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_per_atom&page=139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=137",
"results": [
{
"id": "mp-1113138",
"created_at": "2022-09-04T14:39:48.210301Z",
"structure_string": "Cs2 Sc1 In1 F6\n1.0\n0.000000 4.739764 4.739764\n4.739764 0.000000 4.739764\n4.739764 4.739764 0.000000\nCs Sc In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.784050 0.215950 0.215950 F\n0.215950 0.215950 0.784050 F\n0.215950 0.784050 0.784050 F\n0.215950 0.784050 0.215950 F\n0.784050 0.215950 0.784050 F\n0.784050 0.784050 0.215950 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"In",
"F"
],
"chemical_system": "Cs-F-In-Sc",
"density": 4.207275547576419,
"density_atomic": 0.04695694674046176,
"volume": 212.96103546236796,
"volume_molar": 12.824813319497316,
"formula_full": "Cs2 Sc1 In1 F6",
"formula_reduced": "Cs2ScInF6",
"formula_anonymous": "ABC2D6",
"energy": -55.53505846,
"energy_per_atom": -5.553505846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.76305846,
"band_gap": 4.142200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.836000Z",
"spacegroup": 225
},
{
"id": "mp-1215320",
"created_at": "2022-09-04T14:39:48.392516Z",
"structure_string": "Zr4 Cr4 Co4\n1.0\n2.483053 -4.404326 0.000000\n2.483053 4.404326 0.000000\n0.000000 0.000000 7.886441\nZr Cr Co\n4 4 4\ndirect\n0.334218 0.665782 0.684298 Zr\n0.665801 0.334199 0.807222 Zr\n0.665801 0.334199 0.192778 Zr\n0.334218 0.665782 0.315702 Zr\n0.665908 0.831803 0.000000 Cr\n0.168197 0.334092 0.000000 Cr\n0.997460 0.002540 0.250567 Cr\n0.997460 0.002540 0.749433 Cr\n0.831942 0.168058 0.500000 Co\n0.332403 0.166194 0.500000 Co\n0.833806 0.667597 0.500000 Co\n0.172474 0.827526 0.000000 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Zr",
"density": 7.784189721866443,
"density_atomic": 0.06956723543461138,
"volume": 172.49499602839919,
"volume_molar": 8.656576220655507,
"formula_full": "Zr4 Cr4 Co4",
"formula_reduced": "ZrCrCo",
"formula_anonymous": "ABC",
"energy": -103.15284712,
"energy_per_atom": -8.596070593333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.15284712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3586967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.544000Z",
"spacegroup": 38
},
{
"id": "mp-570875",
"created_at": "2022-09-04T14:39:48.393003Z",
"structure_string": "Ga4 Os2\n1.0\n0.000000 4.172618 4.396177\n2.392259 0.000000 4.396177\n2.392259 4.172618 0.000000\nGa Os\n4 2\ndirect\n0.418239 0.081761 0.418239 Ga\n0.081761 0.418239 0.081761 Ga\n0.831761 0.168239 0.831761 Ga\n0.168239 0.831761 0.168239 Ga\n0.750000 0.750000 0.750000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ga",
"Os"
],
"chemical_system": "Ga-Os",
"density": 12.475111488607194,
"density_atomic": 0.06836428257475331,
"volume": 87.76512784200239,
"volume_molar": 8.808899228065558,
"formula_full": "Ga4 Os2",
"formula_reduced": "Ga2Os",
"formula_anonymous": "AB2",
"energy": -35.55391878,
"energy_per_atom": -5.92565313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.55391878,
"band_gap": 0.6654999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.039000Z",
"spacegroup": 70
},
{
"id": "mp-23184",
"created_at": "2022-09-04T14:39:48.400840Z",
