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=-is_theoretical&page=1773",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=1771",
"results": [
{
"id": "mp-1174381",
"created_at": "2022-09-04T14:47:45.130857Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440358 4.905231 0.000000\n-1.440358 4.905231 0.000000\n0.000000 2.225819 18.000341\nLi Mn Co O\n8 2 4 14\ndirect\n0.283970 0.283970 0.925602 Li\n0.857489 0.857489 0.775510 Li\n0.416285 0.416285 0.630962 Li\n0.009398 0.009398 0.507460 Li\n0.570197 0.570197 0.363119 Li\n0.149655 0.149655 0.216759 Li\n0.713729 0.713729 0.083095 Li\n0.714319 0.714319 0.568266 Li\n0.998895 0.998895 0.003361 Mn\n0.568479 0.568479 0.852785 Mn\n0.137183 0.137183 0.697139 Co\n0.290493 0.290493 0.439434 Co\n0.856800 0.856800 0.288126 Co\n0.435259 0.435259 0.148830 Co\n0.368501 0.368501 0.036168 O\n0.939209 0.939209 0.885393 O\n0.514357 0.514357 0.756459 O\n0.067459 0.067459 0.611598 O\n0.655925 0.655925 0.457923 O\n0.234382 0.234382 0.317550 O\n0.798376 0.798376 0.188537 O\n0.196664 0.196664 0.828007 O\n0.772557 0.772557 0.681127 O\n0.360029 0.360029 0.525586 O\n0.912960 0.912960 0.382880 O\n0.482471 0.482471 0.256769 O\n0.071927 0.071927 0.111790 O\n0.623033 0.623033 0.959766 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.081104677060205,
"density_atomic": 0.11008227336714277,
"volume": 254.35521218403005,
"volume_molar": 5.470581752899628,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.42360182,
"energy_per_atom": -6.479414350714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.91760182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.893000Z",
"spacegroup": 8
},
{
"id": "mp-865217",
"created_at": "2022-09-04T14:47:45.177261Z",
"structure_string": "Yb1 Th1 Rh2\n1.0\n0.000000 3.472735 3.472735\n3.472735 0.000000 3.472735\n3.472735 3.472735 0.000000\nYb Th Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Th\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Th",
"Rh"
],
"chemical_system": "Rh-Th-Yb",
"density": 12.110623900334193,
"density_atomic": 0.04775458368459663,
"volume": 83.76159294820134,
"volume_molar": 12.610602575397296,
"formula_full": "Yb1 Th1 Rh2",
"formula_reduced": "YbThRh2",
"formula_anonymous": "ABC2",
"energy": -26.81833147,
"energy_per_atom": -6.7045828675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.81833147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.721000Z",
"spacegroup": 225
},
{
"id": "mp-26863",
"created_at": "2022-09-04T14:47:45.099333Z",
"structure_string": "Li4 Mo2 P4 O16\n1.0\n2.361079 4.683147 0.000000\n-2.361079 4.683147 0.000000\n0.000000 1.805703 13.813810\nLi Mo P O\n4 2 4 16\ndirect\n0.711028 0.648792 0.335272 Li\n0.648792 0.711028 0.835272 Li\n0.066513 0.926425 0.241627 Li\n0.926425 0.066513 0.741627 Li\n0.000604 0.001080 0.002304 Mo\n0.001080 0.000604 0.502304 Mo\n0.688732 0.631348 0.118273 P\n0.631348 0.688732 0.618273 P\n0.354027 0.326900 0.385722 P\n0.326900 0.354027 0.885722 P\n0.453871 0.771583 0.035117 O\n0.037303 0.339767 0.915329 O\n0.940167 0.695471 0.088343 O\n0.339767 0.037303 0.415329 O\n0.514634 0.155504 0.799452 O\n0.259213 0.869332 0.622213 O\n0.548872 0.223898 0.971394 O\n0.182058 0.719654 0.872008 O\n0.695471 0.940167 0.588343 O\n0.755606 0.519808 0.715621 O\n0.223898 0.548872 0.471394 O\n0.519808 0.755606 0.215621 O\n0.719654 0.182058 0.372008 O\n0.869332 0.259213 0.122213 O\n0.155504 0.514634 0.299452 O\n0.771583 0.453871 0.535117 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.258875991390069,
