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=-energy_per_atom&page=10169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10167",
"results": [
{
"id": "mp-42089",
"created_at": "2022-09-04T14:47:07.988418Z",
"structure_string": "K8 Gd4 C6 O18 F8\n1.0\n9.156095 0.000000 0.000000\n0.000000 7.003509 0.000000\n0.000000 2.011033 10.466599\nK Gd C O F\n8 4 6 18 8\ndirect\n0.999677 0.999451 0.749976 K\n0.499677 0.000549 0.250024 K\n0.311457 0.880425 0.562367 K\n0.817164 0.864128 0.063628 K\n0.378214 0.501647 0.248449 K\n0.878214 0.498353 0.751551 K\n0.317164 0.135872 0.936372 K\n0.811457 0.119575 0.437633 K\n0.493754 0.644181 0.894837 Gd\n0.003413 0.643971 0.391912 Gd\n0.993754 0.355819 0.105163 Gd\n0.503413 0.356029 0.608088 Gd\n0.142478 0.010531 0.256986 C\n0.642478 0.989469 0.743014 C\n0.177585 0.646880 0.928692 C\n0.175807 0.352027 0.562061 C\n0.675807 0.647973 0.437939 C\n0.677585 0.353120 0.071308 C\n0.000026 0.997863 0.250477 O\n0.213936 0.873175 0.328394 O\n0.500026 0.002137 0.749523 O\n0.706487 0.837140 0.808987 O\n0.245850 0.798872 0.869581 O\n0.242449 0.487354 0.481799 O\n0.035980 0.640099 0.936625 O\n0.751005 0.772539 0.358108 O\n0.033803 0.347305 0.558773 O\n0.253901 0.495526 0.981699 O\n0.753901 0.504474 0.018301 O\n0.533803 0.652695 0.441227 O\n0.535980 0.359901 0.063375 O\n0.742449 0.512646 0.518201 O\n0.206487 0.162860 0.191013 O\n0.251005 0.227461 0.641892 O\n0.713936 0.126825 0.671606 O\n0.745850 0.201128 0.130419 O\n0.500010 0.807940 0.056392 F\n0.002982 0.802986 0.556077 F\n0.107430 0.590774 0.202315 F\n0.381693 0.572169 0.712474 F\n0.607430 0.409226 0.797685 F\n0.881693 0.427831 0.287526 F\n0.000010 0.192060 0.943608 F\n0.502982 0.197014 0.443923 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Gd",
"C",
"O",
"F"
],
"chemical_system": "C-F-Gd-K-O",
"density": 3.596915774310154,
"density_atomic": 0.0655573076931535,
"volume": 671.1685020066062,
"volume_molar": 9.186070892641192,
"formula_full": "K8 Gd4 C6 O18 F8",
"formula_reduced": "K4Gd2C3O9F4",
"formula_anonymous": "A2B3C4D4E9",
"energy": -349.73150584,
"energy_per_atom": -7.948443314545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.66950584,
"band_gap": 2.4162,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.890000Z",
"spacegroup": 4
},
{
"id": "mp-20434",
"created_at": "2022-09-04T14:41:13.632017Z",
"structure_string": "Gd2 Sn2 Au2\n1.0\n2.371019 -4.106725 0.000000\n2.371019 4.106725 0.000000\n0.000000 0.000000 7.510925\nGd Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.900934 Gd\n0.000000 0.000000 0.400934 Gd\n0.666667 0.333333 0.124641 Sn\n0.333333 0.666667 0.624641 Sn\n0.333333 0.666667 0.219525 Au\n0.666667 0.333333 0.719525 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Sn",
"Au"
],
"chemical_system": "Au-Gd-Sn",
"density": 10.737884524554003,
"density_atomic": 0.04102014329448898,
"volume": 146.26960117923565,
"volume_molar": 14.680935453506985,
"formula_full": "Gd2 Sn2 Au2",
"formula_reduced": "GdSnAu",
"formula_anonymous": "ABC",
"energy": -47.69067006,
"energy_per_atom": -7.94844501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.69067006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9958313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.955000Z",
"spacegroup": 186
},
{
"id": "mp-1233932",
"created_at": "2022-09-04T14:43:19.521459Z",
