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=total_magnetization&page=10382",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10380",
"results": [
{
"id": "mp-561736",
"created_at": "2022-09-04T14:41:33.182815Z",
"structure_string": "Co4 P12 H48 N4 O28\n1.0\n15.177888 0.000000 0.000000\n0.000000 7.474404 0.000000\n0.000000 4.513762 8.822701\nCo P H N O\n4 12 48 4 28\ndirect\n0.171829 0.994259 0.902659 Co\n0.328171 0.994259 0.402659 Co\n0.828171 0.005741 0.097341 Co\n0.671829 0.005741 0.597341 Co\n0.427150 0.425184 0.271823 P\n0.170551 0.770391 0.301974 P\n0.572850 0.574816 0.728177 P\n0.346915 0.101998 0.045166 P\n0.670551 0.229609 0.198026 P\n0.927150 0.574816 0.228177 P\n0.153085 0.101998 0.545166 P\n0.829449 0.229609 0.698026 P\n0.653085 0.898002 0.954834 P\n0.846915 0.898002 0.454834 P\n0.072850 0.425184 0.771823 P\n0.329449 0.770391 0.801974 P\n0.429929 0.189958 0.984723 H\n0.532047 0.621098 0.837308 H\n0.190548 0.535360 0.040361 H\n0.345902 0.514003 0.203621 H\n0.467953 0.378902 0.162692 H\n0.188671 0.320058 0.210582 H\n0.636291 0.107316 0.885992 H\n0.004598 0.843886 0.955523 H\n0.112228 0.908503 0.317733 H\n0.906813 0.559193 0.864900 H\n0.504598 0.156114 0.544477 H\n0.863709 0.107316 0.385992 H\n0.995402 0.156114 0.044477 H\n0.612228 0.091497 0.182267 H\n0.811329 0.679942 0.789418 H\n0.372501 0.582174 0.883200 H\n0.809452 0.464640 0.959639 H\n0.387772 0.908503 0.817733 H\n0.887772 0.091497 0.682267 H\n0.154098 0.514003 0.703621 H\n0.872501 0.417826 0.616800 H\n0.570071 0.810042 0.015277 H\n0.852804 0.678915 0.948632 H\n0.454006 0.760012 0.347850 H\n0.654098 0.485997 0.796379 H\n0.352804 0.321085 0.551368 H\n0.070071 0.189958 0.484723 H\n0.136291 0.892684 0.614008 H\n0.545994 0.239988 0.652150 H\n0.954006 0.239988 0.152150 H\n0.845902 0.485997 0.296379 H\n0.690548 0.464640 0.459639 H\n0.495402 0.843886 0.455523 H\n0.967953 0.621098 0.337308 H\n0.311329 0.320058 0.710582 H\n0.032047 0.378902 0.662692 H\n0.688671 0.679942 0.289418 H\n0.406813 0.440807 0.635100 H\n0.309452 0.535360 0.540361 H\n0.593187 0.559193 0.364900 H\n0.127499 0.582174 0.383200 H\n0.929929 0.810042 0.515277 H\n0.093187 0.440807 0.135100 H\n0.045994 0.760012 0.847850 H\n0.627499 0.417826 0.116800 H\n0.147196 0.321085 0.051368 H\n0.647196 0.678915 0.448632 H\n0.363709 0.892684 0.114008 H\n0.155528 0.405624 0.109232 N\n0.844472 0.594376 0.890768 N\n0.344472 0.405624 0.609232 N\n0.655528 0.594376 0.390768 N\n0.408653 0.227908 0.415876 O\n0.214797 0.156359 0.409799 O\n0.908653 0.772092 0.084124 O\n0.517466 0.420456 0.706317 O\n0.982534 0.420456 0.206317 O\n0.051542 0.868385 0.879738 O\n0.591347 0.772092 0.584124 O\n0.824997 0.184517 0.863111 O\n0.285203 0.156359 0.909799 O\n0.714797 0.843641 0.090201 O\n0.324997 0.815483 0.636889 O\n0.744155 0.241521 0.612242 O\n0.482534 0.579544 0.293683 O\n0.948458 0.131615 0.120262 O\n0.319477 0.165078 0.165240 O\n0.180523 0.165078 0.665240 O\n0.551542 0.131615 0.620262 O\n0.448458 0.868385 0.379738 O\n0.017466 0.579544 0.793683 O\n0.680523 0.834922 0.834760 O\n0.244155 0.758479 0.887758 O\n0.755845 0.241521 0.112242 O\n0.819477 0.834922 0.334760 O\n0.175003 0.815483 0.136889 O\n0.255845 0.758479 0.387758 O\n0.091347 0.227908 0.915876 O\n0.675003 0.184517 0.363111 O\n0.785203 0.843641 0.590201 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 1.9241818557561285,
"density_atomic": 0.09591394622473426,
