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=12102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12100",
"results": [
{
"id": "mp-1225658",
"created_at": "2022-09-04T14:40:11.062294Z",
"structure_string": "Er2 Mn1 Ga3\n1.0\n2.183099 5.221654 0.000000\n-2.183099 5.221654 0.000000\n0.000000 4.731153 5.251866\nEr Mn Ga\n2 1 3\ndirect\n0.457913 0.457913 0.791337 Er\n0.545014 0.545014 0.202590 Er\n0.833618 0.833618 0.616430 Mn\n0.157272 0.157272 0.389886 Ga\n0.167392 0.167392 0.786673 Ga\n0.838791 0.838791 0.213083 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Ga"
],
"chemical_system": "Er-Ga-Mn",
"density": 8.301925392495228,
"density_atomic": 0.05011019541613249,
"volume": 119.73611258495228,
"volume_molar": 12.017795400696501,
"formula_full": "Er2 Mn1 Ga3",
"formula_reduced": "Er2MnGa3",
"formula_anonymous": "AB2C3",
"energy": -30.220382880000003,
"energy_per_atom": -5.03673048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.220382880000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0980448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.534000Z",
"spacegroup": 8
},
{
"id": "mp-1177572",
"created_at": "2022-09-04T14:40:11.067008Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.920528 0.054619 0.015945\n3.879819 -7.473713 -0.052337\n3.912602 2.026371 -14.099646\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.148055 0.254259 0.331323 Li\n0.147195 0.798296 0.135526 Li\n0.151180 0.294845 0.632650 Li\n0.149371 0.727033 0.462745 Li\n0.147022 0.224582 0.961812 Li\n0.150046 0.756588 0.833509 Li\n0.847060 0.248903 0.169109 Li\n0.855149 0.774747 0.038776 Li\n0.850690 0.277046 0.537682 Li\n0.852151 0.698070 0.364340 Li\n0.852909 0.201853 0.867766 Li\n0.851713 0.741502 0.665236 Li\n0.560128 0.218358 0.077932 Mn\n0.437187 0.283445 0.424062 Mn\n0.560516 0.719778 0.574399 Mn\n0.956455 0.520647 0.174281 Mn\n0.043181 0.977797 0.325172 V\n0.050462 0.476033 0.825543 V\n0.442842 0.779444 0.925149 V\n0.952355 0.023955 0.673823 V\n0.250951 0.083177 0.123098 P\n0.249983 0.023866 0.479751 P\n0.249243 0.523160 0.274763 P\n0.252218 0.020509 0.770225 P\n0.248612 0.588386 0.627696 P\n0.255898 0.519637 0.980378 P\n0.748687 0.479151 0.017720 P\n0.747684 0.412184 0.375230 P\n0.748204 0.978880 0.228534 P\n0.750664 0.477339 0.731269 P\n0.744693 0.980316 0.518849 P\n0.755711 0.912386 0.871812 P\n0.098519 0.251499 0.101023 O\n0.196783 0.064073 0.229703 O\n0.102415 0.625519 0.071542 O\n0.097320 0.118329 0.576828 O\n0.094738 0.480493 0.276723 O\n0.424732 0.091099 0.096218 O\n0.265450 0.184525 0.432493 O\n0.189267 0.724286 0.258136 O\n0.193280 0.221088 0.755781 O\n0.267204 0.503013 0.377253 O\n0.416426 0.401139 0.199446 O\n0.097794 0.765254 0.606234 O\n0.275190 0.920403 0.058803 O\n0.258096 0.432517 0.569801 O\n0.580234 0.105136 0.301811 O\n0.195563 0.574306 0.735681 O\n0.187581 0.932652 0.417708 O\n0.196658 0.425933 0.916986 O\n0.735071 0.004567 0.124630 O\n0.576819 0.612020 0.996688 O\n0.574664 0.116976 0.502739 O\n0.096466 0.978367 0.769193 O\n0.727889 0.323257 0.066352 O\n0.571917 0.407575 0.408120 O\n0.423457 0.594999 0.598728 O\n0.284131 0.672258 0.927725 O\n0.904813 0.021773 