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=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=106",
"results": [
{
"id": "mp-765195",
"created_at": "2022-09-04T14:46:57.345336Z",
"structure_string": "W2 O4 F2\n1.0\n2.752379 4.978989 0.000000\n-2.752379 4.978989 0.000000\n0.000000 3.034870 4.594890\nW O F\n2 4 2\ndirect\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.256828 0.229089 0.262472 O\n0.770911 0.743172 0.237528 O\n0.229089 0.256828 0.762472 O\n0.743172 0.770911 0.737528 O\n0.268853 0.731147 0.750000 F\n0.731147 0.268853 0.250000 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 6.192863042726371,
"density_atomic": 0.06352365375740979,
"volume": 125.93734029454865,
"volume_molar": 9.480154877422398,
"formula_full": "W2 O4 F2",
"formula_reduced": "WO2F",
"formula_anonymous": "ABC2",
"energy": -68.05585343999999,
"energy_per_atom": -8.506981679999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.50785344,
"band_gap": 1.6444,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.145000Z",
"spacegroup": 15
},
{
"id": "mp-1213866",
"created_at": "2022-09-04T14:46:57.347416Z",
"structure_string": "Ce16 Cd4 Pd4\n1.0\n0.000000 6.970339 6.970339\n6.970339 0.000000 6.970339\n6.970339 6.970339 0.000000\nCe Cd Pd\n16 4 4\ndirect\n0.354330 0.354330 0.354330 Ce\n0.354330 0.354330 0.937011 Ce\n0.354330 0.937011 0.354330 Ce\n0.937011 0.354330 0.354330 Ce\n0.803427 0.196573 0.196573 Ce\n0.196573 0.803427 0.803427 Ce\n0.196573 0.803427 0.196573 Ce\n0.803427 0.196573 0.803427 Ce\n0.196573 0.196573 0.803427 Ce\n0.803427 0.803427 0.196573 Ce\n0.935285 0.564715 0.564715 Ce\n0.564715 0.935285 0.935285 Ce\n0.564715 0.935285 0.564715 Ce\n0.935285 0.564715 0.935285 Ce\n0.564715 0.564715 0.935285 Ce\n0.935285 0.935285 0.564715 Ce\n0.579676 0.579676 0.579676 Cd\n0.579676 0.579676 0.260972 Cd\n0.579676 0.260972 0.579676 Cd\n0.260972 0.579676 0.579676 Cd\n0.143328 0.143328 0.143328 Pd\n0.143328 0.143328 0.570015 Pd\n0.143328 0.570015 0.143328 Pd\n0.570015 0.143328 0.143328 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Pd"
],
"chemical_system": "Cd-Ce-Pd",
"density": 7.642215531138859,
"density_atomic": 0.035433948116706075,
"volume": 677.3165643566741,
"volume_molar": 16.995398706814544,
"formula_full": "Ce16 Cd4 Pd4",
"formula_reduced": "Ce4CdPd",
"formula_anonymous": "ABC4",
"energy": -124.52318116,
"energy_per_atom": -5.188465881666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.52318116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0335744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.172000Z",
"spacegroup": 216
},
{
"id": "mp-1214208",
"created_at": "2022-09-04T14:46:57.357297Z",
