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=density_atomic&page=11543",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11541",
"results": [
{
"id": "mp-1226124",
"created_at": "2022-09-04T14:45:59.196711Z",
"structure_string": "Co1 Cu2 O3\n1.0\n-1.494253 1.494253 6.549175\n1.494253 -1.494253 6.549175\n1.494253 1.494253 -6.549175\nCo Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.334642 0.334642 0.000000 Cu\n0.665358 0.665358 0.000000 Cu\n0.837322 0.837322 0.000000 O\n0.162678 0.162678 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 6.643753541012945,
"density_atomic": 0.10257851103960318,
"volume": 58.49178292014338,
"volume_molar": 5.870762500807787,
"formula_full": "Co1 Cu2 O3",
"formula_reduced": "CoCu2O3",
"formula_anonymous": "AB2C3",
"energy": -34.78218772,
"energy_per_atom": -5.797031286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.08318772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9490347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.936000Z",
"spacegroup": 139
},
{
"id": "mp-1180020",
"created_at": "2022-09-04T14:41:15.172785Z",
"structure_string": "Na2 Mn6 Cu2 H48 S8 O48\n1.0\n9.171681 -6.160170 0.000000\n9.171681 6.160170 0.000000\n5.034197 0.000000 9.834851\nNa Mn Cu H S O\n2 6 2 48 8 48\ndirect\n0.503548 0.503548 0.503548 Na\n0.003548 0.003548 0.003548 Na\n0.971750 0.492539 0.068159 Mn\n0.492539 0.068159 0.971750 Mn\n0.068159 0.971750 0.492539 Mn\n0.568159 0.992539 0.471750 Mn\n0.992539 0.471750 0.568159 Mn\n0.471750 0.568159 0.992539 Mn\n0.272052 0.272052 0.272052 Cu\n0.772052 0.772052 0.772052 Cu\n0.612755 0.295310 0.337811 H\n0.295310 0.337811 0.612755 H\n0.337811 0.612755 0.295310 H\n0.837811 0.795310 0.112755 H\n0.795310 0.112755 0.837811 H\n0.112755 0.837811 0.795310 H\n0.669640 0.239308 0.461562 H\n0.239308 0.461562 0.669640 H\n0.461562 0.669640 0.239308 H\n0.961562 0.739308 0.169640 H\n0.739308 0.169640 0.961562 H\n0.169640 0.961562 0.739308 H\n0.711403 0.634473 0.445583 H\n0.634473 0.445583 0.711403 H\n0.445583 0.711403 0.634473 H\n0.945583 0.134473 0.211403 H\n0.134473 0.211403 0.945583 H\n0.211403 0.945583 0.134473 H\n0.725081 0.608941 0.309376 H\n0.608941 0.309376 0.725081 H\n0.309376 0.725081 0.608941 H\n0.809376 0.108941 0.225081 H\n0.108941 0.225081 0.809376 H\n0.225081 0.809376 0.108941 H\n0.898249 0.392613 0.362182 H\n0.392613 0.362182 0.898249 H\n0.362182 0.898249 0.392613 H\n0.862182 0.892613 0.398249 H\n0.892613 0.398249 0.862182 H\n0.398249 0.862182 0.892613 H\n0.789608 0.382682 0.309288 H\n0.382682 0.309288 0.789608 H\n0.309288 0.789608 0.382682 H\n0.809288 0.882682 0.289608 H\n0.882682 0.289608 0.809288 H\n0.289608 0.809288 0.882682 H\n0.744810 0.466441 0.050991 H\n0.466441 0.050991 0.744810 H\n0.050991 0.744810 0.466441 H\n0.550991 0.966441 0.244810 H\n0.966441 0.244810 0.550991 H\n0.244810 0.550991 0.966441 H\n0.843357 0.311399 0.083257 H\n0.311399 0.083257 0.843357 H\n0.083257 0.843357 0.311399 H\n0.583257 0.811399 0.343357 H\n0.811399 0.343357 0.583257 H\n0.343357 0.583257 0.811399 H\n0.182281 0.182281 0.182281 S\n0.682281 0.682281 0.682281 S\n0.676263 0.734577 0.002208 S\n0.734577 0.002208 0.676263 S\n0.002208 0.676263 0.734577 S\n0.502208 0.234577 0.176263 S\n0.234577 0.176263 0.502208 S\n0.176263 0.502208 0.234577 S\n0.648657 0.323619 0.389821 O\n0.323619 0.389821 0.648657 O\n0.389821 0.648657 0.323619 O\n0.889821 0.823619 0.148657 O\n0.823619 0.148657 0.889821 O\n0.148657 0.889821 0.823619 O\n0.659087 0.650000 0.382398 O\n0.650000 0.382398 0.659087 O\n0.382398 0.659087 0.650000 O\n0.882398 0.150000 0.159087 O\n0.150000 0.159087 