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=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=67",
"results": [
{
"id": "mp-3200",
"created_at": "2022-09-04T14:42:27.153256Z",
"structure_string": "Lu4 Ti4 O14\n1.0\n0.000000 5.021561 5.021561\n5.021561 0.000000 5.021561\n5.021561 5.021561 0.000000\nLu Ti O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Lu\n0.125000 0.625000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.541455 0.958545 0.541455 O\n0.291455 0.708545 0.291455 O\n0.541455 0.541455 0.958545 O\n0.958545 0.541455 0.541455 O\n0.541455 0.958545 0.958545 O\n0.958545 0.958545 0.541455 O\n0.958545 0.541455 0.958545 O\n0.708545 0.291455 0.291455 O\n0.291455 0.708545 0.708545 O\n0.708545 0.291455 0.708545 O\n0.291455 0.291455 0.708545 O\n0.708545 0.708545 0.291455 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"Ti",
"O"
],
"chemical_system": "Lu-O-Ti",
"density": 7.3131641749781675,
"density_atomic": 0.08687132728665574,
"volume": 253.248116348044,
"volume_molar": 6.9322536538762645,
"formula_full": "Lu4 Ti4 O14",
"formula_reduced": "Lu2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.16162511,
"energy_per_atom": -9.189164777727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.54362511,
"band_gap": 2.5080000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.179000Z",
"spacegroup": 227
},
{
"id": "mp-1087517",
"created_at": "2022-09-04T14:42:27.174280Z",
"structure_string": "Nd3 Zn3 Pd3\n1.0\n3.732463 -6.464815 0.000000\n3.732463 6.464815 0.000000\n0.000000 0.000000 3.991516\nNd Zn Pd\n3 3 3\ndirect\n0.408761 0.408761 0.000000 Nd\n0.591239 0.000000 0.000000 Nd\n0.000000 0.591239 0.000000 Nd\n0.757700 0.757700 0.500000 Zn\n0.242300 0.000000 0.500000 Zn\n0.000000 0.242300 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Pd"
],
"chemical_system": "Nd-Pd-Zn",
"density": 8.1740166845153,
"density_atomic": 0.04672217229586149,
"volume": 192.6280298571904,
"volume_molar": 12.88925677912759,
"formula_full": "Nd3 Zn3 Pd3",
"formula_reduced": "NdZnPd",
"formula_anonymous": "ABC",
"energy": -39.87842074,
"energy_per_atom": -4.430935637777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.87842074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.111000Z",
"spacegroup": 189
},
{
"id": "mp-1212278",
"created_at": "2022-09-04T14:42:27.193584Z",
"structure_string": "K6 Mo8 O32 F2\n1.0\n7.996922 0.000000 0.000000\n-2.688510 10.206429 0.000000\n-1.689136 -3.267881 10.229910\nK Mo O F\n6 8 32 2\ndirect\n0.379452 0.001968 0.666951 K\n0.620548 0.998032 0.333049 K\n0.651882 0.352555 0.032000 K\n0.348118 0.647445 0.968000 K\n0.184010 0.614040 0.355891 K\n0.815990 0.385960 0.644109 K\n0.356527 0.256040 0.324047 Mo\n0.643473 0.743960 0.675952 Mo\n0.229231 0.020914 0.013387 Mo\n0.770769 0.979086 0.986613 Mo\n0.095899 0.292805 0.004928 Mo\n0.904101 0.707195 0.995072 Mo\n0.099441 0.935707 0.286170 Mo\n0.900559 0.064293 0.713830 Mo\n0.212461 0.218537 0.126561 O\n0.787539 0.781463 0.873439 O\n0.837570 0.161110 0.064021 O\n0.162430 0.838890 0.935979 O\n0.715698 0.630062 0.045412 O\n0.284302 0.369938 0.954588 O\n0.138641 0.134760 0.343086 O\n0.861359 0.865240 0.656914 O\n0.100187 0.771064 0.676734 O\n0.899813 0.228936 0.323266 O\n0.566225 0.667234 0.292410 