HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12179",
"results": [
{
"id": "mp-1519279",
"created_at": "2022-09-04T14:45:24.156448Z",
"structure_string": "K1 Pr1 In1 Sb1 O6\n1.0\n-0.000000 -4.102836 -4.102836\n4.102836 0.000000 -4.102836\n4.102836 -4.102836 -0.000000\nK Pr In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n-0.000000 -0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741311 0.258689 0.258689 O\n0.258689 0.741311 0.741311 O\n0.741311 0.258689 0.741311 O\n0.258689 0.741311 0.258689 O\n0.741311 0.741311 0.258689 O\n0.258689 0.258689 0.741311 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"In",
"Sb",
"O"
],
"chemical_system": "In-K-O-Pr-Sb",
"density": 6.162097738233565,
"density_atomic": 0.07239649348505897,
"volume": 138.1282368608609,
"volume_molar": 8.31827685306725,
"formula_full": "K1 Pr1 In1 Sb1 O6",
"formula_reduced": "KPrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.53473291,
"energy_per_atom": -6.553473291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.41273291,
"band_gap": 1.1906,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.074000Z",
"spacegroup": 216
},
{
"id": "mp-42981",
"created_at": "2022-09-04T14:45:24.157337Z",
"structure_string": "Na4 Gd4 Ti4 Nb4 O24 F4\n1.0\n7.355463 0.000000 0.000000\n0.000000 7.355463 0.000000\n0.000000 0.000000 10.410171\nNa Gd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.769365 0.000000 0.250000 Na\n0.000000 0.769365 0.000000 Na\n0.000000 0.230635 0.500000 Na\n0.230635 0.000000 0.750000 Na\n0.500000 0.783581 0.000000 Gd\n0.216419 0.500000 0.750000 Gd\n0.500000 0.216419 0.500000 Gd\n0.783581 0.500000 0.250000 Gd\n0.500000 0.267112 0.000000 Ti\n0.500000 0.732888 0.500000 Ti\n0.267112 0.500000 0.250000 Ti\n0.732888 0.500000 0.750000 Ti\n0.740295 0.000000 0.750000 Nb\n0.000000 0.740295 0.500000 Nb\n0.000000 0.259705 0.000000 Nb\n0.259705 0.000000 0.250000 Nb\n0.064192 0.935808 0.375000 O\n0.250969 0.723295 0.574019 O\n0.451891 0.946835 0.382951 O\n0.548109 0.053165 0.882951 O\n0.545060 0.454940 0.875000 O\n0.548109 0.946835 0.617049 O\n0.749031 0.276705 0.074019 O\n0.723295 0.749031 0.824019 O\n0.749031 0.723295 0.425981 O\n0.723295 0.250969 0.675981 O\n0.935808 0.935808 0.625000 O\n0.935808 0.064192 0.875000 O\n0.946835 0.451891 0.867049 O\n0.053165 0.451891 0.132951 O\n0.053165 0.548109 0.367049 O\n0.064192 0.064192 0.125000 O\n0.250969 0.276705 0.925981 O\n0.276705 0.250969 0.324019 O\n0.276705 0.749031 0.175981 O\n0.451891 0.053165 0.117049 O\n0.454940 0.545060 0.375000 O\n0.454940 0.454940 0.125000 O\n0.545060 0.545060 0.625000 O\n0.946835 0.548109 0.632951 O\n0.752746 0.752746 0.125000 F\n0.247254 0.247254 0.625000 F\n0.752746 0.247254 0.375000 F\n0.247254 0.752746 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Gd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Gd-Na-Nb-O-Ti",
"density": 5.141923434970449,
"density_atomic": 0.07812225715337553,
"volume": 563.2197737658279,
"volume_molar": 7.708610810075388,
"formula_full": "Na4 Gd4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaGdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -408.19267606000005,
"energy_per_atom": -9.27710627409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.85667606,