"structure_string": "Ca12 Y8 Si12 O48\n1.0\n-6.345332 6.345332 6.345332\n6.345332 -6.345332 6.345332\n6.345332 6.345332 -6.345332\nCa Y Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.250000 0.625000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.750000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.487967 0.377270 0.282523 O\n0.512033 0.622730 0.717477 O\n0.594747 0.205444 0.217477 O\n0.905253 0.122730 0.610697 O\n0.282523 0.487967 0.377270 O\n0.294556 0.905253 0.282523 O\n0.405253 0.794556 0.782523 O\n0.094747 0.877270 0.389303 O\n0.717477 0.512033 0.622730 O\n0.705444 0.094747 0.717477 O\n0.012033 0.294556 0.889303 O\n0.217477 0.594747 0.205444 O\n0.122730 0.012033 0.217477 O\n0.987967 0.705444 0.110697 O\n0.782523 0.405253 0.794556 O\n0.877270 0.987967 0.782523 O\n0.610697 0.905253 0.122730 O\n0.205444 0.487967 0.610697 O\n0.389303 0.094747 0.877270 O\n0.794556 0.512033 0.389303 O\n0.889303 0.012033 0.294556 O\n0.377270 0.594747 0.889303 O\n0.110697 0.987967 0.705444 O\n0.622730 0.405253 0.110697 O\n0.377270 0.282523 0.487967 O\n0.594747 0.889303 0.377270 O\n0.622730 0.717477 0.512033 O\n0.405253 0.110697 0.622730 O\n0.122730 0.610697 0.905253 O\n0.012033 0.217477 0.122730 O\n0.877270 0.389303 0.094747 O\n0.987967 0.782523 0.877270 O\n0.294556 0.889303 0.012033 O\n0.905253 0.282523 0.294556 O\n0.705444 0.110697 0.987967 O\n0.094747 0.717477 0.705444 O\n0.205444 0.217477 0.594747 O\n0.487967 0.610697 0.205444 O\n0.794556 0.782523 0.405253 O\n0.512033 0.389303 0.794556 O\n0.282523 0.294556 0.905253 O\n0.717477 0.705444 0.094747 O\n0.217477 0.122730 0.012033 O\n0.782523 0.877270 0.987967 O\n0.889303 0.377270 0.594747 O\n0.110697 0.622730 0.405253 O\n0.610697 0.205444 0.487967 O\n0.389303 0.794556 0.512033 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.732682771302395,
"density_atomic": 0.07828290710863957,
"volume": 1021.9344548482018,
"volume_molar": 7.69279141823717,
"formula_full": "Ca12 Y8 Si12 O48",
"formula_reduced": "Ca3Y2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -664.0086341899998,
"energy_per_atom": -8.300107927374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.03263419,
"band_gap": 3.8001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0327694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.582000Z",
"spacegroup": 230
},
{
"id": "mp-861868",
"created_at": "2022-09-04T14:46:57.359987Z",
"structure_string": "K2 Na2 La2 Ta2 O10\n1.0\n5.849138 0.000000 0.000000\n0.000000 5.849138 0.000000\n0.000000 0.000000 8.360251\nK Na La Ta O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.241067 Na\n0.000000 0.500000 0.758933 Na\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.253997 Ta\n0.500000 0.000000 0.746003 Ta\n0.000000 0.500000 0.031928 O\n0.771572 0.271572 0.324694 O\n0.228428 0.271572 0.324694 O\n0.771572 0.728428 0.324694 O\n0.228428 0.728428 0.324694 O\n0.271572 0.771572 0.675306 O\n0.728428 0.771572 0.675306 O\n0.271572 0.228428 0.675306 O\n0.728428 0.228428 0.675306 O\n0.500000 0.000000 0.968072 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Na",
"La",
"Ta",
"O"
],
"chemical_system": "K-La-Na-O-Ta",
"density": 5.363646222697965,
"density_atomic": 0.06293169843134827,
"volume": 286.02437958409894,
"volume_molar": 9.569328192483967,
"formula_full": "K2 Na2 La2 Ta2 O10",
"formula_reduced": "KNaLaTaO5",
"formula_anonymous": "ABCDE5",
