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=-formula_reduced&page=10136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10134",
"results": [
{
"id": "mp-752836",
"created_at": "2022-09-04T14:39:46.378121Z",
"structure_string": "Cr4 Cu1 O12\n1.0\n6.731183 0.029175 -0.024774\n-0.687795 6.696014 0.024774\n-1.415690 1.272167 5.436087\nCr Cu O\n4 1 12\ndirect\n0.204945 0.610749 0.767288 Cr\n0.389372 0.801387 0.271153 Cr\n0.610749 0.204945 0.732712 Cr\n0.801387 0.389372 0.228847 Cr\n0.911442 0.911442 0.250000 Cu\n0.030354 0.779330 0.640133 O\n0.096514 0.387009 0.808194 O\n0.203951 0.961333 0.188919 O\n0.358036 0.631365 0.557375 O\n0.387009 0.096514 0.691806 O\n0.353652 0.646098 0.049805 O\n0.631365 0.358036 0.942625 O\n0.621829 0.910725 0.300157 O\n0.646098 0.353652 0.450195 O\n0.779330 0.030354 0.859867 O\n0.910725 0.621829 0.199843 O\n0.961333 0.203951 0.311081 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 3.1454959011242845,
"density_atomic": 0.06947322688767985,
"volume": 244.6985804687694,
"volume_molar": 8.668289972677153,
"formula_full": "Cr4 Cu1 O12",
"formula_reduced": "Cr4CuO12",
"formula_anonymous": "AB4C12",
"energy": -127.39059158,
"energy_per_atom": -7.493564210588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.15059158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0027172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.261000Z",
"spacegroup": 5
},
{
"id": "mp-1226405",
"created_at": "2022-09-04T14:48:22.448537Z",
"structure_string": "Cr4 Cu1 Ni1 Se8\n1.0\n0.000000 5.166648 5.166648\n5.166648 0.000000 5.166648\n5.166648 5.166648 0.000000\nCr Cu Ni Se\n4 1 1 8\ndirect\n0.128846 0.623718 0.623718 Cr\n0.623718 0.128846 0.623718 Cr\n0.623718 0.623718 0.128846 Cr\n0.623718 0.623718 0.623718 Cr\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Ni\n0.399175 0.866942 0.866942 Se\n0.866942 0.399175 0.866942 Se\n0.866942 0.866942 0.399175 Se\n0.866942 0.866942 0.866942 Se\n0.861395 0.379535 0.379535 Se\n0.379535 0.861395 0.379535 Se\n0.379535 0.379535 0.861395 Se\n0.379535 0.379535 0.379535 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Cr-Cu-Ni-Se",
"density": 5.790607374173093,
"density_atomic": 0.05075413340429828,
"volume": 275.8396028256166,
"volume_molar": 11.865320824273978,
"formula_full": "Cr4 Cu1 Ni1 Se8",
"formula_reduced": "Cr4CuNiSe8",
"formula_anonymous": "ABC4D8",
"energy": -86.87277082,
"energy_per_atom": -6.205197915714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.09677082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9582074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.393000Z",
"spacegroup": 216
},
{
"id": "mp-675546",
"created_at": "2022-09-04T14:42:18.245143Z",
"structure_string": "Cr4 Cu3 Te8\n1.0\n-4.003561 4.013757 5.661948\n4.003561 -4.013757 5.661948\n4.003561 4.013757 -5.661948\nCr Cu Te\n4 3 8\ndirect\n0.755020 0.511630 0.756609 Cr\n0.760891 0.503775 0.257116 Cr\n0.246659 0.503775 0.742884 Cr\n0.755020 0.998411 0.243391 Cr\n0.375122 0.875122 0.500000 Cu\n0.610742 0.110742 0.500000 Cu\n0.124357 0.124357 0.000000 Cu\n0.978637 0.743185 0.235451 Te\n0.501412 0.725215 0.223802 Te\n0.507734 0.743185 0.764549 Te\n0.501412 0.277610 0.776198 Te\n0.993414 0.728944 0.735530 Te\n0.993414 0.257884 0.264470 Te\n0.005397 0.261983 0.743414 Te\n0.518569 0.261983 0.256586 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"Te"
],
"chemical_system": "Cr-Cu-Te",
"density": 6.476455089650933,
"density_atomic": 0.04121619208190737,
"volume": 363.9346393327911,
"volume_molar": 14.61110417001267,
"formula_full": "Cr4 Cu3 Te8",
