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=10392",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10390",
"results": [
{
"id": "mp-690493",
"created_at": "2022-09-04T14:42:20.945022Z",
"structure_string": "Li4 Mo4 O8\n1.0\n5.264827 0.000000 0.000000\n0.000000 6.001766 0.000000\n0.000000 2.650960 5.385760\nLi Mo O\n4 4 8\ndirect\n0.003538 0.252155 0.251672 Li\n0.496462 0.252155 0.751672 Li\n0.503538 0.747845 0.248328 Li\n0.996462 0.747845 0.748328 Li\n0.501583 0.249816 0.249801 Mo\n0.998417 0.249816 0.749801 Mo\n0.001583 0.750184 0.250199 Mo\n0.498417 0.750184 0.750199 Mo\n0.767116 0.415915 0.414407 O\n0.266391 0.085723 0.584093 O\n0.267116 0.584085 0.085593 O\n0.766391 0.914277 0.915907 O\n0.233609 0.085723 0.084093 O\n0.732884 0.415915 0.914407 O\n0.733609 0.914277 0.415907 O\n0.232884 0.584085 0.585593 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 5.264363164784852,
"density_atomic": 0.09401774320854345,
"volume": 170.1806430782958,
"volume_molar": 6.405323670280106,
"formula_full": "Li4 Mo4 O8",
"formula_reduced": "LiMoO2",
"formula_anonymous": "ABC2",
"energy": -121.57128555,
"energy_per_atom": -7.598205346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.26728555,
"band_gap": 1.8222999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.051000Z",
"spacegroup": 14
},
{
"id": "mp-774186",
"created_at": "2022-09-04T14:42:48.667033Z",
"structure_string": "Li4 V4 P8 H20 O36\n1.0\n6.459183 0.000000 0.000000\n0.000000 7.869138 0.000000\n0.000000 0.000000 15.139811\nLi V P H O\n4 4 8 20 36\ndirect\n0.227861 0.761461 0.030195 Li\n0.727861 0.261461 0.469805 Li\n0.272139 0.761461 0.530195 Li\n0.772139 0.261461 0.969805 Li\n0.938404 0.249393 0.190946 V\n0.438404 0.749393 0.309054 V\n0.561596 0.249393 0.690946 V\n0.061596 0.749393 0.809054 V\n0.633080 0.937405 0.131786 P\n0.642434 0.565538 0.132738 P\n0.133080 0.437405 0.368214 P\n0.142434 0.065538 0.367262 P\n0.866920 0.937405 0.631786 P\n0.857566 0.565538 0.632738 P\n0.366920 0.437405 0.868214 P\n0.357566 0.065538 0.867262 P\n0.493485 0.504884 0.007052 H\n0.284829 0.348931 0.096539 H\n0.283931 0.145405 0.094931 H\n0.104332 0.852153 0.225084 H\n0.105836 0.644686 0.225530 H\n0.604332 0.352153 0.274916 H\n0.605836 0.144686 0.274470 H\n0.784829 0.848931 0.403461 H\n0.783931 0.645405 0.405069 H\n0.993485 0.004884 0.492948 H\n0.006515 0.504884 0.507052 H\n0.215171 0.348931 0.596539 H\n0.216069 0.145405 0.594931 H\n0.395668 0.852153 0.725084 H\n0.394164 0.644686 0.725530 H\n0.895668 0.352153 0.774916 H\n0.894164 0.144686 0.774470 H\n0.715171 0.848931 0.903461 H\n0.716069 0.645405 0.905069 H\n0.506515 0.004884 0.992948 H\n0.437512 0.944645 0.071320 O\n0.441603 0.553088 0.071566 O\n0.195968 0.247470 0.098997 O\n0.739505 0.751308 0.112439 O\n0.799893 0.436273 0.101392 O\n0.792285 0.067312 0.101931 O\n0.184127 0.748687 0.208935 O\n0.578074 0.944189 0.229494 O\n0.579767 0.555773 0.228828 O\n0.078074 0.444189 0.270506 O\n0.079767 0.055773 0.271172 O\n0.684127 0.248687 0.291065 O\n0.299892 0.936273 0.398608 O\n0.292285 0.567312 0.398069 O\n0.239505 0.251308 0.387561 O\n0.695968 0.747470 0.401003 O\n0.937512 0.444645 0.428680 O\n0.941603 0.053088 0.428434 O\n0.062488 0.944645 0.571320 O\n0.058397 0.553088 0.571566 O\n0.304032 0.247470 0.598997 O\n0.760495 0.751308 0.612439 O\n0.700107 0.436273 0.601392 O\n0.707715 0.067312 0.601931 O\n0.315873 0.748687 0.708935 O\n0.921926 0.944189 0.729494 O\n0.920233 0.555773 0.728828 O\n0.421926 0.444189 0.770506 O\n0.420233 0.055773 0.771172 O\n0.815873 0.248687 0.791065 O\n0.200107 0.936273 0.898608 O\n0.207715 0.567312 0.898069 O\n0.260495 0.251308 0.887561 O\n0.804032 0.747470 0.901003 O\n0.562488 0.444645 0.928680 O\n0.558397 0.053088 0.928434 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.320689639896615,
