47,
47,
50,
50
] | [
1,
1,
1
] | -0.603837 | 0 | 0 | 186 | 186 | [
"Ag",
"Sn",
"Tb"
] |
mp-1183217 | mp-1183217 | AcTb3 | # generated using pymatgen
data_AcTb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34318879
_cell_length_b 6.34318879
_cell_length_c 6.34318879
_cell_angle_alpha 131.51884640
_cell_angle_beta 131.51884640
_cell_angle_gamma 70.99002656
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcTb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20863200
_cell_length_b 5.20863200
_cell_length_c 10.32881801
_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
],
[
3.321313054499587,
1.1626874881690998,
1.0330921176935077
],
[
0.4651696945439334,
3.4880624645073,
1.0330921176683705
],
[
1.89324137452176,
2.3253749763381997,
-2.138502277319061
]
] | [
[
4.749384734477413,
0,
-2.1385022772939233
],
[
-0.962901985433893,
4.650749952676399,
-2.138502277344198
],
[
0,
0,
6.34318879
]
] | [
89,
65,
65,
65
] | [
1,
1,
1
] | 0.065345 | 0 | 0.065345 | 139 | 139 | [
"Ac",
"Tb"
] |
mp-979271 | mp-979271 | TbAgSe2 | # generated using pymatgen
data_TbAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26866417
_cell_length_b 7.26866417
_cell_length_c 7.26866417
_cell_angle_alpha 133.39399940
_cell_angle_beta 133.39399940
_cell_angle_gamma 68.03606965
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75087400
_cell_length_b 5.75087400
_cell_length_c 12.04943201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2650070527052124,
3.9391466361126453,
0.3115047374857266
],
[
2.6795056286606678,
0.04660667842669297,
-1.0478184172676046
],
[
1.1338777819600512,
1.367994242729151,
2.6324552961014622
],
[
-0.43153850770670893,
2.6655075619578015,
-1.0018767887336844... | [
[
5.2817502930448255,
0,
-2.275008930741227
],
[
-0.9799148656222162,
5.190053276914603,
-2.275008930081816
],
[
0,
0,
7.26866417
]
] | [
65,
65,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.403221 | 0.6022 | 0.030934 | 109 | 109 | [
"Ag",
"Se",
"Tb"
] |
mp-1208195 | mp-1208195 | TiGeOs | # generated using pymatgen
data_TiGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61507200
_cell_length_b 7.27303200
_cell_length_c 7.54967600
_cell_angle_alpha 118.79507970
_cell_angle_beta 115.98291008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61507200
_cell_length_b 7.27303200
_cell_length_c 11.46011600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4584925166526626,
0.15262884801238902,
1.8694706876187797
],
[
-0.43281470547410644,
5.988141540737943,
-0.6171310848304109
],
[
0.7038889359912144,
4.610275480910144,
-3.5863490574001635
],
[
1.5510960176276805,
1.5304949078401895,
5.701659573314409
... | [
[
5.946452020699197,
0,
-2.89808314765233
],
[
-1.7073619929497668,
6.140770388750334,
-3.503262555205029
],
[
0,
0,
7.549675999559633
]
] | [
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.515745 | 0 | 0 | 46 | 46 | [
"Ge",
"Os",
"Ti"
] |
mp-28899 | mp-28899 | Hg2As3Br | # generated using pymatgen
data_Hg2As3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31419710
_cell_length_b 6.31419710
_cell_length_c 8.38777066
_cell_angle_alpha 84.39328628
_cell_angle_beta 84.39328628
_cell_angle_gamma 97.72866701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hg2As3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30751601
_cell_length_b 9.51112601
_cell_length_c 8.38777066
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54085937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9394730994051055,
5.336361828905134,
4.635076242051278
],
[
0.5180060200071029,
2.532978674139438,
6.71279174206184
],
[
4.852196059791885,
3.68421675101535,
0.44119091205127825
],
[
2.4307289803938827,
0.8808335962496546,
2.51890641206184
],
[
... | [
[
6.2839897204547395,
0,
-0.6168940029434408
],
[
-0.913787640655751,
6.217195425154789,
-0.6168940029434409
],
[
0,
0,
8.38777066
]
] | [
80,
80,
80,
80,
33,
33,
33,
33,
33,
33,
35,
35
] | [
1,
1,
1
] | -0.230237 | 0.857 | 0.000463 | 15 | 15 | [
"As",
"Br",
"Hg"
] |
mp-867214 | mp-867214 | Er2IrRu | # generated using pymatgen
data_Er2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78105583
_cell_length_b 4.78105583
_cell_length_c 4.78105583
_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_Er2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76143400
_cell_length_b 6.76143400
_cell_length_c 6.76143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1405158056916935,
2.9277868038146777,
7.171583744999999
],
[
1.3801719352305641,
0.9759289346048917,
2.390527914999999
],
[
2.760343870461129,
1.9518578692097852,
4.781055829999999
],
[
0,
0,
0
]
] | [
[
4.1405158056916935,
0,
2.390527915
],
[
1.3801719352305646,
3.9037157384195704,
2.390527915
],
[
0,
0,
4.781055829999999
]
] | [
68,
68,
77,
44
] | [
1,
1,
1
] | -0.686322 | 0 | 0 | 225 | 225 | [
"Er",
"Ir",
"Ru"
] |
mp-2235 | mp-2235 | YbRh2 | # generated using pymatgen
data_YbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30394291
_cell_length_b 5.30394291
_cell_length_c 5.30394291
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50090800
_cell_length_b 7.50090800
_cell_length_c 7.50090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.5311164334274534,
1.0826628128627136,
2.6519714549999986
],
[
3.062232866854907,
2.1653256257254276,
5.303942909999999
],
[
5.358907516996086,
3.789319845019498,
9.281900092499999
],
[
4.59334930028236,
1.6239942192940704,
7.955914365
],
[
5.35... | [
[
4.593349300282361,
0,
2.6519714549999995
],
[
1.5311164334274527,
4.330651251450854,
2.6519714549999995
],
[
0,
0,
5.30394291
]
] | [
70,
70,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.589822 | 0 | 0 | 227 | 227 | [
"Yb",
"Rh"
] |
mp-1112990 | mp-1112990 | Cs2NaDyCl6 | # generated using pymatgen
data_Cs2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71788101
_cell_length_b 7.71788101
_cell_length_c 7.71788101
_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_Cs2NaDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91473200
_cell_length_b 10.91473200
_cell_length_c 10.91473200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2279603393485004,
1.5754058641680047,
3.8589405049999983
],
[
6.683881018045502,
4.7262175925040175,
11.576821514999997
],
[
4.4559206786970025,
3.1508117283360106,
7.717881009999998
],
[
0,
0,
0
],
[
3.3072066073323083,
4.775338747348775,
... | [
[
6.683881018045501,
0,
3.8589405049999987
],
[
2.227960339348502,
6.301623456672024,
3.8589405049999983
],
[
0,
0,
7.717881009999999
]
] | [
55,
55,
11,
66,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.502751 | 5.2998 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Dy",
"Na"
] |
mp-29889 | mp-29889 | Tl2PdCl4 | # generated using pymatgen
data_Tl2PdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25191000
_cell_length_b 7.25191000
_cell_length_c 4.33692100
_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_Tl2PdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25191000
_cell_length_b 7.25191000
_cell_length_c 4.33692100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1684604999999992,
7.25191,
3.6259550000000003
],
[
2.1684604999999997,
3.625955,
3.5480561975024047e-16
],
[
0,
0,
0
],
[
-3.4307812236514293e-16,
5.602890933189999,
5.60289093319
],
[
-3.4307812236514303e-16,
5.602890933189999,
1.64901... | [
[
4.336921,
0,
2.655598210402469e-16
],
[
-4.440514184602341e-16,
7.25191,
4.440514184602341e-16
],
[
0,
0,
7.25191
]
] | [
81,
81,
46,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.180429 | 1.4414 | 0 | 123 | 123 | [
"Tl",
"Pd",
"Cl"
] |
mp-1104248 | mp-1104248 | CdH6C2I2(NO)2 | # generated using pymatgen
data_CdH6C2I2(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27601342
_cell_length_b 7.90087794
_cell_length_c 8.44492046
_cell_angle_alpha 115.20070151
_cell_angle_beta 95.04882451
_cell_angle_gamma 92.13312673
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CdH6C2I2(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27601342
_cell_length_b 7.90087794
_cell_length_c 8.44492046
_cell_angle_alpha 115.20070151
_cell_angle_beta 95.04882451
_cell_angle_gamma 92.13312673
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.8334919248105384,
3.562148234218828,
2.35224689841577
],
[
2.469844843654644,
2.62168410601331,
-1.2132695346598121
],
[
1.1971390059664329,
4.502612362424347,
5.917763331491352
],
[
3.2264315648148463,
1.0800005988363381,
6.837343931174793
],
[
... | [
[
4.259422773449833,
0,
-0.3763089223457637
],
[
-0.5924389238287561,
7.124296468437656,
-3.364117740822697
],
[
0,
0,
8.44492046
]
] | [
48,
1,
1,
1,
1,
1,
1,
6,
6,
53,
53,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.740839 | 2.7741 | 0.072606 | 2 | 2 | [
"C",
"Cd",
"H",
"I",
"N",
"O"
] |
mp-12944 | mp-12944 | HoAsO4 | # generated using pymatgen
data_HoAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95236505
_cell_length_b 5.95236505
_cell_length_c 5.95236505
_cell_angle_alpha 106.48982294
_cell_angle_beta 106.48982294
_cell_angle_gamma 115.61424409
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HoAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12374000
_cell_length_b 7.12374000
_cell_length_c 6.34249600
_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
],
[
3.484712636532326,
1.1842609607961032,
1.2866332786652854
],
[
-0.960952636295949,
3.5527828823883096,
1.2866332791201787
],
[
1.2618800001181885,
2.3685219215922064,
4.262815803892732
],
[
1.1326896227094445,
4.074321935435227,
... | [
[
5.707545272946463,
0,
-1.6895492465621618
],
[
-3.1837852727100873,
4.737043843184413,
-1.6895492456523735
],
[
0,
0,
5.95236505
]
] | [
67,
67,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.851943 | 3.6297 | 0 | 141 | 141 | [
"As",
"Ho",
"O"
] |