"density_atomic": 0.08511019105174285,
"volume": 305.48633105750247,
"volume_molar": 7.075698791862459,
"formula_full": "Li4 Mo2 P4 O16",
"formula_reduced": "Li2Mo(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -196.17821313,
"energy_per_atom": -7.5453158896153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.78221313,
"band_gap": 1.6269,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.979000Z",
"spacegroup": 9
},
{
"id": "mp-758672",
"created_at": "2022-09-04T14:47:45.099978Z",
"structure_string": "Li15 Mn2 O12\n1.0\n5.469795 0.000000 0.000000\n0.002079 5.788516 0.000000\n0.038804 0.562541 7.953596\nLi Mn O\n15 2 12\ndirect\n0.008249 0.323407 0.645986 Li\n0.876605 0.738346 0.628971 Li\n0.790435 0.380209 0.911224 Li\n0.804218 0.054929 0.304189 Li\n0.696018 0.436998 0.204318 Li\n0.660209 0.107489 0.595677 Li\n0.625851 0.804831 0.875891 Li\n0.489983 0.805910 0.161386 Li\n0.370925 0.204574 0.099125 Li\n0.338947 0.930878 0.432602 Li\n0.314752 0.523460 0.793037 Li\n0.222225 0.964693 0.721295 Li\n0.150972 0.566243 0.067878 Li\n0.143181 0.277998 0.361848 Li\n0.007512 0.684526 0.345615 Li\n0.503248 0.509867 0.496289 Mn\n0.996479 0.992285 0.004470 Mn\n0.874522 0.000034 0.771739 O\n0.831010 0.695989 0.069106 O\n0.804630 0.342845 0.427464 O\n0.703865 0.145369 0.083098 O\n0.663570 0.805347 0.431410 O\n0.647876 0.516506 0.718353 O\n0.360660 0.502507 0.265384 O\n0.335486 0.211795 0.560612 O\n0.290343 0.824580 0.938762 O\n0.208720 0.669121 0.572314 O\n0.134120 0.297164 0.933659 O\n0.143143 0.999187 0.231787 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.6770475339175324,
"density_atomic": 0.11515854858304157,
"volume": 251.82672373721272,
"volume_molar": 5.22943440508665,
"formula_full": "Li15 Mn2 O12",
"formula_reduced": "Li15Mn2O12",
"formula_anonymous": "A2B12C15",
"energy": -165.08562309,
"energy_per_atom": -5.692607692758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.50562309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.987000Z",
"spacegroup": 1
},
{
"id": "mp-1179937",
"created_at": "2022-09-04T14:47:45.108342Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.822075 0.000000 0.000000\n0.000000 4.744616 0.000000\n0.000000 0.176858 5.825705\nPb Cl F\n2 2 2\ndirect\n0.754291 0.636356 0.740855 Pb\n0.254291 0.363644 0.259145 Pb\n0.254702 0.498759 0.760915 Cl\n0.754702 0.501241 0.239085 Cl\n0.242424 0.870716 0.264816 F\n0.742424 0.129284 0.735184 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 5.399764350075392,
"density_atomic": 0.037284119940337666,
"volume": 160.92642147920472,
"volume_molar": 16.152026035847637,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.95915466,
"energy_per_atom": -4.493192443333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.807154659999995,