0.882398 O\n0.159087 0.882398 0.150000 O\n0.860871 0.430259 0.282014 O\n0.430259 0.282014 0.860871 O\n0.282014 0.860871 0.430259 O\n0.782014 0.930259 0.360871 O\n0.930259 0.360871 0.782014 O\n0.360871 0.782014 0.930259 O\n0.790097 0.680641 0.071615 O\n0.680641 0.071615 0.790098 O\n0.071615 0.790098 0.680641 O\n0.571615 0.180641 0.290097 O\n0.180641 0.290097 0.571615 O\n0.290097 0.571615 0.180641 O\n0.101814 0.564038 0.121531 O\n0.564038 0.121531 0.101814 O\n0.121531 0.101814 0.564038 O\n0.621531 0.064038 0.601814 O\n0.064038 0.601814 0.621531 O\n0.601814 0.621531 0.064038 O\n0.839069 0.409321 0.026797 O\n0.409321 0.026797 0.839069 O\n0.026797 0.839069 0.409321 O\n0.526797 0.909321 0.339069 O\n0.909321 0.339069 0.526797 O\n0.339069 0.526797 0.909321 O\n0.853548 0.055140 0.576159 O\n0.055140 0.576159 0.853548 O\n0.576159 0.853548 0.055140 O\n0.076159 0.555140 0.353548 O\n0.555140 0.353548 0.076159 O\n0.353548 0.076159 0.555140 O\n0.118524 0.287921 0.069688 O\n0.287921 0.069688 0.118524 O\n0.069688 0.118524 0.287921 O\n0.569688 0.787921 0.618524 O\n0.787921 0.618524 0.569688 O\n0.618524 0.569688 0.787921 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.3542250054874154,
"density_atomic": 0.10258064665716023,
"volume": 1111.3207385112803,
"volume_molar": 5.870640277914108,
"formula_full": "Na2 Mn6 Cu2 H48 S8 O48",
"formula_reduced": "NaMn3CuH24(SO6)4",
"formula_anonymous": "ABC3D4E24F24",
"energy": -666.49990102,
"energy_per_atom": -5.8464903598245614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.51590102,
"band_gap": 4.2021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.006684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.354000Z",
"spacegroup": 161
},
{
"id": "mp-755066",
"created_at": "2022-09-04T14:46:30.326373Z",
"structure_string": "Al8 O12\n1.0\n11.553381 0.000000 0.000000\n0.000000 3.400059 0.000000\n0.000000 1.576751 4.963148\nAl O\n8 12\ndirect\n0.662467 0.386823 0.690683 Al\n0.944527 0.160924 0.713264 Al\n0.444527 0.839076 0.786736 Al\n0.162467 0.613177 0.809317 Al\n0.837533 0.386823 0.190683 Al\n0.555473 0.160924 0.213264 Al\n0.055473 0.839076 0.286736 Al\n0.337533 0.613177 0.309317 Al\n0.614656 0.944213 0.560959 O\n0.804326 0.338391 0.541028 O\n0.498219 0.326529 0.815899 O\n0.998219 0.673471 0.684101 O\n0.114656 0.055787 0.939041 O\n0.304326 0.661609 0.958972 O\n0.695674 0.338391 0.041028 O\n0.885344 0.944213 0.060959 O\n0.001781 0.326529 0.315899 O\n0.501781 0.673471 0.184101 O\n0.195674 0.661609 0.458972 O\n0.385344 0.055787 0.439041 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4736941803183696,
"density_atomic": 0.1025834311454625,
"volume": 194.96325845876763,
"volume_molar": 5.870480927334796,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.09631451,
"energy_per_atom": -7.804815725500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.85231451,
"band_gap": 4.176499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.282000Z",
"spacegroup": 14
},
{
"id": "mp-768441",
"created_at": "2022-09-04T14:41:50.614297Z",
"structure_string": "Li19 Co4 O16\n1.0\n6.725288 0.000000 0.000000\n0.000000 7.183697 0.000000\n0.000000 0.019233 7.869139\nLi Co O\n19 4 16\ndirect\n0.762782 0.502240 0.019675 Li\n0.237218 0.502240 0.019675 Li\n0.500000 0.754381 0.915521 Li\n0.739116 0.998208 0.842079 Li\n0.260884 0.998208 0.842079 Li\n0.000000 0.740258 0.737209 Li\n0.746337 0.462694 0.659964 Li\n0.253663 0.462694 0.659964 Li\n0.000000 0.247329 0.585940 Li\n0.246131 0.997582 0.487745 Li\n0.753869 0.997582 0.487745 Li\n0.000000 0.743534 0.418317 Li\n0.754005 0.515279 0.341505 Li\n0.245995 0.515279 