"band_gap": 2.2615,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9988155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.693000Z",
"spacegroup": 95
},
{
"id": "mp-769549",
"created_at": "2022-09-04T14:45:24.161331Z",
"structure_string": "Li1 Zn1 Cr3 S6 O24\n1.0\n8.312101 0.000000 0.000000\n4.113113 7.229073 0.000000\n4.133306 2.423444 7.500354\nLi Zn Cr S O\n1 1 3 6 24\ndirect\n0.771958 0.419909 0.629252 Li\n0.167526 0.139187 0.545345 Zn\n0.353448 0.350713 0.938719 Cr\n0.643941 0.645268 0.067761 Cr\n0.851170 0.852529 0.449667 Cr\n0.037728 0.469128 0.749400 S\n0.540940 0.253757 0.249761 S\n0.254860 0.953906 0.249632 S\n0.748373 0.037692 0.748934 S\n0.465502 0.742758 0.753044 S\n0.955970 0.543524 0.249291 S\n0.299139 0.105721 0.076810 O\n0.109044 0.509713 0.082713 O\n0.004012 0.339212 0.704701 O\n0.024829 0.659302 0.604552 O\n0.352326 0.289348 0.388917 O\n0.048253 0.983030 0.293287 O\n0.518270 0.297063 0.076376 O\n0.234392 0.379636 0.768231 O\n0.674652 0.048281 0.295607 O\n0.380061 0.759268 0.224916 O\n0.634084 0.381220 0.225162 O\n0.291212 0.965540 0.389924 O\n0.713686 0.024413 0.605670 O\n0.384716 0.609452 0.768455 O\n0.619013 0.240264 0.764124 O\n0.339818 0.945383 0.707009 O\n0.761356 0.634654 0.224582 O\n0.495910 0.686991 0.923182 O\n0.949392 0.014717 0.706435 O\n0.660828 0.705157 0.607804 O\n0.960359 0.359394 0.399871 O\n0.983017 0.679476 0.291704 O\n0.892593 0.497024 0.920821 O\n0.687922 0.898171 0.921942 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Li",
"Zn",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-O-S-Zn",
"density": 2.9649366392144603,
"density_atomic": 0.07765919076581658,
"volume": 450.68715827265646,
"volume_molar": 7.754575730978102,
"formula_full": "Li1 Zn1 Cr3 S6 O24",
"formula_reduced": "LiZnCr3(SO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -245.99486785,
"energy_per_atom": -7.028424795714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.50986785000003,
"band_gap": 2.0289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0115335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.303000Z",
"spacegroup": 1
},
{
"id": "mp-1225877",
"created_at": "2022-09-04T14:45:24.165797Z",
"structure_string": "Er2 Fe4 Co4 B2\n1.0\n-2.460453 -4.331413 -0.000314\n-4.981296 0.034895 -0.000275\n-0.000365 -0.000240 -6.939626\nEr Fe Co B\n2 4 4 2\ndirect\n0.999930 0.999969 0.002187 Er\n0.000004 0.000004 0.495755 Er\n0.500040 0.500032 0.282808 Fe\n0.499950 0.999995 0.715794 Fe\n0.999983 0.499960 0.715863 Fe\n0.499953 0.499972 0.713660 Fe\n0.663255 0.663709 0.000129 Co\n0.336648 0.336306 0.000266 Co\n0.500062 0.000000 0.288944 Co\n0.999996 0.500053 0.288831 Co\n0.669309 0.669206 0.497897 B\n0.330671 0.330793 0.497866 B\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Er",
"Fe",
"Co",
"B"
],
"chemical_system": "B-Co-Er-Fe",
"density": 9.005516371984017,
"density_atomic": 0.07982675590848846,
"volume": 150.3255376399928,
"volume_molar": 7.544012895755957,
"formula_full": "Er2 Fe4 Co4 B2",
"formula_reduced": "ErFe2Co2B",
"formula_anonymous": "ABC2D2",
"energy": -88.17963632,
"energy_per_atom": -7.348303026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.17963632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.4428213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.650000Z",
"spacegroup": 35
},
{
"id": "mp-1180456",
"created_at": "2022-09-04T14:45:24.179245Z",