O\n0.433775 0.332766 0.707590 O\n0.321175 0.411782 0.389668 O\n0.678825 0.588218 0.610332 O\n0.405221 0.089109 0.948768 O\n0.594779 0.910891 0.051232 O\n0.082433 0.757800 0.157688 O\n0.917567 0.242200 0.842312 O\n0.324186 0.034418 0.188957 O\n0.675814 0.965582 0.811043 O\n0.051891 0.431762 0.107029 O\n0.948109 0.568238 0.892971 O\n0.309501 0.370696 0.665311 O\n0.690499 0.629304 0.334689 O\n0.733571 0.082341 0.599202 O\n0.266429 0.917659 0.400798 O\n0.505257 0.233506 0.447574 O\n0.494743 0.766494 0.552426 O\n0.036470 0.063741 0.907362 O\n0.963530 0.936259 0.092638 O\n0.094264 0.109083 0.660226 O\n0.905736 0.890917 0.339774 O\n0.553482 0.319539 0.242188 F\n0.446518 0.680461 0.757812 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O",
"density": 3.0867167652798373,
"density_atomic": 0.057487410391577745,
"volume": 834.9654241345387,
"volume_molar": 10.475581903898528,
"formula_full": "K6 Mo8 O32 F2",
"formula_reduced": "K3Mo4O16F",
"formula_anonymous": "AB3C4D16",
"energy": -327.62454332,
"energy_per_atom": -6.825511319166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.93254332,
"band_gap": 1.1287,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.217000Z",
"spacegroup": 2
},
{
"id": "mp-1223473",
"created_at": "2022-09-04T14:42:27.263996Z",
"structure_string": "K1 B1 H4\n1.0\n0.000000 3.369800 3.369800\n3.369800 0.000000 3.369800\n3.369800 3.369800 0.000000\nK B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 B\n0.394873 0.394873 0.815381 H\n0.394873 0.815381 0.394873 H\n0.815381 0.394873 0.394873 H\n0.394873 0.394873 0.394873 H\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"B",
"H"
],
"chemical_system": "B-H-K",
"density": 1.1703781371330957,
"density_atomic": 0.07839870280648308,
"volume": 76.531878528784,
"volume_molar": 7.681429085459317,
"formula_full": "K1 B1 H4",
"formula_reduced": "KBH4",
"formula_anonymous": "ABC4",
"energy": -24.40408657,
"energy_per_atom": -4.0673477616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.68808657,
"band_gap": 6.2165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.744000Z",
"spacegroup": 216
},
{
"id": "mp-1213027",
"created_at": "2022-09-04T14:42:26.860179Z",
"structure_string": "K8 Te8 W12 O20\n1.0\n6.919403 0.000000 0.000000\n0.000000 8.588385 0.000000\n0.000000 2.432632 18.477344\nK Te W O\n8 8 12 20\ndirect\n0.810063 0.849339 0.260077 K\n0.189937 0.150661 0.739923 K\n0.310063 0.150661 0.239923 K\n0.689937 0.849339 0.760077 K\n0.008515 0.629793 0.081270 K\n0.991485 0.370207 0.918730 K\n0.508515 0.370207 0.418730 K\n0.491485 0.629793 0.581270 K\n0.904076 0.674256 0.456479 Te\n0.095924 0.325744 0.543521 Te\n0.404076 0.325744 0.043521 Te\n0.595924 0.674256 0.956479 Te\n0.429018 0.946562 0.409374 Te\n0.570982 0.053438 0.590626 Te\n0.929018 0.053438 0.090626 Te\n0.070982 0.946562 0.909374 Te\n0.435806 0.901365 0.113047 W\n0.564194 0.098635 0.886953 W\n0.935806 0.098635 0.386953 W\n0.064194 0.901365 0.613047 W\n0.012032 0.453068 0.294404 W\n0.987968 0.546932 0.705596 W\n0.512032 0.546932 0.205596 W\n0.487968 0.453068 0.794404 W\n0.306221 0.724762 0.314798 W\n0.693779 0.275238 0.685202 W\n0.806221 0.275238 0.185202 W\n0.193779 0.724762 0.814798 W\n0.526811 0.353782 0.138021 O\n0.473189 0.646218 0.861979 