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=created_at&page=131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=129",
"results": [
{
"id": "mp-33436",
"created_at": "2022-09-04T14:39:09.675155Z",
"structure_string": "Tl1 W6 O18\n1.0\n3.760449 -6.513289 0.000000\n3.760449 6.513289 0.000000\n0.000000 0.000000 7.730076\nTl W O\n1 6 18\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.750047 W\n0.500000 0.500000 0.750047 W\n0.500000 0.500000 0.249953 W\n0.500000 0.000000 0.249953 W\n0.500000 0.000000 0.750047 W\n0.000000 0.500000 0.249953 W\n0.212132 0.787868 0.251175 O\n0.212132 0.787868 0.748825 O\n0.212132 0.424263 0.748825 O\n0.212132 0.424263 0.251175 O\n0.575737 0.787868 0.251175 O\n0.575737 0.787868 0.748825 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.424263 0.212132 0.251175 O\n0.424263 0.212132 0.748825 O\n0.500000 0.000000 0.000000 O\n0.787868 0.575737 0.748825 O\n0.787868 0.575737 0.251175 O\n0.500000 0.000000 0.500000 O\n0.787868 0.212132 0.251175 O\n0.787868 0.212132 0.748825 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Tl",
"W",
"O"
],
"chemical_system": "O-Tl-W",
"density": 6.996297633029869,
"density_atomic": 0.06602162318447558,
"volume": 378.66381942997333,
"volume_molar": 9.121467285306089,
"formula_full": "Tl1 W6 O18",
"formula_reduced": "Tl(WO3)6",
"formula_anonymous": "AB6C18",
"energy": -222.75903274,
"energy_per_atom": -8.9103613096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.76503274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.461621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.319000Z",
"spacegroup": 191
},
{
"id": "mp-1017109",
"created_at": "2022-09-04T14:39:09.677718Z",
"structure_string": "Cs1 Mg6 Nb1\n1.0\n7.183260 0.000000 0.000000\n0.000000 7.183260 0.000000\n0.000000 0.000000 4.150189\nCs Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.707029 0.292971 0.000000 Mg\n0.292971 0.707029 0.000000 Mg\n0.707029 0.707029 0.000000 Mg\n0.292971 0.292971 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Nb"
],
"chemical_system": "Cs-Mg-Nb",
"density": 2.8817920728844832,
"density_atomic": 0.03735759760140156,
"volume": 214.146532797919,
"volume_molar": 16.120257047187813,
"formula_full": "Cs1 Mg6 Nb1",
"formula_reduced": "CsMg6Nb",
"formula_anonymous": "ABC6",
"energy": -17.37092621,
"energy_per_atom": -2.17136577625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.37092621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3252172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.032000Z",
"spacegroup": 123
},
{
"id": "mp-774666",
"created_at": "2022-09-04T14:39:09.677846Z",
"structure_string": "Cr3 Co1 P4 O16\n1.0\n5.779067 0.000000 0.000000\n0.000000 4.761107 0.000000\n0.000000 0.079248 9.925338\nCr Co P O\n3 1 4 16\ndirect\n0.000000 0.473644 0.770552 Cr\n0.500000 0.527843 0.227390 Cr\n0.500000 0.974455 0.729567 Cr\n0.000000 0.053012 0.277007 Co\n0.500000 0.077745 0.406856 P\n0.500000 0.414757 0.907857 P\n0.000000 0.588511 0.096390 P\n0.000000 0.917814 0.591100 P\n0.500000 0.169293 0.553268 O\n0.294712 0.229498 0.326744 O\n0.705288 0.229498 0.326744 O\n0.000000 0.234648 0.609444 O\n0.000000 0.264271 0.110826 O\n0.294178 0.266131 0.828250 O\n0.705822 0.266131 0.828250 O\n0.500000 0.325947 0.054516 O\n0.000000 0.663493 0.946330 O\n0.791954 0.731055 0.171120 O\n0.208046 0.731055 0.171120 O\n0.500000 0.732111 0.890471 O\n0.500000 0.761819 0.391471 O\n0.794409 0.766836 0.670728 O\n0.205591 0.766836 0.670728 O\n0.000000 0.833599 0.443272 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-O-P",
