positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
5.575345993623976,
3.8218631640242595,
6.719937888958438,
2.2240185122449385,
1.5245501243828694,
7.307660552433372,
4.24874850810583,
2.9124892759844503,
3.472564929364879,
0.944105177960064,
0.6471779162650273,
3.9718619421107872,
2.9870767995657768,
4.2079079080286075,
4.4768220746695... | [
4.756349662460416,
0,
2.5111039682882477,
1.7153090216241165,
4.43627964311564,
2.5111039682882477,
0,
0,
5.76011699
] | [
47,
46,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003568465> | Ag(PdO2)3 | R3 | Ag-O-Pd | 10 | # generated using pymatgen
data_Ag(PdO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37852259
_cell_length_b 5.37852259
_cell_length_c 5.76011699
_cell_angle_alpha 62.16828843
_cell_angle_beta 62.16828843
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.090628 | null | null | 0.000001 | 5,262.787642 | 135.105469 |
[
1.9407244246423567,
3.540867282435129,
0.9762956588906851,
3.5886408153576426,
2.877071898660109,
4.887347924014326,
4.7054070446423575,
2.877071898660109,
1.4124755040143255,
0.8239581953576425,
3.540867282435129,
4.451168078890685,
4.077755746947991,
5.938787522483977,
2.98468480466241... | [
5.52936524,
0,
3.385759721241318e-16,
-3.929854337625334e-16,
6.417939181095238,
-1.0861012570949895,
0,
0,
6.94974484
] | [
47,
47,
47,
47,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003714977> | AgPdO3 | P2_1/c | Ag-O-Pd | 20 | # generated using pymatgen
data_AgPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936524
_cell_length_b 6.50919037
_cell_length_c 6.94974484
_cell_angle_alpha 99.60510411
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036173 | null | null | 0.000002 | 3,913.182613 | 119.455826 |
[
0,
0,
0,
0.009908240343710628,
3.9219768640023362,
-0.017100642263182086,
0.00495412017185487,
1.9609884320011681,
3.1909221988684093,
2.7806975725864223,
1.9609884320011688,
-1.599736259895268,
2.7806975725864223,
1.9609884320011688,
1.5997362601047322,
-1.8389360212087154,
4.575639... | [
5.551486904829133,
0,
-3.1823718775273537,
-3.6877802827611412,
5.229302485336448,
-0.03420128466600696,
0,
0,
6.39894504
] | [
47,
47,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003449666> | Ag(PdO2)2 | Fd-3m | Ag-O-Pd | 14 | # generated using pymatgen
data_Ag(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39894504
_cell_length_b 6.39894504
_cell_length_c 6.39894504
_cell_angle_alpha 90.30623776
_cell_angle_beta 119.82335133
_cell_angle_gamma 119.82335133
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.011995 | null | null | 0 | 4,901.756823 | 108.044991 |
[
2.1982183239762794,
1.8035460312995328,
3.1238333599999994,
2.793975106023721,
3.6070920625990657,
-1.1010575147925768e-15,
0,
0,
0,
-1.6565301557594137e-16,
2.7053190469492994,
1.5619166799999986,
4.99219343,
2.7053190469492994,
-1.5619166800000006,
4.99219343,
5.410638093898599,
... | [
4.99219343,
0,
3.0568368523869733e-16,
-3.3130603115188274e-16,
5.410638093898599,
-3.1238333600000017,
0,
0,
6.247666719999999
] | [
47,
47,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003432452> | AgPd2O3 | P-3m1 | Ag-O-Pd | 12 | # generated using pymatgen
data_AgPd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99219343
_cell_length_b 6.24766672
_cell_length_c 6.24766672
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037866 | null | null | 0.000026 | 5,092.763727 | 88.19796 |
[
0,
0,
0,
2.4947471062903817,
3.97552516509304,
3.2238462179096423,
3.448281223781342,
5.219954078499311,
6.36833677591143,
0.9383592694167716,
0.9730594816969139,
3.223637371241238,
1.8918933869077321,
2.2174883951031847,
6.368127929243026,
3.4062488129683297,
3.2463082226427153,
6... | [
3.002483035846985,
0,
0.5756666032854338,
1.3841574573511284,
6.193013560196224,
0.8985043138672343,
0,
0,
8.11780323
] | [
22,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553991 | Ti(GaO2)4 | C2/m | Ga-O-Ti | 13 | # generated using pymatgen
data_Ti(GaO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05717131
_cell_length_b 6.40910437
_cell_length_c 8.11780323
_cell_angle_alpha 81.94105103
_cell_angle_beta 79.14638549
_cell_angle_gamma 76.20184265
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002805 | 2.3612 | 150.604231 | null | 1,474.378027 | 144.504578 |
[
0,
0,
3.531661255,
0,
0,
0,
-0.015165526397506022,
3.4378376066728022,
0.6453177396586178,
0.015165529314493767,
3.4378376066728022,
4.176978994658618,
2.506538472690292,
1.287673394848563,
1.1103503620248019,
2.536869528402292,
1.287673394848563,
4.642011617024802,
-0.8367013855... | [
5.043408,
0,
3.0881967319970776e-16,
-2.521703997995214,
4.725511001521365,
-1.7759931533165807,
0,
0,
7.06332251
] | [
22,
22,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-752733 | TiGa2O5 | C2/c | Ga-O-Ti | 16 | # generated using pymatgen
data_TiGa2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04340800
_cell_length_b 5.64301311
_cell_length_c 7.06332251
_cell_angle_alpha 108.34416873
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.54316481
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.077152 | 2.0158 | null | 0.000011 | 1,427.30575 | 196.613983 |
[
1.5230800178430477,
5.714612028785989,
5.071739643447762,
2.3246060587209926e-10,
0.46725279052318514,
1.7048278233680887,
-1.2967734961757626e-8,
4.54882860474153,
-0.0455305979908211,
1.523080031043244,
1.633036214567644,
6.822098064806671,
1.603202056758484e-9,
3.222484223931636,
4.67... | [
3.04616003,
0,
1.8652350652150525e-16,
-1.5230800119244912,
6.181864819309174,
-0.5305178831841508,
0,
0,
7.30708535
] | [
22,
22,
22,
22,
22,
22,
31,
31,
8,
8
] | [
1,
1,
1
] | alex<agm003717513> | Ti3GaO | C2/m | Ga-O-Ti | 10 | # generated using pymatgen
data_Ti3GaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04616003
_cell_length_b 6.38879289
_cell_length_c 7.30708535
_cell_angle_alpha 94.76325933
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.79205045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071051 | null | null | 0 | 1,614.466731 | 136.942871 |
[
0.002628548193653348,
0.4289550869619124,
6.234114172500001,
1.5612246616910914,
4.84572512465622,
2.0780380575000006,
0.010259920540677661,
3.8999185763816273,
7.983228812367301,
1.5535932893440672,
1.374761635236506,
0.3289234176326999,
1.5535932893440672,
1.374761635236506,
3.82715269... | [
3.12048045,
0,
1.9107431974471963e-16,
-1.5566272401152552,
5.274680211618133,
3.36751926847729e-16,
0,
0,
8.31215223
] | [
22,
22,
22,
22,
22,
22,
31,
31,
8,
8
] | [
1,
1,
1
] | alex<agm002366909> | Ti3GaO | Cmcm | Ga-O-Ti | 10 | # generated using pymatgen
data_Ti3GaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12048045
_cell_length_b 5.49957632
_cell_length_c 8.31215223
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.44202052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000001 | 1,614.466731 | 137.913788 |
[
2.156788489547561,
3.750312911879593,
5.592773820650001,
0.4791035104976531,
1.7981520844877126,
2.3681988206500004,
3.241154510497653,
1.7981520844877126,
0.8563761793500003,
4.918839489547561,
3.750312911879593,
4.080951179350001,
2.1913516205516412,
4.619152594125745,
2.33904221350000... | [
5.524102,
0,
3.382536916231746e-16,
-0.126158999954786,
5.548464996367305,
3.398333078079654e-16,
0,
0,
6.44915
] | [
30,
30,
30,
30,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-1029779 | ZnGeN2 | P2_1/c | Ge-N-Zn | 16 | # generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52410200
_cell_length_b 5.54989909
_cell_length_c 6.44915000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.30254637
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068589 | 1.6395 | 148.688949 | -0.000001 | 1,663.831186 | 149.000259 |
[
0.2654008175991847,
0.15773545322268864,
5.892963961681626,
1.1538652501511197,
0.6857758006810949,
1.6623313494678524,
2.1252788335150905,
1.2631152498383262,
4.193449131134619,
2.8378951681260633,
1.6866439395031407,
7.956891097744691
] | [
2.8789631551974195,
0,
0.6046037546877637,
1.3759959266061617,
2.5288463889583195,
0.6046037546877637,
0,
0,
7.15673238
] | [
22,
22,
31,
8
] | [
1,
1,
1
] | alex<agm005103355> | Ti2GaO | R3m | Ga-O-Ti | 4 | # generated using pymatgen
data_Ti2GaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94176385
_cell_length_b 2.94176385
_cell_length_c 7.15673238
_cell_angle_alpha 78.13981122
_cell_angle_beta 78.13981122
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061269 | null | null | 0.001656 | 1,618.282959 | 145.98558 |
[
1.9945652894891905,
1.5508043568597183,
10.267931325000001,
1.814807832518845e-8,
4.932592007104448,
3.4226437750000005,
-5.718542254978088e-10,
1.5691830350345386,
5.981463463940874,
1.994565308209123,
4.914213328929628,
12.826751013940875,
-5.718542254978088e-10,
1.5691830350345386,
0.... | [
3.98913062,
0,
2.4426380225818485e-16,
-1.9945653123627312,
6.483396363964166,
4.1535534709267405e-16,
0,
0,
13.6905751
] | [
38,
38,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003453331> | Sr(ZrSe2)2 | Cmcm | Se-Sr-Zr | 14 | # generated using pymatgen
data_Sr(ZrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98913062
_cell_length_b 6.78326759
_cell_length_c 13.69057510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.10009813
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.089252 | null | null | 0.000049 | 2,282.475747 | 41.10223 |
[
-0.4457339349908743,
1.4038398277572763,
2.5466489315067995,
-0.890278097826044,
2.8039324659760916,
0.01527802085439458,
1.8288807891719299,
2.103886146866684,
0.8424752048609099,
2.2615745252760133,
0.7411164488932839,
3.3063661483609583,
1.3961870530678464,
3.466655844840084,
-1.62141... | [
4.993773611160778,
0,
-0.8769765426393742,
-1.3360120328169183,
4.207772293733368,
-2.522867817638806,
0,
0,
5.08479477
] | [
3,
3,
3,
3,
3,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5061 | Li5ReO6 | C2/m | Li-O-Re | 12 | # generated using pymatgen
data_Li5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07019356
_cell_length_b 5.08479477
_cell_length_c 5.08479477
_cell_angle_alpha 119.74621984
_cell_angle_beta 99.96037601
_cell_angle_gamma 99.96037601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.1583 | null | null | 2,550.397213 | 104.876465 |
[
1.2411911538909361,
2.1306901617194858,