O\n0.026811 0.646218 0.361979 O\n0.973189 0.353782 0.638021 O\n0.660907 0.728370 0.410914 O\n0.339093 0.271630 0.589086 O\n0.160907 0.271630 0.089086 O\n0.839093 0.728370 0.910914 O\n0.745481 0.871306 0.109022 O\n0.254519 0.128694 0.890978 O\n0.245481 0.128694 0.390978 O\n0.754519 0.871306 0.609022 O\n0.810505 0.470213 0.492694 O\n0.189495 0.529787 0.507306 O\n0.310505 0.529787 0.007306 O\n0.689495 0.470213 0.992694 O\n0.369553 0.916894 0.639404 O\n0.630447 0.083106 0.360596 O\n0.869553 0.083106 0.860596 O\n0.130447 0.916894 0.139404 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Te",
"W",
"O"
],
"chemical_system": "K-O-Te-W",
"density": 5.836840715921646,
"density_atomic": 0.04371410215023585,
"volume": 1098.0438265673272,
"volume_molar": 13.7761968421614,
"formula_full": "K8 Te8 W12 O20",
"formula_reduced": "K2Te2W3O5",
"formula_anonymous": "A2B2C3D5",
"energy": -299.57997122,
"energy_per_atom": -6.241249400416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.20797122,
"band_gap": 0.0352999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0017577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.463000Z",
"spacegroup": 14
},
{
"id": "mp-1187168",
"created_at": "2022-09-04T14:42:26.993236Z",
"structure_string": "Sr1 Eu3\n1.0\n5.747866 0.000000 0.000000\n0.000000 5.747866 0.000000\n0.000000 0.000000 5.747866\nSr Eu\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Eu"
],
"chemical_system": "Eu-Sr",
"density": 4.7526773293304,
"density_atomic": 0.021063963168415384,
"volume": 189.89778742102288,
"volume_molar": 28.58978014654893,
"formula_full": "Sr1 Eu3",
"formula_reduced": "SrEu3",
"formula_anonymous": "AB3",
"energy": -32.30646022,
"energy_per_atom": -8.076615055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.30646022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.786825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.774000Z",
"spacegroup": 221
},
{
"id": "mp-743270",
"created_at": "2022-09-04T14:42:28.915225Z",
"structure_string": "Mo30 Se38\n1.0\n5.092047 13.247646 0.000000\n-5.092047 13.247646 0.000000\n0.000000 4.658554 11.209266\nMo Se\n30 38\ndirect\n0.301177 0.803768 0.206260 Mo\n0.229218 0.819366 0.823479 Mo\n0.701263 0.583220 0.650967 Mo\n0.698823 0.196232 0.793740 Mo\n0.770782 0.180634 0.176521 Mo\n0.298737 0.416780 0.349033 Mo\n0.819366 0.229218 0.323479 Mo\n0.583220 0.701263 0.150967 Mo\n0.803768 0.301177 0.706260 Mo\n0.180634 0.770782 0.676521 Mo\n0.416780 0.298737 0.849033 Mo\n0.196232 0.698823 0.293740 Mo\n0.344420 0.596957 0.461194 Mo\n0.932446 0.262746 0.017510 Mo\n0.145370 0.875499 0.432451 Mo\n0.655580 0.403043 0.538806 Mo\n0.067554 0.737254 0.982490 Mo\n0.854630 0.124501 0.567549 Mo\n0.262746 0.932446 0.517510 Mo\n0.875499 0.145370 0.932451 Mo\n0.596957 0.344420 0.961194 Mo\n0.737254 0.067554 0.482490 Mo\n0.124501 0.854630 0.067549 Mo\n0.403043 0.655580 0.038806 Mo\n0.958539 0.322948 0.216917 Mo\n0.507662 0.492338 0.250000 Mo\n0.677052 0.041461 0.283083 Mo\n0.041461 0.677052 0.783083 Mo\n0.492338 0.507662 0.750000 Mo\n0.322948 0.958539 0.716917 Mo\n0.501983 0.159292 0.465482 Se\n0.512973 0.323445 0.193622 Se\n0.601930 0.943979 0.275374 Se\n0.498017 0.840708 0.534518 Se\n0.487027 0.676555 0.806378 Se\n0.398070 0.056021 0.724626 