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=formation_energy&page=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12110",
"results": [
{
"id": "mp-1189774",
"created_at": "2022-09-04T14:42:59.357230Z",
"structure_string": "V12 Ga8\n1.0\n6.546217 0.000000 0.000000\n0.000000 6.546217 0.000000\n0.000000 0.000000 6.546217\nV Ga\n12 8\ndirect\n0.793409 0.956591 0.375000 V\n0.706591 0.043409 0.875000 V\n0.206591 0.456591 0.125000 V\n0.293409 0.543409 0.625000 V\n0.956591 0.375000 0.793409 V\n0.043409 0.875000 0.706591 V\n0.456591 0.125000 0.206591 V\n0.543409 0.625000 0.293409 V\n0.375000 0.793409 0.956591 V\n0.875000 0.706591 0.043409 V\n0.125000 0.206591 0.456591 V\n0.625000 0.293409 0.543409 V\n0.187852 0.812148 0.312148 Ga\n0.312148 0.187852 0.812148 Ga\n0.812148 0.312148 0.187852 Ga\n0.687852 0.687852 0.687852 Ga\n0.562148 0.437852 0.937852 Ga\n0.437852 0.937852 0.562148 Ga\n0.937852 0.562148 0.437852 Ga\n0.062148 0.062148 0.062148 Ga\n",
"nsites": 20,
"nelements": 2,
"elements": [
"V",
"Ga"
],
"chemical_system": "Ga-V",
"density": 6.920267440603442,
"density_atomic": 0.07129495559517776,
"volume": 280.52475568626005,
"volume_molar": 8.446797827036342,
"formula_full": "V12 Ga8",
"formula_reduced": "V3Ga2",
"formula_anonymous": "A2B3",
"energy": -135.46382948,
"energy_per_atom": -6.773191473999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.46382948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.744000Z",
"spacegroup": 213
},
{
"id": "mp-1278188",
"created_at": "2022-09-04T14:42:59.369540Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n3.010409 1.710292 -2.456030\n-8.655945 3.057789 -11.983696\n0.091334 5.334520 0.162195\nLi Ti Fe O\n8 4 4 16\ndirect\n0.685220 0.063457 0.561977 Li\n0.428320 0.313577 0.817192 Li\n0.184180 0.563253 0.056306 Li\n0.937237 0.813474 0.308683 Li\n0.025172 0.002102 0.970419 Li\n0.734674 0.241194 0.315614 Li\n0.488081 0.489400 0.562654 Li\n0.246250 0.741637 0.791644 Li\n0.422270 0.121022 0.117193 Ti\n0.177544 0.371684 0.357680 Ti\n0.932369 0.620377 0.599434 Ti\n0.679099 0.867291 0.858096 Ti\n0.554800 0.684863 0.189381 Fe\n0.319122 0.940064 0.425880 Fe\n0.045872 0.189940 0.702349 Fe\n0.799256 0.438002 0.947025 Fe\n0.523555 0.183520 0.747399 O\n0.279236 0.432586 0.985372 O\n0.032471 0.681670 0.231102 O\n0.777080 0.931768 0.490770 O\n0.193412 0.075997 0.511857 O\n0.948182 0.325569 0.746897 O\n0.704941 0.573371 0.990060 O\n0.454095 0.821030 0.238964 O\n0.852110 0.125450 0.130534 O\n0.606461 0.375405 0.373902 O\n0.359491 0.624956 0.618428 O\n0.109050 0.875226 0.863280 O\n0.495785 0.004433 0.999481 O\n0.247427 0.253570 0.252962 O\n0.001807 0.502685 0.495395 O\n0.755433 0.751430 0.742076 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.908953566375396,
"density_atomic": 0.10370642082189552,
"volume": 308.563343970346,
"volume_molar": 5.806912158642878,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.96819491,
"energy_per_atom": -7.5615060909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.95219491,
"band_gap": 1.2735999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.005333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.432000Z",
"spacegroup": 1
},
{
"id": "mp-1096822",