"volume": 1000.897197734562,
"volume_molar": 6.278691469840714,
"formula_full": "Co4 P12 H48 N4 O28",
"formula_reduced": "CoP3H12NO7",
"formula_anonymous": "ABC3D7E12",
"energy": -538.44473115,
"energy_per_atom": -5.608799282812501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.2127311500001,
"band_gap": 3.0849,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9992721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.555000Z",
"spacegroup": 14
},
{
"id": "mp-1207693",
"created_at": "2022-09-04T14:41:50.745287Z",
"structure_string": "Yb12 Al12 Cr8 O48\n1.0\n-6.075163 6.075163 6.075163\n6.075163 -6.075163 6.075163\n6.075163 6.075163 -6.075163\nYb Al Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Yb\n0.750000 0.625000 0.875000 Yb\n0.750000 0.125000 0.375000 Yb\n0.125000 0.250000 0.375000 Yb\n0.375000 0.750000 0.125000 Yb\n0.250000 0.875000 0.625000 Yb\n0.875000 0.750000 0.625000 Yb\n0.625000 0.250000 0.875000 Yb\n0.375000 0.125000 0.250000 Yb\n0.625000 0.875000 0.750000 Yb\n0.125000 0.375000 0.750000 Yb\n0.875000 0.625000 0.250000 Yb\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.483059 0.384327 0.302932 O\n0.516941 0.615673 0.697068 O\n0.581395 0.180127 0.197068 O\n0.918605 0.115673 0.598732 O\n0.302932 0.483059 0.384327 O\n0.319873 0.918605 0.302932 O\n0.418605 0.819873 0.802932 O\n0.081395 0.884327 0.401268 O\n0.697068 0.516941 0.615673 O\n0.680127 0.081395 0.697068 O\n0.016941 0.319873 0.901268 O\n0.197068 0.581395 0.180127 O\n0.115673 0.016941 0.197068 O\n0.983059 0.680127 0.098732 O\n0.802932 0.418605 0.819873 O\n0.884327 0.983059 0.802932 O\n0.598732 0.918605 0.115673 O\n0.180127 0.483059 0.598732 O\n0.401268 0.081395 0.884327 O\n0.819873 0.516941 0.401268 O\n0.901268 0.016941 0.319873 O\n0.384327 0.581395 0.901268 O\n0.098732 0.983059 0.680127 O\n0.615673 0.418605 0.098732 O\n0.384327 0.302932 0.483059 O\n0.581395 0.901268 0.384327 O\n0.615673 0.697068 0.516941 O\n0.418605 0.098732 0.615673 O\n0.115673 0.598732 0.918605 O\n0.016941 0.197068 0.115673 O\n0.884327 0.401268 0.081395 O\n0.983059 0.802932 0.884327 O\n0.319873 0.901268 0.016941 O\n0.918605 0.302932 0.319873 O\n0.680127 0.098732 0.983059 O\n0.081395 0.697068 0.680127 O\n0.180127 0.197068 0.581395 O\n0.483059 0.598732 0.180127 O\n0.819873 0.802932 0.418605 O\n0.516941 0.401268 0.819873 O\n0.302932 0.319873 0.918605 O\n0.697068 0.680127 0.081395 O\n0.197068 0.115673 0.016941 O\n0.802932 0.884327 0.983059 O\n0.901268 0.384327 0.581395 O\n0.098732 0.615673 0.418605 O\n0.598732 0.180127 0.483059 O\n0.401268 0.819873 0.516941 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Yb",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O-Yb",
"density": 6.636014878135036,
"density_atomic": 0.08919822070280006,
"volume": 896.8788768393973,
"volume_molar": 6.7514135512469435,
"formula_full": "Yb12 Al12 Cr8 O48",
"formula_reduced": "Yb3Al3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -622.68611892,
"energy_per_atom": -7.7835764865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.71811892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.094000Z",
"spacegroup": 230
},
{
"id": "mp-1208965",
"created_at": "2022-09-04T14:39:12.801887Z",