Se\n0.323445 0.512973 0.693622 Se\n0.943979 0.601930 0.775374 Se\n0.159292 0.501983 0.965482 Se\n0.676555 0.487027 0.306378 Se\n0.056021 0.398070 0.224626 Se\n0.840708 0.498017 0.034518 Se\n0.135430 0.149734 0.594675 Se\n0.669731 0.418030 0.050852 Se\n0.637516 0.832183 0.090292 Se\n0.864570 0.850266 0.405325 Se\n0.330269 0.581970 0.949148 Se\n0.362484 0.167817 0.909708 Se\n0.418030 0.669731 0.550852 Se\n0.832183 0.637516 0.590292 Se\n0.149734 0.135430 0.094675 Se\n0.581970 0.330269 0.449148 Se\n0.167817 0.362484 0.409708 Se\n0.850266 0.864570 0.905325 Se\n0.867611 0.971366 0.084601 Se\n0.972613 0.027387 0.750000 Se\n0.028634 0.132389 0.415399 Se\n0.132389 0.028634 0.915399 Se\n0.027387 0.972613 0.250000 Se\n0.971366 0.867611 0.584601 Se\n0.434970 0.820071 0.999913 Se\n0.565030 0.179929 0.000087 Se\n0.820071 0.434970 0.499913 Se\n0.179929 0.565030 0.500087 Se\n0.124505 0.628280 0.198018 Se\n0.875495 0.371720 0.801982 Se\n0.628280 0.124505 0.698018 Se\n0.371720 0.875495 0.301982 Se\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 6.454916504002371,
"density_atomic": 0.04496458854762693,
"volume": 1512.3011729101834,
"volume_molar": 13.393074315850328,
"formula_full": "Mo30 Se38",
"formula_reduced": "Mo15Se19",
"formula_anonymous": "A15B19",
"energy": -478.26050141,
"energy_per_atom": -7.033242667794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.32450141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.228000Z",
"spacegroup": 15
},
{
"id": "mp-772132",
"created_at": "2022-09-04T14:42:37.530148Z",
"structure_string": "Li4 Si2 B2 Sb2 O14\n1.0\n6.467689 0.000000 0.000000\n0.000000 5.203180 0.000000\n0.000000 0.533575 8.994574\nLi Si B Sb O\n4 2 2 2 14\ndirect\n0.480667 0.761667 0.823750 Li\n0.019333 0.761667 0.823750 Li\n0.519333 0.238333 0.176250 Li\n0.980667 0.238333 0.176250 Li\n0.750000 0.272903 0.569960 Si\n0.250000 0.727097 0.430040 Si\n0.250000 0.265380 0.943513 B\n0.750000 0.734620 0.056487 B\n0.250000 0.212912 0.664508 Sb\n0.750000 0.787088 0.335492 Sb\n0.750000 0.705001 0.911930 O\n0.250000 0.026676 0.871124 O\n0.250000 0.472519 0.827352 O\n0.946067 0.186684 0.675519 O\n0.553933 0.186684 0.675519 O\n0.250000 0.859765 0.591226 O\n0.750000 0.587524 0.528912 O\n0.250000 0.412476 0.471088 O\n0.750000 0.140235 0.408774 O\n0.446067 0.813316 0.324481 O\n0.053933 0.813316 0.324481 O\n0.750000 0.527481 0.172648 O\n0.750000 0.973324 0.128876 O\n0.250000 0.294999 0.088070 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Si",
"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb-Si",
"density": 3.143816090358418,
"density_atomic": 0.07928894946078263,
"volume": 302.69035172260317,
"volume_molar": 7.595182936530937,
"formula_full": "Li4 Si2 B2 Sb2 O14",
"formula_reduced": "Li2SiBSbO7",
"formula_anonymous": "ABCD2E7",
"energy": -170.07636388,
"energy_per_atom": -7.086515161666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.45836388,
"band_gap": 2.5145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.844000Z",
"spacegroup": 11
},
{
"id": "mp-759626",