"density_atomic": 0.09356367941850621,
"volume": 769.5293777187532,
"volume_molar": 6.436408654968805,
"formula_full": "Li4 V4 P8 H20 O36",
"formula_reduced": "LiVP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -480.95836056,
"energy_per_atom": -6.67997723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.4263605599999,
"band_gap": 2.2968,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.502000Z",
"spacegroup": 33
},
{
"id": "mp-775776",
"created_at": "2022-09-04T14:44:25.835270Z",
"structure_string": "Li8 V4 F16\n1.0\n6.116492 0.000000 0.000000\n0.000000 6.116492 0.000000\n0.000000 0.000000 8.542421\nLi V F\n8 4 16\ndirect\n0.252785 0.252785 0.375000 Li\n0.252785 0.747215 0.125000 Li\n0.278726 0.500000 0.750000 Li\n0.500000 0.278726 0.000000 Li\n0.500000 0.721274 0.500000 Li\n0.721274 0.500000 0.250000 Li\n0.747215 0.252785 0.625000 Li\n0.747215 0.747215 0.875000 Li\n0.000000 0.264709 0.000000 V\n0.000000 0.735291 0.500000 V\n0.264709 0.000000 0.750000 V\n0.735291 0.000000 0.250000 V\n0.020369 0.251339 0.752024 F\n0.020369 0.748661 0.747976 F\n0.251339 0.020369 0.997976 F\n0.251339 0.979631 0.502024 F\n0.254060 0.492786 0.991807 F\n0.254060 0.507214 0.508193 F\n0.492786 0.254060 0.758193 F\n0.492786 0.745940 0.741807 F\n0.507214 0.254060 0.241807 F\n0.507214 0.745940 0.258193 F\n0.745940 0.507214 0.491807 F\n0.745940 0.492786 0.008193 F\n0.748661 0.979631 0.497976 F\n0.748661 0.020369 0.002024 F\n0.979631 0.251339 0.247976 F\n0.979631 0.748661 0.252024 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.9267035153908183,
"density_atomic": 0.08761374332759943,
"volume": 319.5845644364752,
"volume_molar": 6.873511541999084,
"formula_full": "Li8 V4 F16",
"formula_reduced": "Li2VF4",
"formula_anonymous": "AB2C4",
"energy": -168.37075028,
"energy_per_atom": -6.013241081428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.17875028,
"band_gap": 2.7537000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.628000Z",
"spacegroup": 91
},
{
"id": "mp-766413",
"created_at": "2022-09-04T14:40:27.557947Z",
"structure_string": "K8 Li12 Cr4 O16\n1.0\n8.975624 0.000000 0.000000\n0.000000 5.584788 0.000000\n0.000000 3.743766 10.409273\nK Li Cr O\n8 12 4 16\ndirect\n0.226675 0.716381 0.892215 K\n0.493117 0.705321 0.637709 K\n0.273325 0.716381 0.392215 K\n0.993117 0.294679 0.862291 K\n0.006883 0.705321 0.137709 K\n0.726675 0.283619 0.607785 K\n0.506883 0.294679 0.362291 K\n0.773325 0.283619 0.107785 K\n0.963234 0.896881 0.705630 Li\n0.733725 0.616802 0.800648 Li\n0.536766 0.896881 0.205630 Li\n0.502540 0.377984 0.927674 Li\n0.002540 0.622016 0.572326 Li\n0.233725 0.383198 0.699352 Li\n0.766275 0.616802 0.300648 Li\n0.997460 0.377984 0.427674 Li\n0.497460 0.622016 0.072326 Li\n0.463234 0.103119 0.794370 Li\n0.266275 0.383198 0.199352 Li\n0.036766 0.103119 0.294370 Li\n0.708747 0.905890 0.937032 Cr\n0.791253 0.905890 0.437032 Cr\n0.208747 0.094110 0.562968 Cr\n0.291253 0.094110 0.062968 Cr\n0.890285 0.771403 0.893233 O\n0.543619 0.752598 0.876415 O\n0.802389 0.750862 0.622973 O\n0.161971 0.744681 0.651531 O\n0.609715 0.771403 0.393233 O\n0.956381 0.752598 0.376415 O\n0.661971 0.255319 0.848469 O\n0.302389 0.249138 0.877027 O\n0.697611 0.750862 0.122973 O\n0.338029 0.744681 0.151531 O\n0.043619 0.247402 0.623585 O\n0.390285 0.228597 0.606767 O\n0.838029 0.255319 0.348469 O\n0.197611 0.249138 0.377027 O\n0.456381 0.247402 0.123585 O\n0.109715 0.228597 0.106767 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.737049626129093,
"density_atomic": 0.07665990020780533,
"volume": 521.7851822343919,
"volume_molar": 7.855659534744397,
"formula_full": "K8 Li12 Cr4 O16",
"formula_reduced": "K2Li3CrO4",