"structure_string": "Sm2 S6 N6 O18\n1.0\n4.930420 -8.539738 0.000000\n4.930420 8.539738 0.000000\n0.000000 0.000000 5.797041\nSm S N O\n2 6 6 18\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.086704 0.400846 0.250000 S\n0.913296 0.599154 0.750000 S\n0.599154 0.685858 0.250000 S\n0.400846 0.314142 0.750000 S\n0.314142 0.913296 0.250000 S\n0.685858 0.086704 0.750000 S\n0.144714 0.269263 0.250000 N\n0.855286 0.730737 0.750000 N\n0.730737 0.875451 0.250000 N\n0.269263 0.124549 0.750000 N\n0.124549 0.855286 0.250000 N\n0.875451 0.144714 0.750000 N\n0.394842 0.084449 0.250000 O\n0.605158 0.915551 0.750000 O\n0.915551 0.310394 0.250000 O\n0.084449 0.689606 0.750000 O\n0.689606 0.605158 0.250000 O\n0.310394 0.394842 0.750000 O\n0.151978 0.494137 0.039962 O\n0.848022 0.505863 0.960038 O\n0.505863 0.657841 0.039962 O\n0.848022 0.505863 0.539962 O\n0.494137 0.342159 0.960038 O\n0.151978 0.494137 0.460038 O\n0.342159 0.848022 0.039962 O\n0.494137 0.342159 0.539962 O\n0.657841 0.151978 0.960038 O\n0.505863 0.657841 0.460038 O\n0.657841 0.151978 0.539962 O\n0.342159 0.848022 0.460038 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sm",
"S",
"N",
"O"
],
"chemical_system": "N-O-S-Sm",
"density": 2.942865121046932,
"density_atomic": 0.06555187939520878,
"volume": 488.1629679459487,
"volume_molar": 9.186831583718348,
"formula_full": "Sm2 S6 N6 O18",
"formula_reduced": "SmS3(NO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -211.87290822,
"energy_per_atom": -6.621028381875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.34090822,
"band_gap": 1.782,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9992922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.131000Z",
"spacegroup": 176
},
{
"id": "mp-19465",
"created_at": "2022-09-04T14:40:40.328633Z",
"structure_string": "Ho4 Co4 B20 O40\n1.0\n7.658238 0.000000 0.000000\n0.000000 8.595802 0.000000\n0.000000 7.961423 9.415375\nHo Co B O\n4 4 20 40\ndirect\n0.314623 0.940569 0.743819 Ho\n0.814623 0.059431 0.756181 Ho\n0.685377 0.059431 0.256181 Ho\n0.185377 0.940569 0.243819 Ho\n0.097424 0.470756 0.630344 Co\n0.597424 0.529244 0.869656 Co\n0.902576 0.529244 0.369656 Co\n0.402576 0.470756 0.130344 Co\n0.187313 0.524276 0.910181 B\n0.687313 0.475724 0.589819 B\n0.812687 0.475724 0.089819 B\n0.312687 0.524276 0.410181 B\n0.896898 0.848946 0.488544 B\n0.396898 0.151054 0.011456 B\n0.103102 0.151054 0.511456 B\n0.603102 0.848946 0.988544 B\n0.967758 0.280654 0.942119 B\n0.467758 0.719346 0.557881 B\n0.032242 0.719346 0.057881 B\n0.532242 0.280654 0.442119 B\n0.175741 0.083259 0.898730 B\n0.675741 0.916741 0.601270 B\n0.824259 0.916741 0.101270 B\n0.324259 0.083259 0.398730 B\n0.927735 0.665040 0.750894 B\n0.427735 0.334960 0.749106 B\n0.072265 0.334960 0.249106 B\n0.572265 0.665040 0.250894 B\n0.056820 0.113375 0.632219 O\n0.556820 0.886625 0.867781 O\n0.943180 0.886625 0.367781 O\n0.443180 0.113375 0.132219 O\n0.847025 0.419926 0.571527 O\n0.347025 0.580074 0.928473 O\n0.152975 0.580074 0.428473 O\n0.652975 0.419926 0.071527 O\n0.123401 0.330494 0.989837 O\n0.623401 0.669506 0.510163 O\n0.876599 0.669506 0.010163 O\n0.376599 0.330494 0.489837 O\n0.266784 0.025461 0.024825 O\n0.766784 0.974539 0.475175 O\n0.733216 0.974539 0.975175 O\n0.233216 0.025461 0.524825 O\n0.111545 0.900790 0.922699 O\n0.611545 0.099210 0.577301 O\n0.888455 0.099210 0.077301 O\n0.388455 0.900790 0.422699 O\n0.030317 0.232516 0.850711 O\n0.530317 0.767484 0.649289 O\n0.969683 0.767484 0.149289 O\n0.469683 0.232516 0.350711 O\n0.852371 0.459754 0.857284 O\n0.352371 0.540246 0.642716 O\n0.147629 0.540246 0.142716 O\n0.647629 0.459754 0.357284 O\n0.093619 0.689176 0.798437 O\n0.593619 0.310824 0.701563 O\n0.906381 0.310824 0.201563 O\n0.406381 0.689176 0.298437 O\n0.968406 0.695944 0.619058 O\n0.468406 0.304056 0.880942 O\n0.031594 0.304056 0.380942 O\n0.531594 0.695944 0.119058 O\n0.797841 0.814053 0.723748 O\n0.297841 0.185947 0.776252 O\n0.202159 0.185947 0.276252 O\n0.702159 0.814053 0.223748 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ho",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Ho-O",
