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=-decomposes_to&page=11539",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=11537",
"results": [
{
"id": "mp-1197773",
"created_at": "2022-09-04T14:41:15.356682Z",
"structure_string": "Pt8 C4 N16 O28\n1.0\n6.770317 0.000000 -3.740950\n0.000000 10.674292 0.000000\n5.905931 0.000000 10.917271\nPt C N O\n8 4 16 28\ndirect\n0.148381 0.563084 0.182088 Pt\n0.351619 0.063084 0.317912 Pt\n0.851619 0.436916 0.817912 Pt\n0.648381 0.936916 0.682088 Pt\n0.294232 0.442266 0.970754 Pt\n0.205768 0.942266 0.529246 Pt\n0.705768 0.557734 0.029246 Pt\n0.794232 0.057734 0.470754 Pt\n0.943493 0.212661 0.129244 C\n0.556507 0.712661 0.370756 C\n0.056507 0.787339 0.870756 C\n0.443493 0.287339 0.629244 C\n0.108516 0.731214 0.191165 N\n0.391484 0.231214 0.308835 N\n0.891484 0.268786 0.808835 N\n0.608516 0.768786 0.691165 N\n0.077586 0.500123 0.316918 N\n0.422414 0.000123 0.183082 N\n0.922414 0.499877 0.683082 N\n0.577586 0.999877 0.816918 N\n0.349278 0.543394 0.833602 N\n0.150722 0.043394 0.666398 N\n0.650722 0.456606 0.166398 N\n0.849278 0.956606 0.333602 N\n0.343248 0.279642 0.945012 N\n0.156752 0.779642 0.554988 N\n0.656752 0.720358 0.054988 N\n0.843248 0.220358 0.445012 N\n0.236533 0.602181 0.026076 O\n0.263467 0.102181 0.473924 O\n0.763467 0.397819 0.973924 O\n0.736533 0.897819 0.526076 O\n0.216605 0.401778 0.137385 O\n0.283395 0.901778 0.362615 O\n0.783395 0.598222 0.862615 O\n0.716605 0.098222 0.637385 O\n0.876202 0.260529 0.203111 O\n0.623798 0.760529 0.296889 O\n0.123798 0.739471 0.796889 O\n0.376202 0.239471 0.703111 O\n0.009886 0.161067 0.056988 O\n0.490114 0.661067 0.443012 O\n0.990114 0.838933 0.943012 O\n0.509886 0.338933 0.556988 O\n0.844404 0.998820 0.245695 O\n0.655596 0.498820 0.254305 O\n0.155596 0.001180 0.754305 O\n0.344404 0.501180 0.745695 O\n0.109478 0.834944 0.162841 O\n0.390522 0.334944 0.337159 O\n0.890522 0.165056 0.837159 O\n0.609478 0.665056 0.662841 O\n0.370991 0.173862 0.957448 O\n0.129009 0.673862 0.542552 O\n0.629009 0.826138 0.042552 O\n0.870991 0.326138 0.457448 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pt",
"density": 3.6956812664473855,
"density_atomic": 0.0546443473869059,
"volume": 1024.8086522745982,
"volume_molar": 11.020610635827722,
"formula_full": "Pt8 C4 N16 O28",
"formula_reduced": "Pt2CN4O7",
"formula_anonymous": "AB2C4D7",
"energy": -376.33220476,
"energy_per_atom": -6.720217942142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.09620476,
"band_gap": 0.6299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0015178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.211000Z",
"spacegroup": 14
},
{
"id": "mp-11235",
"created_at": "2022-09-04T14:41:23.251955Z",
"structure_string": "Sm1 Mg2 Ag1\n1.0\n0.000000 3.569683 3.569683\n3.569683 0.000000 3.569683\n3.569683 3.569683 0.000000\nSm Mg Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Sm",
"density": 5.600664726402158,
"density_atomic": 0.043968438536813675,
"volume": 90.97434735261066,
"volume_molar": 13.696508132663869,
"formula_full": "Sm1 Mg2 Ag1",
"formula_reduced": "SmMg2Ag",
"formula_anonymous": "ABC2",
"energy": -11.18676387,
"energy_per_atom": -2.7966909675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.18676387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.778000Z",