"energy": -144.66411198999998,
"energy_per_atom": -8.036895110555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.79411199,
"band_gap": 3.7151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.497000Z",
"spacegroup": 129
},
{
"id": "mp-1227800",
"created_at": "2022-09-04T14:46:57.379628Z",
"structure_string": "Ca6 Si4 Ge2 O18\n1.0\n0.059020 0.037564 -7.202718\n1.699532 -7.295933 0.064541\n-8.062034 0.027828 0.701185\nCa Si Ge O\n6 4 2 18\ndirect\n0.761545 0.420425 0.200936 Ca\n0.238455 0.579575 0.799064 Ca\n0.762985 0.930791 0.207244 Ca\n0.237015 0.069209 0.792756 Ca\n0.471114 0.246467 0.496323 Ca\n0.528886 0.753533 0.503677 Ca\n0.268927 0.952589 0.185558 Si\n0.731073 0.047411 0.814442 Si\n0.053511 0.725454 0.397615 Si\n0.946489 0.274546 0.602385 Si\n0.271102 0.389871 0.183576 Ge\n0.728898 0.610129 0.816424 Ge\n0.800419 0.230865 0.431472 O\n0.199581 0.769135 0.568528 O\n0.080371 0.514644 0.275563 O\n0.919629 0.485356 0.724437 O\n0.737895 0.129558 0.018523 O\n0.262105 0.870442 0.981477 O\n0.464710 0.936108 0.300142 O\n0.535290 0.063892 0.699858 O\n0.828348 0.729425 0.400998 O\n0.171652 0.270575 0.599002 O\n0.093812 0.866760 0.268921 O\n0.906188 0.133240 0.731079 O\n0.731372 0.631506 0.032612 O\n0.268628 0.368494 0.967388 O\n0.221126 0.172819 0.229219 O\n0.778874 0.827181 0.770781 O\n0.477834 0.465807 0.312825 O\n0.522166 0.534193 0.687175 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Si",
"density": 3.0861630913808433,
"density_atomic": 0.07092914512062475,
"volume": 422.9573040670501,
"volume_molar": 8.490361401872988,
"formula_full": "Ca6 Si4 Ge2 O18",
"formula_reduced": "Ca3Si2GeO9",
"formula_anonymous": "AB2C3D9",
"energy": -228.27416863,
"energy_per_atom": -7.609138954333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.90816863,
"band_gap": 4.363,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.401000Z",
"spacegroup": 2
},
{
"id": "mp-1234737",
"created_at": "2022-09-04T14:46:57.368908Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.778332 0.016601 1.401496\n-0.092850 7.830074 1.475113\n0.070444 0.166355 10.393276\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.005176 0.508060 0.052283 Ba\n0.488063 0.986461 0.541140 Ba\n0.826609 0.389074 0.755767 Mg\n0.992868 0.991275 0.487667 Mo\n0.023526 0.013029 0.002419 Mo\n0.466102 0.546932 0.248337 Mo\n0.466594 0.451370 0.769218 Mo\n0.819196 0.717621 0.315304 P\n0.272733 0.193814 0.194727 P\n0.164374 0.262083 0.663098 P\n0.775373 0.802290 0.806595 P\n0.725220 0.358004 0.461862 P\n0.638928 0.262625 0.057973 P\n0.246495 0.637165 0.532480 P\n0.387464 0.760990 0.946303 P\n0.959636 0.748600 0.192629 O\n0.212955 0.056442 0.319218 O\n0.017907 0.238611 0.785228 O\n0.803791 0.924308 0.668821 O\n0.634811 0.727081 0.289969 O\n0.270495 0.378209 0.219447 O\n0.344767 0.233461 0.692163 O\n0.817804 0.614079 0.801019 O\n0.832868 0.822593 0.421535 O\n0.175904 0.192296 0.080196 O\n0.141923 0.159478 0.558678 O\n0.857146 0.853291 0.913926 O\n0.851227 0.511271 0.377144 O\n0.476419 0.149293 