"formula_reduced": "Cr4Cu3Te8",
"formula_anonymous": "A3B4C8",
"energy": -82.15425562,
"energy_per_atom": -5.476950374666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.77825562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2200219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.317000Z",
"spacegroup": 44
},
{
"id": "mp-674310",
"created_at": "2022-09-04T14:44:42.860500Z",
"structure_string": "Cr4 Cu3 Se8\n1.0\n-3.723278 3.750595 5.317004\n3.723278 -3.750595 5.317004\n3.723278 3.750595 -5.317004\nCr Cu Se\n4 3 8\ndirect\n0.754252 0.013600 0.259349 Cr\n0.754252 0.494903 0.740651 Cr\n0.769102 0.009057 0.760045 Cr\n0.249012 0.009057 0.239955 Cr\n0.118603 0.618603 0.500000 Cu\n0.351387 0.851387 0.500000 Cu\n0.374687 0.374687 0.000000 Cu\n0.991903 0.226935 0.235032 Se\n0.971608 0.750767 0.220840 Se\n0.991903 0.756871 0.764968 Se\n0.529927 0.750767 0.779160 Se\n0.980957 0.244480 0.736477 Se\n0.508004 0.244480 0.263523 Se\n0.512202 0.250529 0.738326 Se\n0.512202 0.773876 0.261674 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se",
"density": 5.760513464396329,
"density_atomic": 0.05050549665485339,
"volume": 296.99737639464547,
"volume_molar": 11.923733373328378,
"formula_full": "Cr4 Cu3 Se8",
"formula_reduced": "Cr4Cu3Se8",
"formula_anonymous": "A3B4C8",
"energy": -88.92965001,
"energy_per_atom": -5.928643334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.15365001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9822369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.260000Z",
"spacegroup": 44
},
{
"id": "mp-17570",
"created_at": "2022-09-04T14:47:11.735651Z",
"structure_string": "Cr4 Cu3 P6 O24\n1.0\n6.310071 0.000000 0.000000\n-1.410153 7.823897 0.000000\n-2.822609 -3.322837 8.384004\nCr Cu P O\n4 3 6 24\ndirect\n0.620691 0.542690 0.891592 Cr\n0.047503 0.710618 0.521691 Cr\n0.379309 0.457310 0.108408 Cr\n0.952497 0.289382 0.478309 Cr\n0.295411 0.823905 0.310191 Cu\n0.704589 0.176095 0.689809 Cu\n0.000000 0.000000 0.000000 Cu\n0.776777 0.853943 0.237774 P\n0.223223 0.146057 0.762226 P\n0.601757 0.764120 0.632301 P\n0.398243 0.235880 0.367699 P\n0.097538 0.605862 0.837403 P\n0.902462 0.394138 0.162597 P\n0.795256 0.055315 0.301189 O\n0.204744 0.944685 0.698811 O\n0.777482 0.796042 0.065019 O\n0.222518 0.203958 0.934981 O\n0.638760 0.259263 0.497254 O\n0.361240 0.740737 0.502746 O\n0.008154 0.186459 0.654027 O\n0.991846 0.813541 0.345973 O\n0.885868 0.478559 0.843197 O\n0.114132 0.521441 0.156803 O\n0.872387 0.192786 0.081443 O\n0.127613 0.807214 0.918557 O\n0.921391 0.446569 0.341077 O\n0.287232 0.032269 0.245595 O\n0.712768 0.967731 0.754405 O\n0.317010 0.550735 0.922856 O\n0.682990 0.449265 0.077144 O\n0.251926 0.294273 0.464574 O\n0.078609 0.553431 0.658923 O\n0.442237 0.355058 0.273409 O\n0.557763 0.644942 0.726591 O\n0.451902 0.261108 0.759466 O\n0.548098 0.738892 0.240534 O\n0.748074 0.705727 0.535426 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P",
"density": 3.885238738634964,
"density_atomic": 0.08939081089199458,
"volume": 413.912790708486,
"volume_molar": 6.736867805434927,
"formula_full": "Cr4 Cu3 P6 O24",
"formula_reduced": "Cr4Cu3(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -288.13130071,
"energy_per_atom": -7.787332451621622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.64730071,
"band_gap": 0.2974000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0005566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.893000Z",
"spacegroup": 2
},
{
"id": "mp-1213972",
"created_at": "2022-09-04T14:39:12.256458Z",