mp-7597 | mp-7597 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25321158
_cell_length_b 7.25321158
_cell_length_c 7.25321124
_cell_angle_alpha 27.85374523
_cell_angle_beta 27.85374523
_cell_angle_gamma 27.85374719
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49145384
_cell_length_b 3.49145384
_cell_length_c 20.90241471
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3233774907699853,
1.9974421992690772,
8.357446505219905
],
[
2.0648512988067393,
1.2410329945685965,
6.179494902814613
],
[
1.262106119295042,
0.7585608404814609,
2.1635148264298576
]
] | [
[
3.388817949322945,
0,
0.8403342623406953
],
[
1.5902186734818158,
2.992539333770419,
0.8403342623406953
],
[
0,
0,
7.25321124
]
] | [
41,
34,
34
] | [
1,
1,
1
] | -1.155055 | 0 | 0.000949 | 160 | 160 | [
"Nb",
"Se"
] |
mp-29621 | mp-29621 | Ba5Bi3 | # generated using pymatgen
data_Ba5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30841006
_cell_length_b 10.30841006
_cell_length_c 8.01216700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30841006
_cell_length_b 10.30841006
_cell_length_c 8.01216700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
8.012167000000002,
5.951563300868444,
3.8433519435361886e-8
],
[
4.006083500000001,
2.975781650434222,
5.154205049216761
],
[
8.012167000000002,
2.975781650434222,
5.154205049216761
],
[
4.006083500000003,
5.951563300868444,
3.8433518991272676e-8
],
... | [
[
8.012167,
0,
4.906037335392026e-16
],
[
3.4178953445080914e-15,
8.927344951302665,
-5.154204972349721
],
[
0,
0,
10.30841006
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.89551 | 0 | 0 | 193 | 193 | [
"Ba",
"Bi"
] |
mp-1223069 | mp-1223069 | La4Se7S | # generated using pymatgen
data_La4Se7S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25402700
_cell_length_b 8.51896967
_cell_length_c 8.60314685
_cell_angle_alpha 89.78314253
_cell_angle_beta 89.98625404
_cell_angle_gamma 89.89368727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La4Se7S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25402700
_cell_length_b 8.51896967
_cell_length_c 8.60314685
_cell_angle_alpha 89.78314253
_cell_angle_beta 89.98625404
_cell_angle_gamma 89.89368727
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1813803926113786,
5.34152543536583,
6.1967747502194905
],
[
3.334213105038452,
7.383819526470112,
2.4292625216591937
],
[
3.063694248118015,
3.226982604239543,
2.411005752371967
],
[
0.9514093314745119,
1.0806131851257297,
6.23170563572952
],
[
... | [
[
4.254026877573585,
0,
0.001020593225486589
],
[
0.015799265200311604,
8.518894000943876,
0.032243174184606635
],
[
0,
0,
8.60314685
]
] | [
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
16
] | [
1,
1,
1
] | -2.089588 | 0.1486 | 0.004232 | 1 | 1 | [
"La",
"S",
"Se"
] |
mp-6388 | mp-6388 | Ca4SmB3O10 | # generated using pymatgen
data_Ca4SmB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05494625
_cell_length_b 9.05494625
_cell_length_c 3.60416162
_cell_angle_alpha 84.91632941
_cell_angle_beta 84.91632941
_cell_angle_gamma 126.39161917
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca4SmB3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16652600
_cell_length_b 16.16403599
_cell_length_c 3.60416162
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.33238290
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.084134215058426,
3.959446076446239,
5.536764172836014
],
[
3.550918688391914,
6.569012826340298,
9.344603893064608
],
[
1.789422808467916,
3.375143177000902,
8.846752810321771
],
[
1.4994276890399674,
1.75392039748897,
3.051630679760969
],
[
1.... | [
[
3.58998414571331,
0,
0.31936627343553453
],
[
1.2834538742280264,
7.1751712975579975,
3.682636263242162
],
[
0,
0,
9.05494625
]
] | [
20,
20,
20,
20,
62,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.375311 | 4.384 | 0 | 8 | 8 | [
"B",
"Ca",
"O",
"Sm"
] |
mp-2997 | mp-2997 | ThB2C | # generated using pymatgen
data_ThB2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43838713
_cell_length_b 5.43838713
_cell_length_c 5.43838724
_cell_angle_alpha 75.98962524
_cell_angle_beta 75.98962524
_cell_angle_gamma 75.98961362
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThB2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69563447
_cell_length_b 6.69563447
_cell_length_c 11.47562311
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.991160405451326,
1.6344086264367625,
2.5490443497021076
],
[
4.313910811260758,
3.540997010738194,
5.522583689620215
],
[
0,
0,
0
],
[
1.69663045655247,
2.5877028185874784,
5.173079560946933
],
[
3.4363067914540175,
4.015685215779881,
2... | [
[
5.276605471223495,
0,
1.3166203996611612
],
[
1.0284657454885895,
5.175405637174957,
1.3166203996611612
],
[
0,
0,
5.43838724
]
] | [
90,
90,
90,
5,
5,
5,
5,
5,
5,
6,
6,
6
] | [
1,
1,
1
] | -0.523941 | 0 | 0 | 166 | 166 | [
"Th",
"B",
"C"
] |
mp-556653 | mp-556653 | Cd2BiAsO6 | # generated using pymatgen
data_Cd2BiAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52959588
_cell_length_b 7.52959588
_cell_length_c 5.52824700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.13012967
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cd2BiAsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83773000
_cell_length_b 12.19318600
_cell_length_c 5.52824700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.391905701073,
1.4186238929014638,
2.5995901481924415
],
[
3.3919057010729996,
4.243799897725295,
4.6473029224342595
],
[
0.6277822010729989,
5.737144322330208,
2.586974497275437
],
[
0.6277822010729996,
2.911968317506376,
0.5392617230336185
],
[
... | [
[
5.528247,
0,
3.385074996722979e-16
],
[
-4.3816443201119175e-16,
7.155768215231672,
-2.3430312345321216
],
[
0,
0,
7.52959588
]
] | [
48,
48,
48,
48,
83,
83,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.657396 | 2.0633 | 0 | 36 | 36 | [
"As",
"Bi",
"Cd",
"O"
] |
mp-3289 | mp-3289 | LaMgNi4 | # generated using pymatgen
data_LaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03597914
_cell_length_b 5.03597914
_cell_length_c 5.03597914
_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_LaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12195000
_cell_length_b 7.12195000
_cell_length_c 7.12195000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.36128586816851,
3.0838948120750125,
7.5539687099999995
],
[
4.342072950157272,
1.54874019834357,
5.035979139999999
],
[
2.9075210045884274,
3.5775030156957386,
5.035979139999999
],
[
2.190245031804006,
1.54874019834357,
6.2... | [
[
4.361285868168511,
0,
2.5179895699999997
],
[
1.453761956056169,
4.11185974943335,
2.51798957
],
[
0,
0,
5.035979139999999
]
] | [
57,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.311635 | 0 | 0 | 216 | 216 | [
"La",
"Mg",
"Ni"
] |
mp-1073 | mp-1073 | CaCd | # generated using pymatgen
data_CaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85826600
_cell_length_b 3.85826600
_cell_length_c 3.85826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85826600
_cell_length_b 3.85826600
_cell_length_c 3.85826600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.9291329999999998,
1.929133,
1.9291330000000002
]
] | [
[
3.858266,
0,
2.362506553579531e-16
],
[
-2.362506553579531e-16,
3.858266,
2.362506553579531e-16
],
[
0,
0,
3.858266
]
] | [
20,
48
] | [
1,
1,
1
] | -0.354102 | 0 | 0 | 221 | 221 | [
"Ca",
"Cd"
] |
mp-1206790 | mp-1206790 | Y2CoGe6 | # generated using pymatgen
data_Y2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07886900
_cell_length_b 4.00705500
_cell_length_c 10.93652337
_cell_angle_alpha 100.55597694
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00705500
_cell_length_b 21.50287599
_cell_length_c 4.07886900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0622085346354173,
2.0394345,
5.496055450998096
],
[
0.4485456378059022,
2.0394345,
2.406999027109875
],
[
2.184143793991052,
1.2649513273187804e-32,
0.7841367490697103
],
[
1.9699987641980983,
2.0394345,
-0.3650090042267997
],
[
1.5105611244905... | [
[
3.9392411940869323,
0,
-0.734076690703064
],
[
-2.4975869324956826e-16,
4.078869,
2.4975869324956826e-16
],
[
0,
0,
10.93652337
]
] | [
39,
39,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.479947 | 0 | 0.022275 | 38 | 38 | [
"Co",
"Ge",
"Y"
] |
mp-23225 | mp-23225 | BBr3 | # generated using pymatgen
data_BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00012022
_cell_length_b 7.00012022
_cell_length_c 8.24361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00012022
_cell_length_b 7.00012022
_cell_length_c 8.24361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.500060001548051,
2.0207606675599585,
6.182713500000001
],
[
7.771516762309325e-16,
4.041521335119918,
2.060904500000001
],
[
5.407316197651616,
1.9080365752414616,
6.182713500000002
],
[
0.856006174518606,
2.333426903369508,
2.060904500000001
],
[
... | [
[
7.0001200030961,
0,
1.9829726082872326e-15
],
[
-3.5000600015480487,
6.062282002679876,
4.286337410534833e-16
],
[
0,
0,
8.243618
]
] | [
5,
5,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.927518 | 3.867 | 0 | 176 | 176 | [
"B",
"Br"
] |
mp-28888 | mp-28888 | Cu(PtS2)2 | # generated using pymatgen
data_Cu(PtS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99459700
_cell_length_b 6.27953400
_cell_length_c 6.45463876
_cell_angle_alpha 64.78391502
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu(PtS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27953400
_cell_length_b 6.99459700
_cell_length_c 6.45463876
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21608498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1626215541671785,
2.0804483624545442,
3.9445266973711076e-16
],
[
0.3670214450445911,
3.759111638596755,
3.8529052577906e-16