0.341505 Li\n0.000000 0.257437 0.270229 Li\n0.500000 0.756891 0.223504 Li\n0.257165 0.021524 0.163752 Li\n0.742835 0.021524 0.163752 Li\n0.500000 0.264483 0.061048 Li\n0.000000 0.236198 0.896794 Co\n0.500000 0.729681 0.602287 Co\n0.500000 0.263443 0.382492 Co\n0.000000 0.776381 0.109349 Co\n0.756779 0.219405 0.997788 O\n0.243221 0.219405 0.997788 O\n0.000000 0.466112 0.775838 O\n0.500000 0.552441 0.757563 O\n0.000000 0.028257 0.732749 O\n0.500000 0.940303 0.711892 O\n0.749268 0.712164 0.523833 O\n0.250732 0.712164 0.523833 O\n0.756125 0.281830 0.466413 O\n0.243875 0.281830 0.466413 O\n0.500000 0.018447 0.294827 O\n0.000000 0.969080 0.282093 O\n0.500000 0.475669 0.222567 O\n0.000000 0.537774 0.216526 O\n0.746295 0.789722 0.023564 O\n0.253705 0.789722 0.023564 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.723771130254438,
"density_atomic": 0.10258373260550757,
"volume": 380.1772367747335,
"volume_molar": 5.870463675911009,
"formula_full": "Li19 Co4 O16",
"formula_reduced": "Li19(CoO4)4",
"formula_anonymous": "A4B16C19",
"energy": -216.68057332,
"energy_per_atom": -5.555912136410257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.13657332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.1702852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.557000Z",
"spacegroup": 6
},
{
"id": "mp-688785",
"created_at": "2022-09-04T14:39:45.964838Z",
"structure_string": "Al8 Ni4 O16\n1.0\n0.001041 0.009839 5.786594\n8.287771 -4.713917 2.887194\n1.670127 4.745983 2.903360\nAl Ni O\n8 4 16\ndirect\n0.498342 0.249649 0.250558 Al\n0.500856 0.749679 0.751212 Al\n0.499319 0.500137 0.999974 Al\n0.500844 0.000065 0.499272 Al\n0.499274 0.250422 0.750631 Al\n0.502085 0.750042 0.249525 Al\n0.999232 0.249975 0.749283 Al\n0.999984 0.750250 0.250391 Al\n0.879333 0.935323 0.807622 Ni\n0.127075 0.064381 0.183200 Ni\n0.872609 0.435259 0.310903 Ni\n0.126353 0.564566 0.683982 Ni\n0.731894 0.144925 0.883863 O\n0.738859 0.644905 0.383859 O\n0.263913 0.354958 0.619930 O\n0.261761 0.854948 0.121870 O\n0.737077 0.368454 0.661574 O\n0.735797 0.868408 0.159833 O\n0.263919 0.133420 0.835182 O\n0.267003 0.633086 0.335600 O\n0.733654 0.366463 0.100535 O\n0.731111 0.868936 0.606760 O\n0.289885 0.368564 0.107295 O\n0.297461 0.866572 0.603898 O\n0.708298 0.131879 0.397600 O\n0.708943 0.631795 0.898309 O\n0.261765 0.131398 0.398936 O\n0.263356 0.631540 0.898403 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.2988742747289805,
"density_atomic": 0.10258409252631234,
"volume": 272.94680208647486,
"volume_molar": 5.870443079130761,
"formula_full": "Al8 Ni4 O16",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -210.06748974,
"energy_per_atom": -7.502410347857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.91148974,
"band_gap": 3.12,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.231000Z",
"spacegroup": 227
},
{
"id": "mp-559104",
"created_at": "2022-09-04T14:46:26.969072Z",
"structure_string": "Pr16 B40 O84\n1.0\n19.686425 0.000000 0.000000\n0.000000 7.222321 0.000000\n0.000000 6.653839 9.598291\nPr B O\n16 40 84\ndirect\n0.917173 0.469807 0.666416 Pr\n0.706558 0.925622 0.176756 Pr\n0.919351 0.995288 0.159651 Pr\n0.700156 0.465406 0.661354 Pr\n0.580649 0.995288 0.659651 Pr\n0.799844 0.465406 0.161354 Pr\n0.200156 0.534594 0.838646 Pr\n0.299844 0.534594 0.338646 Pr\n0.419351 0.004712 0.340349 Pr\n0.417173 0.530193 0.833584 Pr\n0.082827 0.530193 0.333584 Pr\n0.793442 0.925622 0.676756 Pr\n0.582827 0.469807 0.166416 Pr\n0.080649 0.004712 0.840349 Pr\n0.293442 0.074378 0.823244 Pr\n0.206558 0.074378 0.323244 Pr\n0.187321 0.000359 0.045386 