HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=49",
"results": [
{
"id": "mp-1195102",
"created_at": "2022-09-04T14:43:39.805604Z",
"structure_string": "Rb8 Ag40 P16 S64\n1.0\n12.759448 0.000000 0.000000\n0.000000 12.801018 0.000000\n0.000000 0.000000 18.026973\nRb Ag P S\n8 40 16 64\ndirect\n0.537234 0.264509 0.249135 Rb\n0.037234 0.235491 0.750865 Rb\n0.462766 0.764509 0.250865 Rb\n0.962766 0.735491 0.749135 Rb\n0.462766 0.735491 0.750865 Rb\n0.962766 0.764509 0.249135 Rb\n0.537234 0.235491 0.749135 Rb\n0.037234 0.264509 0.250865 Rb\n0.504919 0.019218 0.370410 Ag\n0.004919 0.480782 0.629590 Ag\n0.495081 0.519218 0.129590 Ag\n0.995081 0.980782 0.870410 Ag\n0.495081 0.980782 0.629590 Ag\n0.995081 0.519218 0.370410 Ag\n0.504919 0.480782 0.870410 Ag\n0.004919 0.019218 0.129590 Ag\n0.758416 0.263534 0.118325 Ag\n0.258416 0.236466 0.881675 Ag\n0.241584 0.763534 0.381675 Ag\n0.741584 0.736466 0.618325 Ag\n0.241584 0.736466 0.881675 Ag\n0.741584 0.763534 0.118325 Ag\n0.758416 0.236466 0.618325 Ag\n0.258416 0.263534 0.381675 Ag\n0.758735 0.247251 0.381634 Ag\n0.258735 0.252749 0.618366 Ag\n0.241265 0.747251 0.118366 Ag\n0.741265 0.752749 0.881634 Ag\n0.241265 0.752749 0.618366 Ag\n0.741265 0.747251 0.381634 Ag\n0.758735 0.252749 0.881634 Ag\n0.258735 0.247251 0.118366 Ag\n0.805241 0.062398 0.031597 Ag\n0.305241 0.437602 0.968403 Ag\n0.194759 0.562398 0.468403 Ag\n0.694759 0.937602 0.531597 Ag\n0.194759 0.937602 0.968403 Ag\n0.694759 0.562398 0.031597 Ag\n0.805241 0.437602 0.531597 Ag\n0.305241 0.062398 0.468403 Ag\n0.982605 0.021483 0.385140 Ag\n0.482605 0.478517 0.614860 Ag\n0.017395 0.521483 0.114860 Ag\n0.517395 0.978517 0.885140 Ag\n0.017395 0.978517 0.614860 Ag\n0.517395 0.521483 0.385140 Ag\n0.982605 0.478517 0.885140 Ag\n0.482605 0.021483 0.114860 Ag\n0.519033 0.244988 0.496773 P\n0.019033 0.255012 0.503227 P\n0.480967 0.744988 0.003227 P\n0.980967 0.755012 0.996773 P\n0.480967 0.755012 0.503227 P\n0.980967 0.744988 0.496773 P\n0.519033 0.255012 0.996773 P\n0.019033 0.244988 0.003227 P\n0.753263 0.021969 0.249200 P\n0.253263 0.478031 0.750800 P\n0.246737 0.521969 0.250800 P\n0.746737 0.978031 0.749200 P\n0.246737 0.978031 0.750800 P\n0.746737 0.521969 0.249200 P\n0.753263 0.478031 0.749200 P\n0.253263 0.021969 0.250800 P\n0.608891 0.154001 0.062039 S\n0.108891 0.345999 0.937961 S\n0.391109 0.654001 0.437961 S\n0.891109 0.845999 0.562039 S\n0.391109 0.845999 0.937961 S\n0.891109 0.654001 0.062039 S\n0.608891 0.345999 0.562039 S\n0.108891 0.154001 0.437961 S\n0.621237 0.139557 0.447303 S\n0.121237 0.360443 0.552697 S\n0.378763 0.639557 0.052697 S\n0.878763 0.860443 0.947303 S\n0.378763 0.860443 0.552697 S\n0.878763 0.639557 0.447303 S\n0.621237 0.360443 0.947303 S\n0.121237 0.139557 0.052697 S\n0.681758 0.453824 0.151517 S\n0.181758 0.046176 0.848483 S\n0.318242 0.953824 0.348483 S\n0.818242 0.546176 0.651517 S\n0.318242 0.546176 0.848483 S\n0.818242 0.953824 0.151517 S\n0.681758 0.046176 0.651517 S\n0.181758 0.453824 0.348483 S\n0.691327 0.451534 0.344880 S\n0.191327 0.048466 0.655120 S\n0.308673 0.951534 0.155120 S\n0.808673 0.548466 0.844880 S\n0.308673 0.548466 0.655120 S\n0.808673 0.951534 0.344880 S\n0.691327 