"density": 3.616713857204484,
"density_atomic": 0.08788206741932977,
"volume": 273.09325673329766,
"volume_molar": 6.852525136061402,
"formula_full": "Cr3 Co1 P4 O16",
"formula_reduced": "Cr3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -195.13096197000004,
"energy_per_atom": -8.130456748750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.50396197,
"band_gap": 0.4500999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9275875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.300000Z",
"spacegroup": 6
},
{
"id": "mp-7625",
"created_at": "2022-09-04T14:39:09.682610Z",
"structure_string": "Y6 Re2 B14\n1.0\n1.772062 -7.915263 0.000000\n1.772062 7.915263 0.000000\n0.000000 0.000000 9.370831\nY Re B\n6 2 14\ndirect\n0.894848 0.105152 0.939938 Y\n0.105152 0.894848 0.060062 Y\n0.758036 0.241964 0.250000 Y\n0.241964 0.758036 0.750000 Y\n0.894848 0.105152 0.560062 Y\n0.105152 0.894848 0.439938 Y\n0.053015 0.946985 0.750000 Re\n0.946985 0.053015 0.250000 Re\n0.542312 0.457688 0.250000 B\n0.457688 0.542312 0.750000 B\n0.520635 0.479365 0.904509 B\n0.479365 0.520635 0.095491 B\n0.479365 0.520635 0.404509 B\n0.520635 0.479365 0.595491 B\n0.631795 0.368205 0.849224 B\n0.368205 0.631795 0.150776 B\n0.726995 0.273005 0.966273 B\n0.273005 0.726995 0.033727 B\n0.273005 0.726995 0.466273 B\n0.726995 0.273005 0.533727 B\n0.631795 0.368205 0.650776 B\n0.368205 0.631795 0.349224 B\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Re",
"B"
],
"chemical_system": "B-Re-Y",
"density": 6.678134501319049,
"density_atomic": 0.08368937358310645,
"volume": 262.87686307214665,
"volume_molar": 7.1958248725805145,
"formula_full": "Y6 Re2 B14",
"formula_reduced": "Y3ReB7",
"formula_anonymous": "AB3C7",
"energy": -170.53003711,
"energy_per_atom": -7.751365323181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.53003711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.341000Z",
"spacegroup": 63
},
{
"id": "mp-1520667",
"created_at": "2022-09-04T14:39:09.691284Z",
"structure_string": "Na1 Eu1 Nb1 In1 O6\n1.0\n0.000000 -4.125336 -4.125336\n4.125336 -0.000000 -4.125336\n4.125336 -4.125336 0.000000\nNa Eu Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 -0.000000 In\n0.742376 0.257624 0.257624 O\n0.257624 0.742376 0.742376 O\n0.742376 0.257624 0.742376 O\n0.257624 0.742376 0.257624 O\n0.742376 0.742376 0.257624 O\n0.257624 0.257624 0.742376 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Nb",
"In",
"O"
],
"chemical_system": "Eu-In-Na-Nb-O",
"density": 5.660847543218796,
"density_atomic": 0.07121836911785245,
"volume": 140.41321254425188,
"volume_molar": 8.455881305052825,
"formula_full": "Na1 Eu1 Nb1 In1 O6",
"formula_reduced": "NaEuNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49701462,
"energy_per_atom": -7.949701462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.37501462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.103000Z",
"spacegroup": 216
},
{
"id": "mp-1206692",
"created_at": "2022-09-04T14:39:09.692303Z",