B\n0.322823 0.520250 0.045243 B\n0.923118 0.936765 0.860745 B\n0.812679 0.999641 0.954614 B\n0.594903 0.531099 0.443592 B\n0.978909 0.091182 0.602354 B\n0.521091 0.091182 0.102354 B\n0.203055 0.058528 0.619833 B\n0.576882 0.936765 0.360745 B\n0.023679 0.397445 0.899581 B\n0.094903 0.468901 0.056408 B\n0.571207 0.438196 0.866127 B\n0.312679 0.000359 0.545386 B\n0.793175 0.412231 0.878625 B\n0.293175 0.587769 0.621375 B\n0.177177 0.520250 0.545243 B\n0.076882 0.063235 0.139255 B\n0.677177 0.479750 0.954757 B\n0.406051 0.959224 0.055150 B\n0.706825 0.412231 0.378625 B\n0.071207 0.561804 0.633873 B\n0.906051 0.040776 0.444850 B\n0.703055 0.941472 0.880167 B\n0.905097 0.531099 0.943592 B\n0.593949 0.040776 0.944850 B\n0.296945 0.058528 0.119833 B\n0.796945 0.941472 0.380167 B\n0.206825 0.587769 0.121375 B\n0.476321 0.397445 0.399581 B\n0.976321 0.602555 0.100419 B\n0.428793 0.561804 0.133873 B\n0.093949 0.959224 0.555150 B\n0.523679 0.602555 0.600419 B\n0.928793 0.438196 0.366127 B\n0.687321 0.999641 0.454614 B\n0.822823 0.479750 0.454757 B\n0.405097 0.468901 0.556408 B\n0.021091 0.908818 0.397646 B\n0.423118 0.063235 0.639255 B\n0.478909 0.908818 0.897646 B\n0.270245 0.451531 0.138555 O\n0.375233 0.915484 0.626107 O\n0.822453 0.847669 0.103022 O\n0.386884 0.419563 0.097750 O\n0.233581 0.810541 0.079622 O\n0.071350 0.037306 0.416106 O\n0.312194 0.937048 0.257157 O\n0.017744 0.675148 0.528788 O\n0.816092 0.547141 0.735978 O\n0.960509 0.104490 0.724537 O\n0.474361 0.161922 0.526776 O\n0.541512 0.609345 0.726345 O\n0.187806 0.937048 0.757157 O\n0.613116 0.580437 0.902250 O\n0.687806 0.062952 0.742843 O\n0.183908 0.452859 0.264022 O\n0.572157 0.463642 0.584180 O\n0.158822 0.608042 0.019056 O\n0.048254 0.996636 0.638178 O\n0.982256 0.324852 0.471212 O\n0.451746 0.996636 0.138178 O\n0.266419 0.810541 0.579622 O\n0.525639 0.838078 0.473224 O\n0.547901 0.469678 0.372896 O\n0.683908 0.547141 0.235978 O\n0.730604 0.857573 0.418187 O\n0.177547 0.152331 0.896978 O\n0.882404 0.280952 0.365278 O\n0.958488 0.609345 0.226345 O\n0.687357 0.334261 0.094330 O\n0.952099 0.469678 0.872896 O\n0.841178 0.391958 0.980944 O\n0.229755 0.451531 0.638555 O\n0.842961 0.895846 0.481038 O\n0.766419 0.189459 0.920378 O\n0.230604 0.142427 0.081813 O\n0.113116 0.419563 0.597750 O\n0.613488 0.769098 0.355642 O\n0.624767 0.084516 0.373893 O\n0.342961 0.104154 0.018962 O\n0.187357 0.665739 0.405670 O\n0.025639 0.161922 0.026776 O\n0.875233 0.084516 0.873893 O\n0.322453 0.152331 0.396978 O\n0.312643 0.665739 0.905670 O\n0.382404 0.719048 0.134722 O\n0.539491 0.104490 0.224537 O\n0.617596 0.280952 0.865278 O\n0.458488 0.390655 0.273655 O\n0.517744 0.324852 0.971212 O\n0.886512 0.769098 0.855642 O\n0.039491 0.895510 0.275463 O\n0.769396 0.857573 0.918187 O\n0.482256 0.675148 0.028788 O\n0.571350 0.962694 0.083894 O\n0.386512 0.230902 0.644358 O\n0.428650 0.037306 0.916106 O\n0.657039 0.895846 0.981038 O\n0.113488 0.230902 0.144358 O\n0.041512 0.390655 0.773655 O\n0.124767 0.915484 0.126107 O\n0.548254 0.003364 0.861822 O\n0.812643 0.334261 0.594330 O\n0.974361 0.838078 0.973224 O\n0.927843 0.463642 0.084180 O\n0.157039 0.104154 0.518962 O\n0.733581 0.189459 0.420378 O\n0.951746 0.003364 0.361822 O\n0.117596 0.719048 0.634722 O\n0.729755 0.548469 0.861445 O\n0.427843 0.536358 0.415820 O\n0.269396 0.142427 0.581813 O\n0.658822 0.391958 0.480944 O\n0.047901 0.530322 0.127104 O\n0.341178 0.608042 0.519056 O\n0.886884 0.580437 0.402250 O\n0.460509 0.895510 0.775463 O\n0.316092 0.452859 0.764022 O\n0.928650 0.962694 0.583894 O\n0.072157 0.536358 0.915820 O\n0.812194 0.062952 0.242843 O\n0.452099 0.530322 0.627104 O\n0.770245 0.548469 0.361445 O\n0.677547 0.847669 0.603022 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr",