"created_at": "2022-09-04T14:43:00.228401Z",
"structure_string": "Al4 Zn2 S8\n1.0\n1.856376 -3.215338 0.000000\n1.856376 3.215338 0.000000\n0.000000 0.000000 25.668617\nAl Zn S\n4 2 8\ndirect\n0.000000 0.000000 0.750002 Al\n0.000000 0.000000 0.249998 Al\n0.666667 0.333333 0.893592 Al\n0.333333 0.666667 0.106408 Al\n0.666667 0.333333 0.413343 Zn\n0.333333 0.666667 0.586657 Zn\n0.666667 0.333333 0.291827 S\n0.333333 0.666667 0.708173 S\n0.666667 0.333333 0.569331 S\n0.333333 0.666667 0.430669 S\n0.666667 0.333333 0.807878 S\n0.333333 0.666667 0.192122 S\n0.666667 0.333333 0.069627 S\n0.333333 0.666667 0.930373 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.6838667498485034,
"density_atomic": 0.045688088861129975,
"volume": 306.42559907798574,
"volume_molar": 13.180986357963974,
"formula_full": "Al4 Zn2 S8",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -66.76782739,
"energy_per_atom": -4.7691305278571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.74382738999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.134000Z",
"spacegroup": 164
},
{
"id": "mp-1223588",
"created_at": "2022-09-04T14:43:00.255212Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.397228 0.000000 0.000000\n-2.686901 4.682366 0.000000\n-1.062663 -1.630072 10.374812\nK Fe Si O\n1 4 3 12\ndirect\n0.493237 0.491033 0.977723 K\n0.995401 0.995908 0.501494 Fe\n0.656356 0.347914 0.498836 Fe\n0.349124 0.656175 0.504293 Fe\n0.093450 0.759165 0.775764 Fe\n0.756359 0.098052 0.780882 Si\n0.907115 0.243926 0.228048 Si\n0.247653 0.908103 0.228623 Si\n0.021952 0.050329 0.830788 O\n0.055962 0.055619 0.178196 O\n0.848996 0.426743 0.840127 O\n0.475497 0.878424 0.841656 O\n0.058389 0.556599 0.171218 O\n0.554911 0.058900 0.168447 O\n0.366153 0.360086 0.590101 O\n0.625614 0.633984 0.403273 O\n0.040560 0.673881 0.592685 O\n0.683053 0.041779 0.617483 O\n0.951225 0.305115 0.384754 O\n0.318992 0.958267 0.385607 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-O-Si",
"density": 3.411944555873328,
"density_atomic": 0.07628051871812598,
"volume": 262.1901415472093,
"volume_molar": 7.894729691408093,
"formula_full": "K1 Fe4 Si3 O12",
"formula_reduced": "KFe4(SiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -158.76845761,
"energy_per_atom": -7.938422880500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.50045761,
"band_gap": 1.9244,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9859222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.817000Z",
"spacegroup": 1
},
{
"id": "mp-672256",
"created_at": "2022-09-04T14:43:00.401565Z",
"structure_string": "Y20 Ga12\n1.0\n7.656586 0.000000 0.000000\n0.000000 7.656586 0.000000\n0.000000 0.000000 14.239363\nY Ga\n20 12\ndirect\n0.831916 0.829996 0.897051 Y\n0.170004 0.168084 0.602949 Y\n0.831916 0.170004 0.397051 Y\n0.168084 0.829996 0.397051 Y\n0.329996 0.331916 0.397051 Y\n0.829996 0.168084 0.102949 Y\n0.329996 0.668084 0.897051 Y\n0.170004 0.831916 0.102949 Y\n0.500000 0.000000 0.753719 Y\n0.000000 0.500000 0.246281 Y\n0.331916 0.670004 0.602949 Y\n0.668084 0.670004 0.102949 Y\n0.668084 0.329996 0.602949 Y\n0.000000 0.500000 0.746281 Y\n0.829996 0.831916 0.602949 Y\n0.670004 0.331916 0.897051 Y\n0.168084 0.170004 0.897051 