"structure_string": "B2 Cl6\n1.0\n3.238895 -5.609931 0.000000\n3.238895 5.609931 0.000000\n0.000000 0.000000 7.655882\nB Cl\n2 6\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.068786 0.393166 0.250000 Cl\n0.675620 0.068786 0.750000 Cl\n0.393166 0.324380 0.750000 Cl\n0.606834 0.675620 0.250000 Cl\n0.324380 0.931214 0.250000 Cl\n0.931214 0.606834 0.750000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"Cl"
],
"chemical_system": "B-Cl",
"density": 1.3986720863057134,
"density_atomic": 0.02875480134412113,
"volume": 278.21440684846135,
"volume_molar": 20.94307899376678,
"formula_full": "B2 Cl6",
"formula_reduced": "BCl3",
"formula_anonymous": "AB3",
"energy": -35.919004179999995,
"energy_per_atom": -4.489875522499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.23500418,
"band_gap": 4.7135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.381000Z",
"spacegroup": 176
},
{
"id": "mp-1214104",
"created_at": "2022-09-04T14:39:48.407205Z",
"structure_string": "Ca8 Pr4 Be4 O20\n1.0\n6.487495 0.000000 0.000000\n0.000000 7.274962 0.000000\n0.000000 0.000000 9.409540\nCa Pr Be O\n8 4 4 20\ndirect\n0.579815 0.527907 0.826391 Ca\n0.420185 0.472093 0.173609 Ca\n0.079815 0.472093 0.673609 Ca\n0.420185 0.027907 0.173609 Ca\n0.920185 0.527907 0.326391 Ca\n0.579815 0.972093 0.826391 Ca\n0.920185 0.972093 0.326391 Ca\n0.079815 0.027907 0.673609 Ca\n0.098948 0.750000 0.971903 Pr\n0.901052 0.250000 0.028097 Pr\n0.598948 0.250000 0.528097 Pr\n0.401052 0.750000 0.471903 Pr\n0.810606 0.750000 0.606298 Be\n0.189394 0.250000 0.393702 Be\n0.310606 0.250000 0.893702 Be\n0.689394 0.750000 0.106298 Be\n0.861657 0.750000 0.776643 O\n0.138343 0.250000 0.223357 O\n0.361657 0.250000 0.723357 O\n0.638343 0.750000 0.276643 O\n0.329464 0.750000 0.730176 O\n0.670536 0.250000 0.269824 O\n0.829464 0.250000 0.769824 O\n0.170536 0.750000 0.230176 O\n0.024808 0.750000 0.512647 O\n0.975192 0.250000 0.487353 O\n0.524808 0.250000 0.987353 O\n0.475192 0.750000 0.012647 O\n0.688563 0.561536 0.572276 O\n0.311437 0.438464 0.427724 O\n0.188563 0.438464 0.927724 O\n0.311437 0.061536 0.427724 O\n0.811437 0.561536 0.072276 O\n0.688563 0.938464 0.572276 O\n0.811437 0.938464 0.072276 O\n0.188563 0.061536 0.927724 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Be",
"O"
],
"chemical_system": "Be-Ca-O-Pr",
"density": 4.6376358709212315,
"density_atomic": 0.08106368511565665,
"volume": 444.0952807491718,
"volume_molar": 7.428900809786753,
"formula_full": "Ca8 Pr4 Be4 O20",
"formula_reduced": "Ca2PrBeO5",
"formula_anonymous": "ABC2D5",
"energy": -262.68577135,
"energy_per_atom": -7.296826981944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.94577135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.564000Z",
"spacegroup": 62
},
{
"id": "mp-10185",
"created_at": "2022-09-04T14:39:48.419105Z",
"structure_string": "Mg3 Zn1 C1\n1.0\n4.406931 0.000000 0.000000\n0.000000 4.406931 0.000000\n0.000000 0.000000 4.406931\nMg Zn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"C"
],
"chemical_system": "C-Mg-Zn",
"density": 2.9167525115121338,
"density_atomic": 0.058419959571807824,
"volume": 85.58718692460187,
"volume_molar": 10.308361738247676,
"formula_full": "Mg3 Zn1 C1",
"formula_reduced": "Mg3ZnC",
"formula_anonymous": "ABC3",
"energy": -14.415744749999998,