"band_gap": 2.6066000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.854000Z",
"spacegroup": 4
},
{
"id": "mp-1228884",
"created_at": "2022-09-04T14:47:45.119277Z",
"structure_string": "Cs2 H6 Se4 O12\n1.0\n5.956592 0.000000 0.000000\n-0.174558 6.728464 0.000000\n-2.562809 -0.423264 9.161334\nCs H Se O\n2 6 4 12\ndirect\n0.885789 0.235286 0.831993 Cs\n0.112662 0.759336 0.165492 Cs\n0.527186 0.010139 0.028452 H\n0.473345 0.517898 0.975733 H\n0.530883 0.522468 0.481124 H\n0.452832 0.007984 0.498645 H\n0.217301 0.292065 0.245648 H\n0.786922 0.706173 0.757449 H\n0.195337 0.261773 0.527403 Se\n0.833993 0.761436 0.481857 Se\n0.599422 0.267966 0.212647 Se\n0.402837 0.749233 0.783362 Se\n0.090290 0.344647 0.355350 O\n0.930521 0.663565 0.649917 O\n0.460608 0.379663 0.594191 O\n0.569330 0.607937 0.403046 O\n0.662131 0.422080 0.092876 O\n0.330189 0.572703 0.901447 O\n0.284655 0.262535 0.155099 O\n0.717124 0.736083 0.845799 O\n0.275952 0.010805 0.484719 O\n0.724429 0.982679 0.514934 O\n0.634024 0.027329 0.133572 O\n0.365538 0.965316 0.867944 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Se",
"density": 3.5261380115882166,
"density_atomic": 0.06536401755745873,
"volume": 367.1744928913315,
"volume_molar": 9.21323533197174,
"formula_full": "Cs2 H6 Se4 O12",
"formula_reduced": "CsH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -129.20973554,
"energy_per_atom": -5.383738980833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.96573554,
"band_gap": 4.1517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.544000Z",
"spacegroup": 1
},
{
"id": "mp-770946",
"created_at": "2022-09-04T14:47:45.143547Z",
"structure_string": "Li5 Mn5 Cr2 O12\n1.0\n4.472340 2.637953 0.000000\n-4.472340 2.637953 0.000000\n0.000000 1.393178 9.808187\nLi Mn Cr O\n5 5 2 12\ndirect\n0.838119 0.666214 0.757202 Li\n0.677331 0.851654 0.239125 Li\n0.333786 0.161881 0.242798 Li\n0.148346 0.322669 0.760875 Li\n0.082744 0.917256 0.000000 Li\n0.919066 0.080934 0.500000 Mn\n0.003939 0.511998 0.242844 Mn\n0.488002 0.996061 0.757156 Mn\n0.582129 0.417871 0.500000 Mn\n0.420190 0.579810 0.000000 Mn\n0.751481 0.248519 0.000000 Cr\n0.250501 0.749499 0.500000 Cr\n0.030925 0.224462 0.125983 O\n0.775538 0.969075 0.874017 O\n0.895337 0.398491 0.616876 O\n0.601509 0.104663 0.383124 O\n0.702984 0.530445 0.119685 O\n0.469555 0.297016 0.880315 O\n0.545603 0.727588 0.618618 O\n0.272412 0.454397 0.381382 O\n0.398363 0.877178 0.111793 O\n0.122822 0.601637 0.888206 O\n0.219629 0.030311 0.625532 O\n0.969689 0.780371 0.374468 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.3436690554171244,
"density_atomic": 0.10370283823110162,
"volume": 231.4305028616096,
"volume_molar": 5.807112768292482,
"formula_full": "Li5 Mn5 Cr2 O12",
"formula_reduced": "Li5Mn5Cr2O12",
"formula_anonymous": "A2B5C5D12",
"energy": -186.13349373,
"energy_per_atom": -7.75556223875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.55149373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9969916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.834000Z",
"spacegroup": 5
},
{
"id": "mp-532626",