Y\n0.500000 0.000000 0.253719 Y\n0.670004 0.668084 0.397051 Y\n0.331916 0.329996 0.102949 Y\n0.623058 0.376942 0.250000 Ga\n0.376942 0.623058 0.250000 Ga\n0.000000 0.500000 0.002426 Ga\n0.500000 0.000000 0.997574 Ga\n0.123058 0.123058 0.250000 Ga\n0.376942 0.376942 0.750000 Ga\n0.500000 0.000000 0.497574 Ga\n0.000000 0.500000 0.502426 Ga\n0.123058 0.876942 0.750000 Ga\n0.876942 0.876942 0.250000 Ga\n0.623058 0.623058 0.750000 Ga\n0.876942 0.123058 0.750000 Ga\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Y",
"Ga"
],
"chemical_system": "Ga-Y",
"density": 5.201463074033182,
"density_atomic": 0.03833443678406055,
"volume": 834.7585796096943,
"volume_molar": 15.709480209460141,
"formula_full": "Y20 Ga12",
"formula_reduced": "Y5Ga3",
"formula_anonymous": "A3B5",
"energy": -182.44017669,
"energy_per_atom": -5.7012555215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.44017669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.038000Z",
"spacegroup": 130
},
{
"id": "mp-1392444",
"created_at": "2022-09-04T14:43:00.412168Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n0.000000 4.195164 4.195164\n4.195164 0.000000 4.195164\n4.195164 4.195164 0.000000\nZn Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.907414 0.364195 0.364195 O\n0.364195 0.364195 0.907414 O\n0.364195 0.364195 0.364195 O\n0.342586 0.885805 0.885805 O\n0.885805 0.342586 0.885805 O\n0.885805 0.885805 0.342586 O\n0.364195 0.907414 0.364195 O\n0.885805 0.885805 0.885805 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 5.7688237012183645,
"density_atomic": 0.094809359007249,
"volume": 147.66474688358116,
"volume_molar": 6.351842078733551,
"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -73.67732772,
"energy_per_atom": -5.2626662657142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.18132772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7746219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.202000Z",
"spacegroup": 227
},
{
"id": "mp-753357",
"created_at": "2022-09-04T14:43:00.664753Z",
"structure_string": "Sr1 Bi5 O9\n1.0\n4.065701 0.000000 0.000000\n-0.010188 6.894844 0.000000\n-2.012461 -1.426015 9.688117\nSr Bi O\n1 5 9\ndirect\n0.027309 0.000714 0.011643 Sr\n0.178944 0.416569 0.317864 Bi\n0.363803 0.101797 0.682754 Bi\n0.521715 0.502854 0.012710 Bi\n0.678763 0.876256 0.331186 Bi\n0.862405 0.604395 0.674294 Bi\n0.357601 0.433883 0.664473 O\n0.188088 0.092694 0.307037 O\n0.069283 0.380336 0.096759 O\n0.222841 0.737632 0.399824 O\n0.469733 0.149214 0.897094 O\n0.863598 0.940149 0.684185 O\n0.652823 0.516961 0.267117 O\n0.574910 0.832605 0.111793 O\n0.972041 0.638360 0.887664 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr",
"density": 7.805061119451183,
"density_atomic": 0.05523215685324597,
"volume": 271.5809205107741,
"volume_molar": 10.90332354030835,
"formula_full": "Sr1 Bi5 O9",
"formula_reduced": "SrBi5O9",
"formula_anonymous": "AB5C9",
"energy": -92.34625103,
"energy_per_atom": -6.156416735333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.16325103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.181000Z",
"spacegroup": 1
},
{
"id": "mp-753388",
"created_at": "2022-09-04T14:43:00.798659Z",