"energy_per_atom": -2.88314895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.415744749999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.358000Z",
"spacegroup": 221
},
{
"id": "mp-1041702",
"created_at": "2022-09-04T14:39:48.432580Z",
"structure_string": "Mo6 As8 O32\n1.0\n4.942920 0.000000 0.000000\n0.000000 8.766118 0.000000\n0.000000 2.464634 15.675170\nMo As O\n6 8 32\ndirect\n0.447887 0.218655 0.614492 Mo\n0.552113 0.781345 0.385508 Mo\n0.947887 0.781345 0.885508 Mo\n0.052113 0.218655 0.114492 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.014497 0.187691 0.334182 As\n0.473384 0.392906 0.394942 As\n0.973384 0.607094 0.105058 As\n0.026616 0.392906 0.894942 As\n0.985503 0.812309 0.665818 As\n0.526616 0.607094 0.605058 As\n0.485503 0.187691 0.834182 As\n0.514497 0.812309 0.165818 As\n0.399387 0.774737 0.273669 O\n0.780901 0.692801 0.012650 O\n0.241612 0.373369 0.314171 O\n0.361550 0.135278 0.144778 O\n0.758388 0.626631 0.685829 O\n0.100613 0.774737 0.773669 O\n0.741612 0.626631 0.185829 O\n0.748691 0.524000 0.891274 O\n0.797218 0.234799 0.887830 O\n0.600613 0.225263 0.726331 O\n0.138450 0.135278 0.644778 O\n0.251309 0.476000 0.108726 O\n0.288210 0.585566 0.421792 O\n0.202782 0.765201 0.112170 O\n0.630471 0.077894 0.576674 O\n0.130471 0.922106 0.923326 O\n0.788210 0.414434 0.078208 O\n0.258388 0.373369 0.814171 O\n0.297218 0.765201 0.612170 O\n0.248691 0.476000 0.608726 O\n0.869529 0.077894 0.076674 O\n0.369529 0.922106 0.423326 O\n0.219099 0.307199 0.987350 O\n0.280901 0.307199 0.487350 O\n0.711790 0.414434 0.578208 O\n0.899387 0.225263 0.226331 O\n0.638450 0.864722 0.855222 O\n0.702782 0.234799 0.387830 O\n0.719099 0.692801 0.512650 O\n0.751309 0.524000 0.391274 O\n0.211790 0.585566 0.921792 O\n0.861550 0.864722 0.355222 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-O",
"density": 4.124386712346419,
"density_atomic": 0.06772588334622773,
"volume": 679.2085643953754,
"volume_molar": 8.891933869970599,
"formula_full": "Mo6 As8 O32",
"formula_reduced": "Mo3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -337.29242212,
"energy_per_atom": -7.332443959130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.09642212,
"band_gap": 1.9565,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9987292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.992000Z",
"spacegroup": 14
},
{
"id": "mp-1025637",
"created_at": "2022-09-04T14:39:48.440548Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n1.673843 -2.899181 0.000000\n1.673843 2.899181 0.000000\n0.000000 0.000000 31.041279\nTe W Se S\n2 3 2 2\ndirect\n0.333333 0.666667 0.408320 Te\n0.333333 0.666667 0.285600 Te\n0.333333 0.666667 0.115634 W\n0.333333 0.666667 0.578362 W\n0.666667 0.333333 0.346944 W\n0.666667 0.333333 0.524491 Se\n0.666667 0.333333 0.632203 Se\n0.666667 0.333333 0.066632 S\n0.666667 0.333333 0.164656 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"W",
"Se",
"S"
],
"chemical_system": "S-Se-Te-W",
"density": 5.670322179292882,
"density_atomic": 0.02987327633683632,
"volume": 301.2726123013908,
"volume_molar": 20.158956426798696,
"formula_full": "Te2 W3 Se2 S2",
"formula_reduced": "Te2W3(SeS)2",
"formula_anonymous": "A2B2C2D3",
"energy": -67.07780244,