"structure_string": "Li1 V1 O2\n1.0\n1.714032 -2.968790 0.000000\n1.714032 2.968790 0.000000\n0.000000 0.000000 7.056028\nLi V O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.253843 O\n0.000000 0.000000 0.746157 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 2.0784029365551477,
"density_atomic": 0.055702065031359646,
"volume": 71.81062313844279,
"volume_molar": 10.811342015075386,
"formula_full": "Li1 V1 O2",
"formula_reduced": "LiVO2",
"formula_anonymous": "ABC2",
"energy": -26.21683193,
"energy_per_atom": -6.5542079825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.14283193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.911668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.354000Z",
"spacegroup": 191
},
{
"id": "mp-1226159",
"created_at": "2022-09-04T14:45:24.171592Z",
"structure_string": "Co4 Cu8 Te4 O24\n1.0\n-4.819755 4.848778 -4.862929\n4.819755 -4.848778 -4.862929\n-4.819755 -4.848778 -4.862929\nCo Cu Te O\n4 8 4 24\ndirect\n0.538351 0.788351 0.250000 Co\n0.961649 0.711649 0.750000 Co\n0.250000 0.462337 0.787663 Co\n0.750000 0.037663 0.712337 Co\n0.223301 0.750000 0.026699 Cu\n0.276699 0.250000 0.473301 Cu\n0.470696 0.220696 0.750000 Cu\n0.029304 0.279304 0.250000 Cu\n0.750000 0.529615 0.220385 Cu\n0.250000 0.970385 0.279615 Cu\n0.779914 0.250000 0.970086 Cu\n0.720086 0.750000 0.529914 Cu\n0.501547 0.496770 0.002523 Te\n0.500707 0.003230 0.495223 Te\n0.999293 0.504070 0.497477 Te\n0.998453 0.995930 0.004777 Te\n0.471490 0.426151 0.808080 O\n0.765768 0.073849 0.454662 O\n0.734232 0.279570 0.691920 O\n0.028510 0.220430 0.045338 O\n0.962977 0.530126 0.269432 O\n0.299557 0.232409 0.230568 O\n0.537023 0.267591 0.432851 O\n0.200443 0.969874 0.067149 O\n0.568472 0.049711 0.230337 O\n0.931528 0.701191 0.518761 O\n0.719952 0.450289 0.981239 O\n0.780048 0.798809 0.269663 O\n0.529817 0.570659 0.192505 O\n0.236836 0.929341 0.540841 O\n0.263164 0.722323 0.307495 O\n0.970183 0.777677 0.959159 O\n0.035375 0.482512 0.725715 O\n0.708227 0.761090 0.774285 O\n0.464625 0.738910 0.552863 O\n0.791773 0.017488 0.947137 O\n0.440678 0.958797 0.765343 O\n0.059322 0.293979 0.481881 O\n0.275860 0.541203 0.018119 O\n0.224140 0.206021 0.734657 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Te",
"O"
],
"chemical_system": "Co-Cu-O-Te",
"density": 5.985173576211969,
"density_atomic": 0.08799232804470905,
"volume": 454.5850858688036,
"volume_molar": 6.843938436246555,
"formula_full": "Co4 Cu8 Te4 O24",
"formula_reduced": "CoCu2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -240.50682861,
"energy_per_atom": -6.0126707152500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.46682861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1780605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.814000Z",
"spacegroup": 24
},
{
"id": "mp-645701",
"created_at": "2022-09-04T14:45:24.246978Z",