0.228652 O\n0.419659 0.887808 0.495952 O\n0.424429 0.382068 0.998617 O\n0.268340 0.993885 0.873067 O\n0.799526 0.580477 0.078763 O\n0.805600 0.071129 0.582989 O\n0.797714 0.426809 0.269371 O\n0.420095 0.896214 0.696371 O\n0.736709 0.567322 0.436743 O\n0.740213 0.068941 0.931307 O\n0.900191 0.234882 0.395965 O\n0.582025 0.609440 0.806468 O\n0.735340 0.498766 0.629886 O\n0.805657 0.782151 0.244208 O\n0.804813 0.279127 0.749026 O\n0.726041 0.821484 0.567877 O\n0.580981 0.898909 0.900648 O\n0.904175 0.521755 0.733324 O\n0.897738 0.883630 0.423975 O\n0.901489 0.382794 0.921849 O\n0.804192 0.926543 0.764529 O\n0.904383 0.736636 0.893906 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.894583843022586,
"density_atomic": 0.08469818776747991,
"volume": 944.5302444914437,
"volume_molar": 7.11011760550586,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.34242065,
"energy_per_atom": -7.616780258125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.89442065,
"band_gap": 0.2549000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.941000Z",
"spacegroup": 1
},
{
"id": "mp-777787",
"created_at": "2022-09-04T14:40:11.069580Z",
"structure_string": "Ho4 As4 O16\n1.0\n6.974954 0.000000 0.000000\n0.000000 6.646531 0.000000\n0.000000 4.799977 6.538556\nHo As O\n4 4 16\ndirect\n0.854176 0.806611 0.782179 Ho\n0.354176 0.193389 0.717821 Ho\n0.645824 0.806611 0.282179 Ho\n0.145824 0.193389 0.217821 Ho\n0.838768 0.310565 0.801093 As\n0.338768 0.689435 0.698907 As\n0.661232 0.310565 0.301093 As\n0.161232 0.689435 0.198907 As\n0.895405 0.356576 0.983596 O\n0.285601 0.381984 0.888207 O\n0.649781 0.104909 0.898029 O\n0.508016 0.837488 0.746950 O\n0.785601 0.618016 0.611793 O\n0.008016 0.162512 0.753050 O\n0.149781 0.895091 0.601971 O\n0.395405 0.643424 0.516404 O\n0.604595 0.356576 0.483596 O\n0.850219 0.104909 0.398029 O\n0.991984 0.837488 0.246950 O\n0.214399 0.381984 0.388207 O\n0.491984 0.162512 0.253050 O\n0.350219 0.895091 0.101971 O\n0.714399 0.618016 0.111793 O\n0.104595 0.643424 0.016404 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"As",
"O"
],
"chemical_system": "As-Ho-O",
"density": 6.6580861968753,
"density_atomic": 0.07917590052533721,
"volume": 303.1225390650242,
"volume_molar": 7.606027490742394,
"formula_full": "Ho4 As4 O16",
"formula_reduced": "HoAsO4",
"formula_anonymous": "ABC4",
"energy": -182.92014578,
"energy_per_atom": -7.621672740833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.92814578,
"band_gap": 3.5415,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.610000Z",
"spacegroup": 14
},
{
"id": "mp-865213",
"created_at": "2022-09-04T14:40:11.075445Z",
"structure_string": "Ba8 Bi4 H2 O1\n1.0\n-2.656200 2.656200 19.352208\n2.656200 -2.656200 19.352208\n2.656200 2.656200 -19.352208\nBa Bi H O\n8 4 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.084247 0.084247 0.000000 Ba\n0.660095 0.660095 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.339905 0.339905 0.000000 Ba\n0.915753 0.915753 0.000000 Ba\n0.567493 0.567493 0.000000 Bi\n0.179616 0.179616 0.000000 Bi\n0.820384 0.820384 0.000000 Bi\n0.432507 0.432507 0.000000 Bi\n0.729119 0.729119 0.000000 H\n0.270881 0.270881 0.000000 H\n0.000000 0.000000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"H",