"created_at": "2022-09-04T14:42:37.705009Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.798493 0.000000 0.000000\n-4.864222 8.511299 0.000000\n-0.005163 -0.046424 14.014753\nLi V P O\n10 6 16 58\ndirect\n0.674663 0.770168 0.438261 Li\n0.227295 0.914262 0.437942 Li\n0.093634 0.765511 0.944249 Li\n0.230943 0.333614 0.941787 Li\n0.908982 0.683572 0.555745 Li\n0.095830 0.324226 0.438633 Li\n0.664108 0.336296 0.889138 Li\n0.771976 0.092772 0.559989 Li\n0.325393 0.092135 0.063290 Li\n0.932776 0.970720 0.001074 Li\n0.005678 0.569022 0.750238 V\n0.999196 0.430371 0.246296 V\n0.568288 0.564788 0.245082 V\n0.434687 0.433121 0.747956 V\n0.569747 0.997314 0.752287 V\n0.434013 0.999108 0.251063 V\n0.688297 0.913815 0.158660 P\n0.680472 0.765838 0.657731 P\n0.233129 0.914232 0.657998 P\n0.335232 0.665002 0.871633 P\n0.333884 0.665232 0.370403 P\n0.088355 0.772287 0.157179 P\n0.912529 0.680605 0.339210 P\n0.229060 0.314291 0.157812 P\n0.777532 0.689323 0.842988 P\n0.087326 0.314696 0.656257 P\n0.912747 0.224617 0.840421 P\n0.671609 0.335436 0.629248 P\n0.663557 0.329095 0.127842 P\n0.769162 0.088134 0.341996 P\n0.317267 0.231722 0.342470 P\n0.316203 0.089469 0.842715 P\n0.753336 0.999734 0.433021 O\n0.669395 0.918182 0.660621 O\n0.796367 0.790172 0.925769 O\n0.655399 0.740590 0.169106 O\n0.534114 0.915396 0.168404 O\n0.479438 0.807873 0.828791 O\n0.384899 0.908334 0.679597 O\n0.231803 0.996602 0.930372 O\n0.256883 0.918231 0.164768 O\n0.485884 0.668249 0.327818 O\n0.518990 0.621788 0.676119 O\n0.328542 0.813260 0.330133 O\n0.313274 0.656631 0.976952 O\n0.341414 0.671365 0.476977 O\n0.183494 0.667596 0.826854 O\n0.382958 0.473633 0.172162 O\n0.330573 0.511881 0.831799 O\n0.085365 0.743987 0.663320 O\n0.998532 0.791941 0.249217 O\n0.999948 0.759296 0.429392 O\n0.013194 0.784796 0.067006 O\n0.093445 0.620852 0.170768 O\n0.185866 0.513291 0.332021 O\n0.921946 0.658863 0.838654 O\n0.092944 0.473829 0.681231 O\n0.251985 0.338697 0.660756 O\n0.795795 0.783940 0.744860 O\n0.754438 0.753280 0.566343 O\n0.231724 0.241565 0.426611 O\n0.744886 0.660197 0.339460 O\n0.905353 0.522473 0.321507 O\n0.087940 0.341583 0.163567 O\n0.821665 0.486523 0.674980 O\n0.902035 0.378273 0.830373 O\n0.005140 0.219711 0.923179 O\n0.998095 0.249055 0.565206 O\n0.988056 0.201454 0.743048 O\n0.916264 0.252844 0.341213 O\n0.665074 0.480829 0.173056 O\n0.626490 0.526535 0.834997 O\n0.806990 0.326481 0.169952 O\n0.659778 0.338246 0.021060 O\n0.679431 0.351415 0.523859 O\n0.673695 0.186255 0.665919 O\n0.475811 0.383251 0.322160 O\n0.528098 0.339633 0.678167 O\n0.741200 0.087085 0.837754 O\n0.790929 0.995533 0.254673 O\n0.786584 0.991615 0.074278 O\n0.619719 0.099695 0.322244 O\n0.508154 0.185563 0.163900 O\n0.481746 0.109526 0.829149 O\n0.331490 0.253358 0.843292 O\n0.231854 0.233883 0.066531 O\n0.212473 0.203997 0.245674 O\n0.340398 0.086667 0.342676 O\n0.234863 0.988278 0.566044 O\n0.210488 0.002093 0.749096 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.555313355664184,
"density_atomic": 0.07700198614399927,
"volume": 1168.801020686577,
"volume_molar": 7.8207602966735985,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -683.02299412,
"energy_per_atom": -7.5891443791111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.97699412,
"band_gap": 0.7694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.965471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.656000Z",
"spacegroup": 1
},
{
"id": "mp-1176616",