"structure_string": "Cr4 Cu11 O30\n1.0\n5.319043 0.185808 -1.410565\n-1.597406 10.204056 -0.643307\n0.097119 0.037907 10.561813\nCr Cu O\n4 11 30\ndirect\n0.305993 0.182925 0.558117 Cr\n0.694007 0.817075 0.441883 Cr\n0.057802 0.198049 0.025196 Cr\n0.942198 0.801951 0.974804 Cr\n0.795496 0.513305 0.077853 Cu\n0.204504 0.486695 0.922147 Cu\n0.370536 0.512903 0.213735 Cu\n0.629464 0.487097 0.786265 Cu\n0.886375 0.029998 0.252931 Cu\n0.113625 0.970002 0.747069 Cu\n0.500000 0.500000 0.500000 Cu\n0.064415 0.494071 0.640468 Cu\n0.935585 0.505929 0.359532 Cu\n0.385355 0.030251 0.252798 Cu\n0.614645 0.969749 0.747202 Cu\n0.198047 0.568858 0.510853 O\n0.801953 0.431142 0.489147 O\n0.671687 0.434650 0.213722 O\n0.328313 0.565350 0.786278 O\n0.356505 0.074503 0.688622 O\n0.643495 0.925497 0.311378 O\n0.501033 0.162824 0.468973 O\n0.498967 0.837176 0.531027 O\n0.122005 0.133266 0.184152 O\n0.877995 0.866734 0.815848 O\n0.061067 0.579756 0.223508 O\n0.938933 0.420244 0.776492 O\n0.624070 0.118526 0.192626 O\n0.375930 0.881474 0.807374 O\n0.228056 0.854240 0.050727 O\n0.771944 0.145760 0.949273 O\n0.097370 0.367368 0.037064 O\n0.902630 0.632632 0.962936 O\n0.419062 0.587698 0.067508 O\n0.580938 0.412302 0.932492 O\n0.145381 0.937574 0.308412 O\n0.854619 0.062426 0.691588 O\n0.020569 0.153396 0.466854 O\n0.979431 0.846604 0.533146 O\n0.352446 0.336269 0.626805 O\n0.647554 0.663731 0.373195 O\n0.320889 0.416799 0.344110 O\n0.679111 0.583201 0.655890 O\n0.238873 0.140957 0.943685 O\n0.761127 0.859043 0.056315 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 3.9847278615040382,
"density_atomic": 0.07785639019387637,
"volume": 577.9872389143901,
"volume_molar": 7.7349344671693485,
"formula_full": "Cr4 Cu11 O30",
"formula_reduced": "Cr4Cu11O30",
"formula_anonymous": "A4B11C30",
"energy": -276.60371789,
"energy_per_atom": -6.146749286444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.99771789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9976075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.120000Z",
"spacegroup": 2
},
{
"id": "mp-1226342",
"created_at": "2022-09-04T14:44:27.433423Z",
"structure_string": "Cr4 Co1 Ni1 S8\n1.0\n0.000000 4.874796 4.874796\n4.874796 0.000000 4.874796\n4.874796 4.874796 0.000000\nCr Co Ni S\n4 1 1 8\ndirect\n0.623750 0.125417 0.125417 Cr\n0.125417 0.623750 0.125417 Cr\n0.125417 0.125417 0.623750 Cr\n0.125417 0.125417 0.125417 Cr\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Ni\n0.358702 0.880433 0.880433 S\n0.880433 0.358702 0.880433 S\n0.880433 0.880433 0.358702 S\n0.880433 0.880433 0.880433 S\n0.891686 0.369438 0.369438 S\n0.369438 0.891686 0.369438 S\n0.369438 0.369438 0.891686 S\n0.369438 0.369438 0.369438 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Ni",
"S"
],
"chemical_system": "Co-Cr-Ni-S",
"density": 4.172251572230438,
"density_atomic": 0.06042667555933929,
"volume": 231.685755842251,
"volume_molar": 9.966030241207344,
"formula_full": "Cr4 Co1 Ni1 S8",
"formula_reduced": "Cr4CoNiS8",
"formula_anonymous": "ABC4D8",
"energy": -96.91940498,
"energy_per_atom": -6.922814641428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.89540498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1428429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.782000Z",
"spacegroup": 216
},
{
"id": "mp-1226265",
"created_at": "2022-09-04T14:44:12.223029Z",