1.7898685947729231,
-1.1938963883292162,
3.5492019522439997,
1.7898685947729231,
3.6762786961110874,
0.7121783711949726,
1.7898685947729231,
0,
0,
0,
0.1913042825912861,
2.7422808662974503,
4.443754424772923,
2.2910780251905862,
1.5190994571415... | [
4.89883933404154,
0,
-0.864017235227077,
-2.416457026259668,
4.261380323438972,
-0.864017235227077,
0,
0,
5.30777166
] | [
3,
3,
3,
3,
75,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002284423> | Li2ReO3 | C2/m | Li-O-Re | 12 | # generated using pymatgen
data_Li2ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97444998
_cell_length_b 4.97444998
_cell_length_c 5.30777166
_cell_angle_alpha 100.00249191
_cell_angle_beta 100.00249191
_cell_angle_gamma 116.62963315
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.068634 | null | null | 0.000072 | 2,808.635834 | 130.915848 |
[
0,
0,
3.21073944,
2.9551310750000006,
1.7061457216418776,
1.4667315321357322,
-9.58872320433457e-16,
3.4122914432837566,
4.954747347864269,
-9.58872320433457e-16,
3.4122914432837566,
0.2807724856899663,
2.9551310750000006,
1.7061457216418776,
6.140706394310036,
1.4332312426499327,
4.... | [
5.910262150000001,
0,
1.6742410053060792e-15,
-2.955131075000002,
5.118437164925634,
3.618991812059627e-16,
0,
0,
6.42147888
] | [
3,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003521347> | Li(ReO4)2 | P-3m1 | Li-O-Re | 11 | # generated using pymatgen
data_Li(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91026215
_cell_length_b 5.91026215
_cell_length_c 6.42147888
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.080539 | null | null | 0.005132 | 2,605.923877 | 15.841087 |
[
1.979109225,
1.121934969830475,
1.898841923606811e-16,
-1.2561620635724783e-16,
2.051468332660596,
1.6670819201890057,
1.9791092249999997,
3.998052017339404,
1.8751252398109948,
-3.017275831674951e-16,
4.927585380169525,
3.5422071600000002,
1.9791092249999997,
3.998052017339404,
5.209289... | [
3.95821845,
0,
2.4237097775592487e-16,
-3.704262866502138e-16,
6.04952035,
3.704262866502138e-16,
0,
0,
7.08441432
] | [
3,
3,
3,
3,
3,
3,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003555716> | Li3ReO4 | Pmmn | Li-O-Re | 16 | # generated using pymatgen
data_Li3ReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95821845
_cell_length_b 6.04952035
_cell_length_c 7.08441432
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060923 | null | null | -0.000001 | 2,707.984353 | 97.948372 |
[
-1.1073164509380431e-16,
1.808385,
6.51390025555,
1.808385,
0,
2.16214974445,
0,
0,
0,
1.808385,
1.808385,
2.2146329018760863e-16,
1.808385,
0,
5.44549675435,
-1.1073164509380431e-16,
1.808385,
3.23055324565
] | [
3.61677,
0,
2.2146329018760863e-16,
-2.2146329018760863e-16,
3.61677,
2.2146329018760863e-16,
0,
0,
8.67605
] | [
40,
40,
14,
14,
34,
34
] | [
1,
1,
1
] | mp-4628 | ZrSiSe | P4/nmm | Se-Si-Zr | 6 | # generated using pymatgen
data_ZrSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61677000
_cell_length_b 3.61677000
_cell_length_c 8.67605000
_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 | 85.626233 | -0.000035 | 2,094.582878 | 103.440506 |
[
0,
0,
8.3948165,
0,
0,
0,
-9.385685395546518e-16,
1.9408331068061468,
10.561569007548998,
1.6808107750000005,
0.9704165534030731,
6.228063992451,
-9.385685395546518e-16,
1.9408331068061468,
4.197408249999998,
-9.385685395546518e-16,
1.9408331068061468,
14.622880492451,
1.68081077... | [
3.3616215500000006,
0,
9.522698825348347e-16,
-1.6808107750000012,
2.91124966020922,
2.058399535576132e-16,
0,
0,
16.789633
] | [
21,
21,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-4798 | Sc(AlC)3 | P6_3/mmc | Al-C-Sc | 14 | # generated using pymatgen
data_Sc(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36162155
_cell_length_b 3.36162155
_cell_length_c 16.78963300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0.0223 | 166.440303 | 0.000003 | 1,860.417347 | 166.420074 |
[
0,
0,
8.411913285871,
0,
0,
0.01911878587100002,
-8.646513194321416e-16,
1.9423565089999333,
14.633441491954,
1.6821300800000003,
0.9711782544999663,
2.1817740726309984,
1.6821300800000003,
0.9711782544999663,
6.240646991954001,
-8.646513194321416e-16,
1.9423565089999333,
4.3085417... | [
3.3642601600000006,
0,
9.530173399143709e-16,
-1.6821300800000012,
2.9135347634998996,
2.0600152182214814e-16,
0,
0,
16.785589
] | [
21,
21,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-568400 | Sc(AlC)3 | P6_3mc | Al-C-Sc | 14 | # generated using pymatgen
data_Sc(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36426016
_cell_length_b 3.36426016
_cell_length_c 16.78558900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.000406 | 0.1033 | null | 0.000003 | 1,860.417347 | 164.753006 |
[
1.5234551695303429,
3.525777125171866,
0.4532300668941486,
1.9248878772244635,
1.5791987675268995,
2.9594552532935197,
3.856982645296175,
1.0952674728026273,
0.232902045166265,
-0.40863959854136833,
4.009708419896138,
3.179783275021403,
2.8602806754071275,
1.908959790291669,
-0.603558583... | [
4.5011156142041795,
0,
-0.7209627604334256,
-1.052772567449373,
5.104975892698765,
-1.2195114693789064,
0,
0,
5.35315955
] | [
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551741 | Zn2P2O7 | C2/m | O-P-Zn | 11 | # generated using pymatgen
data_Zn2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55848978
_cell_length_b 5.35315955
_cell_length_c 5.35315955
_cell_angle_alpha 103.16826155
_cell_angle_beta 99.10001053
_cell_angle_gamma 99.10001053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033597 | 3.6466 | null | 0.000001 | 2,035.968555 | 119.634521 |
[
5.24734641095,
3.2195430200499997,
5.68697934795,
2.6225314109499993,
5.04622197995,
2.4385168479500003,
2.6225314109499998,
2.29096697995,
0.8099456520500004,
5.24734641095,
0.46428802004999997,
4.058408152050001,
0.0008871874699999741,
0.42076601207,
0.815214658225,
2.625702187469999... | [
5.24963,
0,
3.21447128810396e-16,
-3.3742142165847406e-16,
5.51051,
3.3742142165847406e-16,
0,
0,
6.496925
] | [
30,
30,
30,
30,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-2979 | ZnGeN2 | Pna2_1 | Ge-N-Zn | 16 | # generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24963000
_cell_length_b 5.51051000
_cell_length_c 6.49692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.6955 | 163.109023 | -0 | 1,663.831186 | 165.023483 |
[
3.261045876370722,
2.2601237221527652,
5.504767696513499,
0,
0,
0,
5.134644920220899,
2.9750098959645737,
5.3813117546065845,
3.611117650062069,
1.157418398609319,
3.862157668757657,
2.647020781314033,
3.763535420891563,
4.321803863747006,
1.3874468325205451,
1.5452375483409577,
5.... | [
4.827463348891114,
0,
2.634936311513499,
1.6946284038503303,
4.5202474443055305,
2.6349363115134996,
0,
0,
5.73966277
] | [
41,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-541138 | NbFeF6 | R-3 | F-Fe-Nb | 8 | # generated using pymatgen
data_NbFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49975379
_cell_length_b 5.49975379
_cell_length_c 5.73966277
_cell_angle_alpha 61.37331123
_cell_angle_beta 61.37331123
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020373 | 0.0892 | null | 0.023953 | 4,060.049737 | 17.309631 |
[
0,
0,
0,
3.227738766460787,
2.232072634820379,
5.226665713072805,
2.2523410930219727,
2.850617460749371,
3.5515674454872164,
4.562223709798817,
3.869492593836336,
4.9651791778913115,
1.9542906422514983,
3.3985066524034617,
6.471906914962454,
1.893253823122756,
0.594652675804422,
5.... | [
4.785064981593186,
0,
2.3147128491267264,
1.6704125513283883,
4.464145269640758,
2.4245675570188836,
0,
0,
5.71405102
] | [
41,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270775> | NbFeF6 | P-1 | F-Fe-Nb | 8 | # generated using pymatgen
data_NbFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31551902
_cell_length_b 5.34765359
_cell_length_c 5.71405102
_cell_angle_alpha 63.03866960
_cell_angle_beta 64.18522920
_cell_angle_gamma 61.40429564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012503 | null | null | 0.040971 | 4,060.049737 | 33.281609 |
[
3.3646086541796203,
2.366938316556243,
-5.316205253791395e-10,
0,
0,
0,
-2.4732183985852667,
3.515686051909774,
1.4455338632310126,
1.7316609154049134,
1.2181905812027127,
-2.736081402697661e-10,
-0.03214843488487827,
3.515686051909774,
2.8644971414622598,
4.172730879105302,
1.218190... | [
5.029704827839206,
0,
-2.8644971422518917,
-3.330192347319171,
4.733876633112486,
-0.05920703655945762,
0,
0,
5.78820132
] | [
41,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002389453> | NbFeF6 | Fm-3m | F-Fe-Nb | 8 | # generated using pymatgen
data_NbFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78820132
_cell_length_b 5.78820132
_cell_length_c 5.78820132
_cell_angle_alpha 90.58608405
_cell_angle_beta 119.66220306
_cell_angle_gamma 119.66220306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012232 | null | null | 0.036297 | 4,060.049737 | 74.87854 |
[
1.3044312238724467,
2.199030331690389,
2.1108684188454063,
0,
0,
0,
1.7502589255470964,
0.48224554853483015,
1.102175236867965,
-0.41592606819807476,
1.7671934193325374,
1.102175236867965,
3.024788515942968,
2.6308672440482406,
3.1195616008228475,
0.8586035221977972,
3.91581511484594... | [
5.011590567496993,
0,
-0.5300590561545935,
-2.4027281197521,
4.398060663380778,
-0.5300590561545935,
0,
0,
5.28185495
] | [
41,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003775512> | NbFeF6 | C2/m | F-Fe-Nb | 8 | # generated using pymatgen
data_NbFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03954389
_cell_length_b 5.03954389
_cell_length_c 5.28185495
_cell_angle_alpha 96.03753528
_cell_angle_beta 96.03753528
_cell_angle_gamma 117.58522669
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070642 | null | null | 0.042955 | 4,060.049737 | 36.315884 |
[
0.2368649964872635,
3.54197072604376,
-0.3786596857829428,
1.80713427689219,
1.1679746099363475,
2.848709501541791,
5.10530923813338,
0.08173407488184993,
-2.423854673338332,
-0.6583407975360903,
0.9953060382246723,
4.298966270717793,
1.5817146304103635,
0.9953060382246722,
-0.0374500772... | [
5.159371882161513,
0,
-2.51028088281987,
-3.1405385608098535,
4.747992232214825,
-0.7170883046494684,
0,
0,
5.73765007
] | [
19,
19,
15,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003469442> | K2PF5 | I4mm | F-K-P | 8 | # generated using pymatgen