"spacegroup": 225
},
{
"id": "mp-559937",
"created_at": "2022-09-04T14:41:15.358639Z",
"structure_string": "U4 Te12 Pb8 O44\n1.0\n13.538322 0.000000 0.000000\n0.000000 7.190987 0.000000\n0.000000 6.841801 11.721559\nU Te Pb O\n4 12 8 44\ndirect\n0.720741 0.633762 0.256712 U\n0.779259 0.633762 0.756712 U\n0.279259 0.366238 0.743288 U\n0.220741 0.366238 0.243288 U\n0.741313 0.336324 0.072671 Te\n0.739142 0.022539 0.913247 Te\n0.241313 0.663676 0.427329 Te\n0.260858 0.977461 0.086753 Te\n0.481943 0.986499 0.742088 Te\n0.258687 0.663676 0.927329 Te\n0.981943 0.013501 0.757912 Te\n0.518057 0.013501 0.257912 Te\n0.760858 0.022539 0.413247 Te\n0.239142 0.977461 0.586753 Te\n0.018057 0.986499 0.242088 Te\n0.758687 0.336324 0.572671 Te\n0.552712 0.655420 0.566669 Pb\n0.493100 0.302827 0.938396 Pb\n0.447288 0.344580 0.433331 Pb\n0.506900 0.697173 0.061604 Pb\n0.006900 0.302827 0.438397 Pb\n0.993100 0.697173 0.561604 Pb\n0.052712 0.344580 0.933331 Pb\n0.947288 0.655420 0.066669 Pb\n0.713161 0.293203 0.908266 O\n0.595682 0.513550 0.269928 O\n0.679892 0.849581 0.061250 O\n0.786839 0.293203 0.408266 O\n0.604775 0.417059 0.054394 O\n0.404318 0.486450 0.730072 O\n0.373438 0.995339 0.544724 O\n0.654285 0.753632 0.737826 O\n0.286839 0.706797 0.091734 O\n0.277201 0.555357 0.324676 O\n0.904318 0.513550 0.769928 O\n0.650570 0.933650 0.243917 O\n0.526685 0.252282 0.615967 O\n0.213161 0.706797 0.591734 O\n0.222799 0.555357 0.824676 O\n0.722799 0.444643 0.675324 O\n0.798024 0.590179 0.947893 O\n0.895225 0.417059 0.554394 O\n0.036157 0.995557 0.632784 O\n0.104775 0.582941 0.445606 O\n0.026685 0.747718 0.884033 O\n0.473315 0.747718 0.384033 O\n0.777201 0.444643 0.175324 O\n0.845715 0.753632 0.237826 O\n0.463843 0.995557 0.132784 O\n0.298024 0.409821 0.552107 O\n0.126562 0.995339 0.044724 O\n0.820108 0.849581 0.561250 O\n0.320108 0.150419 0.938750 O\n0.349430 0.066350 0.756083 O\n0.973315 0.252282 0.115967 O\n0.701976 0.590179 0.447893 O\n0.536157 0.004443 0.867216 O\n0.150570 0.066350 0.256083 O\n0.963843 0.004443 0.367216 O\n0.626562 0.004661 0.455276 O\n0.154285 0.246368 0.762174 O\n0.395225 0.582941 0.945606 O\n0.345715 0.246368 0.262174 O\n0.095682 0.486450 0.230072 O\n0.873438 0.004661 0.955276 O\n0.201976 0.409821 0.052107 O\n0.179892 0.150419 0.438750 O\n0.849430 0.933650 0.743917 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"U",
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te-U",
"density": 7.050082995465444,
"density_atomic": 0.05958956181312467,
"volume": 1141.1394534709084,
"volume_molar": 10.106032964104827,
"formula_full": "U4 Te12 Pb8 O44",
"formula_reduced": "UTe3Pb2O11",
"formula_anonymous": "AB2C3D11",
"energy": -469.70879005,
"energy_per_atom": -6.907482206617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.48079005,
"band_gap": 1.5886999999999991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.738000Z",
"spacegroup": 14
},
{
"id": "mp-1202504",
"created_at": "2022-09-04T14:41:15.358768Z",