"formula_anonymous": "AB2C3D4",
"energy": -226.36936173000004,
"energy_per_atom": -5.659234043250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.38136173,
"band_gap": 1.0503999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.170000Z",
"spacegroup": 14
},
{
"id": "mp-734142",
"created_at": "2022-09-04T14:47:20.003863Z",
"structure_string": "Al8 Si12 H12 O48\n1.0\n6.633812 0.000000 0.000000\n0.000000 12.450070 0.000000\n0.000000 0.094540 12.883907\nAl Si H O\n8 12 12 48\ndirect\n0.117875 0.381348 0.324445 Al\n0.617875 0.618652 0.675555 Al\n0.111535 0.125049 0.182233 Al\n0.611535 0.874951 0.817767 Al\n0.861180 0.326406 0.879577 Al\n0.361180 0.673594 0.120423 Al\n0.863025 0.171660 0.619082 Al\n0.363025 0.828340 0.380918 Al\n0.501453 0.266183 0.255857 Si\n0.001453 0.733817 0.744143 Si\n0.245573 0.237958 0.753401 Si\n0.745573 0.762042 0.246599 Si\n0.121493 0.622595 0.323008 Si\n0.621493 0.377405 0.676992 Si\n0.122136 0.885086 0.175457 Si\n0.622136 0.114914 0.824543 Si\n0.867245 0.322525 0.121536 Si\n0.367245 0.677475 0.878464 Si\n0.871081 0.172074 0.379672 Si\n0.371081 0.827926 0.620328 Si\n0.097734 0.510620 0.507320 H\n0.597734 0.489380 0.492680 H\n0.998272 0.574076 0.631035 H\n0.498272 0.425924 0.368965 H\n0.234445 0.492000 0.611346 H\n0.734445 0.508000 0.388654 H\n0.272810 0.899100 0.915498 H\n0.772810 0.100900 0.084502 H\n0.164273 0.986031 0.005512 H\n0.664273 0.013969 0.994488 H\n0.238707 0.028135 0.883448 H\n0.738707 0.971865 0.116552 H\n0.334058 0.193902 0.201220 O\n0.834058 0.806098 0.798780 O\n0.389281 0.361838 0.326536 O\n0.889281 0.638162 0.673464 O\n0.107185 0.301105 0.835963 O\n0.607185 0.698895 0.164037 O\n0.111114 0.179625 0.665389 O\n0.611114 0.820375 0.334611 O\n0.076350 0.507989 0.384295 O\n0.576350 0.492011 0.615705 O\n0.135201 0.001480 0.112361 O\n0.635201 0.998520 0.887639 O\n0.866541 0.381510 0.006241 O\n0.366541 0.618490 0.993759 O\n0.848619 0.111722 0.494321 O\n0.348619 0.888278 0.505679 O\n0.026216 0.379392 0.197705 O\n0.526216 0.620608 0.802295 O\n0.990806 0.094863 0.300432 O\n0.490806 0.905137 0.699568 O\n0.230219 0.795444 0.105562 O\n0.730219 0.204556 0.894438 O\n0.252162 0.701291 0.395942 O\n0.752162 0.298709 0.604058 O\n0.233556 0.596916 0.214118 O\n0.733556 0.403084 0.785882 O\n0.221707 0.898623 0.288753 O\n0.721707 0.101377 0.711247 O\n0.926006 0.194570 0.106223 O\n0.426006 0.805430 0.893777 O\n0.994415 0.282952 0.398457 O\n0.494415 0.717048 0.601543 O\n0.898744 0.676933 0.302534 O\n0.398744 0.323067 0.697466 O\n0.875812 0.856996 0.183786 O\n0.375812 0.143004 0.816214 O\n0.643035 0.196740 0.335434 O\n0.143035 0.803260 0.664566 O\n0.637886 0.329638 0.169272 O\n0.137886 0.670362 0.830728 O\n0.097902 0.506062 0.586525 O\n0.597902 0.493938 0.413475 O\n0.181360 0.966483 0.923900 O\n0.681360 0.033517 0.076100 O\n0.366487 0.052632 0.522017 O\n0.866487 0.947368 0.477983 O\n0.355900 0.450479 0.988767 O\n0.855900 0.549521 0.011233 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-O-Si",
"density": 2.080073707323547,
"density_atomic": 0.07518088830841052,
"volume": 1064.1002228095563,
"volume_molar": 8.010201655633137,
"formula_full": "Al8 Si12 H12 O48",
"formula_reduced": "Al2Si3(HO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -567.60200535,
"energy_per_atom": -7.095025066875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.62600535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.418000Z",
"spacegroup": 4
},
{
"id": "mp-1200185",
"created_at": "2022-09-04T14:44:18.275521Z",