0.146651 O\n0.415889 0.741950 0.088650 O\n0.277532 0.644966 0.384001 O\n0.621407 0.292820 0.908269 O\n0.703534 0.370442 0.610679 O\n0.333064 0.588165 0.916666 O\n0.408491 0.629656 0.596245 O\n0.643899 0.434129 0.105236 O\n0.129933 0.466820 0.604413 O\n0.258960 0.897508 0.907427 O\n0.145456 0.791571 0.570597 O\n0.802775 0.167421 0.079516 O\n0.812264 0.191048 0.435491 O\n0.564702 0.819994 0.840018 O\n0.552391 0.365374 0.413495 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mg-Mo-O-P",
"density": 3.6315762998619374,
"density_atomic": 0.06821976012249485,
"volume": 630.3159073381312,
"volume_molar": 8.827560737807774,
"formula_full": "Ba2 Mg1 Mo4 P8 O28",
"formula_reduced": "Ba2MgMo4(P2O7)4",
"formula_anonymous": "AB2C4D8E28",
"energy": -343.0239552,
"energy_per_atom": -7.97730128372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.9799552,
"band_gap": 2.1636999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.426000Z",
"spacegroup": 1
},
{
"id": "mp-29397",
"created_at": "2022-09-04T14:46:57.371141Z",
"structure_string": "Si8 Te8 Pt8\n1.0\n6.223080 0.000000 0.000000\n0.000000 6.321168 0.000000\n0.000000 0.000000 12.632116\nSi Te Pt\n8 8 8\ndirect\n0.871054 0.333399 0.439066 Si\n0.371054 0.166601 0.560934 Si\n0.628946 0.666601 0.939066 Si\n0.371054 0.333399 0.060934 Si\n0.871054 0.166601 0.939066 Si\n0.628946 0.833399 0.439066 Si\n0.128946 0.666601 0.560934 Si\n0.128946 0.833399 0.060934 Si\n0.616977 0.083675 0.174655 Te\n0.883023 0.916325 0.674655 Te\n0.383023 0.583675 0.325345 Te\n0.883023 0.583675 0.174655 Te\n0.616977 0.416325 0.674655 Te\n0.116977 0.083675 0.325345 Te\n0.116977 0.416325 0.825345 Te\n0.383023 0.916325 0.825345 Te\n0.525472 0.312906 0.886363 Pt\n0.025472 0.187094 0.113637 Pt\n0.474528 0.812906 0.613637 Pt\n0.974528 0.687094 0.386363 Pt\n0.474528 0.687094 0.113637 Pt\n0.974528 0.812906 0.886363 Pt\n0.525472 0.187094 0.386363 Pt\n0.025472 0.312906 0.613637 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Si",
"Te",
"Pt"
],
"chemical_system": "Pt-Si-Te",
"density": 9.377392325119255,
"density_atomic": 0.04829836393682519,
"volume": 496.9112417843444,
"volume_molar": 12.468622680215482,
"formula_full": "Si8 Te8 Pt8",
"formula_reduced": "SiTePt",
"formula_anonymous": "ABC",
"energy": -133.43515473,
"energy_per_atom": -5.559798113749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.05915473,
"band_gap": 0.3342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.350000Z",
"spacegroup": 61
},
{
"id": "mp-849461",
"created_at": "2022-09-04T14:46:57.375347Z",
"structure_string": "Na12 Mn4 O12\n1.0\n6.000462 -0.000035 0.059019\n-0.000073 12.476963 -0.000037\n-2.593239 0.000000 5.310079\nNa Mn O\n12 4 12\ndirect\n0.139197 0.221364 0.700782 Na\n0.245985 0.483652 0.779458 Na\n0.254016 0.983650 0.720540 Na\n0.360808 0.721365 0.799222 Na\n0.289328 0.599468 0.351349 Na\n0.210672 0.099464 0.148656 Na\n0.789331 0.900539 0.851346 Na\n0.710669 0.400537 0.648650 Na\n0.639195 0.278644 0.200780 Na\n0.745984 0.016356 0.279459 Na\n0.754020 