"O"
],
"chemical_system": "Ba-Bi-H-O",
"density": 5.936628089899559,
"density_atomic": 0.027464974477029225,
"volume": 546.1501525350221,
"volume_molar": 21.926620631075828,
"formula_full": "Ba8 Bi4 H2 O1",
"formula_reduced": "Ba8Bi4H2O",
"formula_anonymous": "AB2C4D8",
"energy": -59.88732163,
"energy_per_atom": -3.992488108666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.84232163,
"band_gap": 0.5652000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.418000Z",
"spacegroup": 139
},
{
"id": "mp-569841",
"created_at": "2022-09-04T14:40:11.082406Z",
"structure_string": "Ba38 Li88\n1.0\n-8.113543 8.113543 16.092723\n8.113543 -8.113543 16.092723\n8.113543 8.113543 -16.092723\nBa Li\n38 88\ndirect\n0.225642 0.930542 0.006642 Ba\n0.715557 0.700479 0.815494 Ba\n0.505059 0.692065 0.195571 Ba\n0.154222 0.654222 0.500000 Ba\n0.690512 0.494941 0.187006 Ba\n0.404222 0.404222 0.000000 Ba\n0.307935 0.503506 0.812994 Ba\n0.345778 0.845778 0.500000 Ba\n0.410146 0.393957 0.208808 Ba\n0.059488 0.746494 0.304429 Ba\n0.798662 0.589854 0.983812 Ba\n0.680542 0.475642 0.506642 Ba\n0.781000 0.774358 0.704899 Ba\n0.253506 0.557935 0.312994 Ba\n0.923899 0.219000 0.993358 Ba\n0.496494 0.309488 0.804429 Ba\n0.564850 0.856043 0.516188 Ba\n0.034443 0.349937 0.484922 Ba\n0.650063 0.134985 0.684506 Ba\n0.969000 0.173899 0.493358 Ba\n0.143957 0.660146 0.708808 Ba\n0.884985 0.900063 0.184506 Ba\n0.524358 0.031000 0.204899 Ba\n0.185150 0.201338 0.791192 Ba\n0.450479 0.965557 0.315494 Ba\n0.865015 0.549521 0.515078 Ba\n0.099937 0.284443 0.984922 Ba\n0.750000 0.250000 0.500000 Ba\n0.299521 0.115015 0.015078 Ba\n0.826101 0.319458 0.795101 Ba\n0.244941 0.940512 0.687006 Ba\n0.595778 0.595778 0.000000 Ba\n0.606043 0.814850 0.016188 Ba\n0.339854 0.048662 0.483812 Ba\n0.442065 0.755059 0.695571 Ba\n0.000000 0.000000 0.000000 Ba\n0.951338 0.435150 0.291192 Ba\n0.069458 0.076101 0.295101 Ba\n0.595730 0.586789 0.357899 Li\n0.564403 0.219198 0.219408 Li\n0.819360 0.796571 0.253961 Li\n0.828875 0.125000 0.203875 Li\n0.770398 0.743917 0.334257 Li\n0.546571 0.069360 0.753961 Li\n0.969198 0.814403 0.719408 Li\n0.987831 0.478890 0.142101 Li\n0.144332 0.398849 0.782458 Li\n0.133609 0.851151 0.245483 Li\n0.921125 0.625000 0.796125 Li\n0.186141 0.659660 0.165743 Li\n0.577983 0.218399 0.509876 Li\n0.563859 0.229602 0.973519 Li\n0.771241 0.294933 0.201595 Li\n0.469685 0.369462 0.527091 Li\n0.057406 0.530315 0.899777 Li\n0.754353 0.739874 0.475689 Li\n0.203429 0.457391 0.022789 Li\n0.043784 0.756183 0.867912 Li\n0.319647 0.343338 0.298405 Li\n0.861729 0.493817 0.787601 Li\n0.692594 0.092371 0.972909 Li\n0.111875 0.866391 0.717542 Li\n0.999789 0.344995 0.780592 Li\n0.336789 0.845730 0.857899 Li\n0.207391 0.453429 0.522789 Li\n0.542609 0.565399 0.746039 Li\n0.979602 0.813859 0.473519 Li\n0.280315 0.307406 0.399777 Li\n0.315399 0.792609 0.246039 Li\n0.824128 0.956216 0.712399 Li\n0.705067 0.906662 0.476309 Li\n0.385248 0.625000 0.260248 Li\n0.655005 0.435597 0.654794 Li\n0.148849 0.394332 0.282458 Li\n0.907629 0.880538 0.600223 Li\n0.750211 0.030802 