"density": 4.904727213636135,
"density_atomic": 0.10258656292218098,
"volume": 1364.7011461549766,
"volume_molar": 5.870301712484716,
"formula_full": "Pr16 B40 O84",
"formula_reduced": "Pr4B10O21",
"formula_anonymous": "A4B10C21",
"energy": -1205.7599699,
"energy_per_atom": -8.612571213571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.0519699,
"band_gap": 4.990399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.658000Z",
"spacegroup": 14
},
{
"id": "mp-1035006",
"created_at": "2022-09-04T14:41:51.596472Z",
"structure_string": "Mg14 Cr1 Co1 O16\n1.0\n8.541148 0.000000 0.000000\n0.000000 8.541148 0.000000\n0.000000 0.000000 4.275850\nMg Cr Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.246421 0.500000 Mg\n0.000000 0.753579 0.500000 Mg\n0.500000 0.247603 0.500000 Mg\n0.500000 0.752397 0.500000 Mg\n0.246421 0.000000 0.500000 Mg\n0.247603 0.500000 0.500000 Mg\n0.753579 0.000000 0.500000 Mg\n0.752397 0.500000 0.500000 Mg\n0.245531 0.245531 0.000000 Mg\n0.245531 0.754469 0.000000 Mg\n0.754469 0.245531 0.000000 Mg\n0.754469 0.754469 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.261048 0.000000 0.000000 O\n0.256073 0.500000 0.000000 O\n0.738952 0.000000 0.000000 O\n0.743927 0.500000 0.000000 O\n0.250355 0.250355 0.500000 O\n0.250355 0.749645 0.500000 O\n0.749645 0.250355 0.500000 O\n0.749645 0.749645 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261048 0.000000 O\n0.000000 0.738952 0.000000 O\n0.500000 0.256073 0.000000 O\n0.500000 0.743927 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mg-O",
"density": 3.7646973210705075,
"density_atomic": 0.10258763601069185,
"volume": 311.9284276778238,
"volume_molar": 5.870240307879172,
"formula_full": "Mg14 Cr1 Co1 O16",
"formula_reduced": "Mg14CrCoO16",
"formula_anonymous": "ABC14D16",
"energy": -209.28804186,
"energy_per_atom": -6.540251308125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.65904186,
"band_gap": 0.3236999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7994344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.003000Z",
"spacegroup": 123
},
{
"id": "mp-27748",
"created_at": "2022-09-04T14:44:53.899304Z",
"structure_string": "Be4 B24 H56\n1.0\n8.640385 0.000000 0.000000\n0.000000 8.736680 0.000000\n0.000000 7.315715 10.846830\nBe B H\n4 24 56\ndirect\n0.167827 0.520661 0.823317 Be\n0.667827 0.479339 0.676683 Be\n0.832173 0.479339 0.176683 Be\n0.332173 0.520661 0.323317 Be\n0.247958 0.600987 0.426474 B\n0.747958 0.399013 0.073526 B\n0.752042 0.399013 0.573526 B\n0.252042 0.600987 0.926474 B\n0.236213 0.844209 0.344128 B\n0.736213 0.155791 0.155872 B\n0.763787 0.155791 0.655872 B\n0.263787 0.844209 0.844128 B\n0.310255 0.943322 0.197009 B\n0.810255 0.056678 0.302991 B\n0.689745 0.056678 0.802991 B\n0.189745 0.943322 0.697009 B\n0.373040 0.769519 0.177293 B\n0.873040 0.230481 0.322707 B\n0.626960 0.230481 0.822707 B\n0.126960 0.769519 0.677293 B\n0.395772 0.746338 0.320971 B\n0.895772 0.253662 0.179029 B\n0.604228 0.253662 0.679029 B\n0.104228 0.746338 0.820971 B\n0.097448 0.291115 0.854691 B\n0.597448 0.708885 0.645309 B\n0.902552 0.708885 0.145309 B\n0.402552 0.291115 0.354691 B\n0.457293 0.291131 0.269895 H\n0.957293 0.708869 0.230105 H\n0.542707 0.708869 0.730105 H\n0.042707 0.291131 0.769895 H\n0.399276 0.146714 0.453868 H\n0.899276 0.853286 0.046132 H\n0.600724 0.853286 0.546132 H\n0.100724 0.146714 0.953868 H\n0.266040 0.351192 0.325285 H\n0.766040 0.648808 0.174715 H\n0.733960 