],
[
-5.185689395506628e-33,
1.1012125339948494e-32,
5.257160088991
],
[
-1.978349549615079e-32,
4.2011450252823105e-32,
1.7374... | [
[
6.279534,
0,
3.845105606618488e-16
],
[
-2.7498910007882302,
5.839560001051299,
3.9523263485432203e-16
],
[
0,
0,
6.994597
]
] | [
29,
29,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.611433 | 0.242 | 0 | 10 | 10 | [
"Cu",
"Pt",
"S"
] |
mp-1215927 | mp-1215927 | YEr(SnPd2)2 | # generated using pymatgen
data_YEr(SnPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28866580
_cell_length_b 8.28866580
_cell_length_c 8.28866616
_cell_angle_alpha 33.72511180
_cell_angle_beta 33.72511180
_cell_angle_gamma 33.72511299
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_YEr(SnPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80869997
_cell_length_b 4.80869997
_cell_length_c 23.42961926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.3457550451726092,
2.050095974933652,
5.539225854164252
],
[
0,
0,
0
],
[
1.6731251084596475,
1.0251996945689712,
2.768796107203655
],
[
5.018384981885572,
3.0749922552983335,
8.30965560112485
],
[
4.185593093591657,
2.5647028661775977,
... | [
[
4.60194189976714,
0,
1.3948927741642527
],
[
2.089568190578079,
4.1001919498673045,
1.3948927741642527
],
[
0,
0,
8.28866616
]
] | [
39,
68,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.880307 | 0 | 0.001941 | 166 | 166 | [
"Er",
"Pd",
"Sn",
"Y"
] |
mp-19919 | mp-19919 | GdSn3 | # generated using pymatgen
data_GdSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74297800
_cell_length_b 4.74297800
_cell_length_c 4.74297800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74297800
_cell_length_b 4.74297800
_cell_length_c 4.74297800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.371489,
0,
2.371489
],
[
-1.4521182065315786e-16,
2.371489,
2.371489
],
[
2.371489,
2.371489,
2.904236413063157e-16
]
] | [
[
4.742978,
0,
2.904236413063157e-16
],
[
-2.904236413063157e-16,
4.742978,
2.904236413063157e-16
],
[
0,
0,
4.742978
]
] | [
64,
50,
50,
50
] | [
1,
1,
1
] | -0.463096 | 0 | 0 | 221 | 221 | [
"Gd",
"Sn"
] |
mp-1206511 | mp-1206511 | Cs2ZrI6 | # generated using pymatgen
data_Cs2ZrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54561172
_cell_length_b 8.54561172
_cell_length_c 8.54561172
_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_Cs2ZrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08531999
_cell_length_b 12.08531999
_cell_length_c 12.08531999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.4007168403980295,
5.233097063486928,
12.81841758
],
[
2.46690561346601,
1.7443656878289755,
4.272805860000002
],
[
0,
0,
0
],
[
3.6432150185686876,
5.3139100370726675,
6.310233515058962
],
[
6.224407435295353,
1.663552714243235,
10.7809... | [
[
7.400716840398031,
0,
4.272805860000001
],
[
2.4669056134660083,
6.977462751315902,
4.272805860000002
],
[
0,
0,
8.545611719999998
]
] | [
55,
55,
40,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.511235 | 1.8482 | 0 | 225 | 225 | [
"Cs",
"I",
"Zr"
] |
mp-1114537 | mp-1114537 | KRb2ErCl6 | # generated using pymatgen
data_KRb2ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93187274
_cell_length_b 7.93187274
_cell_length_c 7.93187274
_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_KRb2ErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21736200
_cell_length_b 11.21736200
_cell_length_c 11.21736200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.579468861616854,
3.2381734862819163,
7.931872739999999
],
[
2.2897344308084255,
1.619086743140961,
3.9659363700000005
],
[
6.869203292425282,
4.857260229422875,
11.89780911
],
[
0,
0,
0
],
[
3.355642444100643,
4.96892540392382,
5.812143... | [
[
6.869203292425282,
0,
3.965936370000001
],
[
2.2897344308084286,
6.4763469725638325,
3.9659363700000005
],
[
0,
0,
7.93187274
]
] | [
19,
37,
37,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.473418 | 4.8947 | 0.030269 | 225 | 225 | [
"Cl",
"Er",
"K",
"Rb"
] |
mp-1517277 | mp-1517277 | BaEuHfZrO6 | # generated using pymatgen
data_BaEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93604208
_cell_length_b 5.93604208
_cell_length_c 5.93604208
_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_BaEuHfZrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39483122
_cell_length_b 8.39483122
_cell_length_c 8.39483122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.713587746404474,
1.2116895156407796,
2.9680210400000027
],
[
5.140763239213419,
3.635068546922332,
8.90406312
],
[
0,
0,
0
],
[
3.4271754928089466,
2.4233790312815557,
5.936042080000001
],
[
2.563710451151182,
3.6445030038290143,
4.4404... | [
[
5.1407632392134195,
0,
2.9680210399999996
],
[
1.7135877464044722,
4.846758062563108,
2.9680210399999996
],
[
0,
0,
5.93604208
]
] | [
56,
63,
72,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.669014 | 0.4266 | 0.044046 | 216 | 216 | [
"Ba",
"Eu",
"Hf",
"O",
"Zr"
] |
mp-1111144 | mp-1111144 | K2RbGaF6 | # generated using pymatgen
data_K2RbGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42639007
_cell_length_b 6.42639007
_cell_length_c 6.42639007
_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_K2RbGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08828799
_cell_length_b 9.08828799
_cell_length_c 9.08828799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8551390184160215,
1.3117813799657216,
3.2131950349999996
],
[
5.565417055248058,
3.935344139897167,
9.639585105
],
[
3.7102780368320394,
2.6235627599314446,
6.426390070000001
],
[
0,
0,
0
],
[
2.640456467691889,
4.13651893232871,
4.5734... | [
[
5.565417055248058,
0,
3.2131950349999996
],
[
1.8551390184160188,
5.247125519862889,
3.2131950350000005
],
[
0,
0,
6.42639007
]
] | [
19,
19,
37,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.00984 | 5.5929 | 0.050965 | 225 | 225 | [
"F",
"Ga",
"K",
"Rb"
] |
mp-1184980 | mp-1184980 | Li2CeGa | # generated using pymatgen
data_Li2CeGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78188032
_cell_length_b 4.78188032
_cell_length_c 4.78188032
_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_Li2CeGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76260000
_cell_length_b 6.76260000
_cell_length_c 6.76260000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3804099449922862,
0.9760972329213948,
2.3909401599999995
],
[
4.141229834976859,
2.9282916987641845,
7.1728204799999995
],
[
2.7608198899845724,
1.9521944658427897,
4.781880319999999
],
[
0,
0,
0
]
] | [
[
4.141229834976859,
0,
2.39094016
],
[
1.3804099449922858,
3.9043889316855793,
2.39094016
],
[
0,
0,
4.781880319999999
]
] | [
3,
3,
58,
31
] | [
1,
1,
1
] | -0.166937 | 0 | 0.06955 | 225 | 225 | [
"Ce",
"Ga",
"Li"
] |
mp-4458 | mp-4458 | Th(MnSi)2 | # generated using pymatgen
data_Th(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93788647
_cell_length_b 5.93788647
_cell_length_c 5.93788647
_cell_angle_alpha 140.81979513
_cell_angle_beta 140.81979513
_cell_angle_gamma 56.61064632
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98181400
_cell_length_b 3.98181400
_cell_length_c 10.45582600
_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
],
[
2.6947129697114884,
0.9302792703067486,
1.6338854811107328
],
[
0.5814824359598729,
2.7908378109202454,
1.6338854812224022
],
[
1.2342804095234399,
1.4019010914156202,
3.46815779237205
],
[
2.041914996147921,
2.3192159898113736,
... | [
[
3.751328236587296,
0,
-1.335057753945103
],
[
-0.4751328309159348,
3.7211170812269936,
-1.3350577537217632
],
[
0,
0,
5.9378864700000005
]
] | [
90,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.591001 | 0 | 0 | 139 | 139 | [
"Mn",
"Si",
"Th"
] |
mp-1147657 | mp-1147657 | K(AuO2)2 | # generated using pymatgen
data_K(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96950300
_cell_length_b 6.96950300
_cell_length_c 5.59119800
_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_K(AuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96950300
_cell_length_b 6.96950300
_cell_length_c 5.59119800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1337948851494684e-16,
3.4847514999999993,
2.1337948851494686e-16
],
[
2.7955989999999993,
6.969503,
3.4847515
],
[
-4.2675897702989367e-16,
6.969503,
5.53852464404
],
[
1.477625686067988e-32,
5.191433206511265e-34,
1.43097835596
],
[
2.7955989... | [
[
5.591198,
0,
3.4236213670495414e-16
],
[
-4.2675897702989377e-16,
6.969503,
4.2675897702989377e-16
],
[
0,
0,
6.969503
]
] | [
19,
19,
79,
79,
79,
79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.765973 | 0 | 0.054281 | 131 | 131 | [
"Au",
"K",
"O"
] |
mp-867904 | mp-867904 | AlGeRu2 | # generated using pymatgen
data_AlGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26100566
_cell_length_b 4.26100566
_cell_length_c 4.26100566
_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_AlGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02597199
_cell_length_b 6.02597199
_cell_length_c 6.02597199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4600927648195183,
1.7395482763518446,
4.2610056599999995
],
[
0,
0,
0
],
[
3.690139147229278,
2.6093224145277665,
6.39150849
],
[
1.2300463824097596,
0.8697741381759221,
2.1305028300000006
]
] | [
[
3.6901391472292793,
0,
2.1305028299999997
],
[
1.2300463824097587,
3.4790965527036883,
2.13050283
],
[
0,
0,
4.2610056599999995
]
] | [
13,
32,
44,
44
] | [
1,
1,
1
] | -0.495406 | 0 | 0 | 225 | 225 | [
"Al",
"Ge",
"Ru"
] |
mp-1101606 | mp-1101606 | YAgSe2 | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35836738
_cell_length_b 7.35836738
_cell_length_c 7.35836738
_cell_angle_alpha 134.30305203
_cell_angle_beta 134.30305203
_cell_angle_gamma 66.61504954
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71444000
_cell_length_b 5.71444000