"structure_string": "Li4 Cu4 F10\n1.0\n3.971386 3.896682 0.000000\n-3.971386 3.896682 0.000000\n0.000000 2.254222 6.894433\nLi Cu F\n4 4 10\ndirect\n0.275199 0.746321 0.979348 Li\n0.253679 0.724801 0.520652 Li\n0.746321 0.275199 0.479348 Li\n0.724801 0.253679 0.020652 Li\n0.790584 0.798058 0.879232 Cu\n0.798058 0.790584 0.379232 Cu\n0.201942 0.209416 0.620768 Cu\n0.209416 0.201942 0.120768 Cu\n0.500000 0.000000 0.000000 F\n0.715001 0.926603 0.620319 F\n0.160185 0.839815 0.750000 F\n0.500000 0.500000 0.000000 F\n0.926603 0.715001 0.120319 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.073397 0.284999 0.879681 F\n0.839815 0.160185 0.250000 F\n0.284999 0.073397 0.379681 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6725095699691934,
"density_atomic": 0.08435423439280362,
"volume": 213.3858499169261,
"volume_molar": 7.1391090243997954,
"formula_full": "Li4 Cu4 F10",
"formula_reduced": "Li2Cu2F5",
"formula_anonymous": "A2B2C5",
"energy": -83.38101334999999,
"energy_per_atom": -4.632278519444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.76101335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.027000Z",
"spacegroup": 15
},
{
"id": "mp-570738",
"created_at": "2022-09-04T14:42:59.417701Z",
"structure_string": "Ga12 I24\n1.0\n8.233285 -13.531535 0.000000\n8.233285 13.531535 0.000000\n-14.006010 0.000000 7.397371\nGa I\n12 24\ndirect\n0.744174 0.056588 0.895606 Ga\n0.702918 0.892749 0.083441 Ga\n0.202918 0.583441 0.392749 Ga\n0.892749 0.083441 0.702918 Ga\n0.556589 0.244174 0.395606 Ga\n0.244174 0.395606 0.556589 Ga\n0.395606 0.556588 0.244174 Ga\n0.583441 0.392749 0.202918 Ga\n0.056589 0.895606 0.744174 Ga\n0.392749 0.202918 0.583441 Ga\n0.895606 0.744174 0.056589 Ga\n0.083441 0.702918 0.892749 Ga\n0.855334 0.449788 0.783087 I\n0.954553 0.548166 0.616037 I\n0.405466 0.603393 0.503788 I\n0.783087 0.855334 0.449788 I\n0.652405 0.399195 0.900311 I\n0.003788 0.103393 0.905466 I\n0.616037 0.954553 0.548166 I\n0.048166 0.454553 0.116037 I\n0.355334 0.283087 0.949788 I\n0.503788 0.405466 0.603393 I\n0.900311 0.652405 0.399195 I\n0.152405 0.400311 0.899195 I\n0.449788 0.783087 0.855334 I\n0.548166 0.616037 0.954553 I\n0.103393 0.905466 0.003788 I\n0.603393 0.503788 0.405466 I\n0.899195 0.152405 0.400311 I\n0.399195 0.900311 0.652405 I\n0.905466 0.003788 0.103393 I\n0.949788 0.355334 0.283087 I\n0.454553 0.116037 0.048166 I\n0.400311 0.899195 0.152405 I\n0.116037 0.048166 0.454553 I\n0.283087 0.949788 0.355334 I\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ga",
"I"
],
"chemical_system": "Ga-I",
"density": 3.91128889686255,
"density_atomic": 0.021841119270701315,
"volume": 1648.2671768700088,
"volume_molar": 27.572491525552802,
"formula_full": "Ga12 I24",
"formula_reduced": "GaI2",
"formula_anonymous": "AB2",
"energy": -99.11178016,
"energy_per_atom": -2.7531050044444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.01578016000002,
"band_gap": 2.3766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.469000Z",
"spacegroup": 161
},
{
"id": "mp-1224250",