data_K2PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73765007
_cell_length_b 5.73765007
_cell_length_c 5.73765007
_cell_angle_alpha 97.17956859
_cell_angle_beta 115.94513472
_cell_angle_gamma 115.94513472
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09646 | null | null | -0 | 4,229.328335 | 19.366322 |
[
0,
0,
0,
3.92837407555634,
2.7777799478633227,
6.80414349,
1.3094580251854466,
0.9259266492877742,
2.2680478300000004,
2.6189160503708937,
1.851853298575548,
4.536095660000001
] | [
3.9283740755563397,
0,
2.2680478300000004,
1.3094580251854466,
3.703706597151097,
2.2680478300000004,
0,
0,
4.53609566
] | [
25,
45,
45,
82
] | [
1,
1,
1
] | mp-4652 | MnRh2Pb | Fm-3m | Mn-Pb-Rh | 4 | # generated using pymatgen
data_MnRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53609566
_cell_length_b 4.53609566
_cell_length_c 4.53609566
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023401 | 0 | null | 0.072819 | 4,526.852878 | 151.760773 |
[
1.7767011799999999,
2.1638217,
2.1638217000000006,
-1.3249586594152922e-16,
2.1638217,
1.3249586594152922e-16,
0,
0,
2.1638217,
1.77670118,
0,
1.0879157065641628e-16
] | [
3.55340236,
0,
2.1758314131283255e-16,
-2.6499173188305844e-16,
4.3276434,
2.6499173188305844e-16,
0,
0,
4.3276434
] | [
25,
45,
45,
82
] | [
1,
1,
1
] | alex<agm004040425> | MnRh2Pb | P4/mmm | Mn-Pb-Rh | 4 | # generated using pymatgen
data_MnRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55340236
_cell_length_b 4.32764340
_cell_length_c 4.32764340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062279 | null | null | 0.073659 | 4,526.852878 | 141.222305 |
[
0,
0,
0,
0.1423055578666339,
2.7655951746525425,
0.2670333456727279,
2.6113085531011344,
0.9218650582175142,
0.2670333464535016,
1.376807055483884,
1.8437301164350284,
-2.049482403546499
] | [
3.8458100507183848,
0,
-2.049482402765726,
-1.0921959397506167,
3.6874602328700568,
-2.0494824043272724,
0,
0,
4.633031499219227
] | [
25,
45,
45,
82
] | [
1,
1,
1
] | alex<agm002376700> | MnRh2Pb | I4/mmm | Mn-Pb-Rh | 4 | # generated using pymatgen
data_MnRh2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35782435
_cell_length_b 4.35782435
_cell_length_c 4.63303150
_cell_angle_alpha 118.05373637
_cell_angle_beta 118.05373637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.019484 | null | null | 0.067236 | 4,526.852878 | 144.747131 |
[
3.7888777009972654,
0.012903369903058974,
2.3306234497477253e-16,
0.7883464674068461,
2.2483921466666654,
1.9201465000000002,
2.721151974276825,
1.6598299839799113,
1.9201465000000002,
1.9053081765720294,
0.564783199496267,
1.9201465000000002
] | [
3.8061969399999995,
0,
2.330623449747725e-16,
-1.0890091093878316,
3.647080243939758,
2.3306234497477253e-16,
0,
0,
3.840293
] | [
60,
28,
6,
6
] | [
1,
1,
1
] | mp-5383 | NdNiC2 | Amm2 | C-Nd-Ni | 4 | # generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80619694
_cell_length_b 3.80619694
_cell_length_c 3.84029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.62549444
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.00005 | 2,411.035933 | 115.734276 |
[
3.4692060451920606,
0.288011527757743,
6.91844327620646,
0.19749320288707592,
3.475534154476387,
3.1676538412064597,
2.323196611924491,
1.8183341876508752,
4.584514019127613,
1.7571652774959998,
2.3697999711367634,
0.8337245841276124,
2.055849996825116,
1.518408548413568,
2.6626117637050... | [
3.7646955656141294,
0,
-0.5674799189262808,
-0.09812204434103719,
3.7634166346777267,
-0.5674799189262808,
0,
0,
7.50157887
] | [
60,
60,
28,
28,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002258149> | NdNiC2 | Cc | C-Nd-Ni | 8 | # generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80722552
_cell_length_b 3.80722552
_cell_length_c 7.50157887
_cell_angle_alpha 98.57207386
_cell_angle_beta 98.57207386
_cell_angle_gamma 90.18722957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010394 | null | null | -0 | 2,411.035933 | 118.498947 |
[
0.37677908108946057,
3.0615690330237877,
0.816211235773842,
1.6438705787491266,
2.041046022015858,
-1.9286712975747498,
2.9109620764087927,
1.020523011007929,
0.8162112374252501,
0,
0,
0,
2.190488342241761,
2.551307527519822,
1.6438659297268752,
0.2753175258819289,
0.5102615055039644... | [
4.178053574068458,
0,
-1.9286712959233416,
-0.8903124165702048,
4.082092044031716,
-1.9286712992261579,
0,
0,
5.489765068348592
] | [
30,
30,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm002861202> | ZnGeN2 | I-42d | Ge-N-Zn | 8 | # generated using pymatgen
data_ZnGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60172844
_cell_length_b 4.60172844
_cell_length_c 5.48976507
_cell_angle_alpha 114.77897159
_cell_angle_beta 114.77897159
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033209 | null | null | -0 | 1,663.831186 | 167.42984 |
[
0.6966512768461843,
1.1210598401742653,
5.938981317621996,
3.8228946442058707,
3.8826349763374783,
9.545958932089736,
1.4567505551110398,
1.7738243537679537,
2.311177347628078,
4.582993922470726,
4.535399489931167,
5.9181549620958185,
3.1919536807413946,
4.186568527837823,
3.293355139412... | [
3.718731102967844,
0,
0.7791503371399233,
1.5609140963490662,
5.656459330105432,
1.8140251925778905,
0,
0,
9.26396075
] | [
60,
60,
60,
60,
28,
28,
28,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002202236> | Nd4Ni3C5 | C2/m | C-Nd-Ni | 12 | # generated using pymatgen
data_Nd4Ni3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79947842
_cell_length_b 6.14187857
_cell_length_c 9.26396075
_cell_angle_alpha 72.82126538
_cell_angle_beta 78.16653727
_cell_angle_gamma 71.98239867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000334 | null | null | -0 | 2,561.485052 | 101.960663 |
[
3.0527551997496243,
1.3345138333263835,
3.79529290244,
3.15465104007719e-8,
4.905943887117118,
7.94951017744,
3.0527552311105017,
5.346695496637797,
4.893524463285322,
1.8563319740137542e-10,
0.893762223805705,
0.7393071882853215,
3.0527552002395617,
3.6933998623413804,
1.468189534487722... | [
6.10551046,
0,
3.7385469209998416e-16,
-3.052755228703865,
6.240457720443502,
4.253890779355165e-16,
0,
0,
8.30843455
] | [
55,
55,
55,
55,
3,
3,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-541190 | Cs2LiVO4 | Cmc2_1 | Cs-Li-O-V | 16 | # generated using pymatgen
data_Cs2LiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10551046
_cell_length_b 6.94713085
_cell_length_c 8.30843455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.06731215
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.9955 | null | null | 4,718.235669 | 22.142286 |
[
0.8338199298596113,
0,
7.475093405224043,
4.021361809664257,
0,
4.737002350849006,
4.021361810126727,
3.144857919052072,
10.283589685779875,
5.689001669845949,
3.144857919052072,
3.0474271572884946,
4.855181739986338,
3.144857919052072,
6.665508421534185,
0,
0,
0,
2.4275908702244... | [
4.855181739523869,
0,
1.1189210866033155,
2.4275908706868727,
6.289715838104144,
0.5594605436936638,
0,
0,
11.093174669469734
] | [
55,
55,
55,
55,
3,
3,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004768338> | Cs2LiVO4 | Fddd | Cs-Li-O-V | 16 | # generated using pymatgen
data_Cs2LiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98244660
_cell_length_b 6.76511041
_cell_length_c 11.09317467
_cell_angle_alpha 85.25634089
_cell_angle_beta 77.02225203
_cell_angle_gamma 68.39252993
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051923 | null | null | -0.000062 | 4,718.235669 | 19.826395 |
[
2.4673560329833273,
6.783417740375406,
-1.2058333058307202,
1.2019987800586678,
0.9446230821927271,
6.64619684379714,
3.894703784116806,
1.8324432096097807,
4.864328681375326,
-0.2253489710748106,
5.895597612958353,
0.5760348565910937,
4.278047128600625,
2.9752779421948397,
0.13185575327... | [
5.8973205640705215,
0,
-1.386705538102726,
-2.2279657510285262,
7.728040822568134,
-1.323963033930853,
0,
0,
8.15103211
] | [
55,
55,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004976446> | CsLiV2O6 | C2/c | Cs-Li-O-V | 20 | # generated using pymatgen
data_CsLiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05816326
_cell_length_b 8.15103211
_cell_length_c 8.15103211
_cell_angle_alpha 99.34790544
_cell_angle_beta 103.23224077
_cell_angle_gamma 103.23224077
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.017425 | null | null | 0 | 3,615.31492 | 19.468079 |
[
2.0145275,
2.0145275,
8.0349475,
2.0145275,
2.0145275,
13.758224534355,
2.0145275,
2.0145275,
2.3116704656450002,
0,
0,
4.66576545409,
0,
0,
11.40412954591,
0,
0,
0,
0,
0,
6.452046772605,
2.0145275,
0,
4.270076429505,
2.0145275,
0,
11.799818570494999,
-1.2335423... | [
4.029055,
0,
2.4670846546693195e-16,
-2.4670846546693195e-16,
4.029055,
2.4670846546693195e-16,
0,
0,
16.069895
] | [
55,
56,
56,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505814 | CsBa2Nb3O10 | P4/mmm | Ba-Cs-Nb-O | 16 | # generated using pymatgen
data_CsBa2Nb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02905500
_cell_length_b 4.02905500
_cell_length_c 16.06989500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 1.4077 | null | 0.000078 | 4,681.543963 | 90.933701 |
[
3.3636921849999992,
1.9420285884807902,
5.956397641369455,
-1.285171390419393e-15,
3.884057176961581,
2.7137408686305466,
0,
0,
0,
0,
0,
4.335069255,
3.3636921849999992,
1.9420285884807902,
2.0270052943703623,
-1.285171390419393e-15,
3.884057176961581,
6.64313321562964,
3.3636921... | [
6.727384370000001,
0,
1.9057128913832027e-15,
-3.3636921850000023,
5.826085765442371,
4.1193348676772166e-16,
0,
0,
8.67013851
] | [
55,
55,
55,
56,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004668899> | Cs3BaNb2O8 | P-3m1 | Ba-Cs-Nb-O | 14 | # generated using pymatgen
data_Cs3BaNb2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72738437
_cell_length_b 6.72738437
_cell_length_c 8.67013851
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.040082 | null | null | 0.002938 | 5,185.966111 | 35.076561 |
[
1.915732454556216,
1.3546274095558517,
3.318145945000003,
5.747197363668645,
4.0638822286675484,
9.954437835,
3.8314649091124307,
2.7092548191117,
6.636291890000002,
0,
0,
0,
4.941363663984121,
1.1396209471111458,
4.713890855304802,
1.6116673993690545,
1.1396209471111451,
6.6362918... | [
5.747197363668646,
0,
3.3181459449999995,