"structure_string": "Er34 Te6 Ru12\n1.0\n-3.989130 0.000000 0.000000\n-0.006592 -16.263049 0.000000\n1.989686 1.914756 20.340808\nEr Te Ru\n34 6 12\ndirect\n0.727734 0.930857 0.458126 Er\n0.356835 0.078647 0.710951 Er\n0.731104 0.416486 0.461733 Er\n0.869014 0.902828 0.732377 Er\n0.815535 0.220183 0.630413 Er\n0.868936 0.401574 0.738876 Er\n0.184465 0.779817 0.369587 Er\n0.474878 0.163842 0.945756 Er\n0.557220 0.108943 0.115999 Er\n0.131064 0.598426 0.261124 Er\n0.556196 0.609973 0.115661 Er\n0.907773 0.228302 0.812737 Er\n0.525122 0.836158 0.054244 Er\n0.088906 0.266871 0.179646 Er\n0.362325 0.578181 0.722528 Er\n0.637675 0.421819 0.277472 Er\n0.643165 0.921353 0.289049 Er\n0.473703 0.666080 0.949483 Er\n0.695430 0.599726 0.391691 Er\n0.442780 0.891057 0.884001 Er\n0.699587 0.124716 0.403275 Er\n0.300413 0.875284 0.596725 Er\n0.175640 0.290995 0.352106 Er\n0.526297 0.333920 0.050517 Er\n0.000000 0.000000 0.000000 Er\n0.092227 0.771698 0.187263 Er\n0.824360 0.709005 0.647894 Er\n0.130986 0.097172 0.267623 Er\n0.911094 0.733129 0.820354 Er\n0.443804 0.390027 0.884339 Er\n0.272266 0.069143 0.541874 Er\n0.304570 0.400274 0.608309 Er\n0.000000 0.500000 0.000000 Er\n0.268896 0.583514 0.538267 Er\n0.746781 0.748578 0.499706 Te\n0.072330 0.453085 0.147566 Te\n0.253219 0.251422 0.500294 Te\n0.078366 0.953579 0.151181 Te\n0.927670 0.546915 0.852434 Te\n0.921634 0.046421 0.848819 Te\n0.976697 0.811471 0.951513 Ru\n0.361408 0.274956 0.722142 Ru\n0.022930 0.690936 0.050679 Ru\n0.638592 0.725044 0.277858 Ru\n0.187891 0.995237 0.380461 Ru\n0.812109 0.004763 0.619539 Ru\n0.633337 0.220528 0.268753 Ru\n0.186753 0.476953 0.374770 Ru\n0.023303 0.188529 0.048487 Ru\n0.813247 0.523047 0.625230 Ru\n0.366663 0.779472 0.731247 Ru\n0.977070 0.309064 0.949321 Ru\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Er",
"Te",
"Ru"
],
"chemical_system": "Er-Ru-Te",
"density": 9.645546390190766,
"density_atomic": 0.039405331291695496,
"volume": 1319.618394147565,
"volume_molar": 15.282553305849609,
"formula_full": "Er34 Te6 Ru12",
"formula_reduced": "Er17(TeRu2)3",
"formula_anonymous": "A3B6C17",
"energy": -316.66312547,
"energy_per_atom": -6.089675489807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.66312547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4262729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.170000Z",
"spacegroup": 2
},
{
"id": "mp-862953",
"created_at": "2022-09-04T14:45:24.254047Z",
"structure_string": "Pm1 Sb1 Au2\n1.0\n0.000000 3.598549 3.598549\n3.598549 0.000000 3.598549\n3.598549 3.598549 0.000000\nPm Sb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Sb",
"Au"
],
"chemical_system": "Au-Pm-Sb",
"density": 11.771630891088428,
"density_atomic": 0.04291881610273177,
"volume": 93.19921571055174,
"volume_molar": 14.03146989326365,
"formula_full": "Pm1 Sb1 Au2",
"formula_reduced": "PmSbAu2",
"formula_anonymous": "ABC2",
"energy": -18.15700486,
"energy_per_atom": -4.539251215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.96500486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.294000Z",
"spacegroup": 225
},
{
"id": "mp-972046",
"created_at": "2022-09-04T14:45:24.427316Z",
"structure_string": "Yb2 Hg1 Bi1\n1.0\n0.000000 3.874706 3.874706\n3.874706 0.000000 3.874706\n3.874706 3.874706 0.000000\nYb Hg Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Yb",
"density": 10.785089479749024,
"density_atomic": 0.034380622032987154,
"volume": 116.3446081970862,
"volume_molar": 17.516090180747575,
"formula_full": "Yb2 Hg1 Bi1",
"formula_reduced": "Yb2HgBi",
"formula_anonymous": "ABC2",
"energy": -10.07787061,
"energy_per_atom": -2.5194676525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.07787061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0436824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.482000Z",