"created_at": "2022-09-04T14:47:55.312216Z",
"structure_string": "Nd1 Al6 Si30 N45 O3\n1.0\n-7.872321 0.000000 0.000000\n3.892346 6.863870 0.000000\n-0.033255 -0.087977 -17.140951\nNd Al Si N O\n1 6 30 45 3\ndirect\n0.673556 0.343873 0.269616 Nd\n0.097441 0.514660 0.283666 Al\n0.927323 0.433837 0.105877 Al\n0.916666 0.431983 0.450046 Al\n0.913767 0.747184 0.679923 Al\n0.925069 0.754530 0.350292 Al\n0.914416 0.747510 0.012702 Al\n0.169618 0.240596 0.848200 Si\n0.168567 0.241039 0.519862 Si\n0.169105 0.242551 0.181847 Si\n0.082291 0.516332 0.944266 Si\n0.087538 0.518655 0.616395 Si\n0.088655 0.828120 0.846286 Si\n0.088812 0.827335 0.514761 Si\n0.081154 0.824445 0.180151 Si\n0.485893 0.568828 0.943762 Si\n0.488578 0.568237 0.613464 Si\n0.486724 0.582040 0.280852 Si\n0.428126 0.917636 0.942818 Si\n0.431495 0.919412 0.612667 Si\n0.424806 0.914594 0.279333 Si\n0.253445 0.167576 0.682773 Si\n0.245172 0.173289 0.352197 Si\n0.247801 0.167802 0.014039 Si\n0.515115 0.084573 0.778624 Si\n0.512248 0.083765 0.449032 Si\n0.508499 0.079984 0.108889 Si\n0.744433 0.909321 0.847423 Si\n0.745182 0.910596 0.516890 Si\n0.747489 0.916694 0.180282 Si\n0.836893 0.088131 0.682062 Si\n0.835271 0.088625 0.011223 Si\n0.831175 0.084143 0.351507 Si\n0.569002 0.487994 0.777820 Si\n0.562994 0.485492 0.447958 Si\n0.563454 0.489736 0.108142 Si\n0.914217 0.434090 0.775671 Si\n0.309991 0.319716 0.932149 N\n0.317105 0.319161 0.601062 N\n0.321340 0.325251 0.267080 N\n0.004878 0.678515 0.925822 N\n0.005012 0.675199 0.594367 N\n0.989822 0.669394 0.259595 N\n0.330752 0.666061 0.957486 N\n0.335531 0.667902 0.627989 N\n0.347831 0.681514 0.303373 N\n0.006834 0.013566 0.681092 N\n0.003085 0.014341 0.347717 N\n0.998030 0.997951 0.183075 N\n0.002950 0.012027 0.013520 N\n0.609040 0.653813 0.853712 N\n0.608229 0.655417 0.522044 N\n0.608746 0.655168 0.189145 N\n0.347277 0.961521 0.853536 N\n0.346696 0.959827 0.523230 N\n0.347481 0.963795 0.190005 N\n0.392135 0.046991 0.688493 N\n0.396883 0.059760 0.353624 N\n0.390148 0.048265 0.019377 N\n0.318902 0.312691 0.768063 N\n0.308733 0.319608 0.435676 N\n0.314394 0.313249 0.100351 N\n0.676871 0.989341 0.931948 N\n0.681982 0.996116 0.600749 N\n0.680590 0.007567 0.265170 N\n0.690241 0.008885 0.766784 N\n0.681861 0.000330 0.434864 N\n0.688923 0.010415 0.098996 N\n0.997782 0.995256 0.847321 N\n0.668259 0.334190 0.796977 N\n0.652396 0.329663 0.465314 N\n0.657542 0.331610 0.131504 N\n0.644443 0.592952 0.354180 N\n0.643600 0.602787 0.689063 N\n0.640387 0.602729 0.020545 N\n0.955174 0.346124 0.688011 N\n0.931404 0.331841 0.352208 N\n0.951812 0.340192 0.011140 N\n0.008693 0.678286 0.766572 N\n0.018880 0.690250 0.433702 N\n0.013520 0.690783 0.098696 N\n0.997926 0.995860 0.516192 N\n0.044250 0.382284 0.851271 O\n0.046966 0.375721 0.529412 O\n0.049353 0.374240 0.188015 O\n",
"nsites": 85,
"nelements": 5,
"elements": [
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 3.275517471844872,
"density_atomic": 0.09177241668407239,
"volume": 926.2042242236411,
"volume_molar": 6.562037895036903,
"formula_full": "Nd1 Al6 Si30 N45 O3",
"formula_reduced": "NdAl6Si30(N15O)3",
"formula_anonymous": "AB3C6D30E45",