1.915732454556214,
5.418509638223397,
3.318145945000001,
0,
0,
6.63629189
] | [
55,
55,
81,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-504603 | Cs2TlFeF6 | Fm-3m | Cs-F-Fe-Tl | 10 | # generated using pymatgen
data_Cs2TlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63629189
_cell_length_b 6.63629189
_cell_length_c 6.63629189
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.9057 | null | 0.024194 | 4,956.841664 | 30.222023 |
[
3.1821896350000007,
1.8372380423796861,
5.361667269934642,
0,
0,
0,
-2.3552934676670165e-16,
3.674476084759373,
2.6922904300653596,
0,
0,
4.02697885,
3.1821896350000007,
1.8372380423796861,
1.1559404129928048,
-2.3552934676670165e-16,
3.674476084759373,
6.898017287007196,
-1.9354... | [
6.364379270000001,
0,
1.8028819156784727e-15,
-3.1821896350000016,
5.511714127139059,
3.8970583507826337e-16,
0,
0,
8.0539577
] | [
55,
55,
55,
81,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677320> | Cs3TlFe2F9 | P-3m1 | Cs-F-Fe-Tl | 15 | # generated using pymatgen
data_Cs3TlFe2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36437927
_cell_length_b 6.36437927
_cell_length_c 8.05395770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.068563 | null | null | 0.031882 | 4,666.684767 | 35.683296 |
[
0.7638633646836849,
0.7910866869542311,
4.082766375487338,
3.3870657847462367,
3.5077776457785297,
6.205578445344705,
0,
0,
0,
1.702180316276525,
1.7628444105161087,
9.09796841181415,
2.448748833153397,
2.536019922216652,
1.1903764090178928,
2.0754645747149607,
2.1494321663663802,
... | [
4.3015004679277675,
0,
-0.8047872984718485,
-0.1505713184978461,
4.2988643327327605,
-0.8047872999546877,
0,
0,
11.897919419258578
] | [
55,
55,
81,
26,
26,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004592166> | Cs2TlFe2F7 | I4/mmm | Cs-F-Fe-Tl | 12 | # generated using pymatgen
data_Cs2TlFe2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37613858
_cell_length_b 4.37613858
_cell_length_c 11.89791942
_cell_angle_alpha 100.59721209
_cell_angle_beta 100.59721209
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.007495 | null | null | 0.036347 | 4,587.116853 | 50.694496 |
[
3.684931641859778,
4.99992192,
0.2157584613061196,
1.7561274489458267,
1.66664064,
7.242005523903818,
1.5755723234671697,
4.99992192,
3.758983686677453,
3.8654867673384348,
1.66664064,
3.698780298532485,
4.968370673390868,
4.99992192,
5.2101574100366825,
0.47268841741473683,
1.666640... | [
5.441059090805605,
0,
-1.1568492147900635,
-4.0820922502097924e-16,
6.66656256,
4.0820922502097924e-16,
0,
0,
8.6146132
] | [
55,
55,
81,
81,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005052216> | CsTlFeF4 | P2_1/m | Cs-F-Fe-Tl | 14 | # generated using pymatgen
data_CsTlFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56268138
_cell_length_b 6.66656256
_cell_length_c 8.61461320
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.00318774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.071818 | null | null | 0.02562 | 4,941.296874 | 17.663004 |
[
0,
0,
0,
1.6953460484503027,
2.8198276831213365,
1.1408112853873175e-15,
1.6368115161356194,
2.8536226490964696,
5.1695071200000005,
4.884084848652541,
2.8198277401008793,
2.0441074840843187e-15,
-1.6368115161356214,
2.8536226490964696,
5.169507119999999,
3.2897154978971552,
0.058298... | [
6.579430930000001,
0,
1.863801092915161e-15,
-3.2897154650000022,
5.697954327825074,
4.028739514317797e-16,
0,
0,
10.33901424
] | [
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | [
1,
1,
1
] | mp-1026740 | LaMg14Cd | P-6m2 | Cd-La-Mg | 16 | # generated using pymatgen
data_LaMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57943093
_cell_length_b 6.57943093
_cell_length_c 10.33901424
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.078581 | 0 | null | -0 | 1,262.497192 | 35.287685 |
[
-1.1387916392791733,
4.674853466178008,
5.891109091749633,
4.693008328590261,
1.0614961873276454,
5.891109091749634,
3.238402358106185,
1.9627635662271385,
2.362551151749633,
0.3158143312049026,
3.773586087278515,
2.362551151749633,
0,
0,
3.52855794,
0.6206511797325909,
1.00170374825... | [
6.406216559446541,
0,
-1.1660067882503664,
-2.851999870135454,
5.736349653505654,
-1.1660067882503664,
0,
0,
7.05711588
] | [
55,
55,
81,
81,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004583232> | Cs2Tl2FeF6 | C2/m | Cs-F-Fe-Tl | 11 | # generated using pymatgen
data_Cs2Tl2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51146546
_cell_length_b 6.51146546
_cell_length_c 7.05711588
_cell_angle_alpha 100.31558272
_cell_angle_beta 100.31558272
_cell_angle_gamma 113.50636953
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.079117 | null | null | 0.01544 | 5,330.350625 | 33.153908 |
[
2.9309655861768253,
5.0849192646072225,
0.0013801959644756602,
2.9309655561022248,
1.6881011320358095,
3.1882613811536693,
5.861931141520614,
3.405105515606129,
3.1896415773194136,
4.129369415062911,
3.167392783122006,
4.33071118111099,
7.594492985109879,
3.167392783122006,
2.04857197361... | [
5.861931170063459,
0,
0.0027603925367070074,
2.930965586179965,
5.098861182716347,
0.0013801959636424827,
0,
0,
6.37376237
] | [
55,
81,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072297> | CsTlFeF6 | P312 | Cs-F-Fe-Tl | 9 | # generated using pymatgen
data_CsTlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86193182
_cell_length_b 5.88123682
_cell_length_c 6.37376237
_cell_angle_alpha 89.98655395
_cell_angle_beta 89.97301933
_cell_angle_gamma 60.10852404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074583 | null | null | 0.021004 | 4,683.454123 | 13.6587 |
[
0,
0,
0,
1.9967419999999998,
1.996742,
6.892086114816,
1.9967419999999998,
1.996742,
2.5732578851840002,
0,
0,
4.732672,
-1.2226518495115422e-16,
1.996742,
7.977704279552,
-1.2226518495115422e-16,
1.996742,
1.487639720448,
1.996742,
0,
1.487639720448,
1.996742,
0,
7.977... | [
3.993484,
0,
2.4453036990230844e-16,
-2.4453036990230844e-16,
3.993484,
2.4453036990230844e-16,
0,
0,
9.465344
] | [
59,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551900 | PrBi2BrO4 | P4/mmm | Bi-Br-O-Pr | 8 | # generated using pymatgen
data_PrBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99348400
_cell_length_b 3.99348400
_cell_length_c 9.46534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.2269 | null | -0.000003 | 5,020.013182 | 65.141129 |
[
1.420136,
0.5692555758536332,
1.2496994397837942,
4.260408,
4.702703303303539,
3.336399404431824,
4.260408,
3.06148978463312,
-0.2665931736775396,
1.4201359999999998,
2.2104690945240524,
4.852692017893158,
4.260408,
1.2883876706828257,
2.828426138579734,
1.4201359999999998,
3.9835712... | [
5.680544,
0,
3.4783300135078514e-16,
-3.22814378329815e-16,
5.2719588791571725,
-2.4014510157843816,
0,
0,
6.98754986
] | [
38,
38,
83,
83,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-547244 | SrBiClO2 | Cmcm | Bi-Cl-O-Sr | 10 | # generated using pymatgen
data_SrBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68054400
_cell_length_b 5.79314400
_cell_length_c 6.98754986
_cell_angle_alpha 114.48992869
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055635 | 3.3015 | null | 0.000002 | 4,356.301926 | 38.843792 |
[
3.2170890525000004,
2.0857486564753436,
-0.016201976642644736,
1.0723630174999998,
4.557284487608559,
6.118829135021054,
3.2170890525000004,
2.234750096278197,
4.05660042021253,
1.0723630174999998,
4.408283047805706,
2.046026738165879,
3.2170890525,
6.244668515483344,
-0.2468701514784131... | [
4.28945207,
0,
2.6265318738107444e-16,
-4.067684638266065e-16,
6.643033144083903,
-1.8878213816215916,
0,
0,
7.99044854
] | [
38,
38,
83,
83,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002169382> | SrBiClO2 | P2_1/m | Bi-Cl-O-Sr | 10 | # generated using pymatgen
data_SrBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28945207
_cell_length_b 6.90606682
_cell_length_c 7.99044854
_cell_angle_alpha 105.86412318
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046608 | null | null | 0.000021 | 4,356.301926 | 36.142521 |
[
0,
0,
0,
0,
0,
4.813338165,
1.931364825149813,
2.656823172426147,
7.724222942203884,
2.100168929478474e-10,
3.7244968923850634,
1.6936128923477487,
1.931364825099382,
1.7624703170987455,
0.4408799807454569,
5.249215254400131e-11,
0.9309102893410931,
7.282868937643096,
2.604476348... | [
3.86272965,
0,
2.365239750922038e-16,
-1.9313648246401702,
6.38132006481121,
-0.20884049544836797,
0,
0,
9.62667633
] | [
25,
25,
51,
51,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | mp-554061 | MnSbS2Br | C2/m | Br-Mn-S-Sb | 10 | # generated using pymatgen
data_MnSbS2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86272965
_cell_length_b 6.67045952
_cell_length_c 9.62667633
_cell_angle_alpha 91.79412447
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.83041828
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.015753 | 0.6737 | null | null | 3,518.0148 | 23.41432 |
[
0,
0,
3.9432265,
0,
0,
0,
-8.86220438515532e-16,
3.4335552941125287,
6.0191932960960015,
2.9735461100000005,
1.7167776470562641,
1.867259703904002,
-1.492501591580916,
4.295251489777714,
6.5703617233600005,
5.581037831608883e-16,
1.7101629027821559,
6.570361723360001,
1.492501591... | [
5.947092220000001,
0,
1.684674115015484e-15,
-2.973546110000002,
5.150332941168792,
3.6415437257285635e-16,
0,
0,
7.886453
] | [
37,
49,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-504506 | RbIn(MoO4)2 | P-3m1 | In-Mo-O-Rb | 12 | # generated using pymatgen
data_RbIn(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94709222
_cell_length_b 5.94709222
_cell_length_c 7.88645300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 3.9692 | null | -0.000002 | 3,505.461578 | 16.555231 |
[
3.826978331614954,
2.361659024398298,
6.234615482302205,
0,
0,
0,
5.648356185577491,
3.485645907238746,
9.638687359110703,
2.0056004776524174,
1.2376721415578502,
2.8305436054937063,
6.176542799720226,
3.811594103378696,
7.994318353879113,
4.922226285872921,
1.8256295442093575,
9.6... | [
5.284377058293474,
0,
1.6973911423022052,
2.369579604936434,
4.723318048796596,
1.6973911423022052,
0,
0,
9.07444868
] | [
37,
49,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004878474> | RbIn(MoO4)2 | R-3 | In-Mo-O-Rb | 12 | # generated using pymatgen