"density": 4.692924437470215,
"density_atomic": 0.10971247905996752,
"volume": 619.8018728829563,
"volume_molar": 5.48902076737175,
"formula_full": "Ho4 Co4 B20 O40",
"formula_reduced": "HoCo(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -573.8221790900001,
"energy_per_atom": -8.438561457205884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.79017909,
"band_gap": 3.5892000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.455000Z",
"spacegroup": 14
},
{
"id": "mp-1174175",
"created_at": "2022-09-04T14:41:23.578019Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n1.538626 9.775876 0.000000\n-1.538626 9.775876 0.000000\n0.000000 0.178656 5.033148\nLi Mn Co O\n4 3 1 8\ndirect\n0.376145 0.376145 0.873289 Li\n0.623855 0.623855 0.126711 Li\n0.874874 0.874874 0.374453 Li\n0.125126 0.125126 0.625547 Li\n0.249804 0.249804 0.249656 Mn\n0.500000 0.500000 0.500000 Mn\n0.750196 0.750196 0.750344 Mn\n0.000000 0.000000 0.000000 Co\n0.556153 0.556153 0.807992 O\n0.807858 0.807858 0.053117 O\n0.057510 0.057510 0.301836 O\n0.307932 0.307932 0.552016 O\n0.192142 0.192142 0.946883 O\n0.443847 0.443847 0.192008 O\n0.692068 0.692068 0.447984 O\n0.942490 0.942490 0.698164 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1620750069453285,
"density_atomic": 0.10567239116192087,
"volume": 151.4113556442888,
"volume_molar": 5.698878102202048,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.75111078,
"energy_per_atom": -7.10944442375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.61311078,
"band_gap": 0.2755000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.921000Z",
"spacegroup": 12
},
{
"id": "mp-1042530",
"created_at": "2022-09-04T14:41:29.342461Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n1.661605 7.111004 0.000000\n-1.661605 7.111004 0.000000\n0.000000 5.654147 8.055281\nCa Mo O\n2 4 8\ndirect\n0.660426 0.660426 0.822766 Ca\n0.339574 0.339574 0.177234 Ca\n0.363314 0.363314 0.831032 Mo\n0.861879 0.861879 0.471082 Mo\n0.138121 0.138121 0.528918 Mo\n0.636686 0.636686 0.168968 Mo\n0.132258 0.132258 0.308307 O\n0.546268 0.546268 0.697116 O\n0.453732 0.453732 0.302884 O\n0.867742 0.867742 0.691693 O\n0.835158 0.835158 0.008381 O\n0.240867 0.240867 0.625157 O\n0.164842 0.164842 0.991619 O\n0.759133 0.759133 0.374843 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O",
"density": 5.163405716349635,
"density_atomic": 0.07354592791930369,
"volume": 190.35724201292462,
"volume_molar": 8.18827218633727,
"formula_full": "Ca2 Mo4 O8",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -117.32018506,
"energy_per_atom": -8.38001321857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.01618506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.045000Z",
"spacegroup": 12
},
{
"id": "mp-559723",
"created_at": "2022-09-04T14:44:11.201243Z",