0.845206 Li\n0.413211 0.771110 0.008941 Li\n0.968399 0.827983 0.009876 Li\n0.044933 0.021241 0.701595 Li\n0.656662 0.955067 0.976309 Li\n0.434601 0.180640 0.977211 Li\n0.780802 0.000211 0.345206 Li\n0.605668 0.888125 0.754517 Li\n0.364752 0.125000 0.739752 Li\n0.888271 0.175872 0.132088 Li\n0.506183 0.293784 0.367912 Li\n0.485816 0.510126 0.514479 Li\n0.430353 0.228759 0.523691 Li\n0.842371 0.942594 0.472909 Li\n0.409660 0.436141 0.665743 Li\n0.630538 0.157629 0.100223 Li\n0.781601 0.291477 0.359584 Li\n0.521110 0.663211 0.508941 Li\n0.601151 0.383609 0.745483 Li\n0.875000 0.614752 0.239752 Li\n0.094995 0.249789 0.280592 Li\n0.925872 0.138271 0.632088 Li\n0.930640 0.684601 0.477211 Li\n0.978759 0.680353 0.023691 Li\n0.264184 0.278664 0.524311 Li\n0.093338 0.569647 0.798405 Li\n0.638125 0.855668 0.254517 Li\n0.875000 0.078875 0.703875 Li\n0.375000 0.171125 0.296125 Li\n0.041477 0.031601 0.859584 Li\n0.185597 0.905005 0.154794 Li\n0.119462 0.719685 0.027091 Li\n0.708523 0.068107 0.490124 Li\n0.243817 0.111729 0.287601 Li\n0.028664 0.514184 0.024311 Li\n0.818107 0.958523 0.990124 Li\n0.260126 0.735816 0.014479 Li\n0.340340 0.506083 0.526481 Li\n0.228890 0.237831 0.642101 Li\n0.172017 0.181893 0.140416 Li\n0.762169 0.404270 0.991059 Li\n0.489874 0.004353 0.975689 Li\n0.706216 0.074128 0.212399 Li\n0.721336 0.245647 0.985521 Li\n0.493917 0.020398 0.834257 Li\n0.931893 0.422017 0.640416 Li\n0.995647 0.971336 0.485521 Li\n0.616391 0.361875 0.217542 Li\n0.256083 0.590340 0.026481 Li\n0.375000 0.635248 0.760248 Li\n0.154270 0.012169 0.491059 Li\n",
"nsites": 126,
"nelements": 2,
"elements": [
"Ba",
"Li"
],
"chemical_system": "Ba-Li",
"density": 2.284283355039889,
"density_atomic": 0.029734451627275078,
"volume": 4237.508785412461,
"volume_molar": 20.25307490277022,
"formula_full": "Ba38 Li88",
"formula_reduced": "Ba19Li44",
"formula_anonymous": "A19B44",
"energy": -240.12641767,
"energy_per_atom": -1.9057652196031745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.12641767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.086000Z",
"spacegroup": 122
},
{
"id": "mp-1093965",
"created_at": "2022-09-04T14:40:11.093926Z",
"structure_string": "Na2 Tl1 As1\n1.0\n-6.140253 6.611468 9.443766\n6.140253 -6.611468 9.443766\n6.140253 6.611468 -9.443766\nNa Tl As\n2 1 1\ndirect\n0.000000 0.234269 0.234269 Na\n0.000000 0.765731 0.765731 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"As"
],
"chemical_system": "As-Na-Tl",
"density": 0.3522272968231147,
"density_atomic": 0.0026083785269363498,
"volume": 1533.5197551630545,
"volume_molar": 230.87679559581625,
"formula_full": "Na2 Tl1 As1",
"formula_reduced": "Na2TlAs",
"formula_anonymous": "ABC2",
"energy": -6.14303967,
"energy_per_atom": -1.5357599175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14303967,
"band_gap": 0.0161999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9879089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.346000Z",
"spacegroup": 71
},
{
"id": "mp-504692",
"created_at": "2022-09-04T14:40:11.163203Z",