"structure_string": "Pr2 Lu2 S6\n1.0\n1.899453 -6.398756 0.000000\n1.899453 6.398756 0.000000\n0.000000 0.000000 9.992751\nPr Lu S\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.243804 0.756196 0.250000 Lu\n0.756196 0.243804 0.750000 Lu\n0.889921 0.110079 0.250000 S\n0.110079 0.889921 0.750000 S\n0.648690 0.351310 0.084293 S\n0.351310 0.648690 0.584293 S\n0.648690 0.351310 0.415707 S\n0.351310 0.648690 0.915707 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Lu",
"S"
],
"chemical_system": "Lu-Pr-S",
"density": 5.633918482176531,
"density_atomic": 0.04116810124424051,
"volume": 242.90651494156577,
"volume_molar": 14.628172244991521,
"formula_full": "Pr2 Lu2 S6",
"formula_reduced": "PrLuS3",
"formula_anonymous": "ABC3",
"energy": -65.65455062,
"energy_per_atom": -6.565455062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.63655062,
"band_gap": 0.7198000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.341000Z",
"spacegroup": 63
},
{
"id": "mp-1186936",
"created_at": "2022-09-04T14:39:09.702940Z",
"structure_string": "Sc2 Co1 Ni1\n1.0\n0.000000 3.134762 3.134762\n3.134762 0.000000 3.134762\n3.134762 3.134762 0.000000\nSc Co Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Sc",
"density": 5.593760722632912,
"density_atomic": 0.06492564533046004,
"volume": 61.60893711014666,
"volume_molar": 9.27544228378227,
"formula_full": "Sc2 Co1 Ni1",
"formula_reduced": "Sc2CoNi",
"formula_anonymous": "ABC2",
"energy": -27.26426594,
"energy_per_atom": -6.816066485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.26426594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3247028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.946000Z",
"spacegroup": 225
},
{
"id": "mp-755638",
"created_at": "2022-09-04T14:39:09.703756Z",
"structure_string": "Li7 Ni5 O12\n1.0\n4.291817 2.463363 0.000000\n-4.291817 2.463363 0.000000\n0.000000 1.670935 9.454976\nLi Ni O\n7 5 12\ndirect\n0.008710 0.503139 0.754680 Li\n0.657450 0.829807 0.755019 Li\n0.841045 0.671257 0.246326 Li\n0.496861 0.991290 0.245320 Li\n0.170193 0.342550 0.244981 Li\n0.328743 0.158955 0.753674 Li\n0.252151 0.747849 0.000000 Li\n0.919001 0.080999 0.000000 Ni\n0.748710 0.251290 0.500000 Ni\n0.413188 0.586812 0.500000 Ni\n0.585568 0.414432 0.000000 Ni\n0.079274 0.920726 0.500000 Ni\n0.769172 0.933960 0.385920 O\n0.575395 0.710102 0.109071 O\n0.855070 0.350983 0.110319 O\n0.289898 0.424605 0.890929 O\n0.066040 0.230828 0.614080 O\n0.649017 0.144930 0.889681 O\n0.368383 0.859118 0.616319 O\n0.929192 0.785275 0.890034 O\n0.710604 0.569272 0.609319 O\n0.140882 0.631617 0.383681 O\n0.430728 0.289396 0.390681 O\n0.214725 0.070808 0.109966 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.435763453971509,
"density_atomic": 0.12004697074688546,
"volume": 199.921746052244,
"volume_molar": 5.01648706546495,
"formula_full": "Li7 Ni5 O12",
"formula_reduced": "Li7Ni5O12",
"formula_anonymous": "A5B7C12",
"energy": -138.4656127,
"energy_per_atom": -5.769400529166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.5166127,
"band_gap": 0.5288999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0006849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.377000Z",
"spacegroup": 5
},
{
"id": "mp-772920",
"created_at": "2022-09-04T14:39:09.705673Z",