0.648808 0.674715 H\n0.233960 0.351192 0.825285 H\n0.479221 0.402517 0.367420 H\n0.979221 0.597483 0.132580 H\n0.520779 0.597483 0.632580 H\n0.020779 0.402517 0.867420 H\n0.179933 0.504635 0.397468 H\n0.679933 0.495365 0.102532 H\n0.820067 0.495365 0.602532 H\n0.320067 0.504635 0.897468 H\n0.267317 0.902560 0.116097 H\n0.126212 0.713204 0.395804 H\n0.873788 0.286796 0.604196 H\n0.373788 0.713204 0.895804 H\n0.164946 0.944545 0.233680 H\n0.664946 0.055455 0.266320 H\n0.835054 0.055455 0.766320 H\n0.335054 0.944545 0.733680 H\n0.979810 0.756188 0.856747 H\n0.479810 0.243812 0.643253 H\n0.020190 0.243812 0.143253 H\n0.520190 0.756188 0.356747 H\n0.021984 0.808024 0.607320 H\n0.521984 0.191976 0.892680 H\n0.978016 0.191976 0.392680 H\n0.478016 0.808024 0.107320 H\n0.142658 0.097796 0.638470 H\n0.642658 0.902204 0.861530 H\n0.857342 0.902204 0.361530 H\n0.357342 0.097796 0.138470 H\n0.270035 0.927253 0.891421 H\n0.770035 0.072747 0.608579 H\n0.729965 0.072747 0.108579 H\n0.229965 0.927253 0.391421 H\n0.238760 0.519516 0.035870 H\n0.738760 0.480484 0.464130 H\n0.761240 0.480484 0.964130 H\n0.261240 0.519516 0.535870 H\n0.212978 0.650544 0.682550 H\n0.712978 0.349456 0.817450 H\n0.787022 0.349456 0.317450 H\n0.287022 0.650544 0.182550 H\n0.232683 0.902560 0.616097 H\n0.732683 0.097440 0.883903 H\n0.767317 0.097440 0.383903 H\n0.626212 0.286796 0.104196 H\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Be",
"B",
"H"
],
"chemical_system": "B-Be-H",
"density": 0.7137675534682316,
"density_atomic": 0.10258808645964311,
"volume": 818.8085273726649,
"volume_molar": 5.870214532531549,
"formula_full": "Be4 B24 H56",
"formula_reduced": "Be(B3H7)2",
"formula_anonymous": "AB6C14",
"energy": -382.04747677000006,
"energy_per_atom": -4.548184247261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.02347677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.490000Z",
"spacegroup": 14
},
{
"id": "mp-753558",
"created_at": "2022-09-04T14:47:17.032210Z",
"structure_string": "Li20 Mn4 O12 F8\n1.0\n-4.766881 -1.974067 0.003796\n4.768478 -5.926112 -0.007856\n1.016925 -1.969853 11.385658\nLi Mn O F\n20 4 12 8\ndirect\n0.876354 0.128029 0.748071 Li\n0.126355 0.878028 0.248070 Li\n0.376354 0.628029 0.748071 Li\n0.626354 0.378030 0.248072 Li\n0.459369 0.868498 0.936687 Li\n0.709366 0.618495 0.436686 Li\n0.959366 0.368495 0.936686 Li\n0.209369 0.118498 0.436687 Li\n0.290944 0.384404 0.559450 Li\n0.540944 0.134403 0.059451 Li\n0.790947 0.884406 0.559451 Li\n0.040947 0.634406 0.059452 Li\n0.274847 0.025737 0.653568 Li\n0.524834 0.775741 0.153569 Li\n0.774851 0.525737 0.653571 Li\n0.024841 0.275741 0.153568 Li\n0.475864 0.227477 0.842863 Li\n0.725864 0.977476 0.342861 Li\n0.975859 0.727478 0.842860 Li\n0.225874 0.477475 0.342861 Li\n0.250394 0.751330 0.498084 Mn\n0.500424 0.501347 0.998074 Mn\n0.000412 0.001342 0.998088 Mn\n0.750409 0.251333 0.498076 Mn\n0.250593 0.251426 0.997736 O\n0.500617 0.001452 0.497737 O\n0.750616 0.751452 0.997737 O\n0.000595 0.501426 0.497737 O\n0.747685 0.114848 0.909625 O\n0.997679 0.864847 0.409627 O\n0.247685 0.614850 0.909622 O\n0.497679 0.364850 0.409628 O\n0.002910 0.138062 0.586683 O\n0.252915 0.888060 0.086681 O\n0.502911 0.638060 0.586686 O\n0.752916 0.388062 0.086681 O\n0.570309 0.253201 0.675143 F\n0.820294 0.003189 0.175142 F\n0.070294 0.753194 0.675153 F\n0.320294 0.503202 0.175153 F\n0.181840 0.999986 0.821125 F\n0.431855 0.749985 0.321115 F\n0.681854 0.499993 0.821115 F\n0.931855 0.249998 0.321127 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.7200960173317603,
"density_atomic": 0.10259098794023017,