"structure_string": "Ni8 Te16 O40\n1.0\n8.515738 0.000000 0.000000\n0.000000 9.019268 0.000000\n0.000000 0.000000 12.302521\nNi Te O\n8 16 40\ndirect\n0.984830 0.517037 0.123347 Ni\n0.484830 0.982963 0.876653 Ni\n0.515170 0.017037 0.376653 Ni\n0.015170 0.482963 0.623347 Ni\n0.015170 0.482963 0.876653 Ni\n0.515170 0.017037 0.123347 Ni\n0.484830 0.982963 0.623347 Ni\n0.984830 0.517037 0.376653 Ni\n0.159807 0.849292 0.486345 Te\n0.659807 0.650708 0.513655 Te\n0.340193 0.349292 0.013655 Te\n0.840193 0.150708 0.986345 Te\n0.840193 0.150708 0.513655 Te\n0.340193 0.349292 0.486345 Te\n0.659807 0.650708 0.986345 Te\n0.159807 0.849292 0.013655 Te\n0.197809 0.105092 0.250000 Te\n0.697809 0.394908 0.750000 Te\n0.302191 0.605092 0.250000 Te\n0.802191 0.894908 0.750000 Te\n0.681283 0.333547 0.250000 Te\n0.181283 0.166453 0.750000 Te\n0.818717 0.833547 0.250000 Te\n0.318717 0.666453 0.750000 Te\n0.655492 0.120873 0.250000 O\n0.155492 0.379127 0.750000 O\n0.844508 0.620873 0.250000 O\n0.344508 0.879127 0.750000 O\n0.133132 0.464700 0.250000 O\n0.633132 0.035300 0.750000 O\n0.366868 0.964700 0.250000 O\n0.866868 0.535300 0.750000 O\n0.409303 0.492013 0.126851 O\n0.909303 0.007987 0.873149 O\n0.090697 0.992013 0.373149 O\n0.590697 0.507987 0.626851 O\n0.590697 0.507987 0.873149 O\n0.090697 0.992013 0.126851 O\n0.909303 0.007987 0.626851 O\n0.409303 0.492013 0.373149 O\n0.147550 0.690394 0.116126 O\n0.647550 0.809606 0.883874 O\n0.352450 0.190394 0.383874 O\n0.852450 0.309606 0.616126 O\n0.852450 0.309606 0.883874 O\n0.352450 0.190394 0.116126 O\n0.647550 0.809606 0.616126 O\n0.147550 0.690394 0.383874 O\n0.119688 0.384974 0.486974 O\n0.619688 0.115026 0.513026 O\n0.380312 0.884974 0.013026 O\n0.880312 0.615026 0.986974 O\n0.880312 0.615026 0.513026 O\n0.380312 0.884974 0.486974 O\n0.619688 0.115026 0.986974 O\n0.119688 0.384974 0.013026 O\n0.823545 0.343867 0.130149 O\n0.323545 0.156133 0.869851 O\n0.676455 0.843867 0.369851 O\n0.176455 0.656133 0.630149 O\n0.176455 0.656133 0.869851 O\n0.676455 0.843867 0.130149 O\n0.323545 0.156133 0.630149 O\n0.823545 0.343867 0.369851 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.537666312634284,
"density_atomic": 0.06773174675619084,
"volume": 944.9040230776309,
"volume_molar": 8.891164111974659,
"formula_full": "Ni8 Te16 O40",
"formula_reduced": "NiTe2O5",
"formula_anonymous": "AB2C5",
"energy": -387.4731938,
"energy_per_atom": -6.054268653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.6651938,
"band_gap": 2.506,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.287000Z",
"spacegroup": 62
},
{
"id": "mp-780707",
"created_at": "2022-09-04T14:40:11.058241Z",
"structure_string": "Li8 V10 Cr4 O24\n1.0\n9.148716 0.000000 0.000000\n0.000000 5.110767 0.000000\n0.000000 2.054530 9.713023\nLi V Cr O\n8 10 4 24\ndirect\n0.913916 0.005541 0.738825 Li\n0.921930 0.495989 0.256236 Li\n0.581527 0.759384 0.502217 Li\n0.585670 0.505466 0.262091 Li\n0.413916 0.994459 0.261175 Li\n0.421930 0.504011 0.743764 Li\n0.081527 0.240616 0.497783 Li\n0.085670 0.494534 0.737909 Li\n0.921255 0.262170 0.002768 V\n0.926948 0.749321 0.492967 V\n0.748893 0.996779 0.254911 V\n0.741092 0.509965 0.740786 V\n0.574588 0.254337 0.004555 V\n0.426948 0.250679 0.507033 V\n0.248893 0.003221 0.745089 V\n0.421255 