"structure_string": "Rb28 Na4 Si32\n1.0\n13.165460 0.000000 0.000000\n0.000000 13.165460 0.000000\n0.000000 0.000000 13.165460\nRb Na Si\n28 4 32\ndirect\n0.226055 0.685704 0.457088 Rb\n0.773945 0.185704 0.042912 Rb\n0.273945 0.314296 0.957088 Rb\n0.726055 0.814296 0.542912 Rb\n0.457088 0.226055 0.685704 Rb\n0.042912 0.773945 0.185704 Rb\n0.957088 0.273945 0.314296 Rb\n0.542912 0.726055 0.814296 Rb\n0.685704 0.457088 0.226055 Rb\n0.185704 0.042912 0.773945 Rb\n0.314296 0.957088 0.273945 Rb\n0.814296 0.542912 0.726055 Rb\n0.773945 0.314296 0.542912 Rb\n0.226055 0.814296 0.957088 Rb\n0.726055 0.685704 0.042912 Rb\n0.273945 0.185704 0.457088 Rb\n0.542912 0.773945 0.314296 Rb\n0.957088 0.226055 0.814296 Rb\n0.042912 0.726055 0.685704 Rb\n0.457088 0.273945 0.185704 Rb\n0.314296 0.542912 0.773945 Rb\n0.814296 0.957088 0.226055 Rb\n0.685704 0.042912 0.726055 Rb\n0.185704 0.457088 0.273945 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.300897 0.699103 0.199103 Si\n0.699103 0.199103 0.300897 Si\n0.199103 0.300897 0.699103 Si\n0.800897 0.800897 0.800897 Si\n0.699103 0.300897 0.800897 Si\n0.300897 0.800897 0.699103 Si\n0.800897 0.699103 0.300897 Si\n0.199103 0.199103 0.199103 Si\n0.422500 0.561551 0.201966 Si\n0.577500 0.061551 0.298034 Si\n0.077500 0.438449 0.701966 Si\n0.922500 0.938449 0.798034 Si\n0.201966 0.422500 0.561551 Si\n0.298034 0.577500 0.061551 Si\n0.701966 0.077500 0.438449 Si\n0.798034 0.922500 0.938449 Si\n0.561551 0.201966 0.422500 Si\n0.061551 0.298034 0.577500 Si\n0.438449 0.701966 0.077500 Si\n0.938449 0.798034 0.922500 Si\n0.577500 0.438449 0.798034 Si\n0.422500 0.938449 0.701966 Si\n0.922500 0.561551 0.298034 Si\n0.077500 0.061551 0.201966 Si\n0.798034 0.577500 0.438449 Si\n0.701966 0.422500 0.938449 Si\n0.298034 0.922500 0.561551 Si\n0.201966 0.077500 0.061551 Si\n0.438449 0.798034 0.577500 Si\n0.938449 0.701966 0.422500 Si\n0.561551 0.298034 0.922500 Si\n0.061551 0.201966 0.077500 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"Na",
"Si"
],
"chemical_system": "Na-Rb-Si",
"density": 2.4623219276454686,
"density_atomic": 0.02804606009222179,
"volume": 2281.960453252739,
"volume_molar": 21.472323528502177,
"formula_full": "Rb28 Na4 Si32",
"formula_reduced": "Rb7NaSi8",
"formula_anonymous": "AB7C8",
"energy": -207.29780634,
"energy_per_atom": -3.2390282240625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.56980634,
"band_gap": 1.6935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.204000Z",
"spacegroup": 205
},
{
"id": "mp-1273137",
"created_at": "2022-09-04T14:41:15.365863Z",
"structure_string": "Li2 V6 O8\n1.0\n-4.589353 1.654639 2.199018\n3.067328 2.898623 4.220407\n-2.928152 3.157914 -4.260995\nLi V O\n2 6 8\ndirect\n0.000010 0.999982 0.500024 Li\n0.000012 0.499977 0.500020 Li\n0.000014 0.999965 0.000020 V\n0.499089 0.253247 0.506343 V\n0.500940 0.746708 0.493699 V\n0.499988 0.763051 0.000075 V\n0.500041 0.236902 0.999969 V\n0.000012 0.499972 0.000022 V\n0.730736 0.384889 0.769852 O\n0.747326 0.873434 0.747028 O\n0.269295 0.615061 0.230197 O\n0.252696 0.126521 0.253009 O\n0.258746 0.119678 0.744416 O\n0.258664 0.624727 0.744515 O\n0.741278 0.880267 0.255631 O\n0.741366 0.375228 0.255521 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.6740562273199835,
"density_atomic": 0.1006343745892072,
"volume": 158.99139896593508,
"volume_molar": 5.984178651263622,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.48991924,
"energy_per_atom": -8.4056199525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.79391924,
"band_gap": 0.1168000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.516000Z",