"structure_string": "Cu20 Si16 O56\n1.0\n5.402163 0.000000 0.000000\n0.000000 9.834436 0.000000\n0.000000 0.000000 20.086711\nCu Si O\n20 16 56\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.950312 0.171793 0.475871 Cu\n0.549688 0.671793 0.524129 Cu\n0.450312 0.828207 0.024129 Cu\n0.049688 0.328207 0.975871 Cu\n0.049688 0.828207 0.524129 Cu\n0.450312 0.328207 0.475871 Cu\n0.549688 0.171793 0.975871 Cu\n0.950312 0.671793 0.024129 Cu\n0.020118 0.251092 0.220294 Cu\n0.479882 0.751092 0.779706 Cu\n0.520118 0.748908 0.279706 Cu\n0.979882 0.248908 0.720294 Cu\n0.979882 0.748908 0.779706 Cu\n0.520118 0.248908 0.220294 Cu\n0.479882 0.251092 0.720294 Cu\n0.020118 0.751092 0.279706 Cu\n0.264161 0.100743 0.344408 Si\n0.235839 0.600743 0.655592 Si\n0.764161 0.899257 0.155592 Si\n0.735839 0.399257 0.844408 Si\n0.735839 0.899257 0.655592 Si\n0.764161 0.399257 0.344408 Si\n0.235839 0.100743 0.844408 Si\n0.264161 0.600743 0.155592 Si\n0.274491 0.548994 0.365772 Si\n0.225509 0.048994 0.634228 Si\n0.774491 0.451006 0.134228 Si\n0.725509 0.951006 0.865772 Si\n0.725509 0.451006 0.634228 Si\n0.774491 0.951006 0.365772 Si\n0.225509 0.548994 0.865772 Si\n0.274491 0.048994 0.134228 Si\n0.523806 0.495375 0.327156 O\n0.976194 0.995375 0.672844 O\n0.023806 0.504625 0.172844 O\n0.476194 0.004625 0.827156 O\n0.476194 0.504625 0.672844 O\n0.023806 0.004625 0.327156 O\n0.976194 0.495375 0.827156 O\n0.523806 0.995375 0.172844 O\n0.241191 0.154694 0.420383 O\n0.258809 0.654694 0.579617 O\n0.741191 0.845306 0.079617 O\n0.758809 0.345306 0.920383 O\n0.758809 0.845306 0.579617 O\n0.741191 0.345306 0.420383 O\n0.258809 0.154694 0.920383 O\n0.241191 0.654694 0.079617 O\n0.297036 0.508371 0.445638 O\n0.202964 0.008371 0.554362 O\n0.797036 0.491629 0.054362 O\n0.702964 0.991629 0.945638 O\n0.702964 0.491629 0.554362 O\n0.797036 0.991629 0.445638 O\n0.202964 0.508371 0.945638 O\n0.297036 0.008371 0.054362 O\n0.270649 0.218497 0.286212 O\n0.229351 0.718497 0.713788 O\n0.770649 0.781503 0.213788 O\n0.729351 0.281503 0.786212 O\n0.729351 0.781503 0.713788 O\n0.770649 0.281503 0.286212 O\n0.229351 0.218497 0.786212 O\n0.270649 0.718497 0.213788 O\n0.267088 0.711471 0.346437 O\n0.232912 0.211471 0.653563 O\n0.767088 0.288529 0.153563 O\n0.732912 0.788529 0.846437 O\n0.732912 0.288529 0.653563 O\n0.767088 0.788529 0.346437 O\n0.232912 0.711471 0.846437 O\n0.267088 0.211471 0.153563 O\n0.521257 0.015303 0.334139 O\n0.978743 0.515303 0.665861 O\n0.021257 0.984697 0.165861 O\n0.478743 0.484697 0.834139 O\n0.478743 0.984697 0.665861 O\n0.021257 0.484697 0.334139 O\n0.978743 0.015303 0.834139 O\n0.521257 0.515303 0.165861 O\n0.376392 0.321909 0.017745 O\n0.123608 0.821909 0.982255 O\n0.876392 0.678091 0.482255 O\n0.623608 0.178091 0.517745 O\n0.623608 0.678091 0.982255 O\n0.876392 0.178091 0.017745 O\n0.123608 0.321909 0.517745 O\n0.376392 0.821909 0.482255 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si",
"density": 4.071018684138031,
"density_atomic": 0.08621083544500176,
"volume": 1067.1512406197646,
"volume_molar": 6.98536411219658,
"formula_full": "Cu20 Si16 O56",
"formula_reduced": "Cu5(Si2O7)2",
"formula_anonymous": "A4B5C14",
"energy": -632.93874957,
"energy_per_atom": -6.879769017065217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.46674957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.099000Z",
"spacegroup": 61
},
{
"id": "mp-729204",
"created_at": "2022-09-04T14:44:30.856608Z",