"spacegroup": 225
},
{
"id": "mp-1228846",
"created_at": "2022-09-04T14:45:24.184227Z",
"structure_string": "As1 H4 N1 F6\n1.0\n5.188260 0.000000 0.000000\n-1.028154 5.134769 0.000000\n-1.114201 -1.262484 4.962230\nAs H N F\n1 4 1 6\ndirect\n0.000000 0.000000 0.000000 As\n0.405354 0.468859 0.289271 H\n0.457398 0.288266 0.465028 H\n0.594646 0.531141 0.710729 H\n0.542602 0.711734 0.534972 H\n0.500000 0.500000 0.500000 N\n0.883843 0.180459 0.248964 F\n0.218518 0.306304 0.983392 F\n0.271872 0.961802 0.253745 F\n0.116157 0.819541 0.751036 F\n0.781482 0.693696 0.016608 F\n0.728128 0.038198 0.746255 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"As",
"H",
"N",
"F"
],
"chemical_system": "As-F-H-N",
"density": 2.599536988955464,
"density_atomic": 0.09077405024182998,
"volume": 132.19637074726703,
"volume_molar": 6.634209605009904,
"formula_full": "As1 H4 N1 F6",
"formula_reduced": "AsH4NF6",
"formula_anonymous": "ABC4D6",
"energy": -55.71489519,
"energy_per_atom": -4.6429079325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.58189519,
"band_gap": 2.7713,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.967000Z",
"spacegroup": 2
},
{
"id": "mp-1216722",
"created_at": "2022-09-04T14:45:24.187004Z",
"structure_string": "Ti1 Mo1 O4\n1.0\n3.318616 -3.341758 0.000000\n3.318616 3.341758 0.000000\n0.000000 0.000000 3.097561\nTi Mo O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mo\n0.206824 0.793176 0.500000 O\n0.793176 0.206824 0.500000 O\n0.307767 0.307767 0.000000 O\n0.692233 0.692233 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"O"
],
"chemical_system": "Mo-O-Ti",
"density": 5.0225282938094775,
"density_atomic": 0.08733119199533353,
"volume": 68.70397463853013,
"volume_molar": 6.8957501007449755,
"formula_full": "Ti1 Mo1 O4",
"formula_reduced": "TiMoO4",
"formula_anonymous": "ABC4",
"energy": -54.79881546,
"energy_per_atom": -9.13313591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.84881546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.543000Z",
"spacegroup": 65
},
{
"id": "mp-1232248",
"created_at": "2022-09-04T14:45:24.201817Z",
"structure_string": "Ho4 Mg2 S8\n1.0\n-4.083371 4.083371 4.237548\n4.083371 -4.083371 4.237548\n4.083371 4.083371 -4.237548\nHo Mg S\n4 2 8\ndirect\n0.875000 0.757487 0.382487 Ho\n0.507487 0.125000 0.882487 Ho\n0.375000 0.492513 0.617513 Ho\n0.242513 0.625000 0.117513 Ho\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507150 0.379108 0.261757 S\n0.754607 0.492850 0.871958 S\n0.117350 0.245393 0.738243 S\n0.620892 0.882650 0.128042 S\n0.242850 0.004607 0.371958 S\n0.995393 0.367350 0.238243 S\n0.632650 0.870892 0.628042 S\n0.129108 0.757150 0.761757 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"S"
],
"chemical_system": "Ho-Mg-S",
"density": 5.668878809201165,
"density_atomic": 0.04953540675518773,
"volume": 282.6261237581099,
"volume_molar": 12.15724499803227,
"formula_full": "Ho4 Mg2 S8",
"formula_reduced": "Ho2MgS4",
"formula_anonymous": "AB2C4",
"energy": -83.93183236,
"energy_per_atom": -5.995130882857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.90783236,
"band_gap": 2.3781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.530000Z",
"spacegroup": 122
}
]
}