"spacegroup": 12
},
{
"id": "mp-861568",
"created_at": "2022-09-04T14:41:15.366890Z",
"structure_string": "Mn4 O4 F4\n1.0\n-0.924175 3.579797 0.907551\n-2.897065 -0.827817 -7.730740\n-4.449409 -3.300727 0.555245\nMn O F\n4 4 4\ndirect\n0.134356 0.192362 0.575907 Mn\n0.865621 0.807645 0.424082 Mn\n0.134524 0.692340 0.075818 Mn\n0.865489 0.307662 0.924178 Mn\n0.665746 0.713588 0.117062 O\n0.665586 0.213698 0.617075 O\n0.334265 0.286410 0.882939 O\n0.334418 0.786298 0.382928 O\n0.073111 0.412866 0.234671 F\n0.073243 0.912834 0.734654 F\n0.926868 0.587133 0.765327 F\n0.926775 0.087164 0.265360 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.7751686641079645,
"density_atomic": 0.07583604608464431,
"volume": 158.2360977338694,
"volume_molar": 7.941000448887322,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.41075714,
"energy_per_atom": -7.700896428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.14275714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.393000Z",
"spacegroup": 12
},
{
"id": "mp-1103688",
"created_at": "2022-09-04T14:41:15.377958Z",
"structure_string": "Nd6 Pt8\n1.0\n4.416844 -6.864803 0.000000\n4.416844 6.864803 0.000000\n-6.252655 0.000000 5.247698\nNd Pt\n6 8\ndirect\n0.281289 0.405338 0.029271 Nd\n0.405338 0.029271 0.281289 Nd\n0.029271 0.281289 0.405338 Nd\n0.718711 0.594662 0.970729 Nd\n0.594662 0.970729 0.718711 Nd\n0.970729 0.718711 0.594662 Nd\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.553866 0.222663 0.058539 Pt\n0.222663 0.058539 0.553866 Pt\n0.058539 0.553866 0.222663 Pt\n0.446134 0.777337 0.941461 Pt\n0.777337 0.941461 0.446134 Pt\n0.941461 0.446134 0.777337 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nd",
"Pt"
],
"chemical_system": "Nd-Pt",
"density": 12.659691501768558,
"density_atomic": 0.043993555943324165,
"volume": 318.2284245909983,
"volume_molar": 13.688688333714552,
"formula_full": "Nd6 Pt8",
"formula_reduced": "Nd3Pt4",
"formula_anonymous": "A3B4",
"energy": -92.36899132,
"energy_per_atom": -6.597785094285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.36899132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.546000Z",
"spacegroup": 148
},
{
"id": "mp-560585",
"created_at": "2022-09-04T14:41:15.382385Z",
"structure_string": "P6 Ir2 O18\n1.0\n5.095763 0.000000 0.000000\n-0.311634 7.054432 0.000000\n-0.441468 -1.548170 10.350147\nP Ir O\n6 2 18\ndirect\n0.501194 0.327880 0.638656 P\n0.498806 0.672120 0.361344 P\n0.476032 0.038394 0.817898 P\n0.523968 0.961606 0.182102 P\n0.237302 0.315482 0.228490 P\n0.762698 0.684518 0.771510 P\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.327758 0.883756 0.072702 O\n0.672242 0.116244 0.927298 O\n0.458438 0.871594 0.310355 O\n0.541562 0.128406 0.689645 O\n0.621806 0.475761 0.762236 O\n0.378194 0.524239 0.237764 O\n0.916859 0.701073 0.653633 O\n0.083141 0.298927 0.346367 O\n0.665251 0.334789 0.522558 O\n0.334749 0.665211 0.477442 O\n0.487430 0.183196 0.231952 O\n0.512570 0.816804 0.768048 O\n0.901887 0.727009 0.903606 O\n0.098113 0.272991 0.096394 O\n0.810552 0.930970 0.158645 O\n0.189448 0.069030 0.841355 O\n0.791355 0.651973 0.379542 O\n0.208645 0.348027 0.620458 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"P",
"Ir",
"O"
],
"chemical_system": "Ir-O-P",