"structure_string": "Cr4 Co1 Cu1 S8\n1.0\n0.000000 4.907481 4.907481\n4.907481 0.000000 4.907481\n4.907481 4.907481 0.000000\nCr Co Cu S\n4 1 1 8\ndirect\n0.621707 0.126098 0.126098 Cr\n0.126098 0.621707 0.126098 Cr\n0.126098 0.126098 0.621707 Cr\n0.126098 0.126098 0.126098 Cr\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Cu\n0.358858 0.880381 0.880381 S\n0.880381 0.358858 0.880381 S\n0.880381 0.880381 0.358858 S\n0.880381 0.880381 0.880381 S\n0.898085 0.367305 0.367305 S\n0.367305 0.898085 0.367305 S\n0.367305 0.367305 0.898085 S\n0.367305 0.367305 0.367305 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Cu",
"S"
],
"chemical_system": "Co-Cr-Cu-S",
"density": 4.123530251580435,
"density_atomic": 0.0592273306316236,
"volume": 236.37735907896712,
"volume_molar": 10.167840920361456,
"formula_full": "Cr4 Co1 Cu1 S8",
"formula_reduced": "Cr4CoCuS8",
"formula_anonymous": "ABC4D8",
"energy": -95.76796066,
"energy_per_atom": -6.840568618571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.74396066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.082968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.991000Z",
"spacegroup": 216
},
{
"id": "mp-17223",
"created_at": "2022-09-04T14:40:34.364907Z",
"structure_string": "Cr4 Co3 P6 O24\n1.0\n6.050531 0.011302 -1.999146\n-2.388233 7.298863 -2.102679\n-0.005454 0.016008 9.411481\nCr Co P O\n4 3 6 24\ndirect\n0.619856 0.543032 0.890809 Cr\n0.049906 0.717083 0.523785 Cr\n0.380145 0.456968 0.109191 Cr\n0.950093 0.282917 0.476215 Cr\n0.296685 0.812542 0.295945 Co\n0.703316 0.187458 0.704055 Co\n0.000000 0.000000 0.000000 Co\n0.778246 0.853610 0.234013 P\n0.221755 0.146390 0.765987 P\n0.609050 0.767631 0.634080 P\n0.390949 0.232369 0.365919 P\n0.093995 0.596183 0.833171 P\n0.906007 0.403817 0.166830 P\n0.790300 0.052168 0.295804 O\n0.209699 0.947832 0.704196 O\n0.778354 0.801675 0.060772 O\n0.221646 0.198325 0.939227 O\n0.629023 0.238075 0.491460 O\n0.370977 0.761925 0.508540 O\n0.009516 0.185053 0.655885 O\n0.990485 0.814947 0.344115 O\n0.879687 0.464334 0.838854 O\n0.120312 0.535666 0.161146 O\n0.882795 0.208757 0.084546 O\n0.117206 0.791243 0.915454 O\n0.928833 0.451783 0.344904 O\n0.268787 0.035653 0.238063 O\n0.731212 0.964347 0.761937 O\n0.314647 0.543298 0.918919 O\n0.685352 0.456702 0.081080 O\n0.248979 0.285605 0.464075 O\n0.071168 0.548217 0.655096 O\n0.447936 0.366287 0.283447 O\n0.552064 0.633713 0.716554 O\n0.452119 0.266953 0.769234 O\n0.547880 0.733047 0.230766 O\n0.751020 0.714395 0.535926 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-O-P",
"density": 3.8097331722273373,
"density_atomic": 0.08892425291809333,
"volume": 416.08446274021657,
"volume_molar": 6.772214061271782,
"formula_full": "Cr4 Co3 P6 O24",
"formula_reduced": "Cr4Co3(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -301.30879581000005,
"energy_per_atom": -8.143480967837839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.91079581,
"band_gap": 2.2862,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.948000Z",
"spacegroup": 2
},
{
"id": "mp-1245711",
"created_at": "2022-09-04T14:39:42.129219Z",
"structure_string": "Cr16 C4 N16\n1.0\n9.382255 0.000000 0.000000\n0.000000 2.717946 0.000000\n0.000000 0.000000 12.350927\nCr C N\n16 4 16\ndirect\n0.080454 0.250000 0.179376 Cr\n0.580454 0.250000 0.320624 Cr\n0.919546 0.750000 0.820624 Cr\n0.419546 0.750000 0.679376 Cr\n0.813965 0.250000 0.072417 Cr\n0.313965 0.250000 0.427583 Cr\n0.186035 0.750000 0.927583 Cr\n0.686035 0.750000 0.572417 Cr\n0.404423 0.250000 0.863007 Cr\n0.904423 0.250000 0.636993 Cr\n0.595577 0.750000 0.136993 Cr\n0.095577 0.750000 0.363007 Cr\n0.129553 0.250000 0.731262 Cr\n0.629553 0.250000 0.768738 Cr\n0.870447 0.750000 0.268738 Cr\n0.370447 0.750000 0.231262 Cr\n0.340746 