"structure_string": "Ca1 Mn2 P4 O14\n1.0\n6.051371 0.354309 -0.592991\n-1.512720 5.031968 0.915151\n-2.357730 -1.771810 10.167039\nCa Mn P O\n1 2 4 14\ndirect\n0.275091 0.590025 0.543917 Ca\n0.865903 0.511629 0.181520 Mn\n0.141516 0.467356 0.825838 Mn\n0.116826 0.077921 0.326088 P\n0.717319 0.636982 0.876232 P\n0.315138 0.368776 0.135645 P\n0.888157 0.912818 0.671206 P\n0.056628 0.784055 0.348029 O\n0.887556 0.180959 0.265065 O\n0.451556 0.558141 0.788614 O\n0.157766 0.548734 0.142791 O\n0.284176 0.301055 0.990538 O\n0.653077 0.818656 0.565234 O\n0.837944 0.896714 0.816092 O\n0.236346 0.102232 0.205669 O\n0.289497 0.230977 0.447310 O\n0.743213 0.702831 0.018345 O\n0.846219 0.429300 0.862943 O\n0.574169 0.488412 0.215736 O\n0.064521 0.730290 0.688641 O\n0.022384 0.193387 0.667881 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 2.6205526358315696,
"density_atomic": 0.06656909499355372,
"volume": 315.4617018908482,
"volume_molar": 9.046451300837361,
"formula_full": "Ca1 Mn2 P4 O14",
"formula_reduced": "CaMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -166.91749789000002,
"energy_per_atom": -7.948452280476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.96349789,
"band_gap": 1.2118,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.120000Z",
"spacegroup": 1
},
{
"id": "mp-765406",
"created_at": "2022-09-04T14:47:09.264442Z",
"structure_string": "Nd2 Ni1 O4\n1.0\n-1.979946 2.032617 6.096498\n1.979946 -2.032617 6.096498\n1.979946 2.032617 -6.096498\nNd Ni O\n2 1 4\ndirect\n0.649830 0.649830 0.000000 Nd\n0.350170 0.350170 0.000000 Nd\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 O\n0.248191 0.748191 0.500000 O\n0.500000 0.000000 0.500000 O\n0.751809 0.251809 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O",
"density": 6.957071589336867,
"density_atomic": 0.07132613870493935,
"volume": 98.14073952548407,
"volume_molar": 8.44310496732801,
"formula_full": "Nd2 Ni1 O4",
"formula_reduced": "Nd2NiO4",
"formula_anonymous": "AB2C4",
"energy": -55.63933998,
"energy_per_atom": -7.9484771400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.35033998,
"band_gap": 0.6717999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.935000Z",
"spacegroup": 71
},
{
"id": "mp-1212368",
"created_at": "2022-09-04T14:39:28.747328Z",
"structure_string": "Ho4 Be4 Ge2 O14\n1.0\n7.430035 0.000000 0.000000\n0.000000 7.430035 0.000000\n0.000000 0.000000 4.805607\nHo Be Ge O\n4 4 2 14\ndirect\n0.157701 0.342299 0.506675 Ho\n0.842299 0.657701 0.506675 Ho\n0.657701 0.157701 0.493325 Ho\n0.342299 0.842299 0.493325 Ho\n0.635174 0.864826 0.950732 Be\n0.364826 0.135174 0.950732 Be\n0.135174 0.635174 0.049268 Be\n0.864826 0.364826 0.049268 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188178 O\n0.500000 0.000000 0.811822 O\n0.641777 0.858223 0.281576 O\n0.358223 0.141777 0.281576 O\n0.141777 0.641777 0.718424 O\n0.858223 0.358223 0.718424 O\n0.081549 0.828570 0.219125 O\n0.918451 0.171430 0.219125 O\n0.171430 0.081549 0.780875 O\n0.418451 0.328570 0.780875 O\n0.828570 0.918451 0.780875 O\n0.581549 0.671430 0.780875 O\n0.328570 0.581549 0.219125 O\n0.671430 0.418451 0.219125 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-Ho-O",
"density": 6.66631300750072,
"density_atomic": 0.09046514238026658,
"volume": 265.2955532763876,
"volume_molar": 6.656863186802021,
"formula_full": "Ho4 Be4 Ge2 O14",
"formula_reduced": "Ho2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.76438264,
"energy_per_atom": -7.948515943333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14638264,
"band_gap": 4.4313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.012000Z",
"spacegroup": 113
},
{
"id": "mp-1184539",
"created_at": "2022-09-04T14:41:45.683401Z",