_cell_length_c 12.29929400
_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
],
[
3.715805858470101,
1.2955989432931265,
1.460293083070892
],
[
2.1655554133955897,
2.5911978865862535,
-2.218890606805397
],
[
0.6153049683210778,
3.88679682987938,
1.4602930833183163
],
[
3.3177348399818865,
3.9698395397486967,
... | [
[
5.266056303544612,
0,
-2.21889060705282
],
[
-0.9349454767534336,
5.182395773172506,
-2.2188906065579728
],
[
0,
0,
7.35836738
]
] | [
39,
39,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.408212 | 0.4842 | 0.040876 | 141 | 141 | [
"Ag",
"Se",
"Y"
] |
mp-19180 | mp-19180 | VFeMoO7 | # generated using pymatgen
data_VFeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65362600
_cell_length_b 6.81231286
_cell_length_c 8.05014958
_cell_angle_alpha 95.73877650
_cell_angle_beta 90.17631854
_cell_angle_gamma 101.41301049
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VFeMoO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65362600
_cell_length_b 6.81231286
_cell_length_c 8.05014958
_cell_angle_alpha 95.73877650
_cell_angle_beta 90.17631854
_cell_angle_gamma 101.41301049
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8848536778000855,
5.0545996064680585,
2.1731242434687217
],
[
1.418622926272709,
1.5877465778135762,
5.178442561939898
],
[
0.03797760118981323,
4.593713774125493,
4.319884781588013
],
[
4.265499002882981,
2.048632410156142,
3.0316820238206055
],
[... | [
[
5.653599230057744,
0,
-0.017398096633841856
],
[
-1.3501226259849495,
6.642346184281634,
-0.6811846779575381
],
[
0,
0,
8.05014958
]
] | [
23,
23,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021507 | 2.0498 | 0.014219 | 2 | 2 | [
"Fe",
"Mo",
"O",
"V"
] |
mp-547094 | mp-547094 | RuO4 | # generated using pymatgen
data_RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43216677
_cell_length_b 5.43216677
_cell_length_c 8.96843857
_cell_angle_alpha 66.06179768
_cell_angle_beta 66.06179768
_cell_angle_gamma 51.01086641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ru... | # generated using pymatgen
data_RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80554401
_cell_length_b 4.67814600
_cell_length_c 8.96843857
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.71568462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
4.98085275187427,
3.6555416776181406,
3.9573125166521206
],
[
1.6104931315793336,
1.2185138925393801,
6.898557469592743
],
[
1.8223769798476923,
3.372256693825015,
1.6142147551705202
],
[
4.579743697160669,
4.723188928094434,
8.609753912273485
],
[
... | [
[
4.492702031288186,
0,
1.3041006410719211
],
[
2.098643852165418,
4.874055570157521,
1.1609100300527082
],
[
0,
0,
8.390859315120233
]
] | [
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.18101 | 2.3971 | 0.000966 | 15 | 15 | [
"O",
"Ru"
] |
mp-1025427 | mp-1025427 | Ta2GaC | # generated using pymatgen
data_Ta2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12914023
_cell_length_b 3.12914023
_cell_length_c 13.62534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000491
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12914023
_cell_length_b 3.12914023
_cell_length_c 13.62534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5645699988860156,
0.9033049994074395,
5.5851226532870015
],
[
1.0624316249829734e-16,
1.8066099988148792,
8.040218346713
],
[
1.0624316249829734e-16,
1.8066099988148792,
12.397793153287001
],
[
1.5645699988860156,
0.9033049994074395,
1.2275478467130003... | [
[
3.1291399977720307,
0,
8.864132186781776e-16
],
[
-1.5645699988860151,
2.7099149982223185,
1.9160457833763562e-16
],
[
0,
0,
13.625341
]
] | [
73,
73,
73,
73,
31,
31,
6,
6
] | [
1,
1,
1
] | -0.516784 | 0 | 0 | 194 | 194 | [
"C",
"Ga",
"Ta"
] |
mp-1147580 | mp-1147580 | Sr2CuSeO2 | # generated using pymatgen
data_Sr2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95138800
_cell_length_b 3.95138800
_cell_length_c 6.98668500
_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_Sr2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95138800
_cell_length_b 3.95138800
_cell_length_c 6.98668500
_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,
1.6944457796249999
],
[
0,
0,
5.2922392203749995
],
[
1.9756939999999998,
1.975694,
2.419527333194631e-16
],
[
1.9756939999999998,
1.975694,
3.4933425000000002
],
[
-1.2097636665973155e-16,
1.975694,
1.2097636665973155e-16
],
[
... | [
[
3.951388,
0,
2.419527333194631e-16
],
[
-2.419527333194631e-16,
3.951388,
2.419527333194631e-16
],
[
0,
0,
6.986685
]
] | [
38,
38,
29,
34,
8,
8
] | [
1,
1,
1
] | -2.134012 | 0 | 0.049632 | 123 | 123 | [
"Cu",
"O",
"Se",
"Sr"
] |
mp-1183708 | mp-1183708 | CrSnRh2 | # generated using pymatgen
data_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46076333
_cell_length_b 4.46076333
_cell_length_c 4.46076333
_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_CrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30847200
_cell_length_b 6.30847200
_cell_length_c 6.30847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.575422909366712,
1.8210990036363885,
4.460763329999999
],
[
0,
0,
0
],
[
3.863134364050067,
2.7316485054545834,
6.691144994999999
],
[
1.2877114546833555,
0.9105495018181945,
2.2303816649999995
]
] | [
[
3.863134364050067,
0,
2.2303816649999995
],
[
1.287711454683355,
3.642198007272778,
2.2303816649999995
],
[
0,
0,
4.46076333
]
] | [
24,
50,
45,
45
] | [
1,
1,
1
] | -0.272316 | 0 | 0.017585 | 225 | 225 | [
"Cr",
"Rh",
"Sn"
] |
mp-1087485 | mp-1087485 | YInPd | # generated using pymatgen
data_YInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81908144
_cell_length_b 7.81908144
_cell_length_c 3.77203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81908144
_cell_length_b 7.81908144
_cell_length_c 3.77203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8860155000000016,
4.001801091388454,
-2.3104411580654194
],
[
1.8860155000000012,
2.7697223933417865,
1.5990996638627313
],
[
1.8860155,
3.990679517691629e-16,
4.620881654003999
],
[
6.75572941007035e-16,
1.7645574472684293,
6.800313625499424
],
[
... | [
[
3.772031,
0,
2.309702845217295e-16
],
[
2.592524285768694e-15,
6.77152348473024,
-3.9095412801986877
],
[
0,
0,
7.819081439999999
]
] | [
39,
39,
39,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.822387 | 0 | 0 | 189 | 189 | [
"In",
"Pd",
"Y"
] |
mp-1105686 | mp-1105686 | HoSiPd2 | # generated using pymatgen
data_HoSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53923400
_cell_length_b 6.97998300
_cell_length_c 7.34132900
_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_HoSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53923400
_cell_length_b 6.97998300
_cell_length_c 7.34132900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.969297393212,
5.23498725,
0.20424311410900042
],
[
0.8003196067879997,
5.23498725,
3.8749076141090004
],
[
3.569936606788,
1.74499575,
7.1370858858910005
],
[
4.738914393212,
1.74499575,
3.4664213858910005
],
[
3.57366451127,
5.23498725,
... | [
[
5.539234,
0,
3.391802593914095e-16
],
[
-4.2740069195264696e-16,
6.979983,
4.2740069195264696e-16
],
[
0,
0,
7.341329
]
] | [
67,
67,
67,
67,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.98804 | 0 | 0 | 62 | 62 | [
"Ho",
"Pd",
"Si"
] |
mp-28667 | mp-28667 | Ta(NiTe)2 | # generated using pymatgen
data_Ta(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57647700
_cell_length_b 6.47133700
_cell_length_c 18.02380700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ta(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57647700
_cell_length_b 6.47133700
_cell_length_c 18.02380700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8941192499999997,
5.861607627860001,
13.064466384915
],
[
2.68235775,
0.60972937214,
4.959340615085
],
[
0.8941192499999999,
2.6259391278599997,
13.971244115085002
],
[
2.6823577499999995,
3.84539787214,
4.052562884915001
],
[
0.894119249999999... | [
[
3.576477,
0,
2.1899605551370642e-16
],
[
-3.9625510716269175e-16,
6.471337,
3.9625510716269175e-16
],
[
0,
0,
18.023807
]
] | [
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.538079 | 0 | 0.00362 | 62 | 62 | [
"Ni",
"Ta",
"Te"
] |
mp-815 | mp-815 | GaNi3 | # generated using pymatgen
data_GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57437600
_cell_length_b 3.57437600
_cell_length_c 3.57437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57437600
_cell_length_b 3.57437600
_cell_length_c 3.57437600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
1.787188,
0,
1.787188
],
[
-1.0943370318372799e-16,
1.787188,
1.787188
],
[
1.787188,
1.787188,
2.1886740636745598e-16
]
] | [
[
3.574376,
0,
2.1886740636745598e-16
],
[
-2.1886740636745598e-16,
3.574376,
2.1886740636745598e-16
],
[
0,
0,
3.574376
]
] | [
31,
28,
28,
28
] | [
1,
1,
1
] | -0.290206 | 0 | 0 | 221 | 221 | [
"Ga",
"Ni"
] |
mp-18793 | mp-18793 | LiCrO2 | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16527205
_cell_length_b 5.12680601
_cell_length_c 5.88882446
_cell_angle_alpha 90.00033279
_cell_angle_beta 89.99939032
_cell_angle_gamma 109.18494685
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95024383
_cell_length_b 2.95024383
_cell_length_c 14.63526186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5634030049567604,
1.180641866185693e-17,
4.415850020312348
],
[
2.56340813176277,
1.917513448385949e-16,
1.4715320115334858
],
[
5.126800883107511,
2.5793063310818268e-22,
2.9452252215544577
],
[
5.126800883107511,
2.5793063310818268e-22,
0.00071877036... | [
[
5.126806009913521,
0,
0.00002977793105516616
],
[
1.6974040675006088,
4.878406991951637,
0.00005496326413962946
],
[
0,
0,
5.88882446
]
] | [
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.408622 | 3.1879 | 0 | 166 | 166 | [