0.516355 0.220541 Na\n0.860808 0.778644 0.299218 Na\n0.172022 0.340703 0.262599 Mn\n0.327973 0.840713 0.237398 Mn\n0.672017 0.159261 0.762604 Mn\n0.827976 0.659268 0.737401 Mn\n0.994815 0.369420 0.452092 O\n0.114170 0.934090 0.306404 O\n0.068745 0.731550 0.024096 O\n0.494803 0.130586 0.952108 O\n0.431261 0.231546 0.475908 O\n0.614152 0.565910 0.806408 O\n0.385827 0.434087 0.193599 O\n0.568748 0.768458 0.524099 O\n0.505188 0.869422 0.047903 O\n0.931247 0.268452 0.975890 O\n0.885845 0.065912 0.693593 O\n0.005197 0.630585 0.547898 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.8584022110825926,
"density_atomic": 0.07009424727578978,
"volume": 399.46216826942185,
"volume_molar": 8.591490734333085,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -160.49668107,
"energy_per_atom": -5.732024323928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.58068107,
"band_gap": 0.2366999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9951572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.614000Z",
"spacegroup": 14
},
{
"id": "mp-1037086",
"created_at": "2022-09-04T14:46:57.376551Z",
"structure_string": "Li1 Mg30 Co1 O32\n1.0\n8.506212 0.000000 0.000000\n0.000000 8.506212 0.000000\n0.000000 0.000000 8.487240\nLi Mg Co O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248647 0.000000 0.253236 Mg\n0.248647 0.000000 0.746764 Mg\n0.751353 0.000000 0.253236 Mg\n0.751353 0.000000 0.746764 Mg\n0.249780 0.500000 0.251108 Mg\n0.249780 0.500000 0.748892 Mg\n0.750220 0.500000 0.251108 Mg\n0.750220 0.500000 0.748892 Mg\n0.000000 0.248647 0.253236 Mg\n0.000000 0.248647 0.746764 Mg\n0.500000 0.249780 0.251108 Mg\n0.500000 0.249780 0.748892 Mg\n0.000000 0.751353 0.253236 Mg\n0.000000 0.751353 0.746764 Mg\n0.500000 0.750220 0.251108 Mg\n0.500000 0.750220 0.748892 Mg\n0.250276 0.250276 0.000000 Mg\n0.247259 0.247259 0.500000 Mg\n0.749724 0.250276 0.000000 Mg\n0.752741 0.247259 0.500000 Mg\n0.250276 0.749724 0.000000 Mg\n0.247259 0.752741 0.500000 Mg\n0.749724 0.749724 0.000000 Mg\n0.752741 0.752741 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.244550 0.000000 O\n0.000000 0.253829 0.500000 O\n0.500000 0.248691 0.000000 O\n0.500000 0.250605 0.500000 O\n0.000000 0.755450 0.000000 O\n0.000000 0.746171 0.500000 O\n0.500000 0.751309 0.000000 O\n0.500000 0.749395 0.500000 O\n0.249509 0.249509 0.248941 O\n0.249509 0.249509 0.751059 O\n0.750491 0.249509 0.248941 O\n0.750491 0.249509 0.751059 O\n0.249509 0.750491 0.248941 O\n0.249509 0.750491 0.751059 O\n0.750491 0.750491 0.248941 O\n0.750491 0.750491 0.751059 O\n0.000000 0.000000 0.230729 O\n0.000000 0.000000 0.769271 O\n0.500000 0.000000 0.247086 O\n0.500000 0.000000 0.752914 O\n0.000000 0.500000 0.247086 O\n0.000000 0.500000 0.752914 O\n0.500000 0.500000 0.248765 O\n0.500000 0.500000 0.751235 O\n0.244550 0.000000 0.000000 O\n0.253829 0.000000 0.500000 O\n0.755450 0.000000 0.000000 O\n0.746171 0.000000 0.500000 O\n0.248691 0.500000 0.000000 O\n0.250605 0.500000 0.500000 O\n0.751309 0.500000 0.000000 O\n0.749395 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Li-Mg-O",