"energy": -699.4454504,
"energy_per_atom": -8.228770004705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.1394504000001,
"band_gap": 2.9631000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.658000Z",
"spacegroup": 1
},
{
"id": "mp-16730",
"created_at": "2022-09-04T14:47:55.313241Z",
"structure_string": "Mo1 N1\n1.0\n0.000000 2.178464 2.178464\n2.178464 0.000000 2.178464\n2.178464 2.178464 0.000000\nMo N\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.829785189721948,
"density_atomic": 0.09672724931524956,
"volume": 20.67669673394392,
"volume_molar": 6.225898909182129,
"formula_full": "Mo1 N1",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -19.47524726,
"energy_per_atom": -9.73762363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.11424726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.374000Z",
"spacegroup": 225
},
{
"id": "mp-780460",
"created_at": "2022-09-04T14:47:55.325724Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.786817 0.000000 0.000000\n-1.523099 8.037341 0.000000\n-2.392535 -3.713112 8.023102\nLi Mn B O\n2 6 6 18\ndirect\n0.150786 0.835393 0.218653 Li\n0.505143 0.173882 0.892970 Li\n0.578858 0.826803 0.800350 Mn\n0.762919 0.506928 0.847907 Mn\n0.078604 0.821643 0.546144 Mn\n0.903447 0.149754 0.479139 Mn\n0.228797 0.479219 0.118784 Mn\n0.454563 0.184634 0.211656 Mn\n0.433987 0.175387 0.553098 B\n0.908234 0.155465 0.128365 B\n0.772531 0.520295 0.203683 B\n0.222560 0.474974 0.771274 B\n0.119420 0.864204 0.895091 B\n0.540351 0.812125 0.449413 B\n0.793004 0.089498 0.961261 O\n0.412816 0.791312 0.555225 O\n0.160170 0.269254 0.208257 O\n0.528826 0.254181 0.723584 O\n0.189071 0.050941 0.462874 O\n0.896260 0.575618 0.110915 O\n0.240563 0.924975 0.801131 O\n0.469035 0.595351 0.853230 O\n0.862828 0.594835 0.373342 O\n0.126746 0.393500 0.602534 O\n0.547507 0.371684 0.118423 O\n0.775645 0.129193 0.230498 O\n0.083224 0.449938 0.869489 O\n0.794785 0.927705 0.531901 O\n0.430876 0.744129 0.283517 O\n0.891808 0.723775 0.807930 O\n0.579452 0.203054 0.459739 O\n0.222463 0.932662 0.064785 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.0987880236507332,
"density_atomic": 0.08575422406410076,
"volume": 373.15946064744514,
"volume_molar": 7.0225587435768615,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.67974224,
"energy_per_atom": -8.271241945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.30574224,
"band_gap": 0.248,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.000792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.463000Z",
"spacegroup": 1
},
{
"id": "mp-779404",
"created_at": "2022-09-04T14:47:55.321671Z",
"structure_string": "Li12 Cr8 As12 O48\n1.0\n-6.068257 6.068257 6.068257\n6.068257 -6.068257 6.068257\n6.068257 6.068257 -6.068257\nLi Cr As O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.125000 0.250000 Li\n0.250000 0.375000 0.125000 Li\n0.875000 0.750000 0.625000 Li\n0.375000 0.750000 0.125000 Li\n0.125000 0.250000 0.375000 Li\n0.625000 0.250000 0.875000 Li\n0.750000 0.625000 0.875000 Li\n0.625000 0.875000 0.750000 Li\n0.125000 0.375000 0.750000 Li\n0.250000 0.875000 0.625000 