"created_at": "2022-09-04T14:42:37.758279Z",
"structure_string": "Mn3 Fe1 O8\n1.0\n5.026735 -2.947723 0.000000\n5.026735 2.947723 0.000000\n3.298164 0.000000 4.804087\nMn Fe O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.265565 0.265565 0.265565 O\n0.761828 0.761828 0.272972 O\n0.272972 0.761828 0.761828 O\n0.734435 0.734435 0.734435 O\n0.761828 0.272972 0.761828 O\n0.238172 0.238172 0.727028 O\n0.727028 0.238172 0.238172 O\n0.238172 0.727028 0.238172 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.066592419564109,
"density_atomic": 0.08428838370001206,
"volume": 142.36837240477638,
"volume_molar": 7.144686486613859,
"formula_full": "Mn3 Fe1 O8",
"formula_reduced": "Mn3FeO8",
"formula_anonymous": "AB3C8",
"energy": -95.09666863,
"energy_per_atom": -7.924722385833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.34066863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.001977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.652000Z",
"spacegroup": 166
},
{
"id": "mp-558760",
"created_at": "2022-09-04T14:42:37.759530Z",
"structure_string": "Sr4 Zr4 S12\n1.0\n3.846181 0.000000 0.000000\n0.000000 8.606244 0.000000\n0.000000 0.000000 14.067682\nSr Zr S\n4 4 12\ndirect\n0.250000 0.066864 0.179045 Sr\n0.750000 0.933136 0.820955 Sr\n0.250000 0.566864 0.320955 Sr\n0.750000 0.433136 0.679045 Sr\n0.750000 0.671797 0.057266 Zr\n0.750000 0.171797 0.442734 Zr\n0.250000 0.828203 0.557266 Zr\n0.250000 0.328203 0.942734 Zr\n0.750000 0.662701 0.486400 S\n0.250000 0.206109 0.784193 S\n0.250000 0.483538 0.106343 S\n0.250000 0.983538 0.393657 S\n0.250000 0.337299 0.513600 S\n0.750000 0.016462 0.606343 S\n0.750000 0.162701 0.013600 S\n0.250000 0.706109 0.715807 S\n0.750000 0.293891 0.284193 S\n0.750000 0.793891 0.215807 S\n0.250000 0.837299 0.986400 S\n0.750000 0.516462 0.893657 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"S"
],
"chemical_system": "S-Sr-Zr",
"density": 3.923172945819364,
"density_atomic": 0.04295009019395917,
"volume": 465.6567636920342,
"volume_molar": 14.021252883997436,
"formula_full": "Sr4 Zr4 S12",
"formula_reduced": "SrZrS3",
"formula_anonymous": "ABC3",
"energy": -132.14632103,
"energy_per_atom": -6.6073160515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.11032103,
"band_gap": 0.5511999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.639000Z",
"spacegroup": 62
},
{
"id": "mp-1206338",
"created_at": "2022-09-04T14:42:37.760290Z",
"structure_string": "Er2 O4\n1.0\n3.607727 0.000000 0.000000\n0.000000 4.157218 0.000000\n0.000000 1.818761 5.829182\nEr O\n2 4\ndirect\n0.250000 0.171088 0.185794 Er\n0.750000 0.828912 0.814206 Er\n0.250000 0.817488 0.553127 O\n0.750000 0.182512 0.446873 O\n0.250000 0.733126 0.047605 O\n0.750000 0.266874 0.952395 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"O"
],
"chemical_system": "Er-O",
"density": 7.56920631880858,
"density_atomic": 0.06862892078869558,
"volume": 87.42669899288738,
"volume_molar": 8.774931458621968,
"formula_full": "Er2 O4",
"formula_reduced": "ErO2",
"formula_anonymous": "AB2",
"energy": -48.12571532,
"energy_per_atom": -8.020952553333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.37771532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.495000Z",
"spacegroup": 11
}
]
}