"density": 3.534170168588049,
"density_atomic": 0.10421760437668816,
"volume": 614.099704006589,
"volume_molar": 5.778429465940649,
"formula_full": "Li1 Mg30 Co1 O32",
"formula_reduced": "LiMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -404.98615037,
"energy_per_atom": -6.32790859953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.36415037,
"band_gap": 2.1806999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.169000Z",
"spacegroup": 123
},
{
"id": "mp-504281",
"created_at": "2022-09-04T14:46:57.378636Z",
"structure_string": "Ni6 P6 O24\n1.0\n5.068822 -7.028278 0.000000\n5.068822 7.028278 0.000000\n-4.676380 0.000000 7.295280\nNi P O\n6 6 24\ndirect\n0.447099 0.046336 0.252807 Ni\n0.770500 0.533794 0.944283 Ni\n0.046336 0.252807 0.447098 Ni\n0.944283 0.770500 0.533794 Ni\n0.252807 0.447099 0.046336 Ni\n0.533794 0.944283 0.770500 Ni\n0.286230 0.080676 0.888138 P\n0.795794 0.391082 0.562795 P\n0.888138 0.286230 0.080676 P\n0.391082 0.562795 0.795794 P\n0.562795 0.795794 0.391082 P\n0.080676 0.888138 0.286230 P\n0.752478 0.078675 0.987578 O\n0.006552 0.325218 0.983659 O\n0.394366 0.067776 0.774651 O\n0.283421 0.012180 0.347706 O\n0.907406 0.280843 0.568123 O\n0.730931 0.399443 0.709560 O\n0.623903 0.289610 0.372105 O\n0.289610 0.372105 0.623903 O\n0.918705 0.584317 0.598975 O\n0.774651 0.394366 0.067776 O\n0.584317 0.598975 0.918705 O\n0.347706 0.283421 0.012180 O\n0.280843 0.568123 0.907406 O\n0.012180 0.347706 0.283421 O\n0.399443 0.709560 0.730931 O\n0.709560 0.730931 0.399443 O\n0.987578 0.752478 0.078675 O\n0.372105 0.623903 0.289610 O\n0.598975 0.918705 0.584317 O\n0.325218 0.983659 0.006552 O\n0.983659 0.006552 0.325218 O\n0.067776 0.774651 0.394366 O\n0.568123 0.907406 0.280843 O\n0.078675 0.987578 0.752478 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.9454164136455625,
"density_atomic": 0.06925873706523973,
"volume": 519.7900153173316,
"volume_molar": 8.69513510523202,
"formula_full": "Ni6 P6 O24",
"formula_reduced": "NiPO4",
"formula_anonymous": "ABC4",
"energy": -253.73862074,
"energy_per_atom": -7.048295020555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.00462074,
"band_gap": 0.3979,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.500000Z",
"spacegroup": 146
},
{
"id": "mp-1035344",
"created_at": "2022-09-04T14:46:57.411618Z",
"structure_string": "Li1 Mg14 B1 O15\n1.0\n8.601828 0.000000 0.000000\n0.000000 8.354136 0.000000\n0.000000 0.000000 4.278943\nLi Mg B O\n1 14 1 15\ndirect\n0.991169 -0.000000 -0.000000 Li\n0.502477 -0.000000 -0.000000 Mg\n0.501974 0.500000 -0.000000 Mg\n0.000184 0.259401 0.500000 Mg\n0.000184 0.740599 0.500000 Mg\n0.500851 0.249024 0.500000 Mg\n0.500851 0.750976 0.500000 Mg\n0.240122 -0.000000 0.500000 Mg\n0.241261 0.500000 0.500000 Mg\n0.758347 -0.000000 0.500000 Mg\n0.753493 0.500000 0.500000 Mg\n0.249570 0.262691 0.000000 Mg\n0.249570 0.737309 -0.000000 Mg\n0.750395 0.244182 0.000000 Mg\n0.750395 0.755818 -0.000000 