"volume": 428.88757466332754,
"volume_molar": 5.870048510994473,
"formula_full": "Li20 Mn4 O12 F8",
"formula_reduced": "Li5MnO3F2",
"formula_anonymous": "AB2C3D5",
"energy": -257.05736571,
"energy_per_atom": -5.842212857045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.44536571000003,
"band_gap": 0.9852,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.909000Z",
"spacegroup": 12
},
{
"id": "mp-37621",
"created_at": "2022-09-04T14:43:06.560250Z",
"structure_string": "Al12 Co6 O24\n1.0\n2.884631 5.011826 0.000000\n-2.884631 5.011826 0.000000\n0.000000 0.099215 14.158640\nAl Co O\n12 6 24\ndirect\n0.331667 0.331667 0.914722 Al\n0.832503 0.329544 0.792014 Al\n0.834016 0.834016 0.792176 Al\n0.329544 0.832503 0.792014 Al\n0.166778 0.666041 0.457827 Al\n0.999723 0.999723 0.624282 Al\n0.166632 0.166632 0.457836 Al\n0.666041 0.166778 0.457827 Al\n0.504216 0.996155 0.125103 Al\n0.333303 0.333303 0.291126 Al\n0.502534 0.502534 0.125023 Al\n0.996155 0.504216 0.125103 Al\n0.001108 0.001108 0.002340 Co\n0.333119 0.333119 0.666598 Co\n0.666663 0.666663 0.960497 Co\n0.666484 0.666484 0.584908 Co\n0.666440 0.666440 0.334020 Co\n0.999788 0.999788 0.247230 Co\n0.991308 0.501457 0.867904 O\n0.666939 0.666939 0.727612 O\n0.497961 0.497961 0.864113 O\n0.501457 0.991308 0.867904 O\n0.146065 0.706237 0.712056 O\n0.295779 0.851109 0.536780 O\n0.146234 0.146234 0.712429 O\n0.000380 0.000380 0.388622 O\n0.852089 0.852089 0.537004 O\n0.998650 0.998650 0.861258 O\n0.851109 0.295779 0.536780 O\n0.706237 0.146065 0.712056 O\n0.623998 0.188599 0.202501 O\n0.481194 0.038534 0.379929 O\n0.480233 0.480233 0.379770 O\n0.334073 0.334073 0.043914 O\n0.332571 0.332571 0.527361 O\n0.188016 0.188016 0.201922 O\n0.188599 0.623998 0.202501 O\n0.038534 0.481194 0.379929 O\n0.819335 0.365855 0.051740 O\n0.824192 0.824192 0.056549 O\n0.665594 0.665594 0.196142 O\n0.365855 0.819335 0.051740 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.305021753101776,
"density_atomic": 0.10259152937859708,
"volume": 409.39052428983626,
"volume_molar": 5.8700175311514124,
"formula_full": "Al12 Co6 O24",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -326.0754408,
"energy_per_atom": -7.763700971428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.7594408,
"band_gap": 2.4719000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9971372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.548000Z",
"spacegroup": 8
},
{
"id": "mp-1037926",
"created_at": "2022-09-04T14:40:29.195093Z",
"structure_string": "Mg30 Mn1 Zn1 O32\n1.0\n8.541006 0.000000 0.000000\n0.000000 8.541006 0.000000\n0.000000 0.000000 8.551632\nMg Mn Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249524 0.250235 Mg\n0.000000 0.249524 0.749765 Mg\n0.000000 0.750476 0.250235 Mg\n0.000000 0.750476 0.749765 Mg\n0.500000 0.249816 0.250167 Mg\n0.500000 0.249816 0.749833 Mg\n0.500000 0.750184 0.250167 Mg\n0.500000 0.750184 0.749833 Mg\n0.249524 0.000000 0.250235 Mg\n0.249524 0.000000 0.749765 Mg\n0.249816 0.500000 0.250167 Mg\n0.249816 0.500000 0.749833 Mg\n0.750476 0.000000 0.250235 Mg\n0.750476 0.000000 0.749765 Mg\n0.750184 0.500000 0.250167 Mg\n0.750184 0.500000 0.749833 Mg\n0.250162 0.250162 0.000000 Mg\n0.249811 0.249811 0.500000 Mg\n0.250162 0.749838 0.000000 Mg\n0.249811 0.750189 0.500000 Mg\n0.749838 0.250162 0.000000 Mg\n0.750189 0.249811 0.500000 Mg\n0.749838 0.749838 0.000000 Mg\n0.750189 0.750189 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.253431 0.000000 0.000000 O\n0.254089 0.000000 0.500000 O\n0.249999 0.500000 0.000000 O\n0.250375 0.500000 0.500000 O\n0.746569 0.000000 