"structure_string": "Eu2 Th6\n1.0\n3.588282 -6.215087 0.000000\n3.588282 6.215087 0.000000\n0.000000 0.000000 5.939230\nEu Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.165945 0.331890 0.250000 Th\n0.668110 0.834055 0.250000 Th\n0.165945 0.834055 0.250000 Th\n0.834055 0.668110 0.750000 Th\n0.331890 0.165945 0.750000 Th\n0.834055 0.165945 0.750000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Th"
],
"chemical_system": "Eu-Th",
"density": 10.632149243193679,
"density_atomic": 0.030199243822529014,
"volume": 264.9072952625357,
"volume_molar": 19.94136275527339,
"formula_full": "Eu2 Th6",
"formula_reduced": "EuTh3",
"formula_anonymous": "AB3",
"energy": -63.58813954,
"energy_per_atom": -7.9485174425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58813954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8781213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.091000Z",
"spacegroup": 194
},
{
"id": "mp-1180114",
"created_at": "2022-09-04T14:44:53.063143Z",
"structure_string": "Nd4 C4 O16\n1.0\n4.828096 0.000000 0.000000\n0.000000 6.520598 0.000000\n0.000000 0.000000 10.697325\nNd C O\n4 4 16\ndirect\n0.750000 0.319237 0.393697 Nd\n0.750000 0.819237 0.106303 Nd\n0.250000 0.680763 0.606303 Nd\n0.250000 0.180763 0.893697 Nd\n0.750000 0.273075 0.107062 C\n0.750000 0.773075 0.392938 C\n0.250000 0.726925 0.892938 C\n0.250000 0.226925 0.607062 C\n0.750000 0.734811 0.638026 O\n0.750000 0.234811 0.861974 O\n0.250000 0.265189 0.361974 O\n0.250000 0.765189 0.138026 O\n0.750000 0.451305 0.160870 O\n0.750000 0.951305 0.339130 O\n0.250000 0.548695 0.839130 O\n0.250000 0.048695 0.660870 O\n0.520763 0.174749 0.087655 O\n0.979237 0.674749 0.412345 O\n0.020763 0.825251 0.912345 O\n0.479237 0.325251 0.587655 O\n0.479237 0.825251 0.912345 O\n0.020763 0.325251 0.587655 O\n0.979237 0.174749 0.087655 O\n0.520763 0.674749 0.412345 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"C",
"O"
],
"chemical_system": "C-Nd-O",
"density": 4.3439726640570395,
"density_atomic": 0.07126441557514526,
"volume": 336.7739678534658,
"volume_molar": 8.450417661322025,
"formula_full": "Nd4 C4 O16",
"formula_reduced": "NdCO4",
"formula_anonymous": "ABC4",
"energy": -190.76622014,
"energy_per_atom": -7.948592505833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.77422014,
"band_gap": 0.5827,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.936000Z",
"spacegroup": 62
},
{
"id": "mp-1407587",
"created_at": "2022-09-04T14:45:13.189010Z",
"structure_string": "Mn4 O8\n1.0\n5.215462 -2.920088 0.000000\n5.215462 2.920088 0.000000\n3.580533 0.000000 4.786203\nMn O\n4 8\ndirect\n0.245583 0.245583 0.245583 Mn\n0.627602 0.116823 0.627602 Mn\n0.627602 0.627602 0.116823 Mn\n0.116823 0.627602 0.627602 Mn\n0.838195 0.372872 0.372872 O\n0.372872 0.372872 0.838195 O\n0.372872 0.838195 0.372872 O\n0.386078 0.386078 0.386078 O\n0.860871 0.860871 0.860871 O\n0.876218 0.421621 0.876218 O\n0.876218 0.876218 0.421621 O\n0.421621 0.876218 0.876218 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.9609843702619414,
"density_atomic": 0.08231356486695829,
"volume": 145.7839910031275,
"volume_molar": 7.3160976197950625,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -95.38320849,
"energy_per_atom": -7.9486007075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.21520849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9972399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.971000Z",
"spacegroup": 160
},
{
"id": "mp-1212108",
"created_at": "2022-09-04T14:45:19.715146Z",