"structure_string": "In2 S6 N6 O24\n1.0\n5.591904 -7.995388 0.000000\n5.591904 7.995388 0.000000\n-5.840021 0.000000 7.815994\nIn S N O\n2 6 6 24\ndirect\n0.504608 0.504608 0.504608 In\n0.004608 0.004608 0.004608 In\n0.917099 0.602377 0.722699 S\n0.722699 0.917099 0.602377 S\n0.602377 0.722699 0.917099 S\n0.222699 0.102377 0.417099 S\n0.417099 0.222699 0.102377 S\n0.102377 0.417099 0.222699 S\n0.191054 0.336058 0.803493 N\n0.803493 0.191054 0.336058 N\n0.336058 0.803493 0.191054 N\n0.303493 0.836058 0.691054 N\n0.691054 0.303493 0.836058 N\n0.836058 0.691054 0.303493 N\n0.668050 0.732364 0.518683 O\n0.518683 0.668050 0.732364 O\n0.732364 0.518683 0.668050 O\n0.018683 0.232364 0.168050 O\n0.168050 0.018683 0.232364 O\n0.232364 0.168050 0.018683 O\n0.009982 0.783360 0.865120 O\n0.865120 0.009982 0.783360 O\n0.783360 0.865120 0.009982 O\n0.365120 0.283360 0.509982 O\n0.509982 0.365120 0.283360 O\n0.283360 0.509982 0.365120 O\n0.991715 0.510304 0.780332 O\n0.780332 0.991715 0.510304 O\n0.510304 0.780332 0.991715 O\n0.280332 0.010304 0.491715 O\n0.491715 0.280332 0.010304 O\n0.010304 0.491715 0.280332 O\n0.943136 0.594000 0.579563 O\n0.579563 0.943136 0.594000 O\n0.594000 0.579563 0.943136 O\n0.079563 0.094000 0.443136 O\n0.443136 0.079563 0.094000 O\n0.094000 0.443136 0.079563 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"In",
"S",
"N",
"O"
],
"chemical_system": "In-N-O-S",
"density": 2.1147104739144784,
"density_atomic": 0.05437135203911619,
"volume": 698.8974629996657,
"volume_molar": 11.075944471028627,
"formula_full": "In2 S6 N6 O24",
"formula_reduced": "InS3(NO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -217.12405822,
"energy_per_atom": -5.713791005789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.63605822,
"band_gap": 0.1916999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.379000Z",
"spacegroup": 161
},
{
"id": "mp-777358",
"created_at": "2022-09-04T14:44:12.085682Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n12.976762 0.000000 0.000000\n0.000000 7.646575 0.000000\n0.000000 6.374774 9.354551\nLi Cr P O\n4 4 16 48\ndirect\n0.214977 0.679347 0.918489 Li\n0.714977 0.320653 0.581511 Li\n0.285023 0.679347 0.418489 Li\n0.785023 0.320653 0.081511 Li\n0.291019 0.096301 0.500878 Cr\n0.791019 0.903699 0.999122 Cr\n0.208981 0.096301 0.000878 Cr\n0.708981 0.903699 0.499122 Cr\n0.892951 0.645910 0.765175 P\n0.362928 0.185344 0.210709 P\n0.584557 0.067813 0.222062 P\n0.611507 0.478188 0.740711 P\n0.111507 0.521812 0.759289 P\n0.084557 0.932187 0.277938 P\n0.862928 0.814656 0.289291 P\n0.392951 0.354090 0.734825 P\n0.607049 0.645910 0.265175 P\n0.137072 0.185344 0.710709 P\n0.915443 0.067813 0.722062 P\n0.888493 0.478188 0.240711 P\n0.388493 0.521812 0.259289 P\n0.415443 0.932187 0.777938 P\n0.637072 0.814656 0.789291 P\n0.107049 0.354090 0.234825 P\n0.638784 0.575080 0.832785 O\n0.603986 0.077417 0.351015 O\n0.059764 0.174221 0.218097 O\n0.175527 0.709073 0.720965 O\n0.822153 0.750015 0.637517 O\n0.355795 0.026995 0.371707 O\n0.857067 0.463750 0.905078 O\n0.616514 0.661435 0.582558 O\n0.993625 0.582625 0.712380 O\n0.472490 0.170021 0.154878 O\n0.280682 0.169543 0.124430 O\n0.159158 0.827790 0.397412 O\n0.659158 0.172210 0.102588 O\n0.493625 0.417375 0.787620 O\n0.780682 0.830457 0.375570 O\n0.116514 0.338565 0.917442 O\n0.972490 0.829979 0.345122 O\n0.357067 0.536250 0.594922 O\n0.855795 0.973005 0.128293 O\n0.322153 0.249985 0.862483 O\n0.675527 0.290927 0.779035 O\n0.559764 0.825779 0.281903 O\n0.138784 0.424920 0.667215 O\n0.103986 0.922583 0.148985 O\n0.896014 0.077417 0.851015 O\n0.861216 0.575080 0.332785 O\n0.440236 0.174221 0.718097 O\n0.324473 0.709073 0.220965 O\n0.677847 0.750015 0.137517 O\n0.144205 0.026995 0.871707 O\n0.642933 0.463750 0.405078 O\n0.027510 0.170021 0.654878 O\n0.883486 0.661435 0.082558 O\n0.219318 0.169543 0.624430 O\n0.506375 0.582625 0.212380 O\n0.340842 0.827790 0.897412 O\n0.840842 0.172210 0.602588 O\n0.719318 0.830457 0.875570 O\n0.527510 0.829979 0.845122 O\n0.006375 0.417375 0.287620 O\n0.383486 0.338565 0.417442 O\n0.142933 0.536250 0.094922 O\n0.644205 0.973005 0.628293 O\n0.177847 0.249985 0.362483 O\n0.824473 0.290927 0.279035 O\n0.940236 0.825779 0.781903 O\n0.396014 0.922583 0.648985 O\n0.361216 0.424920 0.167215 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.6821393576962578,