"created_at": "2022-09-04T14:42:59.445318Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n4.690875 0.000000 0.000000\n0.000000 9.079358 0.000000\n0.000000 0.000000 9.653824\nHg S Cl\n6 4 4\ndirect\n0.000000 0.773183 0.216959 Hg\n0.000000 0.273183 0.783041 Hg\n0.000000 0.524443 0.517915 Hg\n0.000000 0.024443 0.482085 Hg\n0.500000 0.350834 0.220021 Hg\n0.500000 0.850834 0.779979 Hg\n0.000000 0.508804 0.264547 S\n0.000000 0.531819 0.762964 S\n0.000000 0.031819 0.237036 S\n0.000000 0.008804 0.735453 S\n0.500000 0.731826 0.007184 Cl\n0.500000 0.231826 0.992816 Cl\n0.500000 0.776291 0.525660 Cl\n0.500000 0.276291 0.474340 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 5.9514647967250935,
"density_atomic": 0.03405019926889075,
"volume": 411.1576525424568,
"volume_molar": 17.686066129727475,
"formula_full": "Hg6 S4 Cl4",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy": -34.58545868,
"energy_per_atom": -2.4703899057142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.11745868,
"band_gap": 0.5971,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.274000Z",
"spacegroup": 26
},
{
"id": "mp-14128",
"created_at": "2022-09-04T14:42:59.446932Z",
"structure_string": "K4 Hf2 F12\n1.0\n5.835963 3.323471 0.000000\n-5.835963 3.323471 0.000000\n0.000000 0.013575 6.965729\nK Hf F\n4 2 12\ndirect\n0.673728 0.358759 0.997454 K\n0.641241 0.326272 0.502546 K\n0.358759 0.673728 0.497454 K\n0.326272 0.641241 0.002546 K\n0.951997 0.048003 0.750000 Hf\n0.048003 0.951997 0.250000 Hf\n0.068242 0.873787 0.955602 F\n0.126213 0.931758 0.544398 F\n0.931758 0.126213 0.044398 F\n0.873787 0.068242 0.455602 F\n0.379826 0.997311 0.228185 F\n0.002689 0.620174 0.271815 F\n0.300230 0.274358 0.778272 F\n0.725642 0.699770 0.721728 F\n0.699770 0.725642 0.221728 F\n0.274358 0.300230 0.278272 F\n0.997311 0.379826 0.728185 F\n0.620174 0.002689 0.771815 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Hf",
"F"
],
"chemical_system": "F-Hf-K",
"density": 4.5558955817174,
"density_atomic": 0.06661492016606,
"volume": 270.20973612411416,
"volume_molar": 9.040228142565956,
"formula_full": "K4 Hf2 F12",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -114.49639671,
"energy_per_atom": -6.360910928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.95239671,
"band_gap": 6.4694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.238000Z",
"spacegroup": 15
},
{
"id": "mp-1216358",
"created_at": "2022-09-04T14:42:59.450202Z",
"structure_string": "V1 Cu3 Te3 Se1\n1.0\n4.142332 -4.115846 0.000000\n4.142332 4.115846 0.000000\n0.052801 0.000000 5.839205\nV Cu Te Se\n1 3 3 1\ndirect\n0.003354 0.003354 0.003354 V\n0.006631 0.495090 0.006631 Cu\n0.006631 0.006631 0.495090 Cu\n0.495090 0.006631 0.006631 Cu\n0.257043 0.747466 0.747466 Te\n0.747466 0.747466 0.257043 Te\n0.747466 0.257043 0.747466 Te\n0.236320 0.236320 0.236320 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"V",
"Cu",
"Te",
"Se"
],
"chemical_system": "Cu-Se-Te-V",
"density": 5.865788059208853,
"density_atomic": 0.04017928908936905,
"volume": 199.1075546958023,
"volume_molar": 14.988171509469005,
"formula_full": "V1 Cu3 Te3 Se1",
"formula_reduced": "VCu3Te3Se",
"formula_anonymous": "ABC3D3",
"energy": -38.45352239,
"energy_per_atom": -4.80669029875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.71552239,
"band_gap": 0.5035999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.870000Z",
"spacegroup": 160
}
]
}