"Li",
"Cr",
"O"
] |
mp-1520937 | mp-1520937 | SrEuYSbO6 | # generated using pymatgen
data_SrEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93186827
_cell_length_b 5.93186827
_cell_length_c 5.93186827
_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_SrEuYSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38892856
_cell_length_b 8.38892856
_cell_length_c 8.38892856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7123828712409501,
1.2108375402421674,
2.9659341350000012
],
[
5.137148613722849,
3.6325126207264993,
8.897802405
],
[
3.4247657424819,
2.4216750804843334,
5.931868270000001
],
[
0,
0,
0
],
[
2.52495323683772,
3.69420212955925,
4.3733472... | [
[
5.137148613722849,
0,
2.9659341350000004
],
[
1.71238287124095,
4.843350160968665,
2.9659341350000004
],
[
0,
0,
5.93186827
]
] | [
38,
63,
39,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.012793 | 0.3462 | 0.066137 | 216 | 216 | [
"Eu",
"O",
"Sb",
"Sr",
"Y"
] |
mp-1070124 | mp-1070124 | LaSi3Rh | # generated using pymatgen
data_LaSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80764916
_cell_length_b 5.80764916
_cell_length_c 5.80764916
_cell_angle_alpha 136.76401157
_cell_angle_beta 136.76401157
_cell_angle_gamma 62.80134704
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaSi3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27926800
_cell_length_b 4.27926800
_cell_length_c 9.91417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.351739605610088,
3.926847314391958,
2.6501172244667397
],
[
1.3852476738604218,
1.6229351763369968,
3.4955284684189665
],
[
0.5644876552133151,
2.991784323011439,
1.4244259030980355
],
[
2.8660087448380187,
1.0273332579084098,
1.42442590309415
],
[... | [
[
3.9782678309754744,
0,
-1.5765531045335046
],
[
-0.6247743482739331,
3.928902130206057,
-1.5765531045257328
],
[
0,
0,
5.80764916
]
] | [
57,
14,
14,
14,
45
] | [
1,
1,
1
] | -0.838476 | 0 | 0 | 107 | 107 | [
"La",
"Rh",
"Si"
] |
mp-1305204 | mp-1305204 | Mn2PO5 | # generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60179379
_cell_length_b 7.60136580
_cell_length_c 5.60258527
_cell_angle_alpha 64.47570075
_cell_angle_beta 93.70102689
_cell_angle_gamma 115.55167689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2PO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17439967
_cell_length_b 7.66272150
_cell_length_c 7.15315436
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.98644755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3681154698334637,
2.585429008591477,
9.255898295939824
],
[
-0.2314273755184255,
2.587145802124923,
8.206388353315804
],
[
-0.22963770583362936,
2.5862356947096026,
4.630618668041634
],
[
5.19079876884125,
0.001442727095877456,
5.677107873442413
],
... | [
[
5.192257051277425,
0,
2.102512872527166
],
[
-0.46259724389896584,
5.171064859777344,
2.1059567216668933
],
[
0,
0,
7.153154356244885
]
] | [
25,
25,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.385197 | 0.4336 | 0.028625 | 15 | 15 | [
"Mn",
"O",
"P"
] |
mp-15868 | mp-15868 | Co4SnSb12 | # generated using pymatgen
data_Co4SnSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96543320
_cell_length_b 7.96543320
_cell_length_c 7.96543320
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Co4SnSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19769000
_cell_length_b 9.19769000
_cell_length_c 9.19769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.754941221267334,
6.503748973227973,
-1.3275722005886057
],
[
1.877470610633667,
3.2518744866139864,
1.3275721997056973
],
[
-1.8774706106336672,
3.2518744866139864,
-1.3275721997056975
],
[
3.7549412212673343,
3.7660816201119857e-16,
-1.327572200588604... | [
[
7.509882442534669,
0,
-2.6551444011772087
],
[
-3.7549412212673348,
6.503748973227973,
-2.655144399411396
],
[
0,
0,
7.9654332
]
] | [
27,
27,
27,
27,
50,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.254114 | 0 | 0.058108 | 204 | 204 | [
"Co",
"Sb",
"Sn"
] |
mp-1887 | mp-1887 | MoP2 | # generated using pymatgen
data_MoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84205085
_cell_length_b 5.84205085
_cell_length_c 5.01065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.63175474
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15860600
_cell_length_b 11.24906399
_cell_length_c 5.01065900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.28504819691612837,
2.513391650331,
1.015171063008982
],
[
2.7559524636282564,
0.008062150330999999,
3.9730022616214233
],
[
1.3090200213359546,
3.104133314454,
4.66194580753888
],
[
1.7319806392084305,
0.5988038144540001,
0.32622751709152453
],
[
... | [
[
3.0410006605443844,
0,
-0.8538775253695955
],
[
8.057754227706086e-16,
5.010659,
3.0681437529844393e-16
],
[
0,
0,
5.842050850000001
]
] | [
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.515477 | 0 | 0 | 36 | 36 | [
"Mo",
"P"
] |
mp-1222917 | mp-1222917 | LaGd3(ClO)4 | # generated using pymatgen
data_LaGd3(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98511409
_cell_length_b 7.98511409
_cell_length_c 3.98599600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.12546757
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LaGd3(ClO)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96996600
_cell_length_b 13.83935801
_cell_length_c 3.98599600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.9859960000000023,
5.804017740917842,
2.093207367562846
],
[
3.985996000000001,
2.2913039084151894,
3.978708952451718
],
[
1.9929980000000012,
2.874147839326147,
0.9943279733281352
],
[
1.9929980000000025,
6.324053487118477,
-0.9924427075429052
],
[... | [
[
3.985996,
0,
2.440718621407077e-16
],
[
2.6442209150909316e-15,
6.906552090424914,
-3.9774233269091424
],
[
0,
0,
7.98511409
]
] | [
57,
64,
64,
64,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.504507 | 3.0777 | 0.005369 | 38 | 38 | [
"Cl",
"Gd",
"La",
"O"
] |
mp-753347 | mp-753347 | Li2MnNiO4 | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82086248
_cell_length_b 5.87966080
_cell_length_c 5.87964658
_cell_angle_alpha 90.19218154
_cell_angle_beta 60.34209851
_cell_angle_gamma 60.34171519
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2MnNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82086248
_cell_length_b 5.92035205
_cell_length_c 8.32901952
_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,
2.9398350492931606
],
[
0.849531916282714,
2.4127474515259126,
-1.4499894460929135
],
[
0.849531916282714,
2.4127474515259126,
1.4898338439070873
],
[
-1.6796192161602028,
2.4127474515259126,
2.929974306511568
],
[
-0.8301750678112608,
... | [
[
5.058302264885834,
0,
-2.8802809252089623
],
[
-3.3592451508107075,
4.825504554060934,
-0.019721525006234114
],
[
0,
0,
5.87964658
]
] | [
3,
3,
3,
3,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.908763 | 0.2557 | 0.030842 | 74 | 74 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-571465 | mp-571465 | PbIBr | # generated using pymatgen
data_PbIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51838900
_cell_length_b 8.95723100
_cell_length_c 10.87950200
_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_PbIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51838900
_cell_length_b 8.95723100
_cell_length_c 10.87950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3887917499999998,
5.814470059646999,
3.7628715977360008
],
[
1.1295972499999998,
3.142760940353,
7.1166304022640015
],
[
1.1295972499999996,
7.621376440353001,
9.202622597736001
],
[
3.38879175,
1.335854559647,
1.6768794022640003
],
[
1.1295972... | [
[
4.518389,
0,
2.766715313076305e-16
],
[
-5.484722136686723e-16,
8.957231,
5.484722136686723e-16
],
[
0,
0,
10.879502
]
] | [
82,
82,
82,
82,
53,
53,
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.06525 | 2.5906 | 0.036537 | 62 | 62 | [
"Br",
"I",
"Pb"
] |
mp-1025559 | mp-1025559 | TbFeSi2 | # generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53753264
_cell_length_b 8.53753264
_cell_length_c 3.97939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.90506970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99984800
_cell_length_b 16.59997200
_cell_length_c 3.97939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9845470000000005,
1.5255781286541312,
6.3313791474676195
],
[
0.9948490000000008,
2.362978880596187,
1.2691858292216533
],
[
2.9845470000000005,
2.921111245247904,
3.585519256340297
],
[
0.9948490000000005,
0.9674457640024142,
4.015045720348974
],
... | [
[
3.979396,
0,
2.4366772869698903e-16
],
[
6.253276601134278e-16,
3.8885570092503183,
-0.9369676633107281
],
[
0,
0,
8.53753264
]
] | [
65,
65,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.643888 | 0 | 0.042597 | 63 | 63 | [
"Fe",
"Si",
"Tb"
] |
mp-28166 | mp-28166 | K3BrO | # generated using pymatgen
data_K3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28132300
_cell_length_b 5.28132300
_cell_length_c 5.28132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_K3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28132300
_cell_length_b 5.28132300
_cell_length_c 5.28132300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
2.6406615
],
[
-1.6169388268033243e-16,
2.6406615,
1.6169388268033243e-16
],
[
2.6406615,
0,
1.6169388268033243e-16
],
[
2.6406615,
2.6406615,
2.6406615000000007
],
[
0,
0,
0
]
] | [
[
5.281323,
0,
3.2338776536066486e-16
],
[
-3.2338776536066486e-16,
5.281323,
3.2338776536066486e-16
],
[
0,
0,
5.281323
]
] | [
19,
19,
19,
35,
8
] | [
1,
1,
1
] | -1.576798 | 0.8913 | 0 | 221 | 221 | [
"K",
"Br",
"O"
] |
mp-7928 | mp-7928 | K2PtS2 | # generated using pymatgen
data_K2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24802175
_cell_length_b 6.24802175
_cell_length_c 6.24802175
_cell_angle_alpha 145.96811961