"structure_string": "Cr4 B2 P6 O24\n1.0\n4.043003 -7.002687 0.000000\n4.043003 7.002687 0.000000\n0.000000 0.000000 7.527778\nCr B P O\n4 2 6 24\ndirect\n0.666667 0.333333 0.561688 Cr\n0.333333 0.666667 0.438312 Cr\n0.333333 0.666667 0.061688 Cr\n0.666667 0.333333 0.938312 Cr\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n0.685274 0.049570 0.250000 P\n0.049570 0.364296 0.750000 P\n0.314726 0.950430 0.750000 P\n0.635704 0.685274 0.750000 P\n0.950430 0.635704 0.250000 P\n0.364296 0.314726 0.250000 P\n0.863303 0.811096 0.750000 O\n0.947793 0.136697 0.750000 O\n0.272458 0.836406 0.924974 O\n0.163594 0.436052 0.924974 O\n0.811096 0.947793 0.250000 O\n0.436052 0.272458 0.424974 O\n0.163594 0.436052 0.575026 O\n0.396366 0.522436 0.250000 O\n0.436052 0.272458 0.075026 O\n0.563948 0.727542 0.575026 O\n0.477564 0.873930 0.250000 O\n0.873930 0.396366 0.750000 O\n0.522436 0.126070 0.750000 O\n0.272458 0.836406 0.575026 O\n0.836406 0.563948 0.424974 O\n0.836406 0.563948 0.075026 O\n0.052207 0.863303 0.250000 O\n0.188904 0.052207 0.750000 O\n0.563948 0.727542 0.924974 O\n0.727542 0.163594 0.424974 O\n0.603634 0.477564 0.750000 O\n0.126070 0.603634 0.250000 O\n0.136697 0.188904 0.250000 O\n0.727542 0.163594 0.075026 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cr",
"B",
"P",
"O"
],
"chemical_system": "B-Cr-O-P",
"density": 3.114343026628351,
"density_atomic": 0.08445724751060939,
"volume": 426.2511632939226,
"volume_molar": 7.1304014013048524,
"formula_full": "Cr4 B2 P6 O24",
"formula_reduced": "Cr2B(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -298.50920614999995,
"energy_per_atom": -8.291922393055554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.02520615,
"band_gap": 3.0596999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9993027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.932000Z",
"spacegroup": 176
},
{
"id": "mp-766584",
"created_at": "2022-09-04T14:39:26.880604Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.534964 0.000000 0.000000\n0.000000 9.692536 0.000000\n0.000000 4.520805 8.624096\nLi V P C O\n12 4 4 4 28\ndirect\n0.248056 0.437213 0.889674 Li\n0.251944 0.937213 0.889674 Li\n0.478656 0.271868 0.703176 Li\n0.021344 0.771868 0.703176 Li\n0.734754 0.071857 0.628931 Li\n0.765246 0.571857 0.628931 Li\n0.234754 0.428143 0.371069 Li\n0.265246 0.928143 0.371069 Li\n0.978656 0.228132 0.296824 Li\n0.521344 0.728132 0.296824 Li\n0.748056 0.062787 0.110326 Li\n0.751944 0.562787 0.110326 Li\n0.981205 0.235518 0.752272 V\n0.518795 0.735518 0.752272 V\n0.481205 0.264482 0.247728 V\n0.018795 0.764482 0.247728 V\n0.257740 0.063208 0.591447 P\n0.242260 0.563208 0.591447 P\n0.757740 0.436792 0.408553 P\n0.742260 0.936792 0.408553 P\n0.739126 0.394063 0.946347 C\n0.760874 0.894063 0.946347 C\n0.239126 0.105937 0.053653 C\n0.260874 0.605937 0.053653 C\n0.788671 0.036000 0.923617 O\n0.711329 0.536000 0.923617 O\n0.230587 0.219822 0.910920 O\n0.773429 0.363359 0.833718 O\n0.269413 0.719822 0.910920 O\n0.726571 0.863359 0.833718 O\n0.058090 0.060786 0.680066 O\n0.433593 0.081118 0.687270 O\n0.066407 0.581118 0.687270 O\n0.441910 0.560786 0.680066 O\n0.746370 0.305877 0.578841 O\n0.220827 0.402632 0.590729 O\n0.753630 0.805877 0.578841 O\n0.279173 0.902632 0.590729 O\n0.720827 0.097368 0.409271 O\n0.246370 0.194123 0.421159 O\n0.779173 0.597368 0.409271 O\n0.253630 0.694123 0.421159 O\n0.933593 0.418882 0.312730 O\n0.558089 0.439214 0.319934 O\n0.941910 0.939214 0.319934 O\n0.566407 0.918882 0.312730 O\n0.273429 0.136641 0.166282 O\n0.730587 0.280178 0.089080 O\n0.226571 0.636641 0.166282 O\n0.769413 0.780178 0.089080 O\n0.288671 0.464000 0.076383 O\n0.211329 0.964000 0.076383 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.757097646903641,