"energy_per_atom": -7.45308916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.28380244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.586000Z",
"spacegroup": 156
},
{
"id": "mp-1073935",
"created_at": "2022-09-04T14:39:47.860866Z",
"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2888379710287814,
"density_atomic": 0.052966559434930525,
"volume": 415.3564104352865,
"volume_molar": 11.369703496407402,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -72.21816876000001,
"energy_per_atom": -3.2826440345454553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92816876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.270000Z",
"spacegroup": 1
},
{
"id": "mp-13378",
"created_at": "2022-09-04T14:39:47.861751Z",
"structure_string": "Tb4 Zn4 Rh4\n1.0\n4.064674 0.000000 0.000000\n0.000000 6.962575 0.000000\n0.000000 0.000000 8.155527\nTb Zn Rh\n4 4 4\ndirect\n0.250000 0.538530 0.184429 Tb\n0.750000 0.461470 0.815571 Tb\n0.250000 0.038530 0.315571 Tb\n0.750000 0.961470 0.684429 Tb\n0.250000 0.137097 0.936552 Zn\n0.750000 0.862903 0.063448 Zn\n0.250000 0.637097 0.563448 Zn\n0.750000 0.362903 0.436552 Zn\n0.750000 0.744349 0.376826 Rh\n0.250000 0.255651 0.623174 Rh\n0.750000 0.244349 0.123174 Rh\n0.250000 0.755651 0.876826 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Zn",
"Rh"
],
"chemical_system": "Rh-Tb-Zn",
"density": 9.417326722269657,
"density_atomic": 0.051991651191640544,
"volume": 230.80628764353256,
"volume_molar": 11.582899604020016,
"formula_full": "Tb4 Zn4 Rh4",
"formula_reduced": "TbZnRh",
"formula_anonymous": "ABC",
"energy": -61.77597368000001,
"energy_per_atom": -5.147997806666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.77597368000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.741000Z",
"spacegroup": 62
},
{
"id": "mp-726709",
"created_at": "2022-09-04T14:39:47.863046Z",
"structure_string": "Ti1 N2 Cl6\n1.0\n0.000000 4.835711 4.835711\n4.835711 0.000000 4.835711\n4.835711 4.835711 0.000000\nTi N Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.742045 0.742045 0.257955 Cl\n0.257955 0.742045 0.257955 Cl\n0.742045 0.257955 0.257955 Cl\n0.257955 0.257955 0.742045 Cl\n0.742045 0.257955 0.742045 Cl\n0.257955 0.742045 0.742045 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ti",
"density": 2.1190051248863195,
"density_atomic": 0.03979527406899357,
"volume": 226.15750765773305,
"volume_molar": 15.132803833840516,
"formula_full": "Ti1 N2 Cl6",
"formula_reduced": "Ti(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -34.80836206,
"energy_per_atom": -3.8675957844444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.12436206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9964835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.422000Z",
"spacegroup": 225
},
{
"id": "mp-777414",
"created_at": "2022-09-04T14:39:47.878893Z",