0.737830 0.997232 V\n0.241092 0.490035 0.259214 V\n0.074588 0.745663 0.995445 V\n0.749799 0.246820 0.502647 Cr\n0.745586 0.760082 0.995381 Cr\n0.245586 0.239918 0.004619 Cr\n0.249799 0.753180 0.497353 Cr\n0.893925 0.120058 0.378150 O\n0.899454 0.879692 0.110694 O\n0.770513 0.863171 0.614537 O\n0.903467 0.381989 0.619145 O\n0.753997 0.147999 0.887564 O\n0.897939 0.632262 0.876119 O\n0.761565 0.628479 0.375392 O\n0.591704 0.134446 0.384980 O\n0.593439 0.866428 0.122739 O\n0.750344 0.372011 0.121046 O\n0.595611 0.384635 0.618564 O\n0.588924 0.628584 0.881639 O\n0.393925 0.879942 0.621850 O\n0.399454 0.120308 0.889306 O\n0.270513 0.136829 0.385463 O\n0.403467 0.618011 0.380855 O\n0.253997 0.852001 0.112436 O\n0.397939 0.367738 0.123881 O\n0.261565 0.371521 0.624608 O\n0.091704 0.865554 0.615020 O\n0.093439 0.133572 0.877261 O\n0.250344 0.627989 0.878954 O\n0.095611 0.615365 0.381436 O\n0.088924 0.371416 0.118361 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.23008557655178,
"density_atomic": 0.10128781125042417,
"volume": 454.1513873398796,
"volume_molar": 5.9455730019783415,
"formula_full": "Li8 V10 Cr4 O24",
"formula_reduced": "Li4V5Cr2O12",
"formula_anonymous": "A2B4C5D12",
"energy": -373.34842915,
"energy_per_atom": -8.116270198913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.86442915,
"band_gap": 0.6855000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.574000Z",
"spacegroup": 4
},
{
"id": "mp-1187042",
"created_at": "2022-09-04T14:40:11.064571Z",
"structure_string": "Sm1 Y1 Rh2\n1.0\n0.000000 3.474916 3.474916\n3.474916 0.000000 3.474916\n3.474916 3.474916 0.000000\nSm Y Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Rh"
],
"chemical_system": "Rh-Sm-Y",
"density": 8.80686167730081,
"density_atomic": 0.04766472189500159,
"volume": 83.91950778211641,
"volume_molar": 12.634377209345512,
"formula_full": "Sm1 Y1 Rh2",
"formula_reduced": "SmYRh2",
"formula_anonymous": "ABC2",
"energy": -29.02525684,
"energy_per_atom": -7.25631421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.02525684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.318000Z",
"spacegroup": 225
},
{
"id": "mp-1220758",
"created_at": "2022-09-04T14:40:11.082809Z",
"structure_string": "Nb12 Ir1 Au3\n1.0\n5.222857 0.000000 0.000000\n0.000000 5.239248 0.000000\n0.000000 0.000000 10.490042\nNb Ir Au\n12 1 3\ndirect\n0.500000 0.000000 0.377805 Nb\n0.500000 0.000000 0.873995 Nb\n0.749097 0.500000 0.000000 Nb\n0.754544 0.500000 0.500000 Nb\n0.000000 0.753629 0.252491 Nb\n0.000000 0.753629 0.747509 Nb\n0.500000 0.000000 0.126005 Nb\n0.500000 0.000000 0.622195 Nb\n0.250903 0.500000 0.000000 Nb\n0.245456 0.500000 0.500000 Nb\n0.000000 0.246371 0.252491 Nb\n0.000000 0.246371 0.747509 Nb\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.251197 Au\n0.500000 0.500000 0.748803 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-Nb",
"density": 10.979674022432109,
"density_atomic": 0.05573983312542624,
"volume": 287.0478633116225,
"volume_molar": 10.80401648574894,
"formula_full": "Nb12 Ir1 Au3",
"formula_reduced": "Nb12IrAu3",
"formula_anonymous": "AB3C12",
"energy": -142.39862311,