"density_atomic": 0.0951939042446029,
"volume": 546.2534645746309,
"volume_molar": 6.326183181357887,
"formula_full": "Li12 V4 P4 C4 O28",
"formula_reduced": "Li3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -381.89442769,
"energy_per_atom": -7.344123609423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.85842769,
"band_gap": 3.2087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 14
},
{
"id": "mp-1176807",
"created_at": "2022-09-04T14:39:48.029423Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.764058 4.080861 -0.175728\n-4.763374 4.079918 0.172161\n-0.053895 4.074767 13.014069\nLi Cr P O\n4 4 8 28\ndirect\n0.212930 0.607922 0.663248 Li\n0.771984 0.878083 0.836708 Li\n0.233162 0.126785 0.159717 Li\n0.788147 0.392443 0.336382 Li\n0.415301 0.996713 0.359015 Cr\n0.144064 0.228854 0.858177 Cr\n0.854932 0.774228 0.139849 Cr\n0.587835 0.004192 0.639212 Cr\n0.267791 0.763036 0.865569 P\n0.348785 0.672869 0.089759 P\n0.263053 0.441615 0.408174 P\n0.874501 0.866198 0.366053 P\n0.128827 0.136179 0.632124 P\n0.740048 0.560529 0.589617 P\n0.649896 0.330826 0.908310 P\n0.731412 0.239004 0.132326 P\n0.083363 0.896398 0.885301 O\n0.185175 0.822332 0.119555 O\n0.282462 0.972260 0.611919 O\n0.472723 0.912037 0.787890 O\n0.082462 0.442570 0.351203 O\n0.180127 0.558097 0.830336 O\n0.344070 0.681172 0.969020 O\n0.374593 0.673816 0.415850 O\n0.588439 0.790449 0.083425 O\n0.291115 0.434973 0.146042 O\n0.147756 0.314431 0.528507 O\n0.559851 0.693719 0.619028 O\n0.888868 0.013377 0.668651 O\n0.202031 0.264816 0.709287 O\n0.801078 0.738944 0.288534 O\n0.114446 0.988680 0.330292 O\n0.442284 0.307854 0.378162 O\n0.854680 0.686175 0.469228 O\n0.706718 0.569339 0.852998 O\n0.410994 0.212594 0.913834 O\n0.630632 0.327122 0.582515 O\n0.651567 0.320110 0.029639 O\n0.815684 0.443649 0.168531 O\n0.920474 0.562640 0.646741 O\n0.528416 0.086244 0.210206 O\n0.720989 0.030197 0.386507 O\n0.814240 0.182579 0.878027 O\n0.917012 0.107816 0.111101 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0574414198300106,
"density_atomic": 0.08696985566393868,
"volume": 505.92242178739446,
"volume_molar": 6.924400085554046,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -341.2673201,
"energy_per_atom": -7.756075456818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.0353201,
"band_gap": 1.8577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.692000Z",
"spacegroup": 15
},
{
"id": "mp-758128",
"created_at": "2022-09-04T14:40:01.609432Z",
"structure_string": "Na4 Co4 H8 C12 O28\n1.0\n15.795507 0.000000 0.000000\n0.000000 5.923453 0.000000\n0.000000 1.231114 6.957675\nNa Co H C O\n4 4 8 12 28\ndirect\n0.316709 0.967266 0.692406 Na\n0.183291 0.967266 0.192406 Na\n0.816709 0.032734 0.807594 Na\n0.683291 0.032734 0.307594 Na\n0.100461 0.772050 0.782904 Co\n0.399539 0.772050 0.282904 Co\n0.600461 0.227950 0.717096 Co\n0.899539 0.227950 0.217096 Co\n0.471670 0.675040 0.637787 H\n0.380849 0.547925 0.641297 H\n0.028330 0.675040 0.137787 H\n0.880849 0.452075 0.858703 H\n0.119151 0.547925 0.141297 H\n0.971670 0.324960 0.862213 H\n0.619151 0.452075 0.358703 H\n0.528330 0.324960 0.362213 H\n0.963945 0.994666 0.574166 C\n0.536055 