"structure_string": "Ho4 Rh4 O12\n1.0\n5.279500 0.000000 0.000000\n0.000000 5.784026 0.000000\n0.000000 0.000000 7.656289\nHo Rh O\n4 4 12\ndirect\n0.030507 0.415997 0.250000 Ho\n0.969493 0.584003 0.750000 Ho\n0.530507 0.084003 0.750000 Ho\n0.469493 0.915997 0.250000 Ho\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.322380 0.190303 0.064757 O\n0.677620 0.809697 0.935243 O\n0.822380 0.309697 0.935243 O\n0.677620 0.809697 0.564757 O\n0.177620 0.690303 0.064757 O\n0.322380 0.190303 0.435243 O\n0.177620 0.690303 0.435243 O\n0.822380 0.309697 0.564757 O\n0.637463 0.554538 0.250000 O\n0.362537 0.445462 0.750000 O\n0.137463 0.945462 0.750000 O\n0.862537 0.054538 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Rh",
"O"
],
"chemical_system": "Ho-O-Rh",
"density": 8.972772321277484,
"density_atomic": 0.08554382131607985,
"volume": 233.79830000931415,
"volume_molar": 7.039831360523995,
"formula_full": "Ho4 Rh4 O12",
"formula_reduced": "HoRhO3",
"formula_anonymous": "ABC3",
"energy": -158.97228044,
"energy_per_atom": -7.948614021999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.72828044,
"band_gap": 0.9605999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.279000Z",
"spacegroup": 62
},
{
"id": "mp-757989",
"created_at": "2022-09-04T14:44:03.670891Z",
"structure_string": "Li4 P8 W4 O32\n1.0\n5.331930 0.000000 0.000000\n0.000000 11.059631 0.000000\n0.000000 0.000000 11.451471\nLi P W O\n4 8 4 32\ndirect\n0.756355 0.748815 0.109768 Li\n0.243645 0.248815 0.390232 Li\n0.743645 0.251185 0.609768 Li\n0.256355 0.751185 0.890232 Li\n0.254448 0.095492 0.040246 P\n0.249881 0.862231 0.160054 P\n0.750119 0.362231 0.339946 P\n0.745552 0.595492 0.459754 P\n0.245552 0.904508 0.540246 P\n0.250119 0.137769 0.660054 P\n0.749881 0.637769 0.839946 P\n0.754448 0.404508 0.959754 P\n0.249407 0.403196 0.153137 W\n0.750593 0.903196 0.346863 W\n0.250593 0.596804 0.653137 W\n0.749407 0.096804 0.846863 W\n0.023095 0.064781 0.967672 O\n0.995511 0.438628 0.024005 O\n0.227734 0.804927 0.042433 O\n0.255638 0.222780 0.088062 O\n0.245124 0.008445 0.153112 O\n0.242477 0.547541 0.214444 O\n0.979569 0.328836 0.263790 O\n0.503291 0.831281 0.220004 O\n0.496709 0.331281 0.279996 O\n0.020431 0.828836 0.236210 O\n0.757523 0.047541 0.285556 O\n0.754876 0.508445 0.346888 O\n0.744362 0.722780 0.411938 O\n0.772266 0.304927 0.457567 O\n0.004489 0.938628 0.475995 O\n0.976905 0.564781 0.532328 O\n0.476905 0.935219 0.467672 O\n0.504489 0.561372 0.524005 O\n0.272266 0.195073 0.542433 O\n0.244362 0.777220 0.588062 O\n0.254876 0.991555 0.653112 O\n0.257523 0.452459 0.714444 O\n0.520431 0.671164 0.763790 O\n0.996709 0.168719 0.720004 O\n0.003291 0.668719 0.779996 O\n0.479569 0.171164 0.736210 O\n0.742477 0.952459 0.785556 O\n0.745124 0.491555 0.846888 O\n0.755638 0.277220 0.911938 O\n0.727734 0.695073 0.957567 O\n0.495511 0.061372 0.975995 O\n0.523095 0.435219 0.032328 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.7448348924776074,
"density_atomic": 0.07108122167848856,
"volume": 675.2838354004589,
"volume_molar": 8.47219647861299,
"formula_full": "Li4 P8 W4 O32",
"formula_reduced": "LiP2WO8",
"formula_anonymous": "ABC2D8",
"energy": -381.5358338,
"energy_per_atom": -7.9486632041666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.7998338,
"band_gap": 3.443,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9950234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.992000Z",
"spacegroup": 19
},
{
"id": "mp-752632",
"created_at": "2022-09-04T14:44:28.034292Z",