0.048466 0.844880 S\n0.191327 0.451534 0.155120 S\n0.794837 0.177363 0.249266 S\n0.294837 0.322637 0.750734 S\n0.205163 0.677363 0.250734 S\n0.705163 0.822637 0.749266 S\n0.205163 0.822637 0.750734 S\n0.705163 0.677363 0.249266 S\n0.794837 0.322637 0.749266 S\n0.294837 0.177363 0.250734 S\n0.904703 0.497425 0.242783 S\n0.404703 0.002575 0.757217 S\n0.095297 0.997425 0.257217 S\n0.595297 0.502575 0.742783 S\n0.095297 0.502575 0.757217 S\n0.595297 0.997425 0.242783 S\n0.904703 0.002575 0.742783 S\n0.404703 0.497425 0.257217 S\n0.917745 0.342180 0.435716 S\n0.417745 0.157820 0.564284 S\n0.082255 0.842180 0.064284 S\n0.582255 0.657820 0.935716 S\n0.082255 0.657820 0.564284 S\n0.582255 0.842180 0.435716 S\n0.917745 0.157820 0.935716 S\n0.417745 0.342180 0.064284 S\n0.934169 0.334839 0.074854 S\n0.434169 0.165161 0.925146 S\n0.065831 0.834839 0.425146 S\n0.565831 0.665161 0.574854 S\n0.065831 0.665161 0.925146 S\n0.565831 0.834839 0.074854 S\n0.934169 0.165161 0.574854 S\n0.434169 0.334839 0.425146 S\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-Rb-S",
"density": 4.255776533341282,
"density_atomic": 0.043472114685652305,
"volume": 2944.416229244205,
"volume_molar": 13.852882022294555,
"formula_full": "Rb8 Ag40 P16 S64",
"formula_reduced": "RbAg5(PS4)2",
"formula_anonymous": "AB2C5D8",
"energy": -545.35047434,
"energy_per_atom": -4.26055058078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.15847434,
"band_gap": 1.1624999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0429694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.926000Z",
"spacegroup": 61
},
{
"id": "mp-677336",
"created_at": "2022-09-04T14:43:35.463566Z",
"structure_string": "Na20 Zr12 Si14 P4 O72\n1.0\n-9.244085 0.000000 0.000000\n4.613177 8.117029 0.000000\n-0.019111 -0.394550 -22.753959\nNa Zr Si P O\n20 12 14 4 72\ndirect\n0.552571 0.753964 0.052114 Na\n0.478505 0.790003 0.226594 Na\n0.112803 0.841394 0.134971 Na\n0.530187 0.433184 0.214638 Na\n0.049714 0.500831 0.298164 Na\n0.117071 0.463962 0.091721 Na\n0.269083 0.154008 0.369473 Na\n0.983348 0.031325 0.024832 Na\n0.801831 0.250840 0.447729 Na\n0.021131 0.014934 0.501694 Na\n0.212432 0.784264 0.533169 Na\n0.744086 0.862515 0.627602 Na\n0.689175 0.618590 0.414326 Na\n0.898244 0.451581 0.704024 Na\n0.446331 0.522498 0.801212 Na\n0.712122 0.370407 0.857394 Na\n0.870144 0.105507 0.877938 Na\n0.411601 0.188520 0.971282 Na\n0.392560 0.087073 0.745375 Na\n0.323137 0.687024 0.683513 Na\n0.801899 0.610583 0.044185 Zr\n0.526705 0.054947 0.115875 Zr\n0.473409 0.950612 0.380132 Zr\n0.194605 0.390063 0.453187 Zr\n0.134682 0.270343 0.215923 Zr\n0.141321 0.280796 0.710124 Zr\n0.862935 0.731387 0.284607 Zr\n0.865799 0.720253 0.786394 Zr\n0.804355 0.605780 0.550047 Zr\n0.528921 0.067265 0.616163 Zr\n0.462866 0.934436 0.882029 Zr\n0.195957 0.397612 0.950822 Zr\n0.801290 0.899265 0.155154 Si\n0.286850 0.998918 0.248021 Si\n0.232718 0.773665 0.011436 Si\n0.426434 0.565526 0.321732 Si\n0.372364 0.334602 0.083147 Si\n0.465112 0.234103 0.488173 Si\n0.956927 0.327947 0.582798 Si\n0.906216 0.100485 0.347481 Si\n0.096487 0.889899 0.655152 Si\n0.046505 0.673119 0.418010 Si\n0.132315 0.565038 0.819664 Si\n0.625154 