data_RbIn(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55029527
_cell_length_b 5.55029527
_cell_length_c 9.07444868
_cell_angle_alpha 72.19249784
_cell_angle_beta 72.19249784
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.022362 | null | null | 0 | 3,505.461578 | 22.194691 |
[
0,
0,
3.48570198,
2.601643786454539,
2.6372524967109405,
5.252632826704197,
2.601643786454539,
2.6372524967109405,
1.7187711332958033,
0,
0,
0,
4.28087965951194,
4.339472078747711,
1.4402146755520435,
3.9372768089539782,
1.3196534582029396,
3.2300012607236055e-16,
0.9224079133971... | [
5.27499237,
0,
3.230001260723605e-16,
-0.07170479709092148,
5.274504993421881,
3.230001260723605e-16,
0,
0,
6.97140396
] | [
59,
83,
83,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004904685> | PrBi2IO8 | Cmmm | Bi-I-O-Pr | 12 | # generated using pymatgen
data_PrBi2IO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27499237
_cell_length_b 5.27499237
_cell_length_c 6.97140396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.77886535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047444 | null | null | -0 | 4,445.636886 | 64.984329 |
[
-1.8550363629905694e-16,
3.0295042852879996,
7.693638285287999,
-1.0009220239566009e-16,
1.634629714712,
3.029504285288,
-4.71099474993774e-16,
7.693638285287999,
6.298763714712,
-3.856880410903771e-16,
6.298763714712,
1.6346297147120004,
0,
0,
0,
-2.8559583869471703e-16,
4.664134,
... | [
3.08426,
0,
1.8885645683691079e-16,
-5.711916773894341e-16,
9.328268,
5.711916773894341e-16,
0,
0,
9.328268
] | [
21,
21,
21,
21,
26,
26,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-542023 | Sc2FeB2Rh5 | P4/mbm | B-Fe-Rh-Sc | 20 | # generated using pymatgen
data_Sc2FeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08426000
_cell_length_b 9.32826800
_cell_length_c 9.32826800
_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 | null | 0.0328 | 6,807.753565 | 187.950745 |
[
-9.007211058600131e-10,
1.915192937638761,
5.183401855,
-8.941236175431521e-10,
1.9011647388479824,
2.0123950838274234e-16,
3.2778483441037904,
1.9055996340549126,
4.0241926907786526e-16,
-1.5810045289397765,
4.790300447463579,
5.183401855,
-1.6424114775876955,
4.748958287088742,
4.02111... | [
6.55569669,
0,
4.014206483794699e-16,
-3.2778483476805618,
5.69964684093338,
4.0260095377963716e-16,
0,
0,
10.36680371
] | [
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | [
1,
1,
1
] | mp-1026745 | LaMg14Cd | Amm2 | Cd-La-Mg | 16 | # generated using pymatgen
data_LaMg14Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55569669
_cell_length_b 6.57497254
_cell_length_c 10.36680371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.90306745
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.072574 | 0 | null | -0 | 1,262.497192 | 35.218353 |
[
-1.2169064190533424e-16,
1.987359,
7.871911308225999,
1.987359,
0,
1.091154691774,
0,
0,
4.481533,
1.9873589999999999,
1.987359,
4.481533,
-1.2169064190533424e-16,
1.987359,
2.8481934828199997,
1.987359,
0,
6.11487251718,
0,
0,
0,
1.9873589999999999,
1.987359,
2.4338128... | [
3.974718,
0,
2.4338128381066847e-16,
-2.4338128381066847e-16,
3.974718,
2.4338128381066847e-16,
0,
0,
8.963066
] | [
39,
39,
30,
30,
33,
33,
8,
8
] | [
1,
1,
1
] | mp-546011 | YZnAsO | P4/nmm | As-O-Y-Zn | 8 | # generated using pymatgen
data_YZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97471800
_cell_length_b 3.97471800
_cell_length_c 8.96306600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.2015 | 74.648659 | -0 | 2,704.002739 | 74.025047 |
[
3.6128184010682336,
2.136433935259472,
2.356178666590284,
2.1953049966631664,
1.2981898264604441,
9.789786323654361,
4.674387119654134,
2.7641907675226824,
7.440299488457135,
1.1337362780772653,
0.6704329941972337,
4.705665501787511,
0.639342890176502,
0.3780743162833967,
7.2983228747597... | [
3.919591120053508,
0,
0.7474261551223219,
1.888532277677891,
3.4346237617199162,
0.7474261551223218,
0,
0,
10.65111268
] | [
39,
39,
30,
30,
33,
33,
8,
8
] | [
1,
1,
1
] | alex<agm002177010> | YZnAsO | R-3m | As-O-Y-Zn | 8 | # generated using pymatgen
data_YZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99021809
_cell_length_b 3.99021809
_cell_length_c 10.65111268
_cell_angle_alpha 79.20389064
_cell_angle_beta 79.20389064
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.007696 | null | null | -0.000049 | 2,704.002739 | 83.214211 |
[
0.2852037769099997,
5.015602716440999,
7.067545299212001,
3.3407402769099996,
6.920567783559001,
1.1318817007880007,
5.825869223090001,
1.0368792164410001,
5.231595200788,
2.77033272309,
2.941844283559,
2.9678317992120005,
5.825869223090001,
2.941844283559,
1.1318817007880004,
2.770332... | [
6.111073,
0,
3.7419529944029067e-16,
-4.872530998967355e-16,
7.957447,
4.872530998967355e-16,
0,
0,
8.199427
] | [
48,
48,
48,
48,
48,
48,
48,
48,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-7373 | CdAs | Pbca | As-Cd | 16 | # generated using pymatgen
data_CdAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11107300
_cell_length_b 7.95744700
_cell_length_c 8.19942700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | 0.015695 | 0.0919 | null | 0.000009 | 2,379.835117 | 47.192234 |
[
1.508634069350445,
1.0561593194571484,
2.1536651802139333,
4.083854672991316,
2.859010849493467,
5.563120626028771,
0,
0,
0
] | [
4.166703763944035,
0,
1.5656224131213523,
1.4257849783977254,
3.915170168950615,
1.5656224131213523,
0,
0,
4.58554098
] | [
48,
48,
33
] | [
1,
1,
1
] | alex<agm002061185> | Cd2As | C2/m | As-Cd | 3 | # generated using pymatgen
data_Cd2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45113399
_cell_length_b 4.45113399
_cell_length_c 4.58554098
_cell_angle_alpha 69.40648927
_cell_angle_beta 69.40648927
_cell_angle_gamma 64.93989140
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.089424 | null | null | 0.000001 | 1,974.87119 | 43.437275 |
[
0,
0,
0,
-1.717980919464659e-16,
2.80567576,
4.11277583,
2.144900807696941,
0.6782606117093841,
4.656934975515757,
3.37274948679185,
3.483936371709384,
7.042644580305129,
1.3102260392850642,
4.418971194476634,
6.054441863337173,
4.207424255203726,
1.6132954344766337,
5.645137692483... | [
5.517650294488791,
0,
-0.6387479341791155,
-3.435961838929318e-16,
5.61135152,
3.435961838929318e-16,
0,
0,
8.22555166
] | [
48,
48,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002136159> | CdAs4 | P2_1/c | As-Cd | 10 | # generated using pymatgen
data_CdAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55449941
_cell_length_b 5.61135152
_cell_length_c 8.22555166
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.60342258
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.021815 | null | null | -0.000005 | 3,263.500085 | 45.821411 |
[
2.1144915611599844,
2.2604944324289837,
7.827689456009253,
4.228983122320943,
4.516734527150881,
1.3887642502361228,
3.5253984254660162,
2.2550832895107864,
3.5312789447122808,
1.409218590807203,
0,
2.8420378506463737,
1.4109068632699615,
4.522145670069078,
2.8368968196912565,
2.819764... | [
4.228983123354537,
0,
1.388764250139272,
2.1144915601263916,
6.7772289595798645,
0.6943821252149575,
0,
0,
7.133307330891146
] | [
48,
48,
48,
48,
48,
48,
48,
48,
33
] | [
1,
1,
1
] | alex<agm003266769> | Cd8As | I4/mmm | As-Cd | 9 | # generated using pymatgen
data_Cd8As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45117562
_cell_length_b 7.13330733
_cell_length_c 7.13330733
_cell_angle_alpha 84.41377397
_cell_angle_beta 71.82023329
_cell_angle_gamma 71.82023329
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.077166 | null | null | -0.000434 | 1,507.64353 | 51.857086 |
[
1.4768984886710803,
1.0443249364634843,
2.5580632199999993,
0,
0,
0,
3.692246221677701,
2.6108123411587116,
3.8370948299999985,
3.692246221677701,
2.6108123411587116,
6.395158049999998,
2.953796977342161,
0.5221624682317424,
5.1161264399999995,
1.4768984886710803,
2.610812341158712,
... | [
4.430695466013242,
0,
2.5580632199999993,
1.4768984886710799,
4.177299745853939,
2.5580632199999993,
0,
0,
5.1161264399999995
] | [
64,
64,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-542633 | GdCo2 | Fd-3m | Co-Gd | 6 | # generated using pymatgen
data_GdCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11612644
_cell_length_b 5.11612644
_cell_length_c 5.11612644
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 0 | 0 | null | -0.102478 | 2,928.630508 | 143.279785 |
[
2.6348828285498223,
2.8031744987933576,
1.7351334735560682,
1.2586912746320005,
1.3390847003409418,
5.061773065798167,
1.8184735841428346,
4.142259199134299,
-1.5480213454881633,
4.021887570629899,
2.0711295995671497,
7.312913654511836,
0.5188187492489779,
0.5519560382846455,
2.086407385... | [
4.1502010380779755,
0,
-1.0320142303459254,
-0.2566269348961531,
4.142259199134299,
-1.0320142303152007,
0,
0,
8.860935000015361
] | [
66,
66,
40,
40,
51,
51
] | [
1,
1,
1
] | mp-5068 | DyZrSb | I4/mmm | Dy-Sb-Zr | 6 | # generated using pymatgen
data_DyZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27659000
_cell_length_b 4.27659000
_cell_length_c 8.86093500
_cell_angle_alpha 103.96428879
_cell_angle_beta 103.96428879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.000089 | 3,075.807225 | 81.835312 |
[
1.6846001050952246,
1.7180856192531964,
12.008396001393722,
3.369530309816187,
3.4365079434083223,
8.433671049668186,
0.8345001244356363,
0.8510879044222426,
5.948597723423934,
2.5194303291565983,
2.569510228577369,
2.373872771698399,
0,
0,
0,
0.40720772698028307,
0.41530197906759525... | [
4.288426381545014,
0,
-0.60160269865475,
-0.08439594729319044,
4.287595847830565,
-0.6016026983870023,
0,
0,
15.585474170133873
] | [
66,
66,
66,
66,
40,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003653153> | Dy4ZrSb5 | I4/mmm | Dy-Sb-Zr | 10 | # generated using pymatgen
data_Dy4ZrSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33041876
_cell_length_b 4.33041876
_cell_length_c 15.58547417
_cell_angle_alpha 97.98563569
_cell_angle_beta 97.98563569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042955 | null | null | -0.000007 | 3,201.500418 | 70.21653 |
[
2.9484106556792637,
1.8013150095163815,
4.922282476639868,
0,
0,
0,
1.4994834676278843,
0.9161010429659787,
2.3755427086690175,
4.397337843730643,
2.686528976066784,
7.469022244610719
] | [
4.048913992030648,
0,
1.195687631639868,