"density_atomic": 0.07756686825450179,
"volume": 928.2313650173867,
"volume_molar": 7.763805469418948,
"formula_full": "Li4 Cr4 P16 O48",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -554.40536656,
"energy_per_atom": -7.700074535555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.43336656,
"band_gap": 2.2488,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.946000Z",
"spacegroup": 14
},
{
"id": "mp-695883",
"created_at": "2022-09-04T14:43:12.820454Z",
"structure_string": "Co4 H48 S4 O40\n1.0\n3.639901 5.023164 0.000000\n-3.639901 5.023164 0.000000\n0.000000 3.805082 23.920672\nCo H S O\n4 48 4 40\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.944063 0.055937 0.750000 Co\n0.055937 0.944063 0.250000 Co\n0.036422 0.645641 0.577339 H\n0.354359 0.963578 0.922661 H\n0.963578 0.354359 0.422661 H\n0.645641 0.036422 0.077339 H\n0.292159 0.638093 0.554269 H\n0.361907 0.707841 0.945731 H\n0.707841 0.361907 0.445731 H\n0.638093 0.292159 0.054269 H\n0.267760 0.701870 0.432033 H\n0.298130 0.732240 0.067967 H\n0.732240 0.298130 0.567967 H\n0.701870 0.267760 0.932033 H\n0.305594 0.938067 0.407296 H\n0.061933 0.694406 0.092704 H\n0.694406 0.061933 0.592704 H\n0.938067 0.305594 0.907296 H\n0.653817 0.936533 0.449878 H\n0.063467 0.346183 0.050122 H\n0.346183 0.063467 0.550122 H\n0.936533 0.653817 0.949878 H\n0.697132 0.751303 0.503666 H\n0.248697 0.302868 0.996334 H\n0.302868 0.248697 0.496334 H\n0.751303 0.697132 0.003666 H\n0.272696 0.065571 0.810784 H\n0.934429 0.727304 0.689216 H\n0.727304 0.934429 0.189216 H\n0.065571 0.272696 0.310784 H\n0.327267 0.809575 0.799253 H\n0.190425 0.672733 0.700747 H\n0.672734 0.190425 0.200747 H\n0.809575 0.327267 0.299253 H\n0.710738 0.439844 0.800433 H\n0.560156 0.289262 0.699567 H\n0.289262 0.560156 0.199567 H\n0.439844 0.710738 0.300433 H\n0.929229 0.490214 0.765240 H\n0.509786 0.070771 0.734760 H\n0.070771 0.509786 0.234760 H\n0.490214 0.929229 0.265240 H\n0.671606 0.000532 0.843619 H\n0.999468 0.328394 0.656381 H\n0.328394 0.999468 0.156381 H\n0.000532 0.671606 0.343619 H\n0.895788 0.782184 0.845265 H\n0.217816 0.104212 0.654735 H\n0.104212 0.217816 0.154735 H\n0.782184 0.895788 0.345265 H\n0.580306 0.678146 0.622803 S\n0.321854 0.419694 0.877197 S\n0.419694 0.321854 0.377197 S\n0.678146 0.580306 0.122803 S\n0.823093 0.625597 0.634922 O\n0.374403 0.176907 0.865078 O\n0.176907 0.374403 0.365078 O\n0.625597 0.823093 0.134922 O\n0.455053 0.568510 0.668114 O\n0.431490 0.544947 0.831886 O\n0.544947 0.431490 0.331886 O\n0.568510 0.455053 0.168114 O\n0.578062 0.589002 0.567929 O\n0.410998 0.421938 0.932071 O\n0.421938 0.410998 0.432071 O\n0.589002 0.578062 0.067929 O\n0.470578 0.931057 0.617160 O\n0.068943 0.529422 0.882840 O\n0.529422 0.068943 0.382840 O\n0.931057 0.470578 0.117160 O\n0.134407 0.677687 0.543835 O\n0.322313 0.865593 0.956165 O\n0.865593 0.322313 0.456165 O\n0.677687 0.134407 0.043835 O\n0.192478 0.868827 0.428083 O\n0.131173 0.807522 0.071917 O\n0.807522 0.131173 0.571917 O\n0.868827 0.192478 0.928083 O\n0.752076 0.867986 0.480282 O\n0.132014 0.247924 0.019718 O\n0.247924 0.132014 0.519718 O\n0.867986 0.752076 0.980282 O\n0.271091 0.968406 0.781425 O\n0.031594 0.728909 0.718575 O\n0.728909 0.031594 0.218575 O\n0.968406 0.271091 0.281425 O\n0.865669 0.368562 0.783049 O\n0.631438 0.134331 0.716951 O\n0.134331 0.631438 0.216951 O\n0.368562 0.865669 0.283049 O\n0.799577 0.904085 0.820816 O\n0.095915 0.200423 0.679184 O\n0.200423 0.095915 0.179184 O\n0.904085 0.799577 0.320816 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 1.99773997819151,
"density_atomic": 0.10974909106294306,
"volume": 874.722506311622,