Li\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.875000 0.250000 0.125000 As\n0.625000 0.375000 0.250000 As\n0.875000 0.125000 0.750000 As\n0.750000 0.375000 0.625000 As\n0.750000 0.875000 0.125000 As\n0.625000 0.750000 0.375000 As\n0.375000 0.250000 0.625000 As\n0.250000 0.625000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.125000 0.875000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.125000 0.750000 0.875000 As\n0.897189 0.017501 0.312558 O\n0.879688 0.397189 0.084631 O\n0.915369 0.295057 0.312558 O\n0.915369 0.120312 0.602811 O\n0.584631 0.187442 0.204943 O\n0.982499 0.687442 0.102811 O\n0.620312 0.415369 0.102811 O\n0.204943 0.120312 0.017501 O\n0.704943 0.687442 0.084631 O\n0.602811 0.187442 0.482499 O\n0.897189 0.379688 0.584631 O\n0.687442 0.084631 0.704943 O\n0.120312 0.017501 0.204943 O\n0.812558 0.517501 0.397189 O\n0.482499 0.379688 0.295057 O\n0.482499 0.602811 0.187442 O\n0.017501 0.204943 0.120312 O\n0.415369 0.102811 0.620312 O\n0.687442 0.102811 0.982499 O\n0.379688 0.295057 0.482499 O\n0.812558 0.795057 0.415369 O\n0.704943 0.517501 0.620312 O\n0.602811 0.915369 0.120312 O\n0.795057 0.415369 0.812558 O\n0.295057 0.482499 0.379688 O\n0.397189 0.084631 0.879688 O\n0.204943 0.584631 0.187442 O\n0.187442 0.204943 0.584631 O\n0.620312 0.704943 0.517501 O\n0.312558 0.897189 0.017501 O\n0.584631 0.897189 0.379688 O\n0.982499 0.795057 0.879688 O\n0.517501 0.397189 0.812558 O\n0.517501 0.620312 0.704943 O\n0.879688 0.982499 0.795057 O\n0.312558 0.915369 0.295057 O\n0.187442 0.482499 0.602811 O\n0.102811 0.620312 0.415369 O\n0.397189 0.812558 0.517501 O\n0.295057 0.312558 0.915369 O\n0.795057 0.879688 0.982499 O\n0.379688 0.584631 0.897189 O\n0.084631 0.879688 0.397189 O\n0.415369 0.812558 0.795057 O\n0.017501 0.312558 0.897189 O\n0.084631 0.704943 0.687442 O\n0.120312 0.602811 0.915369 O\n0.102811 0.982499 0.687442 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-Li-O",
"density": 4.024519583394799,
"density_atomic": 0.0895031044061133,
"volume": 893.8237453419079,
"volume_molar": 6.728415511349204,
"formula_full": "Li12 Cr8 As12 O48",
"formula_reduced": "Li3Cr2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -559.57441969,
"energy_per_atom": -6.994680246125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.60641969000005,
"band_gap": 2.6701999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0028743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.183000Z",
"spacegroup": 230
},
{
"id": "mp-1180619",
"created_at": "2022-09-04T14:47:55.338079Z",
"structure_string": "Li1 O1\n1.0\n2.538121 0.000000 0.000000\n0.000000 2.538121 0.000000\n0.000000 0.000000 2.538121\nLi O\n1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 2.3297703638583824,
"density_atomic": 0.12231874836079697,
"volume": 16.35072322765034,
"volume_molar": 4.923317840235594,
"formula_full": "Li1 O1",
"formula_reduced": "LiO",
"formula_anonymous": "AB",
"energy": -9.5791606,
"energy_per_atom": -4.7895803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.8921606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.857000Z",
"spacegroup": 221
}
]
}