"structure_string": "Na14 Li6 V20 O60\n1.0\n7.070037 0.000000 0.000000\n-2.085237 -12.037920 0.000000\n-3.177358 0.410134 -16.319718\nNa Li V O\n14 6 20 60\ndirect\n0.916469 0.116716 0.016533 Na\n0.711388 0.358272 0.035590 Na\n0.712329 0.756719 0.234097 Na\n0.916371 0.916761 0.416596 Na\n0.289096 0.042130 0.165758 Na\n0.710722 0.158064 0.434160 Na\n0.286082 0.442649 0.364582 Na\n0.916372 0.316955 0.615895 Na\n0.710803 0.557856 0.634410 Na\n0.916459 0.716460 0.817260 Na\n0.288764 0.842226 0.565448 Na\n0.710849 0.957815 0.834315 Na\n0.288909 0.242344 0.765492 Na\n0.289328 0.642217 0.965546 Na\n0.912005 0.517630 0.214834 Li\n0.089358 0.283611 0.186358 Li\n0.089087 0.680928 0.384921 Li\n0.090074 0.081990 0.585983 Li\n0.090113 0.481991 0.786099 Li\n0.090124 0.881975 0.986216 Li\n0.802316 0.622982 0.004594 V\n0.616116 0.858104 0.028523 V\n0.802038 0.024764 0.201627 V\n0.618480 0.260449 0.228437 V\n0.380941 0.539465 0.170998 V\n0.801821 0.425333 0.399433 V\n0.197723 0.776072 0.197622 V\n0.616430 0.658223 0.428410 V\n0.378318 0.939024 0.370490 V\n0.801784 0.824412 0.601732 V\n0.198934 0.178831 0.397419 V\n0.616198 0.058203 0.628464 V\n0.378860 0.339365 0.570482 V\n0.801737 0.224573 0.801636 V\n0.198593 0.578789 0.597346 V\n0.616805 0.458352 0.829272 V\n0.378689 0.739368 0.770481 V\n0.198828 0.978853 0.797565 V\n0.378993 0.139492 0.970657 V\n0.198529 0.378825 0.997658 V\n0.898011 0.553808 0.085055 O\n0.646474 0.712798 0.036293 O\n0.980905 0.099666 0.160029 O\n0.605343 0.145403 0.023791 O\n0.644940 0.917738 0.131425 O\n0.901807 0.953301 0.279229 O\n0.784243 0.334948 0.179391 O\n0.358114 0.485883 0.066520 O\n0.974568 0.499107 0.353486 O\n0.609907 0.541480 0.221570 O\n0.220668 0.060083 0.020365 O\n0.350656 0.685011 0.165029 O\n0.648880 0.114647 0.235733 O\n0.780517 0.728241 0.376786 O\n0.098916 0.844387 0.117179 O\n0.389286 0.258167 0.177918 O\n0.025386 0.310556 0.045618 O\n0.356842 0.884073 0.266516 O\n0.642433 0.316383 0.331935 O\n0.980551 0.899630 0.560146 O\n0.604914 0.944964 0.423362 O\n0.905635 0.356104 0.477595 O\n0.215679 0.464610 0.220218 O\n0.647891 0.513133 0.435622 O\n0.387193 0.656460 0.378135 O\n0.024048 0.703473 0.243642 O\n0.645051 0.717384 0.531537 O\n0.345126 0.084182 0.364493 O\n0.902087 0.753356 0.679414 O\n0.220221 0.860021 0.420429 O\n0.780399 0.128211 0.576850 O\n0.099813 0.246133 0.316465 O\n0.647020 0.912913 0.636425 O\n0.359943 0.285727 0.466321 O\n0.980551 0.299730 0.760011 O\n0.605224 0.345076 0.623506 O\n0.345564 0.484470 0.564659 O\n0.780399 0.528053 0.777286 O\n0.099219 0.645666 0.516212 O\n0.387123 0.056549 0.578048 O\n0.025815 0.110773 0.445524 O\n0.359623 0.685733 0.666218 O\n0.644800 0.117560 0.731471 O\n0.981293 0.697290 0.962413 O\n0.605124 0.745138 0.823409 O\n0.902099 0.153389 0.879264 O\n0.220479 0.260162 0.620293 O\n0.345381 0.884458 0.764628 O\n0.647118 0.313027 0.836422 O\n0.780617 0.927933 0.977006 O\n0.387785 0.456843 0.778740 O\n0.025849 0.510687 0.645583 O\n0.647446 0.516777 0.933001 O\n0.220500 0.660176 0.820396 O\n0.099591 0.046192 0.716701 O\n0.360005 0.085783 0.866424 O\n0.387082 0.856431 0.978095 O\n0.025910 0.910537 0.845660 O\n0.345418 0.284506 0.964769 O\n0.099676 0.446295 0.916801 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Na",
"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.800304301585433,
"density_atomic": 0.07199696851985465,
"volume": 1388.9473689773886,
"volume_molar": 8.364436564213491,
"formula_full": "Na14 Li6 V20 O60",
"formula_reduced": "Na7Li3V10O30",
"formula_anonymous": "A3B7C10D30",
"energy": -746.92793307,
"energy_per_atom": -7.4692793307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.70793307,
"band_gap": 3.1505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.250000Z",
"spacegroup": 1
}
]
}