0.250000 0.022217 C\n0.840746 0.250000 0.477783 C\n0.659254 0.750000 0.977783 C\n0.159254 0.750000 0.522217 C\n0.725636 0.250000 0.216395 N\n0.225636 0.250000 0.283605 N\n0.274364 0.750000 0.783605 N\n0.774364 0.750000 0.716395 N\n0.046536 0.250000 0.871949 N\n0.546536 0.250000 0.628051 N\n0.953464 0.750000 0.128051 N\n0.453464 0.750000 0.371949 N\n0.197206 0.250000 0.043043 N\n0.697206 0.250000 0.456957 N\n0.802794 0.750000 0.956957 N\n0.302794 0.750000 0.543043 N\n0.432908 0.250000 0.111319 N\n0.932908 0.250000 0.388681 N\n0.567092 0.750000 0.888681 N\n0.067092 0.750000 0.611319 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-N",
"density": 5.821099444386312,
"density_atomic": 0.11430227898492815,
"volume": 314.95435016433004,
"volume_molar": 5.2686095268442354,
"formula_full": "Cr16 C4 N16",
"formula_reduced": "Cr4CN4",
"formula_anonymous": "AB4C4",
"energy": -335.63862255000004,
"energy_per_atom": -9.323295070833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.86262255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1216316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.652000Z",
"spacegroup": 62
},
{
"id": "mp-1226325",
"created_at": "2022-09-04T14:40:12.076151Z",
"structure_string": "Cr4 Cd1 Fe1 S8\n1.0\n0.000000 5.095122 5.095122\n5.095122 0.000000 5.095122\n5.095122 5.095122 0.000000\nCr Cd Fe S\n4 1 1 8\ndirect\n0.623870 0.125377 0.125377 Cr\n0.125377 0.623870 0.125377 Cr\n0.125377 0.125377 0.623870 Cr\n0.125377 0.125377 0.125377 Cr\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Fe\n0.326524 0.891159 0.891159 S\n0.891159 0.326524 0.891159 S\n0.891159 0.891159 0.326524 S\n0.891159 0.891159 0.891159 S\n0.899571 0.366810 0.366810 S\n0.366810 0.899571 0.366810 S\n0.366810 0.366810 0.899571 S\n0.366810 0.366810 0.366810 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cd",
"Fe",
"S"
],
"chemical_system": "Cd-Cr-Fe-S",
"density": 3.9718663961221528,
"density_atomic": 0.05292175985709355,
"volume": 264.54146721130746,
"volume_molar": 11.379328231452988,
"formula_full": "Cr4 Cd1 Fe1 S8",
"formula_reduced": "Cr4CdFeS8",
"formula_anonymous": "ABC4D8",
"energy": -93.8063394,
"energy_per_atom": -6.700452814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.7823394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.382000Z",
"spacegroup": 216
},
{
"id": "mp-1226224",
"created_at": "2022-09-04T14:42:15.032907Z",
"structure_string": "Cr4 Cd1 Cu1 O8\n1.0\n0.000000 4.316063 4.316063\n4.316063 0.000000 4.316063\n4.316063 4.316063 0.000000\nCr Cd Cu O\n4 1 1 8\ndirect\n0.125632 0.624789 0.624789 Cr\n0.624789 0.125632 0.624789 Cr\n0.624789 0.624789 0.125632 Cr\n0.624789 0.624789 0.624789 Cr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cu\n0.430281 0.856573 0.856573 O\n0.856573 0.430281 0.856573 O\n0.856573 0.856573 0.430281 O\n0.856573 0.856573 0.856573 O\n0.835898 0.388034 0.388034 O\n0.388034 0.835898 0.388034 O\n0.388034 0.388034 0.835898 O\n0.388034 0.388034 0.388034 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cd",
"Cu",
"O"
],
"chemical_system": "Cd-Cr-Cu-O",
"density": 5.286545271928303,
"density_atomic": 0.08706321775339629,
"volume": 160.80269442434968,
"volume_molar": 6.916974717219293,
"formula_full": "Cr4 Cd1 Cu1 O8",
"formula_reduced": "Cr4CdCuO8",
"formula_anonymous": "ABC4D8",
"energy": -111.52123062,
"energy_per_atom": -7.965802187142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.02923062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0150694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.088000Z",
"spacegroup": 216
}
]
}