"volume_molar": 5.4871896447381,
"formula_full": "Co4 H48 S4 O40",
"formula_reduced": "CoH12SO10",
"formula_anonymous": "ABC10D12",
"energy": -539.62155039,
"energy_per_atom": -5.621057816562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.58955039,
"band_gap": 2.6673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.595000Z",
"spacegroup": 15
},
{
"id": "mp-757226",
"created_at": "2022-09-04T14:45:28.682022Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n13.714763 0.000000 0.000000\n0.000000 5.160579 0.000000\n0.000000 4.927067 7.971735\nLi V P O\n8 4 8 28\ndirect\n0.603446 0.044210 0.638157 Li\n0.195901 0.568192 0.666805 Li\n0.695901 0.431808 0.833195 Li\n0.103446 0.955790 0.861843 Li\n0.896554 0.044210 0.138157 Li\n0.304099 0.568192 0.166805 Li\n0.804099 0.431808 0.333195 Li\n0.396554 0.955790 0.361843 Li\n0.840035 0.026639 0.765878 V\n0.340035 0.973361 0.734122 V\n0.659965 0.026639 0.265878 V\n0.159965 0.973361 0.234122 V\n0.822521 0.739945 0.531329 P\n0.473625 0.476849 0.725302 P\n0.973625 0.523151 0.774698 P\n0.322521 0.260055 0.968671 P\n0.677479 0.739945 0.031329 P\n0.026375 0.476849 0.225302 P\n0.526375 0.523151 0.274698 P\n0.177479 0.260055 0.468671 P\n0.937312 0.700038 0.575703 O\n0.788821 0.443436 0.544874 O\n0.771399 0.793864 0.659715 O\n0.189558 0.982559 0.648069 O\n0.397105 0.728396 0.623218 O\n0.472106 0.225838 0.682792 O\n0.573088 0.604420 0.723808 O\n0.073088 0.395580 0.776192 O\n0.972106 0.774162 0.817208 O\n0.897105 0.271604 0.876782 O\n0.271399 0.206136 0.840285 O\n0.689558 0.017441 0.851931 O\n0.288821 0.556564 0.955126 O\n0.437312 0.299962 0.924297 O\n0.562688 0.700038 0.075703 O\n0.711179 0.443436 0.044874 O\n0.310442 0.982559 0.148069 O\n0.728601 0.793864 0.159715 O\n0.102895 0.728396 0.123218 O\n0.027894 0.225838 0.182792 O\n0.926912 0.604420 0.223808 O\n0.426912 0.395580 0.276192 O\n0.527894 0.774162 0.317208 O\n0.602895 0.271604 0.376782 O\n0.810442 0.017441 0.351931 O\n0.228601 0.206136 0.340285 O\n0.211179 0.556564 0.455126 O\n0.062688 0.299962 0.424297 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.810887603885845,
"density_atomic": 0.08507493897220572,
"volume": 564.2084564489875,
"volume_molar": 7.07863071399611,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -359.91202568,
"energy_per_atom": -7.498167201666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.87602568,
"band_gap": 2.5694000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.781000Z",
"spacegroup": 14
},
{
"id": "mp-768560",
"created_at": "2022-09-04T14:40:10.396345Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.383485 0.000000 0.000000\n-4.174405 7.310871 0.000000\n-4.174368 -2.401846 7.926147\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.604118 0.670454 0.862228 Li\n0.960099 0.265027 0.906991 Li\n0.794859 0.264550 0.590291 Li\n0.809810 0.070263 0.148711 Li\n0.055998 0.738625 0.116563 Li\n0.392362 0.327426 0.132676 Li\n0.285471 0.140415 0.438384 Mn\n0.710482 0.848344 0.563062 Mn\n0.311646 0.662989 0.960914 V\n0.680307 0.342289 0.033456 V\n0.802172 0.538405 0.752079 P\n0.213638 0.264712 0.757427 P\n0.500579 0.953762 0.758154 P\n0.494870 0.044089 0.238828 P\n0.789243 0.739491 0.243921 P\n0.195644 0.463806 0.245515 P\n0.732519 0.518108 0.890417 O\n0.874650 0.739497 0.741423 O\n0.992776 0.506139 0.821662 O\n0.320184 0.485482 0.828603 O\n0.369104 0.221880 0.904412 O\n0.679527 0.156251 0.900967 O\n0.627536 0.374060 0.590082 O\n0.992147 0.159043 0.743222 O\n0.201577 0.222062 0.594467 O\n0.354268 0.825322 0.829526 O\n0.627728 0.870964 0.759244 O\n0.374442 0.976239 0.593995 O\n0.634404 0.038351 0.412022 O\n0.375907 0.133876 0.242048 O\n0.644977 0.161418 0.168452 O\n0.796087 0.776743 0.404521 O\n0.003918 0.857003 0.250867 O\n0.380037 0.613627 0.409215 O\n0.319995 0.835420 0.111988 O\n0.634653 0.785135 0.098700 O\n0.690761 0.519021 0.175977 O\n0.998811 0.485880 0.165938 O\n0.109427 0.254780 0.247478 O\n0.261188 0.479568 0.102950 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8139486744736697,