_cell_angle_beta 110.17441243
_cell_angle_gamma 80.00249199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2PtS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65681400
_cell_length_b 7.15184800
_cell_length_c 9.57235001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.062388250556247,
1.7513747672814974,
2.776560885638011
],
[
3.6870079791735515,
3.9779700395670465,
6.696394448300844
],
[
0,
0,
0
],
[
2.731966995622162,
4.4987216477511245,
3.5690655302688645
],
[
2.0174292341076367,
1.2306231590974195,
... | [
[
3.4967310400350766,
0,
1.0701218067440788
],
[
1.252665189694722,
5.729344806848544,
2.154811777218087
],
[
0,
0,
6.248021749976689
]
] | [
19,
19,
78,
16,
16
] | [
1,
1,
1
] | -1.133267 | 1.3642 | 0 | 71 | 71 | [
"K",
"Pt",
"S"
] |
mp-552056 | mp-552056 | PbCClO2 | # generated using pymatgen
data_PbCClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24401807
_cell_length_b 4.24401807
_cell_length_c 9.51729268
_cell_angle_alpha 86.48857519
_cell_angle_beta 86.48857519
_cell_angle_gamma 89.38686391
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PbCClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03397600
_cell_length_b 5.96974800
_cell_length_c 9.51729268
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.94258202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.29090250258143,
3.2680248710539055,
7.797443876406312
],
[
0.9746983189131557,
0.9679224302403369,
2.239720365340202
],
[
1.5841718644176424,
2.6704428414711208,
5.018582120873257
],
[
2.6814289570769434,
1.5655044598231205,
5.018582120873257
],
[
... | [
[
4.236050373674555,
0,
0.25993578087325653
],
[
0.02955044782003059,
4.235947301294242,
0.25993578087325653
],
[
0,
0,
9.51729268
]
] | [
82,
82,
6,
6,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.588043 | 2.9365 | 0.050592 | 12 | 12 | [
"C",
"Cl",
"O",
"Pb"
] |
mp-1227019 | mp-1227019 | Ce2Mn7Al10 | # generated using pymatgen
data_Ce2Mn7Al10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69652776
_cell_length_b 6.69974798
_cell_length_c 6.69652756
_cell_angle_alpha 82.94346600
_cell_angle_beta 83.47594997
_cell_angle_gamma 82.94346362
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Mn7Al10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99385919
_cell_length_b 8.91609271
_cell_length_c 6.69974798
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.47591421
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.518683200913517,
2.2781466674420807,
2.8558056744013482
],
[
4.745715778741655,
4.292495611217136,
5.362051079819258
],
[
0.3640346857573453,
3.2557667219753754,
0.43478405072138504
],
[
0.026574171928494674,
0.024036314371325248,
3.324734394551064
]... | [
[
6.645804337067467,
0,
0.8226595613410593
],
[
0.6648344328071603,
6.612466126911936,
0.8226592607123558
],
[
0,
0,
6.69974798
]
] | [
58,
58,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.295411 | 0 | 0.023136 | 8 | 8 | [
"Al",
"Ce",
"Mn"
] |
mp-568340 | mp-568340 | Ho5NiPb3 | # generated using pymatgen
data_Ho5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13947429
_cell_length_b 9.13947429
_cell_length_c 6.68361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000212
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13947429
_cell_length_b 9.13947429
_cell_length_c 6.68361600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.670904,
4.569341488206317e-16,
6.97333662800139
],
[
3.341808000000002,
5.276677828859992,
1.9524225472359885e-7
],
[
5.0127120000000005,
1.8759302033104175,
8.056405528411952
],
[
1.6709040000000006,
1.8759302033104166,
1.083068900410562
],
[
... | [
[
6.683616,
0,
4.092534470565018e-16
],
[
3.0303185354842764e-15,
7.9150167432899865,
-4.569736852136617
],
[
0,
0,
9.13947429
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.520027 | 0 | 0.004599 | 193 | 193 | [
"Ho",
"Ni",
"Pb"
] |
mp-542512 | mp-542512 | NaPr2RuO6 | # generated using pymatgen
data_NaPr2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00227200
_cell_length_b 5.58387700
_cell_length_c 9.72230425
_cell_angle_alpha 55.79267209
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaPr2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58387700
_cell_length_b 6.00227200
_cell_length_c 9.72230425
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.20732791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7916373596818187,
3.001136,
3.9796433049232873
],
[
2.6812448519305607,
5.572827445215999,
1.9975410985333666
],
[
0.11039250775125897,
2.5716914452159996,
1.9821022063899219
],
[
2.9020298674330767,
0.4294445547840008,
5.9... | [
[
5.5832747193636365,
0,
-0.0820107263954239
],
[
-3.6753315962058907e-16,
6.002272,
3.6753315962058907e-16
],
[
0,
0,
8.041297336241998
]
] | [
11,
11,
59,
59,
59,
59,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.716033 | 0.4899 | 0 | 14 | 14 | [
"Na",
"O",
"Pr",
"Ru"
] |
mp-1216174 | mp-1216174 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25759738
_cell_length_b 3.25707800
_cell_length_c 14.91631803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00660292
_cell_angle_gamma 60.00527401
_symmetry_Int_Tables_number 1
_chemical_formula_structural W... | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25759738
_cell_length_b 3.25759738
_cell_length_c 14.91631803
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6284049164239598,
0.9402050381409083,
3.8436012206883525
],
[
-0.0000016296028068751968,
1.8811069403405005,
11.072341395013636
],
[
1.628722481528648,
0.9407551939767123,
12.789096065889925
],
[
-1.063496033042392e-9,
1.8805567845046964,
2.12684654981... | [
[
3.257078,
0,
1.9943850736366313e-16
],
[
-1.6285390015955123,
2.821311978481407,
-0.00037541429800780037
],
[
0,
0,
14.91631803
]
] | [
74,
74,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.002837 | 1.5081 | 0.010255 | 164 | 164 | [
"S",
"Se",
"W"
] |
mp-1217098 | mp-1217098 | Ti4CuAg | # generated using pymatgen
data_Ti4CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95261000
_cell_length_b 2.95261000
_cell_length_c 11.28480200
_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_Ti4CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95261000
_cell_length_b 2.95261000
_cell_length_c 11.28480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.476305,
1.476305,
2.0483834046340004
],
[
0,
0,
7.371695343282
],
[
0,
0,
3.913106656718
],
[
1.476305,
1.476305,
9.236418595366
],
[
1.476305,
1.476305,
5.642401
],
[
0,
0,
0
]
] | [
[
2.95261,
0,
1.8079521928152333e-16
],
[
-1.8079521928152333e-16,
2.95261,
1.8079521928152333e-16
],
[
0,
0,
11.284802
]
] | [
22,
22,
22,
22,
29,
47
] | [
1,
1,
1
] | -0.087341 | 0 | 0.000127 | 123 | 123 | [
"Ag",
"Cu",
"Ti"
] |
mp-26231 | mp-26231 | LiNiP2O7 | # generated using pymatgen
data_LiNiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29673878
_cell_length_b 5.29673878
_cell_length_c 4.58207058
_cell_angle_alpha 81.51952263
_cell_angle_beta 81.51952263
_cell_angle_gamma 101.98167347
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiNiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66800800
_cell_length_b 8.23161200
_cell_length_c 4.58207058
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.54975746
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.043901905606698,
2.6062888231307917,
1.3476339436943006
],
[
3.6913169587984527,
4.489092346151063,
-1.0170784816892129
],
[
2.629130728821598,
0.013343175322325544,
2.6344017921073783
],
[
1.4921409591745605,
2.179791030242184,
4.528873645448607
],
... | [
[
4.531970997699957,
0,
-0.6757289960538839
],
[
-0.9537107228284837,
5.0928150085212,
-1.099596675922166
],
[
0,
0,
5.29673878
]
] | [
3,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.282875 | 0 | 0.066102 | 5 | 5 | [
"Li",
"Ni",
"O",
"P"
] |
mp-1186687 | mp-1186687 | Pr2IrRh | # generated using pymatgen
data_Pr2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05573429
_cell_length_b 5.05573429
_cell_length_c 5.05573429
_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_Pr2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14988800
_cell_length_b 7.14988800
_cell_length_c 7.14988800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.378394329924081,
3.0959923213980485,
7.583601435
],
[
1.4594647766413607,
1.0319974404660157,
2.5278671450000005
],
[
2.9189295532827204,
2.0639948809320323,
5.05573429
],
[
0,
0,
0
]
] | [
[
4.378394329924082,
0,
2.5278671450000005
],
[
1.4594647766413609,
4.127989761864065,
2.5278671450000005
],
[
0,
0,
5.05573429
]
] | [
59,
59,
77,
45
] | [
1,
1,
1
] | -0.571388 | 0 | 0.064952 | 225 | 225 | [
"Ir",
"Pr",
"Rh"
] |
mp-30656 | mp-30656 | TiGaNi | # generated using pymatgen
data_TiGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81172844
_cell_length_b 6.81172844
_cell_length_c 3.12565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000428
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81172844
_cell_length_b 6.81172844
_cell_length_c 3.12565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.562829,
3.466323864316324e-16,
4.140168545832001
],
[
1.5628290000000014,
3.585490982004294,
4.741644434920514
],
[
1.562829000000001,
2.3136386362982626,
1.3357801199130237
],
[
6.954416029496698e-32,
1.596265473544267e-16,
1.8673467993562802
],
[... | [
[
3.125658,
0,
1.9139135324646589e-16
],
[
2.2585223007546057e-15,
5.899129618302558,
-3.4058637793344624
],
[
0,
0,
6.81172844
]
] | [
22,
22,
22,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | -0.549285 | 0 | 0 | 189 | 189 | [
"Ti",
"Ga",
"Ni"
] |
mp-19403 | mp-19403 | Ba2CaMoO6 | # generated using pymatgen
data_Ba2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01085736
_cell_length_b 6.01085736