1.8479073193278797,
3.602630019032763,
1.195687631639868,
0,
0,
7.45318969
] | [
66,
40,
51,
51
] | [
1,
1,
1
] | alex<agm003633412> | DyZrSb2 | R-3m | Dy-Sb-Zr | 4 | # generated using pymatgen
data_DyZrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22177373
_cell_length_b 4.22177373
_cell_length_c 7.45318969
_cell_angle_alpha 73.54756545
_cell_angle_beta 73.54756545
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072011 | null | null | 0.000018 | 3,155.19222 | 75.716194 |
[
0,
0,
0,
1.760991578624907,
4.6795805319101955,
3.438453197214538,
0.9494455560634952,
2.5230143029603584,
5.436494976821734,
4.471428708463355,
2.5230143029603584,
4.539353332265519,
3.659882688137025,
4.6795805319101955,
6.537395112808458,
3.2889910772518536,
1.5374234701678913,
... | [
5.420874261911979,
0,
2.2018002710377047,
2.710437134688401,
7.202594834870554,
1.1009001370814693,
0,
0,
7.774048036954803
] | [
57,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003671911> | La(Mg2Cd)4 | I4/mmm | Cd-La-Mg | 13 | # generated using pymatgen
data_La(Mg2Cd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85096592
_cell_length_b 7.77404804
_cell_length_c 7.77404804
_cell_angle_alpha 81.85885124
_cell_angle_beta 67.89445183
_cell_angle_gamma 67.89445183
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.061594 | null | null | 0 | 1,420.662984 | 39.588898 |
[
-2.1596623694688108e-16,
3.52699630778842,
-1.2392226129562391,
2.157182275,
3.52699630778842,
2.499142757043761,
0,
0,
3.73836537,
2.157182275,
0,
1.3208931841280776e-16,
-1.0385225451151225e-16,
1.6960360257964702,
1.201769375316512,
2.157182275,
1.7283282869715408,
5.03757136440... | [
4.31436455,
0,
2.641786368256155e-16,
-4.3193247389376216e-16,
7.05399261557684,
-2.4784452259124783,
0,
0,
7.47673074
] | [
66,
66,
66,
40,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003560662> | Dy3ZrSb4 | Cmmm | Dy-Sb-Zr | 8 | # generated using pymatgen
data_Dy3ZrSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31436455
_cell_length_b 7.47673074
_cell_length_c 7.47673074
_cell_angle_alpha 109.35910543
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036585 | null | null | 0.000029 | 3,194.29855 | 71.940689 |
[
2.413229365,
0,
1.4776768087278247e-16,
2.413229365,
2.78127019,
2.7812701900000003,
-1.7030368178737255e-16,
2.78127019,
1.7030368178737255e-16,
0,
0,
2.78127019,
1.1473949991746457,
4.6154526873317465,
1.8341824973317467,
1.1473949991746457,
1.8341824973317462,
0.9470876926682538... | [
4.82645873,
0,
2.9553536174556495e-16,
-3.406073635747451e-16,
5.56254038,
3.406073635747451e-16,
0,
0,
5.56254038
] | [
64,
64,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301511> | GdVO4 | P4/nbm | Gd-O-V | 12 | # generated using pymatgen
data_GdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82645873
_cell_length_b 5.56254038
_cell_length_c 5.56254038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 0.085331 | null | null | 0.093675 | 2,544.829679 | 129.134216 |
[
0,
0,
0,
2.532008155208577,
1.7904001365676256,
4.385566769999999,
1.2660040776042887,
0.8952000682838133,
2.192783385
] | [
3.7980122328128663,
0,
2.1927833849999994,
1.266004077604288,
3.5808002731352513,
2.1927833849999994,
0,
0,
4.38556677
] | [
41,
51,
44
] | [
1,
1,
1
] | mp-505297 | NbSbRu | F-43m | Nb-Ru-Sb | 3 | # generated using pymatgen
data_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38556677
_cell_length_b 4.38556677
_cell_length_c 4.38556677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.3773 | 168.107387 | -0 | 6,461.466822 | 160.433334 |
[
0.6883207683302652,
1.2651098068217799,
7.634411415064665,
2.25079981543229,
4.748169626323866,
0.08077964621317987,
2.237246410481991,
2.23684373665925,
5.0059660386699685,
0.7018741732805641,
3.7764356964863963,
2.7092250226078756,
2.4594051694144534,
1.9154760439136473,
0.813357275260... | [
3.160100496558407,
0,
-0.03282750511860339,
-0.2209799127958522,
6.013279433145646,
-1.5651404336035526,
0,
0,
9.313159
] | [
12,
12,
12,
12,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5547 | Mg2B2O5 | P-1 | B-Mg-O | 18 | # generated using pymatgen
data_Mg2B2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16027100
_cell_length_b 6.21755790
_cell_length_c 9.31315900
_cell_angle_alpha 104.57985674
_cell_angle_beta 90.59517406
_cell_angle_gamma 91.88677602
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000311 | 5.1836 | null | -0.000009 | 715.890407 | 99.027679 |
[
3.0442042394636206,
1.53896527,
6.078450364897338,
0.7694484848114633,
4.61689581,
4.34080035937015,
1.5878860846962017,
4.61689581,
8.95797028563528,
2.225766639578882,
1.53896527,
1.461280438632208,
3.633450310839856,
1.53896527,
9.402648916045596,
0.18020241343522808,
4.61689581,
... | [
3.813652724275084,
0,
-0.6760064957325127,
-3.7693777838088846e-16,
6.15586108,
3.7693777838088846e-16,
0,
0,
11.09525722
] | [
55,
55,
55,
55,
3,
3,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-553988 | Cs2LiF3 | Cmcm | Cs-F-Li | 12 | # generated using pymatgen
data_Cs2LiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87310365
_cell_length_b 6.15586108
_cell_length_c 11.09525722
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.05181472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049622 | 5.659 | null | -0.000088 | 5,184.307512 | 29.108377 |
[
3.0072282913308093,
5.1431361975,
5.9407681827807926,
0.6509929877247027,
1.7143787325,
3.472188952522669,
0.05793305546363441,
5.1431361975,
0.30899644821111605,
3.600288223591878,
1.7143787325,
9.103960687092346,
2.382821024347302,
5.1431361975,
2.6103787869239765,
1.2754002547082106... | [
3.6582212790555126,
0,
-0.6858717546965394,
-4.199016854564843e-16,
6.85751493,
4.199016854564843e-16,
0,
0,
10.09882889
] | [
55,
55,
55,
55,
3,
3,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003414139> | Cs2LiF3 | Cmcm | Cs-F-Li | 12 | # generated using pymatgen
data_Cs2LiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72196225
_cell_length_b 6.85751493
_cell_length_c 10.09882889
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61897842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.087161 | null | null | -0 | 5,184.307512 | 32.681271 |
[
-1.867513318593383e-9,
3.2173906094417886,
4.547666152871789,
2.802160849094027,
1.5608300526251184,
1.4698213652259695,
-9.8250763109739e-12,
0.01692684669537202,
5.4764218006082315,
2.8021608472363377,
4.761293815371535,
0.5410657174895279,
-3.018198525834693e-8,
3.7219420898142883,
1.... | [
5.6043217,
0,
3.431657315648526e-16,
-2.8021608527734867,
4.778220662066907,
-1.9415060419022407,
0,
0,
7.95899356
] | [
55,
55,
3,
3,
3,
3,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555439 | CsLi3F4 | C2/m | Cs-F-Li | 16 | # generated using pymatgen
data_CsLi3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60432170
_cell_length_b 5.86966301
_cell_length_c 7.95899356
_cell_angle_alpha 109.31549327
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.51554843
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.071066 | 6.7384 | null | null | 4,348.20979 | 42.078316 |
[
3.079999371269987,
0.9937518173373587,
1.8430268831418966,
-2.8095855045831178e-8,
5.717611834965264,
5.536054233837795,
3.079999342326693,
4.919543247638091,
-0.32104652560503644,
8.474396459279196e-10,
1.79182040466453,
7.700127642584729,
3.277409506505377e-8,
4.174026248435727,
2.1844... | [
6.15999868,
0,
3.7719113331069605e-16,
-3.0799993368258676,
6.711363652302622,
-1.6468505530203084,
0,
0,
9.02593167
] | [
55,
55,
55,
55,
55,
55,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-559766 | Cs3LiF4 | C2/m | Cs-F-Li | 16 | # generated using pymatgen
data_Cs3LiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15999868
_cell_length_b 7.56577258
_cell_length_c 9.02593167
_cell_angle_alpha 102.57228620
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.02256984
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.013935 | 5.6548 | null | null | 5,264.0624 | 23.106739 |
[
1.739338808466561,
1.211160050474676,
3.4157108440943724,
1.9650884048802926,
5.249179453949758,
3.0143841856341633,
5.67635729538611,
3.7414696574707613,
9.432316283213241,
3.7881957430084565,
2.6909410500019315,
6.281175367000643,
4.120362197907233,
0.8899339348391512,
5.69066608360055... | [
5.561624377380048,
0,
3.1284606488948445,
2.0484221936573284,
5.471782167792981,
2.8662374505024535,
0,
0,
6.50782227
] | [
55,
55,
55,
3,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003556127> | Cs3LiF4 | Imm2 | Cs-F-Li | 8 | # generated using pymatgen
data_Cs3LiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38113875
_cell_length_b 6.50782227
_cell_length_c 6.50782227
_cell_angle_alpha 63.86870655
_cell_angle_beta 60.64187914
_cell_angle_gamma 60.64187914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095229 | null | null | 0.000009 | 5,264.0624 | 25.764238 |
[
7.691240673343171,
4.879202353791032,
4.075850714940399,
4.511091437781319,
4.879202353791032,
0.8566033346417666,
1.4605084553227192,
1.096088392901636,
4.777369662739956,
4.640657690884571,
1.096088392901636,
7.996617043038588,
7.64861332027481,
3.580224875678485,
7.607268245715529,
... | [
6.101166084483855,
0,
0.4046750916643535,
3.0505830441820354,
5.975290746692668,
0.20233754601600212,
0,
0,
8.24620774
] | [
55,
55,
55,
55,
3,
3,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-7594 | CsLiF2 | C2/c | Cs-F-Li | 16 | # generated using pymatgen
data_CsLiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11457190
_cell_length_b 6.71201139
_cell_length_c 8.24620774
_cell_angle_alpha 88.27252319
_cell_angle_beta 86.20527245
_cell_angle_gamma 62.90322815
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 6.2744 | null | null | 4,968.308214 | 21.801119 |
[
0,
0,
0,
-9.307305189517243e-16,
1.818552721568904,
13.039447225864,
-9.307305189517243e-16,
1.818552721568904,
7.846807,
-9.307305189517243e-16,
1.818552721568904,
2.654166774136001,
0,
0,
10.446673869696001,
0,
0,
5.246940130304
] | [
3.1498257100000004,
0,
8.922730040408333e-16,
-1.574912855000001,
2.7278290823533555,
1.9287119868117696e-16,
0,
0,
15.693614
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1039026 | Mg2Cd | P-6m2 | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14982571
_cell_length_b 3.14982571