"energy_per_atom": -8.899913944375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.39862311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.073000Z",
"spacegroup": 47
},
{
"id": "mp-697666",
"created_at": "2022-09-04T14:40:11.090000Z",
"structure_string": "H24 S4 N8 O16\n1.0\n5.544460 0.000000 0.000000\n0.000000 8.198955 0.000000\n0.000000 0.000000 9.217623\nH S N O\n24 4 8 16\ndirect\n0.267581 0.964798 0.433658 H\n0.232419 0.035202 0.933658 H\n0.767581 0.535202 0.566342 H\n0.732419 0.464798 0.066342 H\n0.042536 0.988712 0.311407 H\n0.457464 0.011288 0.811407 H\n0.542536 0.511288 0.688593 H\n0.957464 0.488712 0.188593 H\n0.319625 0.927453 0.250973 H\n0.180375 0.072547 0.750973 H\n0.819625 0.572547 0.749027 H\n0.680375 0.427453 0.249027 H\n0.266729 0.199624 0.198933 H\n0.233271 0.800376 0.698933 H\n0.766729 0.300376 0.801067 H\n0.733271 0.699624 0.301067 H\n0.205256 0.245360 0.375343 H\n0.294744 0.754640 0.875343 H\n0.705256 0.254640 0.624657 H\n0.794744 0.745360 0.124657 H\n0.487039 0.170423 0.322748 H\n0.012961 0.829577 0.822748 H\n0.987039 0.329577 0.677252 H\n0.512961 0.670423 0.177252 H\n0.247740 0.549390 0.426511 S\n0.252260 0.450610 0.926511 S\n0.747740 0.950610 0.573489 S\n0.752260 0.049390 0.073489 S\n0.227445 0.997538 0.327557 N\n0.272555 0.002462 0.827557 N\n0.727445 0.502462 0.672443 N\n0.772555 0.497538 0.172443 N\n0.301463 0.163342 0.306266 N\n0.198537 0.836658 0.806266 N\n0.801463 0.336658 0.693734 N\n0.698537 0.663342 0.193734 N\n0.490106 0.470192 0.410771 O\n0.009894 0.529808 0.910771 O\n0.990106 0.029808 0.589229 O\n0.509894 0.970192 0.089229 O\n0.237013 0.644178 0.563211 O\n0.262987 0.355822 0.063211 O\n0.737013 0.855822 0.436789 O\n0.762987 0.144178 0.936789 O\n0.198954 0.654330 0.297543 O\n0.301046 0.345670 0.797543 O\n0.698954 0.845670 0.702457 O\n0.801046 0.154330 0.202457 O\n0.060523 0.415385 0.432290 O\n0.439477 0.584615 0.932290 O\n0.560523 0.084615 0.567710 O\n0.939477 0.915385 0.067710 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 2.062664496049176,
"density_atomic": 0.12409853215143564,
"volume": 419.02187800694657,
"volume_molar": 4.852709097841116,
"formula_full": "H24 S4 N8 O16",
"formula_reduced": "H6S(NO2)2",
"formula_anonymous": "AB2C4D6",
"energy": -296.13028473,
"energy_per_atom": -5.694813167884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.25028473,
"band_gap": 5.2248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.832000Z",
"spacegroup": 19
},
{
"id": "mp-865663",
"created_at": "2022-09-04T14:40:11.113329Z",
"structure_string": "Yb1 Lu1 Rh2\n1.0\n0.000000 3.341842 3.341842\n3.341842 0.000000 3.341842\n3.341842 3.341842 0.000000\nYb Lu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Lu",
"Rh"
],
"chemical_system": "Lu-Rh-Yb",
"density": 12.320502751163616,
"density_atomic": 0.05358858096133751,
"volume": 74.64276769869825,
"volume_molar": 11.237731344938554,
"formula_full": "Yb1 Lu1 Rh2",
"formula_reduced": "YbLuRh2",
"formula_anonymous": "ABC2",
"energy": -24.1714969,
"energy_per_atom": -6.042874225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.1714969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.822000Z",
"spacegroup": 225
}
]
}