"density": 3.8304791248719483,
"density_atomic": 0.06988042817825396,
"volume": 372.0641197801206,
"volume_molar": 8.617778850236103,
"formula_full": "P6 Ir2 O18",
"formula_reduced": "P3IrO9",
"formula_anonymous": "AB3C9",
"energy": -197.66327356,
"energy_per_atom": -7.6024335984615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.29727356,
"band_gap": 2.2440999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.252000Z",
"spacegroup": 2
},
{
"id": "mp-1212689",
"created_at": "2022-09-04T14:41:15.391740Z",
"structure_string": "Ga2 Cu2 W4 O16\n1.0\n5.744730 4.670908 0.000000\n-5.744730 4.670908 0.000000\n0.000000 0.081851 5.036637\nGa Cu W O\n2 2 4 16\ndirect\n0.831014 0.168986 0.750000 Ga\n0.168986 0.831014 0.250000 Ga\n0.332928 0.667072 0.750000 Cu\n0.667072 0.332928 0.250000 Cu\n0.336207 0.162921 0.750137 W\n0.663793 0.837079 0.249863 W\n0.837079 0.663793 0.749863 W\n0.162921 0.336207 0.250137 W\n0.701839 0.066237 0.079383 O\n0.298161 0.933763 0.920617 O\n0.933763 0.298161 0.420617 O\n0.066237 0.701839 0.579383 O\n0.806108 0.925540 0.573403 O\n0.193892 0.074460 0.426597 O\n0.074460 0.193892 0.926597 O\n0.925540 0.806108 0.073403 O\n0.571594 0.183270 0.613331 O\n0.428406 0.816730 0.386669 O\n0.816730 0.428406 0.886669 O\n0.183270 0.571594 0.113331 O\n0.594537 0.695296 0.932606 O\n0.405463 0.304704 0.067394 O\n0.304704 0.405463 0.567394 O\n0.695296 0.594537 0.432606 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ga",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Ga-O-W",
"density": 7.727688850587791,
"density_atomic": 0.08879114558742329,
"volume": 270.2972221072396,
"volume_molar": 6.7823663273615855,
"formula_full": "Ga2 Cu2 W4 O16",
"formula_reduced": "GaCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.96509649,
"energy_per_atom": -7.998545687083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.22109649,
"band_gap": 0.9749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.722000Z",
"spacegroup": 15
},
{
"id": "mp-7100",
"created_at": "2022-09-04T14:41:15.449086Z",
"structure_string": "La2 O2 F2\n1.0\n4.091771 0.000000 0.000000\n0.000000 4.091771 0.000000\n0.000000 0.000000 5.857206\nLa O F\n2 2 2\ndirect\n0.500000 0.000000 0.714268 La\n0.000000 0.500000 0.285732 La\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"O",
"F"
],
"chemical_system": "F-La-O",
"density": 5.889436056803346,
"density_atomic": 0.061184034591269115,
"volume": 98.0647981141177,
"volume_molar": 9.842666964069991,
"formula_full": "La2 O2 F2",
"formula_reduced": "LaOF",
"formula_anonymous": "ABC",
"energy": -49.13532759,
"energy_per_atom": -8.189221265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.83732759,
"band_gap": 4.5691,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.110000Z",
"spacegroup": 129
},
{
"id": "mp-11852",
"created_at": "2022-09-04T14:41:19.768284Z",
"structure_string": "Nd2 Cu4\n1.0\n-2.176800 3.532253 3.665900\n2.176800 -3.532253 3.665900\n2.176800 3.532253 -3.665900\nNd Cu\n2 4\ndirect\n0.209104 0.459104 0.750000 Nd\n0.790896 0.540896 0.250000 Nd\n0.387424 0.834782 0.552642 Cu\n0.612576 0.165218 0.447358 Cu\n0.217859 0.165218 0.052642 Cu\n0.782141 0.834782 0.947358 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Cu"
],
"chemical_system": "Cu-Nd",
"density": 7.992310976125246,