0.000000 O\n0.745911 0.000000 0.500000 O\n0.750001 0.500000 0.000000 O\n0.749625 0.500000 0.500000 O\n0.249675 0.249675 0.249832 O\n0.249675 0.249675 0.750168 O\n0.249675 0.750325 0.249832 O\n0.249675 0.750325 0.750168 O\n0.750325 0.249675 0.249832 O\n0.750325 0.249675 0.750168 O\n0.750325 0.750325 0.249832 O\n0.750325 0.750325 0.750168 O\n0.000000 0.000000 0.253524 O\n0.000000 0.000000 0.746476 O\n0.000000 0.500000 0.249508 O\n0.000000 0.500000 0.750492 O\n0.500000 0.000000 0.249508 O\n0.500000 0.000000 0.750492 O\n0.500000 0.500000 0.249825 O\n0.500000 0.500000 0.750175 O\n0.000000 0.253431 0.000000 O\n0.000000 0.254089 0.500000 O\n0.000000 0.746569 0.000000 O\n0.000000 0.745911 0.500000 O\n0.500000 0.249999 0.000000 O\n0.500000 0.250375 0.500000 O\n0.500000 0.750001 0.000000 O\n0.500000 0.749625 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mg-Mn-O-Zn",
"density": 3.624036961483367,
"density_atomic": 0.10259186298976511,
"volume": 623.8311512715667,
"volume_molar": 5.869998442859731,
"formula_full": "Mg30 Mn1 Zn1 O32",
"formula_reduced": "Mg30MnZnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.02729617,
"energy_per_atom": -6.35980150265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.37529617,
"band_gap": 2.6988000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0005573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.380000Z",
"spacegroup": 123
},
{
"id": "mp-1245766",
"created_at": "2022-09-04T14:42:38.238348Z",
"structure_string": "Li24 Os8 N16\n1.0\n8.470504 0.000000 0.000000\n5.647002 7.986067 0.000000\n-5.647002 3.993034 6.916138\nLi Os N\n24 8 16\ndirect\n0.222558 0.041982 0.987553 Li\n0.777442 0.764540 0.512447 Li\n0.777442 0.458018 0.764994 Li\n0.222558 0.735460 0.735006 Li\n0.247453 0.764994 0.276987 Li\n0.752547 0.735006 0.029534 Li\n0.247453 0.987553 0.470466 Li\n0.752547 0.512447 0.223013 Li\n0.693478 0.029534 0.735460 Li\n0.693478 0.276987 0.458018 Li\n0.306522 0.223013 0.764540 Li\n0.306522 0.470466 0.041982 Li\n0.777442 0.958018 0.012447 Li\n0.222558 0.235460 0.487553 Li\n0.222558 0.541982 0.235006 Li\n0.777442 0.264540 0.264994 Li\n0.752547 0.235006 0.723013 Li\n0.247453 0.264994 0.970466 Li\n0.752547 0.012447 0.529534 Li\n0.247453 0.487553 0.776987 Li\n0.306522 0.970466 0.264540 Li\n0.306522 0.723013 0.541982 Li\n0.693478 0.776987 0.235460 Li\n0.693478 0.529534 0.958018 Li\n0.227960 0.000000 0.727960 Os\n0.772040 0.727960 0.772040 Os\n0.772040 0.500000 0.500000 Os\n0.227960 0.772040 0.000000 Os\n0.772040 0.000000 0.272040 Os\n0.227960 0.272040 0.227960 Os\n0.227960 0.500000 0.500000 Os\n0.772040 0.227960 0.000000 Os\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.979642 0.750000 N\n0.500000 0.520358 0.250000 N\n0.000000 0.250000 0.729642 N\n0.000000 0.750000 0.770358 N\n0.540717 0.729642 0.520358 N\n0.459283 0.770358 0.979642 N\n0.500000 0.020358 0.250000 N\n0.500000 0.479642 0.750000 N\n0.000000 0.750000 0.270358 N\n0.000000 0.250000 0.229642 N\n0.459283 0.270358 0.479642 N\n0.540717 0.229642 0.020358 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Os",
"N"
],
"chemical_system": "Li-N-Os",
"density": 6.788155377895814,
"density_atomic": 0.10259717099659318,
"volume": 467.84915737680404,
"volume_molar": 5.8696947503552215,
"formula_full": "Li24 Os8 N16",
"formula_reduced": "Li3OsN2",
"formula_anonymous": "AB2C3",
"energy": -278.5654866,
"energy_per_atom": -5.8034476375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.7894866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0494563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.320000Z",
"spacegroup": 206
}
]
}