_cell_length_c 6.01085736
_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_Ba2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50063600
_cell_length_b 8.50063600
_cell_length_c 8.50063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7351850574282215,
1.2269611207210638,
3.0054286800000005
],
[
5.205555172284665,
3.6808833621631925,
9.016286039999999
],
[
0,
0,
0
],
[
3.4703701148564434,
2.453922241442128,
6.010857359999999
],
[
5.065088471515736,
3.581558405518581,
... | [
[
5.205555172284665,
0,
3.005428679999999
],
[
1.7351850574282217,
4.907844482884257,
3.0054286800000005
],
[
0,
0,
6.01085736
]
] | [
56,
56,
20,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.902133 | 2.2862 | 0 | 225 | 225 | [
"Ba",
"Ca",
"Mo",
"O"
] |
mp-1103747 | mp-1103747 | BaGe6 | # generated using pymatgen
data_BaGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98210346
_cell_length_b 5.98210346
_cell_length_c 12.48049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.99781258
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86649000
_cell_length_b 10.92975399
_cell_length_c 12.48049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2636531200317104e-16,
2.9451424405465927,
9.36037275
],
[
2.4332449984615137,
2.5197345556543285,
3.1201242500000026
],
[
4.6909504793582e-16,
2.7192025660156625,
0.45286731414200243
],
[
2.4332449984615137,
2.7456744301852587,
12.027629685858
],
[... | [
[
4.866489996923027,
0,
1.3785644186291105e-15
],
[
-2.4332449984615137,
5.464876996200921,
3.6629819272286537e-16
],
[
0,
0,
12.480497
]
] | [
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.166752 | 0 | 0.060501 | 63 | 63 | [
"Ba",
"Ge"
] |
mp-1219132 | mp-1219132 | Re2MoSe4 | # generated using pymatgen
data_Re2MoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73369800
_cell_length_b 6.73349722
_cell_length_c 6.73587233
_cell_angle_alpha 93.39700643
_cell_angle_beta 93.61647554
_cell_angle_gamma 93.56037432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Re2MoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73369800
_cell_length_b 6.73349722
_cell_length_c 6.73587233
_cell_angle_alpha 93.39700643
_cell_angle_beta 93.61647554
_cell_angle_gamma 93.56037432
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7367095428323824,
3.043858685992091,
4.712888350268158
],
[
3.5623298934925187,
1.5845328058633328,
2.469340405359882
],
[
1.4023809829665668,
2.7857937472123604,
3.412232965245862
],
[
2.537707836374951,
3.665548087165182,
1.1884237429824471
],
[
... | [
[
6.721665961584726,
0,
-0.39898811087676744
],
[
-0.44411273164829634,
6.7055979934969665,
-0.4247448485871854
],
[
0,
0,
6.73587233
]
] | [
75,
75,
75,
75,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.735203 | 1.0564 | 0 | 1 | 1 | [
"Mo",
"Re",
"Se"
] |
mp-760007 | mp-760007 | Hf3N2O3 | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64570259
_cell_length_b 5.64570259
_cell_length_c 10.56948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.05897494
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04105200
_cell_length_b 10.54351600
_cell_length_c 10.56948300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-5.039330174081446e-16,
2.023100393833494,
7.92711225
],
[
-1.814424750460668e-16,
1.5176126061861532,
0.5989303236780003
],
[
-1.814424750460668e-16,
1.5176126061861532,
4.685811176322001
],
[
2.0205260002394905,
3.2486576067853625,
2.6423707500000013
... | [
[
4.041052000478984,
0,
1.1447368648065931e-15
],
[
-2.020526000239493,
5.271758000618855,
3.4569958028907113e-16
],
[
0,
0,
10.569483
]
] | [
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.107988 | 3.3073 | 0.003783 | 63 | 63 | [
"Hf",
"N",
"O"
] |
mp-3471 | mp-3471 | La2Ni5B4 | # generated using pymatgen
data_La2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53779951
_cell_length_b 5.53779951
_cell_length_c 6.81221519
_cell_angle_alpha 59.36422906
_cell_angle_beta 59.36422906
_cell_angle_gamma 55.20463364
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2Ni5B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81502800
_cell_length_b 5.13167800
_cell_length_c 6.81221519
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10140315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.87797788566387,
3.8794602359126102,
6.08074085461497
],
[
3.778469126282536,
0.952367801696958,
4.09412527845619
],
[
3.6938971553020337,
1.3502205223137314,
7.3710143899867395
],
[
2.9625498566443715,
3.481607515295838,
2.803851743084422
],
[
... | [
[
4.673934825237658,
0,
2.1185967833228423
],
[
1.9825121867087476,
4.8318280376095695,
1.8412785388087287
],
[
0,
0,
6.21499081093959
]
] | [
57,
57,
28,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.476319 | 0 | 0 | 12 | 12 | [
"B",
"La",
"Ni"
] |
mp-4441 | mp-4441 | Ca(CuGe)2 | # generated using pymatgen
data_Ca(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91865860
_cell_length_b 5.91865860
_cell_length_c 5.91865860
_cell_angle_alpha 138.97432523
_cell_angle_beta 138.97432523
_cell_angle_gamma 59.41400300
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14800000
_cell_length_b 4.14800000
_cell_length_c 10.28155000
_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
],
[
0.5633796015905898,
2.885054925354905,
1.5057985953294393
],
[
2.777786979840938,
0.9616849751183019,
1.5057985949645212
],
[
1.264140399584363,
1.4554255815637391,
3.3787890690250904
],
[
2.0770261818471645,
2.3913143189094677,
... | [
[
3.8849906689661124,
0,
-1.4535307052179376
],
[
-0.5438240875345844,
3.8467399004732066,
-1.4535307044881016
],
[
0,
0,
5.9186586
]
] | [
20,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.37307 | 0 | 0 | 139 | 139 | [
"Ca",
"Cu",
"Ge"
] |
mp-1113517 | mp-1113517 | Cs2KAsF6 | # generated using pymatgen
data_Cs2KAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65468374
_cell_length_b 6.65468374
_cell_length_c 6.65468374
_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_Cs2KAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41114400
_cell_length_b 9.41114400
_cell_length_c 9.41114400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9210417243304123,
1.3583816302163325,
3.3273418699999997
],
[
5.763125172991238,
4.075144890649,
9.982025609999997
],
[
3.842083448660825,
2.7167632604326664,
6.6546837399999985
],
[
0,
0,
0
],
[
2.7720632082087846,
4.2300003964936606,
... | [
[
5.763125172991239,
0,
3.3273418699999993
],
[
1.9210417243304116,
5.433526520865333,
3.327341869999999
],
[
0,
0,
6.654683739999999
]
] | [
55,
55,
19,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.807521 | 4.6692 | 0 | 225 | 225 | [
"As",
"Cs",
"F",
"K"
] |
mp-1114657 | mp-1114657 | KRb2GaCl6 | # generated using pymatgen
data_KRb2GaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61489232
_cell_length_b 7.61489232
_cell_length_c 7.61489232
_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_KRb2GaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76908399
_cell_length_b 10.76908399
_cell_length_c 10.76908399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.396460130802015,
3.1087667717063985,
7.614892320000001
],
[
2.198230065401008,
1.5543833858532004,
3.8074461600000027
],
[
6.594690196203023,
4.663150157559599,
11.42233848
],
[
0,
0,
0
],
[
3.1756818569018272,
4.835207963306461,
5.5004... | [
[
6.594690196203022,
0,
3.8074461599999996
],
[
2.1982300654010087,
6.217533543412799,
3.807446159999999
],
[
0,
0,
7.61489232
]
] | [
19,
37,
37,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.975367 | 3.4389 | 0.071035 | 225 | 225 | [
"Cl",
"Ga",
"K",
"Rb"
] |
mp-1094621 | mp-1094621 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78003599
_cell_length_b 5.78003599
_cell_length_c 5.07878613
_cell_angle_alpha 68.57493770
_cell_angle_beta 68.57493770
_cell_angle_gamma 29.72229952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17339000
_cell_length_b 2.96489800
_cell_length_c 5.07878613
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.20524499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7326079644802845,
3.3408254747490314,
2.7608755864956853
],
[
1.6408311961387279,
1.361297522590888,
0.40353149850474385
],
[
-0.028648837197967236,
3.711014214083608,
-0.10796480387360925
],
[
2.40208799781698,
0.9911087832563108,
3.2723718888740367
... | [
[
2.8657227831542937,
0,
-0.7604295337321704
],
[
-0.49228362253528146,
4.702122997339919,
-1.8551993712674022
],
[
0,
0,
5.78003599
]
] | [
12,
12,
31,
31
] | [
1,
1,
1
] | -0.10167 | 0 | 0.046648 | 12 | 12 | [
"Ga",
"Mg"
] |
mp-9325 | mp-9325 | Sr3MnN3 | # generated using pymatgen
data_Sr3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73377285
_cell_length_b 7.73377285
_cell_length_c 5.26876200
_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_Sr3MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73377285
_cell_length_b 7.73377285
_cell_length_c 5.26876200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3171905000000008,
2.4167307120761983,
-0.735029065675333
],
[
3.9515715,
0.5718112937106804,
5.273307892304852
],
[
3.951571500000001,
1.8449194183655202,
1.7254358920198127
],
[
1.3171905000000017,
4.8527238461812345,
2.1414513828136066
],
[
1... | [
[
5.268762,
0,
3.2261862593846034e-16
],
[
2.564238735922261e-15,
6.697643264546754,
-3.8668855751665783
],
[
0,
0,
7.73377285
]
] | [
38,
38,
38,
38,
38,
38,
25,
25,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.872376 | 0 | 0 | 176 | 176 | [
"Sr",
"Mn",
"N"
] |
mp-1211308 | mp-1211308 | Nd12InNi6 | # generated using pymatgen
data_Nd12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73006954
_cell_length_b 8.73006954
_cell_length_c 8.73006954
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd12InNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08061600