0.994666 0.074166 C\n0.649256 0.702408 0.714449 C\n0.850744 0.702408 0.214449 C\n0.731150 0.554545 0.746680 C\n0.768850 0.554545 0.246680 C\n0.231150 0.445455 0.753320 C\n0.268850 0.445455 0.253320 C\n0.149256 0.297592 0.785551 C\n0.350744 0.297592 0.285551 C\n0.463945 0.005334 0.925834 C\n0.036055 0.005334 0.425834 C\n0.396097 0.900300 0.982534 O\n0.659442 0.917613 0.675340 O\n0.976829 0.882877 0.741729 O\n0.103903 0.900300 0.482534 O\n0.840558 0.917613 0.175340 O\n0.523171 0.882877 0.241729 O\n0.222611 0.656366 0.765777 O\n0.799275 0.648108 0.785081 O\n0.413111 0.689492 0.586237 O\n0.579719 0.592254 0.729349 O\n0.277389 0.656366 0.265777 O\n0.700725 0.648108 0.285081 O\n0.086889 0.689492 0.086237 O\n0.920281 0.592254 0.229349 O\n0.079719 0.407746 0.770651 O\n0.913111 0.310508 0.913763 O\n0.299275 0.351892 0.714919 O\n0.722611 0.343634 0.734223 O\n0.420281 0.407746 0.270651 O\n0.586889 0.310508 0.413763 O\n0.200725 0.351892 0.214919 O\n0.777389 0.343634 0.234223 O\n0.476829 0.117123 0.758271 O\n0.159442 0.082387 0.824660 O\n0.896097 0.099700 0.517466 O\n0.023171 0.117123 0.258271 O\n0.340558 0.082387 0.324660 O\n0.603903 0.099700 0.017466 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O",
"density": 2.366803267219248,
"density_atomic": 0.0860231558873821,
"volume": 650.9875093784381,
"volume_molar": 7.00060431156924,
"formula_full": "Na4 Co4 H8 C12 O28",
"formula_reduced": "NaCoH2C3O7",
"formula_anonymous": "ABC2D3E7",
"energy": -398.61035103,
"energy_per_atom": -7.118041982678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.82235103,
"band_gap": 2.4523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.421000Z",
"spacegroup": 14
},
{
"id": "mp-697820",
"created_at": "2022-09-04T14:47:03.346839Z",
"structure_string": "Ba4 La4 Mn4 In4 O24\n1.0\n5.854539 0.000000 0.000000\n0.000000 8.179793 0.000000\n0.000000 0.000000 11.389593\nBa La Mn In O\n4 4 4 4 24\ndirect\n0.251874 0.000000 0.382470 Ba\n0.248126 0.500000 0.382470 Ba\n0.751874 0.500000 0.617530 Ba\n0.748126 0.000000 0.617530 Ba\n0.238658 0.000000 0.859927 La\n0.261342 0.500000 0.859927 La\n0.738658 0.500000 0.140073 La\n0.761342 0.000000 0.140073 La\n0.750000 0.750000 0.377751 Mn\n0.250000 0.250000 0.622249 Mn\n0.750000 0.250000 0.377751 Mn\n0.250000 0.750000 0.622249 Mn\n0.750000 0.250000 0.875032 In\n0.750000 0.750000 0.875032 In\n0.250000 0.250000 0.124968 In\n0.250000 0.750000 0.124968 In\n0.781260 0.500000 0.370007 O\n0.000000 0.242077 0.500000 O\n0.281260 0.000000 0.629993 O\n0.500000 0.742077 0.500000 O\n0.469553 0.721064 0.746579 O\n0.500000 0.257923 0.500000 O\n0.718740 0.000000 0.370007 O\n0.858646 0.500000 0.870661 O\n0.030447 0.221064 0.746579 O\n0.000000 0.176859 0.000000 O\n0.000000 0.757923 0.500000 O\n0.030447 0.778936 0.746579 O\n0.218740 0.500000 0.629993 O\n0.358646 0.000000 0.129339 O\n0.500000 0.676859 0.000000 O\n0.530447 0.721064 0.253421 O\n0.469553 0.278936 0.746579 O\n0.500000 0.323141 0.000000 O\n0.641354 0.000000 0.870661 O\n0.969553 0.221064 0.253421 O\n0.000000 0.823141 0.000000 O\n0.969553 0.778936 0.253421 O\n0.141354 0.500000 0.129339 O\n0.530447 0.278936 0.253421 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mn",
"In",
"O"
],
"chemical_system": "Ba-In-La-Mn-O",
"density": 6.60013875580004,
"density_atomic": 0.07333592418655197,
"volume": 545.4352753262914,
"volume_molar": 8.211720008710705,
"formula_full": "Ba4 La4 Mn4 In4 O24",