"structure_string": "Li32 Ti8 O28\n1.0\n10.242502 0.000000 0.000000\n0.000000 7.742879 0.000000\n0.000000 3.099160 8.912293\nLi Ti O\n32 8 28\ndirect\n0.539760 0.853382 0.928596 Li\n0.542873 0.922580 0.640799 Li\n0.200674 0.918835 0.524497 Li\n0.960240 0.853382 0.428596 Li\n0.045004 0.729210 0.716500 Li\n0.957127 0.922580 0.140799 Li\n0.725406 0.694928 0.604941 Li\n0.299326 0.918835 0.024497 Li\n0.539420 0.553464 0.848622 Li\n0.493351 0.641797 0.533084 Li\n0.454996 0.729210 0.216500 Li\n0.774328 0.504335 0.887232 Li\n0.774594 0.694928 0.104941 Li\n0.274328 0.495665 0.612768 Li\n0.960580 0.553464 0.348622 Li\n0.993351 0.358203 0.966916 Li\n0.006649 0.641797 0.033084 Li\n0.039420 0.446536 0.651378 Li\n0.725672 0.504335 0.387232 Li\n0.225406 0.305072 0.895059 Li\n0.225672 0.495665 0.112768 Li\n0.545004 0.270790 0.783500 Li\n0.506649 0.358203 0.466916 Li\n0.460580 0.446536 0.151378 Li\n0.700674 0.081165 0.975503 Li\n0.274594 0.305072 0.395059 Li\n0.042873 0.077420 0.859201 Li\n0.954996 0.270790 0.283500 Li\n0.039760 0.146618 0.571404 Li\n0.799326 0.081165 0.475503 Li\n0.457127 0.077420 0.359201 Li\n0.460240 0.146618 0.071404 Li\n0.806788 0.908357 0.780421 Ti\n0.693212 0.908357 0.280421 Ti\n0.290802 0.706663 0.838003 Ti\n0.209198 0.706663 0.338003 Ti\n0.790802 0.293337 0.661997 Ti\n0.709198 0.293337 0.161997 Ti\n0.306788 0.091643 0.719579 Ti\n0.193212 0.091643 0.219579 Ti\n0.901870 0.875610 0.954303 O\n0.168890 0.911107 0.725358 O\n0.884434 0.856452 0.617452 O\n0.598130 0.875610 0.454303 O\n0.662942 0.736397 0.801117 O\n0.331110 0.911107 0.225358 O\n0.615566 0.856452 0.117452 O\n0.389738 0.616751 0.718544 O\n0.837058 0.736397 0.301117 O\n0.135257 0.551241 0.909588 O\n0.121008 0.671196 0.523329 O\n0.110262 0.616751 0.218544 O\n0.364743 0.551241 0.409588 O\n0.621008 0.328804 0.976671 O\n0.378992 0.671196 0.023329 O\n0.635257 0.448759 0.590412 O\n0.889738 0.383249 0.781456 O\n0.878992 0.328804 0.476671 O\n0.864743 0.448759 0.090412 O\n0.162942 0.263603 0.698883 O\n0.610262 0.383249 0.281456 O\n0.384434 0.143548 0.882548 O\n0.668890 0.088893 0.774642 O\n0.337058 0.263603 0.198883 O\n0.401870 0.124390 0.545697 O\n0.115566 0.143548 0.382548 O\n0.831110 0.088893 0.274642 O\n0.098130 0.124390 0.045697 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 2.473958160782594,
"density_atomic": 0.09620794248962264,
"volume": 706.8023516596329,
"volume_molar": 6.259504781166661,
"formula_full": "Li32 Ti8 O28",
"formula_reduced": "Li8Ti2O7",
"formula_anonymous": "A2B7C8",
"energy": -429.18583914,
"energy_per_atom": -6.311556457941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.94983914,
"band_gap": 0.7655000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.123000Z",
"spacegroup": 14
},
{
"id": "mp-541087",
"created_at": "2022-09-04T14:39:09.707445Z",
"structure_string": "Cu1 As4 H10 O16\n1.0\n5.471984 0.000000 0.000000\n-0.396040 7.704925 0.000000\n-1.281980 -2.702404 8.089408\nCu As H O\n1 4 10 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.034286 0.281845 0.698922 As\n0.965714 0.718155 0.301078 As\n0.421362 0.815163 0.797499 As\n0.578638 0.184837 0.202501 As\n0.110290 0.107350 0.441603 H\n0.889710 0.892650 0.558397 H\n0.984971 0.591569 0.776268 H\n0.015029 0.408431 0.223732 H\n0.313909 0.284044 0.925838 H\n0.686091 0.715956 0.074162 H\n0.576059 0.547642 0.664357 H\n0.423941 0.452358 0.335643 H\n0.591053 0.039010 0.703856 H\n0.408947 0.960990 0.296144 H\n0.868429 0.473611 0.725550 O\n0.131571 0.526389 0.274450 O\n0.120382 0.241501 0.505654 O\n0.879618 0.758499 0.494346 O\n0.871344 0.096841 0.711881 O\n0.128656 0.903159 0.288119 O\n0.295374 0.364539 0.852750 O\n0.704626 0.635461 0.147250 O\n0.674889 0.848894 0.951193 O\n0.325111 0.151106 0.048807 O\n0.418976 0.604358 0.646547 O\n0.581024 0.395642 0.353453 O\n0.140664 0.794476 0.859194 O\n0.859336 0.205524 0.140806 O\n0.416140 0.979557 0.696543 O\n0.583860 0.020443 0.303457 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cu-H-O",