_cell_length_c 15.69361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087402 | 0 | null | 0.000025 | 1,058.491128 | 39.500355 |
[
0,
0,
3.4681805449999987,
0,
0,
10.404541635000001,
0,
0,
6.93636109,
0,
0,
0,
-1.256702782577908e-15,
2.8988418977428485,
8.316155355836093,
2.5104707249999993,
1.4494209488714245,
1.3797942658360929,
-1.256702782577908e-15,
2.8988418977428485,
12.492927914163907,
2.510470... | [
5.02094145,
0,
1.4223169543894023e-15,
-2.5104707250000016,
4.348262846614274,
3.074439937724385e-16,
0,
0,
13.87272218
] | [
57,
57,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003425567> | LaMg3Cd2 | P6_3/mmc | Cd-La-Mg | 12 | # generated using pymatgen
data_LaMg3Cd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02094145
_cell_length_b 5.02094145
_cell_length_c 13.87272218
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.074655 | null | null | -0.000101 | 1,739.027028 | 39.096809 |
[
0,
0,
0,
0.14905842519967527,
3.607554194338918,
-0.2444923005245775,
-1.6277204743384122,
2.405036129559279,
2.6698599797628324,
1.7767788995380878,
1.2025180647796394,
2.9143522797125905,
-0.12504267096560173,
1.305315898755998,
3.1194528660301817,
2.8647402328725713,
2.30223829558... | [
5.181278273414588,
0,
-2.6698599803376535,
-3.2554409486768248,
4.810072259118558,
-0.4889846004743349,
0,
0,
5.82870456
] | [
55,
55,
3,
3,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002849037> | CsLiF2 | I-42d | Cs-F-Li | 8 | # generated using pymatgen
data_CsLiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82870456
_cell_length_b 5.82870456
_cell_length_c 5.82870456
_cell_angle_alpha 94.81234235
_cell_angle_beta 117.26159066
_cell_angle_gamma 117.26159066
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056413 | null | null | 0 | 4,968.308214 | 25.197098 |
[
2.4509169431751876,
2.6516611156679843,
0.7634610341131449,
1.3711914265113132,
1.4834999486488876,
4.892065253723483,
0,
0,
0,
3.272927008639329,
3.5409985859680226,
3.6961857037301917,
0.5491813610471712,
0.5941624783488487,
1.959340584106435,
2.0739907370079407,
1.047613280429289e... | [
4.147981474015881,
0,
-1.1626330458199585,
-0.3258731043293807,
4.135161064316872,
-1.1626330461689283,
0,
0,
7.980792379825514
] | [
55,
55,
3,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm001079721> | Cs2LiF4 | I4/mmm | Cs-F-Li | 7 | # generated using pymatgen
data_Cs2LiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30783773
_cell_length_b 4.30783773
_cell_length_c 7.98079238
_cell_angle_alpha 105.65759315
_cell_angle_beta 105.65759315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.066797 | null | null | 0.007429 | 4,983.599672 | 34.145691 |
[
-0.30302011418293995,
7.264270955258948,
-1.2987712464885626,
4.035680071539624,
1.2595277203359416,
6.591904077838638,
1.1937689830864457,
5.273061890893703,
5.11660005598751,
2.538890974270238,
3.2507367847011874,
0.17653277536256634,
0.6819498426330098,
4.261899337797445,
-2.429792101... | [
4.737520544181328,
0,
-1.105324851682851,
-1.0048605868246445,
8.52379867559489,
-4.306921776771725,
0,
0,
10.70537945980465
] | [
55,
55,
55,
55,
3,
3,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003397537> | Cs2LiF2 | Ibam | Cs-F-Li | 10 | # generated using pymatgen
data_Cs2LiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86475528
_cell_length_b 9.60283624
_cell_length_c 10.70537946
_cell_angle_alpha 116.64781810
_cell_angle_beta 103.13291424
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.038723 | null | null | -0.000002 | 5,409.55691 | 23.45356 |
[
4.0024347075,
5.99657166283841,
3.2901215107748207,
4.0024347075,
3.093527865883692,
-1.6140484963771675,
4.0024347075,
8.792185575032388,
-1.6760731692627948,
1.3341449024999998,
2.9445709337445476,
1.872049574225174,
1.3341449024999994,
5.847614730699266,
6.776219581377162,
1.3341449... | [
5.33657961,
0,
3.2677125688907654e-16,
-5.474870830812687e-16,
8.941142596582958,
-5.162171085000004,
0,
0,
10.32434217
] | [
55,
55,
55,
55,
55,
55,
3,
3,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003542748> | Cs3LiF3 | P6_3/m | Cs-F-Li | 14 | # generated using pymatgen
data_Cs3LiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33657961
_cell_length_b 10.32434217
_cell_length_c 10.32434217
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.078442 | null | null | -0.000624 | 5,418.63017 | 23.199049 |
[
0,
0,
0,
3.289913316401193,
3.3864911831849693,
6.809718760412785,
0.7338944525547192,
0.7554384732797744,
4.315156560036105,
1.5791993691323352,
1.6255579907597033,
9.285385092615815,
2.4446083998235775,
2.51637166570504,
1.8394902278330758,
2.432110268083302,
0.3708547544912834,
... | [
4.1436634346838295,
0,
-0.7047279896549992,
-0.11985566572791723,
4.141929656464743,
-0.7047279898157405,
0,
0,
12.53433129991963
] | [
55,
55,
55,
3,
3,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003347569> | Cs3Li2F6 | I4/mmm | Cs-F-Li | 11 | # generated using pymatgen
data_Cs3Li2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20316407
_cell_length_b 4.20316407
_cell_length_c 12.53433130
_cell_angle_alpha 99.65214691
_cell_angle_beta 99.65214691
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.060939 | null | null | 0.004626 | 4,978.435333 | 37.44183 |
[
3.464107584939539,
2.4494939640705007,
6.000010339999999,
0,
0,
0,
4.409583788635012,
1.1123886939033358,
4.362397517852099,
1.5731551775485921,
1.1123886939033358,
6.0000103399999976,
5.355059992330484,
3.786599234237665,
6.000010339999998,
2.5186313812440657,
3.786599234237665,
4... | [
5.196161377409307,
0,
3.000005169999999,
1.7320537924697677,
4.898987928141002,
3.00000517,
0,
0,
6.000010339999998
] | [
11,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-504778 | NaMoF6 | Fm-3m | F-Mo-Na | 8 | # generated using pymatgen
data_NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00001034
_cell_length_b 6.00001034
_cell_length_c 6.00001034
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085432 | 0 | null | 0.006547 | 2,966.520498 | 34.270218 |
[
3.2956413869662655,
2.2534576292887034,
5.409291572737418,
0,
0,
0,
2.237962379889193,
2.9231491363220847,
3.4795999391826222,
4.743242042614486,
4.060007828909073,
5.08680731622599,
1.8852644032684076,
3.498065488558436,
6.78706874169421,
1.848040731318046,
0.44690742966833397,
5.... | [
4.8409471186787085,
0,
2.3956737013411913,
1.7503356552538227,
4.506915258577407,
2.4591589241336447,
0,
0,
5.96375052
] | [
11,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003764242> | NaMoF6 | R-3 | F-Mo-Na | 8 | # generated using pymatgen
data_NaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40129813
_cell_length_b 5.42433615
_cell_length_c 5.96375052
_cell_angle_alpha 63.04075135
_cell_angle_beta 63.67024772
_cell_angle_gamma 60.64061523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.007686 | 2,966.520498 | 21.799026 |
[
0.09344336255786409,
2.633622442042814,
6.1431253888158235,
0,
0,
4.160531005,
5.616163117579558,
3.282165147957186,
2.0530652610272755,
2.9482466026265755,
0.3242713529571863,
1.920158703737373,
2.854803240068711,
2.957893795,
-0.062435680078450434,
2.7613598775108463,
5.59151623704... | [
5.709606480137422,
0,
-0.12487136015690123,
-3.622375168264567e-16,
5.91578759,
3.622375168264567e-16,
0,
0,
8.32106201
] | [
11,
11,
11,
11,
11,
11,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003574293> | Na3MoF6 | P2_1/c | F-Mo-Na | 20 | # generated using pymatgen
data_Na3MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71097181
_cell_length_b 5.91578759
_cell_length_c 8.32106201
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.25288171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.021335 | 2,559.888783 | 41.594173 |
[
2.66064785393385,
5.764679327129686,
6.6551775489951766,
5.48143865893385,
3.048560630056152,
5.99326856079729,
0.16014295106614965,
2.8269326747344063,
2.4390288457310207,
2.98093375606615,
0.11081397766087271,
1.7771198575331346,
2.820790805,
2.9377466523952793,
-0.23087076173584473,
... | [
5.64158161,
0,
3.454472430407536e-16,
-3.5977020345617307e-16,
5.875493304790559,
-0.4617415234716898,
0,
0,
8.89403893
] | [
11,
11,
11,
11,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485552> | Na2MoF6 | P2_1/c | F-Mo-Na | 18 | # generated using pymatgen
data_Na2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64158161
_cell_length_b 5.89360898
_cell_length_c 8.89403893
_cell_angle_alpha 94.49350822
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.01357 | 2,744.939682 | 33.979351 |
[
0,
0,
0,
2.5747786961628463,
1.8206434761114052,
4.459647519999999,
1.2873893480814234,
0.9103217380557028,
2.22982376,
3.8621680442442696,
2.7309652141671084,
6.689471279999999
] | [
3.86216804424427,
0,
2.2298237600000004,
1.2873893480814231,
3.6412869522228113,
2.22982376,
0,
0,
4.459647519999999
] | [
25,
50,
45,
45
] | [
1,
1,
1
] | mp-4990 | MnSnRh2 | Fm-3m | Mn-Rh-Sn | 4 | # generated using pymatgen
data_MnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45964752
_cell_length_b 4.45964752
_cell_length_c 4.45964752
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000028 | 0 | 171.483052 | 0.075599 | 5,100.188035 | 159.260254 |
[
0,
0,
0,
6.495208831715606,
2.5315906047418983,
7.794993897738717,
1.8045595077769545,
4.62516750281126,
3.469176395198263,
3.7286194401668618,
4.62516750281126,
6.649688552213511,
4.571148899325699,
2.5315906047418983,
4.614481740723469,
2.7665894467015115,
0,
5.059432462463258,
... | [
5.533178893403023,
0,
2.290610736672129,
2.766589446089537,
7.156758107553159,
1.1453053680104626,
0,
0,
7.8282541882543875
] | [
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | alex<agm003386006> | La(Mg5Cd)2 | Fmmm | Cd-La-Mg | 13 | # generated using pymatgen
data_La(Mg5Cd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98856963
_cell_length_b 7.75789457
_cell_length_c 7.82825419
_cell_angle_alpha 81.51033831
_cell_angle_beta 67.51155289
_cell_angle_gamma 67.29626594
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.090039 | null | null | -0.000314 | 1,391.614881 | 38.450718 |
[
0,
0,
0,
1.3417793025093656,
1.815740709916109,
2.476315890161376,
0.11321871962904961,
2.723611064874164,
0.20895039516137645,
2.5703398853896813,
0.9078703549580546,
0.20895039434941282
] | [
3.7989004682699967,
0,
-2.0584151014625496,