"formula_reduced": "BaLaMnInO6",
"formula_anonymous": "ABCDE6",
"energy": -299.15322510000004,
"energy_per_atom": -7.478830627500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.9932251,
"band_gap": 0.2424999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.710000Z",
"spacegroup": 53
},
{
"id": "mp-14884",
"created_at": "2022-09-04T14:48:25.395211Z",
"structure_string": "Sr12 Ni6 P12 O48\n1.0\n10.117258 0.000000 0.000000\n0.000000 9.122898 0.000000\n0.000000 1.612050 11.694002\nSr Ni P O\n12 6 12 48\ndirect\n0.849748 0.167509 0.847731 Sr\n0.349748 0.332491 0.152269 Sr\n0.150252 0.832491 0.152269 Sr\n0.650252 0.667509 0.847731 Sr\n0.118392 0.696535 0.504656 Sr\n0.618392 0.803465 0.495344 Sr\n0.881608 0.303465 0.495344 Sr\n0.381608 0.196535 0.504656 Sr\n0.725076 0.163006 0.189709 Sr\n0.225076 0.336994 0.810291 Sr\n0.274924 0.836994 0.810291 Sr\n0.774924 0.663006 0.189709 Sr\n0.890736 0.874695 0.676607 Ni\n0.390736 0.625305 0.323393 Ni\n0.109264 0.125305 0.323393 Ni\n0.609264 0.374695 0.676607 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.433029 0.710571 0.042785 P\n0.933029 0.789429 0.957215 P\n0.566971 0.289429 0.957215 P\n0.066971 0.210571 0.042785 P\n0.075964 0.505598 0.286697 P\n0.575964 0.994402 0.713303 P\n0.924036 0.494402 0.713303 P\n0.424036 0.005598 0.286697 P\n0.399200 0.562605 0.625729 P\n0.899200 0.937395 0.374271 P\n0.600800 0.437395 0.374271 P\n0.100800 0.062605 0.625729 P\n0.576691 0.768706 0.057612 O\n0.076691 0.731294 0.942388 O\n0.423309 0.231294 0.942388 O\n0.923309 0.268706 0.057612 O\n0.382242 0.610790 0.150328 O\n0.882242 0.889210 0.849672 O\n0.617758 0.389210 0.849672 O\n0.117758 0.110790 0.150328 O\n0.419556 0.632382 0.935932 O\n0.919556 0.867618 0.064068 O\n0.580444 0.367618 0.064068 O\n0.080444 0.132382 0.935932 O\n0.345286 0.856696 0.020757 O\n0.845286 0.643304 0.979243 O\n0.654714 0.143304 0.979243 O\n0.154714 0.356696 0.020757 O\n0.188518 0.612984 0.315425 O\n0.688518 0.887016 0.684575 O\n0.811482 0.387016 0.684575 O\n0.311482 0.112984 0.315425 O\n0.964185 0.522369 0.373540 O\n0.464185 0.977631 0.626460 O\n0.035815 0.477631 0.626460 O\n0.535815 0.022369 0.373540 O\n0.133630 0.348836 0.293287 O\n0.633630 0.151164 0.706713 O\n0.866370 0.651164 0.706713 O\n0.366370 0.848836 0.293287 O\n0.021763 0.564925 0.165071 O\n0.521763 0.935075 0.834929 O\n0.131937 0.133095 0.501288 O\n0.631937 0.366905 0.498712 O\n0.868063 0.866905 0.498712 O\n0.368063 0.633095 0.501288 O\n0.955356 0.102550 0.655585 O\n0.455356 0.397450 0.344415 O\n0.044644 0.897450 0.344415 O\n0.544644 0.602550 0.655585 O\n0.101957 0.888480 0.642833 O\n0.601957 0.611520 0.357167 O\n0.898043 0.111520 0.357167 O\n0.398043 0.388480 0.642833 O\n0.206193 0.115594 0.704932 O\n0.706193 0.384406 0.295068 O\n0.793807 0.884406 0.295068 O\n0.293807 0.615594 0.704932 O\n0.478237 0.064925 0.165071 O\n0.978237 0.435075 0.834929 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sr",
"density": 3.912735531835032,
"density_atomic": 0.07226629584533754,
"volume": 1079.341331772886,
"volume_molar": 8.333263369259203,
"formula_full": "Sr12 Ni6 P12 O48",
"formula_reduced": "Sr2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -587.16440533,
"energy_per_atom": -7.527748786282052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.94240533,
"band_gap": 4.2332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.474000Z",
"spacegroup": 14
}
]
}