"density": 3.063926711245621,
"density_atomic": 0.09089326815232235,
"volume": 341.0593614925259,
"volume_molar": 6.625508007818435,
"formula_full": "Cu1 As4 H10 O16",
"formula_reduced": "CuAs4(H5O8)2",
"formula_anonymous": "AB4C10D16",
"energy": -179.05939038,
"energy_per_atom": -5.776109367096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.06739038,
"band_gap": 0.6034999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0010203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.093000Z",
"spacegroup": 2
},
{
"id": "mp-35906",
"created_at": "2022-09-04T14:39:09.712042Z",
"structure_string": "Y1 Ag3 Cl6\n1.0\n6.501938 -3.498293 0.000000\n6.501938 3.498293 0.000000\n4.619722 0.000000 5.759463\nY Ag Cl\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.207496 0.207496 0.207496 Ag\n0.500000 0.500000 0.500000 Ag\n0.792504 0.792504 0.792504 Ag\n0.770161 0.382660 0.103011 Cl\n0.103011 0.770161 0.382660 Cl\n0.382660 0.103011 0.770161 Cl\n0.617340 0.896989 0.229839 Cl\n0.896989 0.229839 0.617340 Cl\n0.229839 0.617340 0.896989 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Y",
"density": 3.9625689838130524,
"density_atomic": 0.038167086286586854,
"volume": 262.00585302510564,
"volume_molar": 15.77836126861058,
"formula_full": "Y1 Ag3 Cl6",
"formula_reduced": "Y(AgCl2)3",
"formula_anonymous": "AB3C6",
"energy": -41.36375716,
"energy_per_atom": -4.136375716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.67975716,
"band_gap": 2.8066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.508000Z",
"spacegroup": 148
},
{
"id": "mp-753626",
"created_at": "2022-09-04T14:39:09.714300Z",
"structure_string": "Li4 Nd2 P2 C2 O14\n1.0\n6.918648 0.000000 0.000000\n0.000000 4.993015 0.000000\n0.000000 0.510368 9.270096\nLi Nd P C O\n4 2 2 2 14\ndirect\n0.526458 0.792023 0.803469 Li\n0.973542 0.792023 0.803469 Li\n0.473542 0.207977 0.196531 Li\n0.026458 0.207977 0.196531 Li\n0.250000 0.256674 0.624537 Nd\n0.750000 0.743326 0.375463 Nd\n0.750000 0.259343 0.602596 P\n0.250000 0.740657 0.397404 P\n0.250000 0.259325 0.931507 C\n0.750000 0.740675 0.068493 C\n0.750000 0.722748 0.932150 O\n0.250000 0.029876 0.869916 O\n0.250000 0.477066 0.843058 O\n0.931775 0.115835 0.665028 O\n0.568225 0.115835 0.665028 O\n0.250000 0.757047 0.566540 O\n0.750000 0.563541 0.628243 O\n0.250000 0.436459 0.371757 O\n0.750000 0.242953 0.433460 O\n0.431775 0.884165 0.334972 O\n0.068225 0.884165 0.334972 O\n0.750000 0.522934 0.156942 O\n0.750000 0.970124 0.130084 O\n0.250000 0.277252 0.067850 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Nd",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Nd-O-P",
"density": 3.247130436108286,
"density_atomic": 0.07494504137697863,
"volume": 320.2346620809558,
"volume_molar": 8.035409213677292,
"formula_full": "Li4 Nd2 P2 C2 O14",
"formula_reduced": "Li2NdPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.61552787,
"energy_per_atom": -7.56731366125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99752787,
"band_gap": 4.193,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.835000Z",
"spacegroup": 11
}
]
}