"density_atomic": 0.08233872850950005,
"volume": 485.7981259133105,
"volume_molar": 7.313861737985398,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.07616414,
"energy_per_atom": -7.6019041035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.85216414,
"band_gap": 0.7475999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.935000Z",
"spacegroup": 1
},
{
"id": "mp-15361",
"created_at": "2022-09-04T14:41:17.316322Z",
"structure_string": "V6 P18 O54\n1.0\n9.713846 6.730675 0.000000\n-9.713846 6.730675 0.000000\n0.000000 5.824235 7.667951\nV P O\n6 18 54\ndirect\n0.171219 0.330838 0.499216 V\n0.330838 0.171219 0.999216 V\n0.841640 0.665101 0.496295 V\n0.665101 0.841640 0.996295 V\n0.476519 0.986257 0.532839 V\n0.986257 0.476519 0.032839 V\n0.832666 0.120140 0.289191 P\n0.120140 0.832666 0.789191 P\n0.535228 0.495029 0.226280 P\n0.495029 0.535228 0.726280 P\n0.188882 0.816086 0.245991 P\n0.816086 0.188882 0.745991 P\n0.800804 0.404425 0.846934 P\n0.404425 0.800804 0.346934 P\n0.460493 0.733913 0.846747 P\n0.733913 0.460493 0.346747 P\n0.147120 0.084449 0.820755 P\n0.084449 0.147120 0.320755 P\n0.182689 0.576265 0.195655 P\n0.576265 0.182689 0.695655 P\n0.517519 0.244364 0.189245 P\n0.244364 0.517519 0.689245 P\n0.870870 0.923960 0.160562 P\n0.923960 0.870870 0.660562 P\n0.385622 0.422980 0.373312 O\n0.422980 0.385622 0.873312 O\n0.956529 0.224288 0.613674 O\n0.224288 0.956529 0.113674 O\n0.149483 0.148699 0.653822 O\n0.148699 0.149483 0.153822 O\n0.168227 0.278095 0.317132 O\n0.278095 0.168227 0.817132 O\n0.185359 0.512460 0.358904 O\n0.512460 0.185359 0.858904 O\n0.172200 0.392326 0.676699 O\n0.392326 0.172200 0.176699 O\n0.638161 0.599844 0.570502 O\n0.599844 0.638161 0.070502 O\n0.046757 0.722504 0.415456 O\n0.722504 0.046757 0.915456 O\n0.769328 0.483286 0.721376 O\n0.483286 0.769328 0.221376 O\n0.838010 0.568828 0.358380 O\n0.568828 0.838010 0.858380 O\n0.908020 0.845955 0.278633 O\n0.845955 0.908020 0.778633 O\n0.838983 0.766736 0.627376 O\n0.766736 0.838983 0.127376 O\n0.265951 0.915717 0.628785 O\n0.915717 0.265951 0.128785 O\n0.689101 0.069365 0.431839 O\n0.069365 0.689101 0.931839 O\n0.490984 0.912342 0.370521 O\n0.912342 0.490984 0.870521 O\n0.420295 0.794874 0.720599 O\n0.794874 0.420295 0.220599 O\n0.485921 0.055437 0.697546 O\n0.055437 0.485921 0.197546 O\n0.511532 0.170439 0.355842 O\n0.170439 0.511532 0.855842 O\n0.851477 0.311695 0.787227 O\n0.311695 0.851477 0.287227 O\n0.280660 0.658911 0.532596 O\n0.658911 0.280660 0.032596 O\n0.513019 0.636327 0.803358 O\n0.636327 0.513019 0.303358 O\n0.614823 0.322769 0.537002 O\n0.322769 0.614823 0.037002 O\n0.105853 0.923249 0.879453 O\n0.923249 0.105853 0.379453 O\n0.056466 0.012481 0.478231 O\n0.012481 0.056466 0.978231 O\n0.206860 0.730914 0.148477 O\n0.730914 0.206860 0.648477 O\n0.553758 0.401756 0.143888 O\n0.401756 0.553758 0.643888 O\n0.809551 0.004921 0.233961 O\n0.004921 0.809551 0.733961 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.8603459700415277,
"density_atomic": 0.07779209069102719,
"volume": 1002.6726278613411,
"volume_molar": 7.741327822025762,
"formula_full": "V6 P18 O54",
"formula_reduced": "V(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -626.0771616799999,
"energy_per_atom": -8.026630277948717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.77916168,
"band_gap": 2.1791,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.222000Z",
"spacegroup": 9
}
]
}