-1.1153418632512655,
3.6314814198322183,
-2.0584150998386233,
0,
0,
4.534730990811963
] | [
25,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002345026> | MnSnRh2 | I4/mmm | Mn-Rh-Sn | 4 | # generated using pymatgen
data_MnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32073113
_cell_length_b 4.32073113
_cell_length_c 4.53473099
_cell_angle_alpha 118.45082648
_cell_angle_beta 118.45082648
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.070396 | 5,100.188035 | 166.784073 |
[
1.7107270549999998,
2.14509556,
2.1450955600000006,
1.710727055,
0,
1.047518206060264e-16,
-1.3134922057095997e-16,
2.14509556,
1.3134922057095997e-16,
0,
0,
2.14509556
] | [
3.42145411,
0,
2.095036412120528e-16,
-2.6269844114191994e-16,
4.29019112,
2.6269844114191994e-16,
0,
0,
4.29019112
] | [
25,
50,
45,
45
] | [
1,
1,
1
] | alex<agm001215542> | MnSnRh2 | P4/mmm | Mn-Rh-Sn | 4 | # generated using pymatgen
data_MnSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42145411
_cell_length_b 4.29019112
_cell_length_c 4.29019112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057575 | null | null | 0.07651 | 5,100.188035 | 165.711349 |
[
2.2426094097098663,
2.8801271975873104,
4.529818355409203,
0,
0,
0,
-0.608242714279461,
3.03409925839068,
3.859579512455286,
1.1954565682662,
0.15397206080336914,
4.79783781717167,
2.0988769114829187,
4.076858065863846,
1.8563446725634603,
2.386341907936814,
1.683396329310775,
-0.2... | [
5.941484763699844,
0,
-2.941493144645395,
-1.4562659442801111,
5.760254395174622,
-2.9414931445907953,
0,
0,
7.471311500027298
] | [
25,
25,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45
] | [
1,
1,
1
] | alex<agm002222578> | MnSn4Rh | I4/mcm | Mn-Rh-Sn | 12 | # generated using pymatgen
data_MnSn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62975287
_cell_length_b 6.62975287
_cell_length_c 7.47131150
_cell_angle_alpha 116.33895878
_cell_angle_beta 116.33895878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.093289 | null | null | 0.028134 | 2,658.321833 | 71.055222 |
[
-2.572743727051946e-16,
4.201609360091727,
1.885499413382794,
-1.9528202917951082e-16,
3.1891975599082736,
9.178136866617207,
-3.0996171762841905e-17,
0.5062059000917268,
3.646318726617207,
-4.2156023012186353e-16,
6.884601019908273,
7.417317553382795,
0,
0,
0,
-2.262782009423527e-16,
... | [
3.72651872,
0,
2.2818346112053457e-16,
-4.525564018847054e-16,
7.39080692,
4.525564018847054e-16,
0,
0,
11.06363628
] | [
55,
55,
55,
55,
46,
46,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003400606> | Cs2PdS2 | Pbam | Cs-Pd-S | 10 | # generated using pymatgen
data_Cs2PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72651872
_cell_length_b 7.39080692
_cell_length_c 11.06363628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021069 | null | null | -0.000053 | 5,752.93387 | 18.521133 |
[
3.784966138905558,
4.247869069922761,
7.234286446055492,
1.0705389150403997,
1.9102618929481765,
3.0699635324280936,
0,
0,
0,
2.056941077786479,
1.2334715380985213,
6.429839146063321,
2.7985639761594783,
4.9246594247724165,
3.8744108324202653
] | [
3.6182310181991193,
0,
1.0500638818055823,
1.2372740357468384,
6.1581309628709375,
2.495440216678004,
0,
0,
6.75874588
] | [
55,
55,
46,
16,
16
] | [
1,
1,
1
] | alex<agm002236756> | Cs2PdS2 | Immm | Cs-Pd-S | 5 | # generated using pymatgen
data_Cs2PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76752304
_cell_length_b 6.75874588
_cell_length_c 6.75874588
_cell_angle_alpha 68.33269764
_cell_angle_beta 73.81649376
_cell_angle_gamma 73.81649376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000008 | 5,752.93387 | 22.669697 |
[
4.687103905355197,
1.895324581554476,
10.213404802570274,
8.608825628256882,
4.060167730190244,
6.267215909412682,
3.8571642366413683,
7.3117797591366065,
7.8444245649799695,
5.114663963361057,
5.685973744663425,
3.6866210699799673,
1.1929422404593744,
3.5211305960276578,
7.6328099631375... | [
7.8328083117226175,
0,
2.792209441275122,
1.9689595569936387,
7.5812983262179,
2.792209441275122,
0,
0,
8.31560699
] | [
55,
55,
55,
55,
55,
55,
46,
46,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002311718> | Cs3PdS2 | R-3c | Cs-Pd-S | 12 | # generated using pymatgen
data_Cs3PdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31560699
_cell_length_b 8.31560699
_cell_length_c 8.31560699
_cell_angle_alpha 70.38006080
_cell_angle_beta 70.38006080
_cell_angle_gamma 70.38006080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059196 | null | null | 0.004046 | 5,810.615894 | 17.688467 |
[
3.277131155382179,
1.9895564635423977,
5.592350107234727,
0,
0,
0,
1.7135070129523693,
1.0402754089794861,
2.5265424137143264,
4.840755297811989,
2.9388375181053092,
8.658157800755127
] | [
4.484997039883744,
0,
1.2465557422347266,
2.069265270880614,
3.9791129270847954,
1.2465557422347266,
0,
0,
8.69158873
] | [
19,
59,
52,
52
] | [
1,
1,
1
] | mp-5273 | KPrTe2 | R-3m | K-Pr-Te | 4 | # generated using pymatgen
data_KPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65500802
_cell_length_b 4.65500802
_cell_length_c 8.69158873
_cell_angle_alpha 74.46731193
_cell_angle_beta 74.46731193
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.28 | null | -0 | 4,523.838599 | 26.675051 |
[
1.9824846616186185e-16,
2.6806428943715415,
12.4965254775,
2.3215048449999998,
1.3403214471857707,
4.165508492500001,
0,
0,
0,
0,
0,
8.331016985,
1.9824846616186185e-16,
2.6806428943715415,
6.54312542206622,
2.3215048449999998,
1.3403214471857707,
14.87414240706622,
2.32150484499... | [
4.64300969,
0,
1.3152576000425745e-15,
-2.3215048449999998,
4.0209643415573115,
2.8430234776343224e-16,
0,
0,
16.66203397
] | [
19,
19,
59,
59,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002218057> | KPrTe2 | P6_3/mmc | K-Pr-Te | 8 | # generated using pymatgen
data_KPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64300969
_cell_length_b 4.64300969
_cell_length_c 16.66203397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008793 | null | null | 0.000069 | 4,523.838599 | 26.947975 |
[
3.255236509110881,
1.971123342912358,
5.684954875485657,
4.362454028865513,
2.6415699580082266,
10.451485619706023,
0.46951377992826987,
0.28430179154276186,
7.12428282402141,
1.716560607096846,
1.0394183871747522,
2.513635087886819
] | [
4.466134092889144,
0,
1.207960043552626,
2.069707926849072,
3.957608221287809,
1.207960043552626,
0,
0,
8.86019422
] | [
19,
59,
52,
52
] | [
1,
1,
1
] | alex<agm005115538> | KPrTe2 | R3m | K-Pr-Te | 4 | # generated using pymatgen
data_KPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62661012
_cell_length_b 4.62661012
_cell_length_c 8.86019422
_cell_angle_alpha 74.86527172
_cell_angle_beta 74.86527172
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019306 | null | null | 0.000013 | 4,523.838599 | 25.58102 |
[
5.5420391324855975,
3.9188134521817766,
9.599093355,
1.847346377495199,
1.3062711507272582,
3.1996977849999992,
0,
0,
0,
2.5855644634060555,
4.181086573824795,
8.32046212313615,
4.8038210465747415,
1.0439980290842392,
8.32046212313615,
2.585564463406057,
4.181086573824795,
4.478329... | [
5.5420391324855975,
0,
3.199697785000001,
1.847346377495199,
5.225084602909035,
3.1996977850000006,
0,
0,
6.399395569999999
] | [
55,
55,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-689925 | Cs2NiF6 | Fm-3m | Cs-F-Ni | 9 | # generated using pymatgen
data_Cs2NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39939557
_cell_length_b 6.39939557
_cell_length_c 6.39939557
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.4357 | null | 0.000001 | 4,227.852821 | 17.868753 |
[
-0.47697662075083214,
4.135263612971184,
3.570340198043893,
0.8372883680381517,
1.3377969259583806,
-0.6110523148035408,
3.9278323320856128,
1.378421204323729,
3.5703401980438922,
2.6135673432966287,
4.175887891336531,
-1.9073791491434837,
2.2997932149856184,
3.6745479942073107,
1.536965... | [
6.130236808503835,
0,
-1.2592157319735124,
-2.6793810971690544,
5.513684817294912,
-1.2592157319735124,
0,
0,
9.65911186003481
] | [
57,
57,
57,
57,
12,
12,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm003433540> | La2MgCd3 | Fmmm | Cd-La-Mg | 12 | # generated using pymatgen
data_La2MgCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25822879
_cell_length_b 6.25822879
_cell_length_c 9.65911186
_cell_angle_alpha 101.60770225
_cell_angle_beta 101.60770225
_cell_angle_gamma 112.26530328
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.037505 | null | null | 0.000953 | 2,051.726736 | 42.299633 |
[
3.3238358432801527,
0,
3.2959590637285983,
0.005920525319517653,
2.3880263094029868,
3.3506967166795643,
3.3402904542243865,
2.382566461388671,
-0.04588386514578422,
0,
0,
0,
3.0404523216124715,
2.8374030769873686,
3.609300176106537,
5.324469295854299,
0.4239014682468608,
1.2853503... | [
6.647671686560305,
0,
-0.08208198254280334,
-3.301460707016401,
4.770592770791658,
-3.287105275923416,
0,
0,
6.67400011
] | [
55,
55,
55,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002362840> | Cs3NiF6 | I4/m | Cs-F-Ni | 10 | # generated using pymatgen
data_Cs3NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64817842
_cell_length_b 6.66807763
_cell_length_c 6.67400011
_cell_angle_alpha 119.53541623
_cell_angle_beta 90.70742245
_cell_angle_gamma 119.27423276
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.008733 | null | null | 0.014141 | 4,640.047342 | 22.021851 |
[
0.02552544322661865,
4.129376907924179,
0.04460385585221291,
3.8932975629551487,
1.3764589693080596,
0.044603857644226114,
1.9594115030908832,
2.7529179386161196,
-3.3347215373557746,
0,
0,
0,
-0.3411144452711958,
4.390335799713463,
3.4239292497863345,
3.1248568465192608,
4.390335799... | [
5.827183622819414,
0,
-3.3347215355637614,
-1.9083606166376472,
5.505835877232239,
-3.334721539147788,
0,
0,
6.758650788207987
] | [
55,
55,
55,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270886> | Cs3NiF6 | Fm-3m | Cs-F-Ni | 10 | # generated using pymatgen
data_Cs3NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71389877
_cell_length_b 6.71389877
_cell_length_c 6.75865079
_cell_angle_alpha 119.78120511
_cell_angle_beta 119.78120511
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002966 | null | null | 0.013835 | 4,640.047342 | 22.883539 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.