"density_atomic": 0.05321576549111304,
"volume": 112.74854255365344,
"volume_molar": 11.316459895715848,
"formula_full": "Nd2 Cu4",
"formula_reduced": "NdCu2",
"formula_anonymous": "AB2",
"energy": -27.14798559,
"energy_per_atom": -4.524664265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.14798559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.175000Z",
"spacegroup": 74
},
{
"id": "mp-1178445",
"created_at": "2022-09-04T14:41:15.362834Z",
"structure_string": "Cr8 P16 O48\n1.0\n7.329283 0.000000 0.000000\n0.000000 7.252232 0.000000\n0.000000 2.430331 17.441697\nCr P O\n8 16 48\ndirect\n0.890903 0.936566 0.900888 Cr\n0.609097 0.936566 0.400888 Cr\n0.376942 0.472881 0.660331 Cr\n0.123058 0.472881 0.160331 Cr\n0.876942 0.527119 0.839669 Cr\n0.623058 0.527119 0.339669 Cr\n0.390903 0.063434 0.599112 Cr\n0.109097 0.063434 0.099112 Cr\n0.018254 0.862257 0.686311 P\n0.481746 0.862257 0.186311 P\n0.697095 0.738034 0.600698 P\n0.802905 0.738034 0.100698 P\n0.495128 0.728764 0.854440 P\n0.004872 0.728764 0.354440 P\n0.214971 0.620909 0.970855 P\n0.285029 0.620909 0.470855 P\n0.714971 0.379091 0.529145 P\n0.785029 0.379091 0.029145 P\n0.995128 0.271236 0.645560 P\n0.504872 0.271236 0.145560 P\n0.197095 0.261966 0.899302 P\n0.302905 0.261966 0.399302 P\n0.518254 0.137743 0.813689 P\n0.981746 0.137743 0.313689 P\n0.437733 0.929938 0.810585 O\n0.604945 0.907731 0.556614 O\n0.062267 0.929938 0.310585 O\n0.895055 0.907731 0.056614 O\n0.213797 0.872625 0.660164 O\n0.286203 0.872625 0.160164 O\n0.970561 0.753045 0.761664 O\n0.901276 0.798486 0.617273 O\n0.529439 0.753045 0.261664 O\n0.598724 0.798486 0.117273 O\n0.700742 0.737041 0.871463 O\n0.400107 0.723141 0.938687 O\n0.799258 0.737041 0.371463 O\n0.099893 0.723141 0.438687 O\n0.596847 0.647755 0.670268 O\n0.903153 0.647755 0.170268 O\n0.291683 0.629141 0.555058 O\n0.056271 0.700719 0.922024 O\n0.208317 0.629141 0.055058 O\n0.443729 0.700719 0.422024 O\n0.427846 0.578781 0.813523 O\n0.741356 0.594558 0.540762 O\n0.072154 0.578781 0.313523 O\n0.758644 0.594558 0.040762 O\n0.241356 0.405442 0.959238 O\n0.927846 0.421219 0.686477 O\n0.258644 0.405442 0.459238 O\n0.572154 0.421219 0.186477 O\n0.556271 0.299281 0.577976 O\n0.791683 0.370859 0.944942 O\n0.943729 0.299281 0.077976 O\n0.708317 0.370859 0.444942 O\n0.096847 0.352245 0.829732 O\n0.403153 0.352245 0.329732 O\n0.900107 0.276859 0.561313 O\n0.200742 0.262959 0.628537 O\n0.599893 0.276859 0.061313 O\n0.299258 0.262959 0.128537 O\n0.401276 0.201514 0.882727 O\n0.470561 0.246955 0.738336 O\n0.098724 0.201514 0.382727 O\n0.029439 0.246955 0.238336 O\n0.713797 0.127375 0.839836 O\n0.786203 0.127375 0.339836 O\n0.104945 0.092269 0.943386 O\n0.937733 0.070062 0.689415 O\n0.395055 0.092269 0.443386 O\n0.562267 0.070062 0.189415 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.0082394999155215,
"density_atomic": 0.07766235914638848,
"volume": 927.0900445386251,
"volume_molar": 7.75425936861982,
"formula_full": "Cr8 P16 O48",
"formula_reduced": "Cr(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -580.9414850999999,
"energy_per_atom": -8.068631737499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.9734851,
"band_gap": 2.954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.959000Z",
"spacegroup": 14
}
]
}