Mg\n0.944136 0.500000 -0.000000 B\n0.274854 0.500000 -0.000000 O\n0.755199 -0.000000 -0.000000 O\n0.770013 0.500000 -0.000000 O\n0.246871 0.253015 0.500000 O\n0.246871 0.746985 0.500000 O\n0.754225 0.249804 0.500000 O\n0.754225 0.750196 0.500000 O\n0.999539 -0.000000 0.500000 O\n0.990254 0.500000 0.500000 O\n0.502693 -0.000000 0.500000 O\n0.513924 0.500000 0.500000 O\n0.994442 0.329427 0.000000 O\n0.994442 0.670573 -0.000000 O\n0.508735 0.250967 -0.000000 O\n0.508735 0.749033 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.229467556815624,
"density_atomic": 0.10081679739825974,
"volume": 307.4884424025069,
"volume_molar": 5.973350587809836,
"formula_full": "Li1 Mg14 B1 O15",
"formula_reduced": "LiMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -191.13380249,
"energy_per_atom": -6.165606531935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.82880249,
"band_gap": 3.8657,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.464000Z",
"spacegroup": 25
},
{
"id": "mp-1227873",
"created_at": "2022-09-04T14:46:41.621069Z",
"structure_string": "Ca10 Si3 S3 O24 F2\n1.0\n4.774301 -8.269332 0.000000\n4.774301 8.269332 0.000000\n0.000000 0.000000 6.988272\nCa Si S O F\n10 3 3 24 2\ndirect\n0.750234 0.991748 0.000000 Ca\n0.241514 0.249766 0.000000 Ca\n0.008252 0.758486 0.000000 Ca\n0.236649 0.987559 0.500000 Ca\n0.750910 0.763351 0.500000 Ca\n0.012441 0.249090 0.500000 Ca\n0.666667 0.333333 0.223344 Ca\n0.333333 0.666667 0.774053 Ca\n0.333333 0.666667 0.225947 Ca\n0.666667 0.333333 0.776656 Ca\n0.609513 0.635669 0.000000 Si\n0.026156 0.390487 0.000000 Si\n0.364331 0.973844 0.000000 Si\n0.405700 0.373428 0.500000 S\n0.967728 0.594300 0.500000 S\n0.626572 0.032272 0.500000 S\n0.664562 0.752583 0.191896 O\n0.088021 0.335438 0.191896 O\n0.247417 0.911979 0.191896 O\n0.348244 0.266291 0.670606 O\n0.918047 0.651756 0.670606 O\n0.733709 0.081953 0.670606 O\n0.348244 0.266291 0.329394 O\n0.918047 0.651756 0.329394 O\n0.733709 0.081953 0.329394 O\n0.664562 0.752583 0.808104 O\n0.088021 0.335438 0.808104 O\n0.247417 0.911979 0.808104 O\n0.409947 0.530818 0.000000 O\n0.120871 0.590053 0.000000 O\n0.469182 0.879129 0.000000 O\n0.587062 0.463381 0.500000 O\n0.876318 0.412938 0.500000 O\n0.536619 0.123682 0.500000 O\n0.695165 0.523129 0.000000 O\n0.827964 0.304835 0.000000 O\n0.476871 0.172036 0.000000 O\n0.344915 0.489866 0.500000 O\n0.144951 0.655085 0.500000 O\n0.510134 0.855049 0.500000 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ca",
"Si",
"S",
"O",
"F"
],
"chemical_system": "Ca-F-O-S-Si",
"density": 3.0189965766047493,
"density_atomic": 0.07611482791456077,
"volume": 551.7978710685018,
"volume_molar": 7.9119153586734505,
"formula_full": "Ca10 Si3 S3 O24 F2",
"formula_reduced": "Ca10Si3S3(O12F)2",
"formula_anonymous": "A2B3C3D10E24",
"energy": -304.1902457,
"energy_per_atom": -7.242624897619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.7782457,
"band_gap": 4.4598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.191000Z",
"spacegroup": 174
}
]
}