_cell_length_b 10.08061600
_cell_length_c 10.08061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.2912988966400434,
1.3259140440032167,
0.7033846123450532
],
[
0.8240953521343196,
5.802157886470548,
2.2066385670098385
],
[
-2.3551331283230996,
5.802150758398617,
-0.041415449528582435
],
[
6.470527377097461,
1.3259211720751467,
2.9514386288834746
... | [
[
8.230788497548724,
0,
-2.9100231812902146
],
[
-4.115394248774362,
7.128071930473764,
-2.9100231793548934
],
[
0,
0,
8.73006954
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
49,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.274747 | 0 | 0 | 204 | 204 | [
"In",
"Nd",
"Ni"
] |
mp-771644 | mp-771644 | Li3Cu5O8 | # generated using pymatgen
data_Li3Cu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88255631
_cell_length_b 5.88255631
_cell_length_c 5.88255648
_cell_angle_alpha 59.97269563
_cell_angle_beta 59.97269563
_cell_angle_gamma 59.97269139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Cu5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88012823
_cell_length_b 5.88012823
_cell_length_c 14.41223431
_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,
2.94127824
],
[
4.245135035447986,
4.801434656580849,
7.34955458441121
],
[
0.8493072787934844,
2.4007173282904244,
4.41070368813707
],
[
3.395827756654502,
2.4007173282904244,
5.88012913627414
],
[
0,
0,
0
],
[
4.2451350354... | [
[
5.093040955722035,
0,
2.9388508962741398
],
[
1.6986145575869689,
4.801434656580849,
2.93885089627414
],
[
0,
0,
5.88255648
]
] | [
3,
3,
3,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.244906 | 0 | 0.078729 | 166 | 166 | [
"Cu",
"Li",
"O"
] |
mp-1922 | mp-1922 | RuSe2 | # generated using pymatgen
data_RuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00849100
_cell_length_b 6.00849100
_cell_length_c 6.00849100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00849100
_cell_length_b 6.00849100
_cell_length_c 6.00849100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
-1.8395698177139198e-16,
3.0042455,
3.0042455
],
[
3.0042455,
3.0042455,
3.6791396354278396e-16
],
[
3.0042455,
0,
3.0042455
],
[
0,
0,
0
],
[
2.278708194768,
0.725537305232,
5.2829536947680005
],
[
0.7255373052319997,
5.28295... | [
[
6.008491,
0,
3.6791396354278396e-16
],
[
-3.6791396354278396e-16,
6.008491,
3.6791396354278396e-16
],
[
0,
0,
6.008491
]
] | [
44,
44,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.739566 | 0.4791 | 0 | 205 | 205 | [
"Ru",
"Se"
] |
mp-1518258 | mp-1518258 | BaNaNdWO6 | # generated using pymatgen
data_BaNaNdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06506987
_cell_length_b 6.06506987
_cell_length_c 6.06506987
_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_BaNaNdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57730407
_cell_length_b 8.57730407
_cell_length_c 8.57730407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7508348610491946,
1.2380272029856931,
3.032534935000002
],
[
5.252504583147583,
3.714081608957076,
9.097604805000001
],
[
0,
0,
0
],
[
3.501669722098389,
2.476054405971384,
6.065069870000001
],
[
2.7032311428594507,
3.605217073452997,
4... | [
[
5.252504583147583,
0,
3.032534935000001
],
[
1.7508348610491944,
4.952108811942768,
3.032534935000001
],
[
0,
0,
6.06506987
]
] | [
56,
11,
60,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.841158 | 2.8257 | 0.045872 | 216 | 216 | [
"Ba",
"Na",
"Nd",
"O",
"W"
] |
mp-209 | mp-209 | Er2Se3 | # generated using pymatgen
data_Er2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.45342378
_cell_length_b 12.84126138
_cell_length_c 7.04120422
_cell_angle_alpha 79.33006585
_cell_angle_beta 69.71743623
_cell_angle_gamma 30.95249792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18314600
_cell_length_b 11.46081800
_cell_length_c 24.34395401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.272283201349288,
4.834958618763913,
4.526758848990203
],
[
1.0752721764903133,
1.588767278790284,
5.707131004203278
],
[
0.8762074936180568,
6.406561701955932,
10.824075932083892
],
[
-1.274336859362569,
3.229027144375364,
-0.5901860763226626
],
[
... | [
[
6.919462432503914,
0,
-1.3036857659710095
],
[
-2.571907054664313,
6.423725897554198,
-1.3036857608355112
],
[
0,
0,
12.84126138
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.157794 | 1.3586 | 0 | 70 | 70 | [
"Er",
"Se"
] |
mp-1019103 | mp-1019103 | SmSbPd | # generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59708441
_cell_length_b 4.59708441
_cell_length_c 7.84877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59708441
_cell_length_b 4.59708441
_cell_length_c 7.84877900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.9243895
],
[
0,
0,
0
],
[
2.298542000366947,
1.3270640001821128,
1.9621947500000019
],
[
-7.291004096626031e-16,
2.6541280003642256,
5.886584250000001
],
[
2.298542000366947,
1.3270640001821128,
5.886584250000001
],
[
-7.2... | [
[
4.5970840007338944,
0,
1.3022479110956536e-15
],
[
-2.2985420003669486,
3.9811920005463386,
2.8149023540583494e-16
],
[
0,
0,
7.848779
]
] | [
62,
62,
51,
51,
46,
46
] | [
1,
1,
1
] | -1.05348 | 0 | 0.030844 | 194 | 194 | [
"Pd",
"Sb",
"Sm"
] |
mp-1103201 | mp-1103201 | Ce2P2AuO | # generated using pymatgen
data_Ce2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18258900
_cell_length_b 7.83838236
_cell_length_c 7.86074593
_cell_angle_alpha 78.11087039
_cell_angle_beta 74.57107357
_cell_angle_gamma 74.52595280
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.10850400
_cell_length_b 4.18258900
_cell_length_c 9.89159650
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.71936875
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.1426508893324305,
7.095769450285405,
4.94870770606913
],
[
0.6130015032999532,
0.3782527916416883,
5.639638039164403
],
[
4.396771079475656,
4.5776517726242965,
7.651285219906993
],
[
1.3588813131567277,
2.8963704693027967,
2.9370605253265407
],
[
... | [
[
4.0318535631098085,
0,
1.1127477650212296
],
[
1.7237988295225748,
7.474022241927093,
1.6148520502123036
],
[
0,
0,
7.86074593
]
] | [
58,
58,
58,
58,
15,
15,
15,
15,
79,
79,
8,
8
] | [
1,
1,
1
] | -1.771333 | 0 | 0 | 12 | 12 | [
"Au",
"Ce",
"O",
"P"
] |
mp-1087502 | mp-1087502 | HoPd | # generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64687200
_cell_length_b 5.53497300
_cell_length_c 6.89317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64687200
_cell_length_b 5.53497300
_cell_length_c 6.89317200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
1.1617179999999998,
1.974883901373,
4.707257547564001
],
[
1.161718,
0.792602598627,
1.260671547564
],
[
3.485154,
3.560089098627,
2.185914452436
],
[
3.4851539999999996,
4.742370401373,
5.632500452436
],
[
1.1617179999999998,
4.689777087927,... | [
[
4.646872,
0,
2.84538846042373e-16
],
[
-3.3891934839085117e-16,
5.534973,
3.3891934839085117e-16
],
[
0,
0,
6.893172
]
] | [
67,
67,
67,
67,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.943127 | 0 | 0 | 62 | 62 | [
"Ho",
"Pd"
] |
mp-22374 | mp-22374 | U(CuSi)2 | # generated using pymatgen
data_U(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76591157
_cell_length_b 5.76591157
_cell_length_c 5.76591157
_cell_angle_alpha 140.04705189
_cell_angle_beta 140.04705189
_cell_angle_gamma 57.78186401
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93966600
_cell_length_b 3.93966600
_cell_length_c 10.09658400
_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
],
[
2.6546583069759575,
0.9175404590291741,
1.537030859239358
],
[
0.5587188697783322,
2.752621377087522,
1.5370308593484472
],
[
1.981204484950681,
2.262834609895913,
-0.31563487889447717
],
[
1.2321726918036093,
1.4073272262207832,... | [
[
3.7026280255747706,
0,
-1.3459249258151873
],
[
-0.48925084882048053,
3.6701618361166957,
-1.3459249255970072
],
[
0,
0,
5.765911569999999
]
] | [
92,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.234631 | 0 | 0 | 139 | 139 | [
"Cu",
"Si",
"U"
] |
mp-862731 | mp-862731 | Pm3Ge | # generated using pymatgen
data_Pm3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80787300
_cell_length_b 4.80787300
_cell_length_c 4.80787300
_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_Pm3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80787300
_cell_length_b 4.80787300
_cell_length_c 4.80787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-1.4719865700392455e-16,
2.4039365,
2.4039365
],
[
2.4039365,
0,
2.4039365
],
[
2.4039365,
2.4039365,
2.943973140078491e-16
],
[
0,
0,
0
]
] | [
[
4.807873,
0,
2.943973140078491e-16
],
[
-2.943973140078491e-16,
4.807873,
2.943973140078491e-16
],
[
0,
0,
4.807873
]
] | [
61,
61,
61,
32
] | [
1,
1,
1
] | -0.341032 | 0 | 0 | 221 | 221 | [
"Ge",
"Pm"
] |
mp-1104374 | mp-1104374 | Dy(CoGe)6 | # generated using pymatgen
data_Dy(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08836500
_cell_length_b 5.08836581
_cell_length_c 7.87705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000124
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08836540
_cell_length_b 5.08836540
_cell_length_c 7.87705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.544182654815442,
1.6336724283569042e-16,
1.9739424700760007
],
[
1.272090922407714,
2.2033268659992653,
1.973942470076
],
[
3.816273577223156,
2.2033268659992653,
1.9739424700760007
],
[
2.544182654815442,
1.6336724283569042e-1... | [
[
5.088365309630884,
0,
1.441416579357819e-15
],
[
-2.544183464815456,
4.406653731998531,
3.1157254510536646e-16
],
[
0,
0,
7.877054
]
] | [
66,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.346929 | 0 | 0.02237 | 191 | 191 | [
"Co",
"Dy",
"Ge"
] |
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