"structure_string": "Li1 Mn2 C4 O12\n1.0\n-5.213853 0.000000 0.000000\n2.514788 6.200162 0.000000\n-0.019950 -0.238449 -7.579939\nLi Mn C O\n1 2 4 12\ndirect\n0.216188 0.831477 0.442468 Li\n0.004538 0.003324 0.002732 Mn\n0.505509 0.483508 0.498632 Mn\n0.248544 0.115065 0.737465 C\n0.236990 0.368817 0.232185 C\n0.774036 0.644593 0.761040 C\n0.735497 0.879940 0.263385 C\n0.989132 0.093498 0.761268 O\n0.364012 0.081776 0.879456 O\n0.364601 0.154871 0.588535 O\n0.092321 0.294900 0.091153 O\n0.140183 0.443115 0.365817 O\n0.488533 0.375682 0.251449 O\n0.506751 0.583616 0.747651 O\n0.898043 0.622336 0.616450 O\n0.904135 0.711886 0.908023 O\n0.592633 0.819989 0.400486 O\n0.640566 0.925734 0.118310 O\n0.998917 0.902880 0.252505 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.418302039845711,
"density_atomic": 0.07754004894691893,
"volume": 245.03466606020203,
"volume_molar": 7.7664907899691125,
"formula_full": "Li1 Mn2 C4 O12",
"formula_reduced": "LiMn2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -151.0265381,
"energy_per_atom": -7.948765163157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.4465381,
"band_gap": 0.9916,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.002528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.228000Z",
"spacegroup": 1
},
{
"id": "mp-1040460",
"created_at": "2022-09-04T14:41:57.252648Z",
"structure_string": "Na4 Cr8 P8 O36\n1.0\n6.401717 0.000000 0.000000\n0.000000 7.676855 0.000000\n0.000000 0.000000 13.986798\nNa Cr P O\n4 8 8 36\ndirect\n0.750000 0.854655 0.778575 Na\n0.750000 0.645345 0.278575 Na\n0.250001 0.354654 0.721425 Na\n0.250001 0.145345 0.221425 Na\n0.750000 0.346885 0.882309 Cr\n0.250001 0.653115 0.117691 Cr\n0.250001 0.846885 0.617691 Cr\n0.750000 0.153115 0.382309 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250001 0.348575 0.939971 P\n0.750000 0.651425 0.060030 P\n0.750000 0.848575 0.560029 P\n0.250001 0.151426 0.439971 P\n0.750000 0.399040 0.694649 P\n0.750000 0.100960 0.194649 P\n0.250001 0.899040 0.805351 P\n0.250001 0.600959 0.305351 P\n0.051715 0.588516 0.368080 O\n0.551714 0.411483 0.631920 O\n0.948285 0.088516 0.131920 O\n0.448285 0.911484 0.868080 O\n0.948285 0.411483 0.631920 O\n0.448285 0.588516 0.368080 O\n0.051715 0.911484 0.868080 O\n0.551714 0.088516 0.131920 O\n0.250001 0.335230 0.491732 O\n0.750000 0.664771 0.508268 O\n0.750000 0.835229 0.008267 O\n0.250001 0.164771 0.991732 O\n0.750000 0.144639 0.952206 O\n0.250001 0.855361 0.047793 O\n0.250001 0.644639 0.547793 O\n0.750000 0.355362 0.452207 O\n0.750000 0.227553 0.755664 O\n0.250001 0.772447 0.244337 O\n0.250001 0.727553 0.744336 O\n0.750000 0.272448 0.255663 O\n0.441073 0.144007 0.374345 O\n0.941073 0.855993 0.625655 O\n0.558927 0.644006 0.125655 O\n0.058927 0.355993 0.874345 O\n0.558927 0.855993 0.625655 O\n0.058927 0.144007 0.374345 O\n0.441073 0.355993 0.874345 O\n0.941073 0.644006 0.125655 O\n0.750000 0.512178 0.982385 O\n0.250001 0.034826 0.722312 O\n0.250001 0.465173 0.222312 O\n0.750000 0.534826 0.777688 O\n0.750000 0.987822 0.482385 O\n0.250001 0.012179 0.517615 O\n0.250001 0.487820 0.017614 O\n0.750000 0.965174 0.277688 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Na-O-P",
"density": 3.217038085941926,
"density_atomic": 0.08146853656492335,
"volume": 687.3819312486712,
"volume_molar": 7.39198347475025,
"formula_full": "Na4 Cr8 P8 O36",
"formula_reduced": "NaCr2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -445.13347022,
"energy_per_atom": -7.948811968214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.40947022,
"band_gap": 0.7364000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0007089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.612000Z",
"spacegroup": 62
}
]
}