0.668140 0.916728 Si\n0.571379 0.443504 0.681196 Si\n0.760265 0.225156 0.986117 Si\n0.858710 0.436229 0.177283 P\n0.531931 0.771754 0.513554 P\n0.709558 0.002447 0.750492 P\n0.202767 0.107862 0.845275 P\n0.701296 0.272926 0.161336 O\n0.667378 0.098084 0.039184 O\n0.839365 0.820706 0.095625 O\n0.395931 0.172870 0.089163 O\n0.635673 0.915575 0.142742 O\n0.756878 0.782031 0.212638 O\n0.383303 0.020962 0.310501 O\n0.381391 0.967740 0.192506 O\n0.342759 0.839140 0.072265 O\n0.438383 0.744784 0.333244 O\n0.611495 0.583830 0.313198 O\n0.554599 0.497804 0.071789 O\n0.098427 0.838777 0.247629 O\n0.378031 0.600027 0.501796 O\n0.053804 0.760291 0.023986 O\n0.220599 0.592375 0.999403 O\n0.318457 0.495432 0.260206 O\n0.342684 0.448213 0.378821 O\n0.287933 0.375129 0.139652 O\n0.512935 0.161680 0.430360 O\n0.248482 0.294849 0.024990 O\n0.057896 0.505510 0.431509 O\n0.292530 0.236747 0.477088 O\n0.438113 0.116595 0.545439 O\n0.907796 0.553148 0.123417 O\n0.011594 0.414564 0.189780 O\n0.277952 0.169146 0.239775 O\n0.076115 0.377516 0.641846 O\n0.820424 0.508995 0.232542 O\n0.031595 0.282386 0.525722 O\n0.998164 0.222581 0.292327 O\n0.017785 0.178543 0.408225 O\n0.118640 0.069941 0.675487 O\n0.282188 0.905106 0.650095 O\n0.968827 0.076777 0.165979 O\n0.233929 0.831322 0.419048 O\n0.775348 0.167603 0.597949 O\n0.053228 0.936961 0.828945 O\n0.723852 0.081098 0.359140 O\n0.901477 0.924577 0.335966 O\n0.995572 0.834197 0.592041 O\n0.994396 0.758942 0.707477 O\n0.945898 0.706269 0.472776 O\n0.168251 0.491173 0.758694 O\n0.940437 0.638565 0.356636 O\n0.734340 0.854374 0.765764 O\n0.958742 0.569949 0.811268 O\n0.108467 0.445435 0.874636 O\n0.563184 0.884496 0.461504 O\n0.692412 0.761269 0.525340 O\n0.932913 0.489217 0.571752 O\n0.736842 0.717026 0.976616 O\n0.492537 0.839295 0.571734 O\n0.710817 0.628244 0.860317 O\n0.669711 0.567640 0.627938 O\n0.673104 0.509100 0.744369 O\n0.773890 0.404102 0.001184 O\n0.941760 0.235936 0.974703 O\n0.623836 0.419570 0.500766 O\n0.880621 0.155385 0.737967 O\n0.441656 0.502970 0.924048 O\n0.390225 0.429889 0.692583 O\n0.557941 0.261785 0.669186 O\n0.651651 0.160802 0.923404 O\n0.630065 0.048701 0.802527 O\n0.591793 0.951706 0.695814 O\n0.233604 0.227323 0.794007 O\n0.366384 0.100060 0.852035 O\n0.600334 0.826760 0.900829 O\n0.161361 0.167414 0.903379 O\n0.323176 0.892364 0.955070 O\n0.293844 0.749102 0.829223 O\n",
"nsites": 122,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.135184589436739,
"density_atomic": 0.07145651504084462,
"volume": 1707.3320736431756,
"volume_molar": 8.427700058640895,
"formula_full": "Na20 Zr12 Si14 P4 O72",
"formula_reduced": "Na10Zr6Si7(PO18)2",
"formula_anonymous": "A2B6C7D10E36",
"energy": -964.30715245,
"energy_per_atom": -7.904156987295082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.84315245,
"band_gap": 3.9808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0263336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.210000Z",
"spacegroup": 1
},
{
"id": "mp-769144",
"created_at": "2022-09-04T14:43:24.738782Z",
"structure_string": "Sn12 Ge12 O36\n1.0\n7.255511 0.000000 0.000000\n0.000000 11.738446 0.000000\n0.000000 6.484284 11.750569\nSn Ge O\n12 12 36\ndirect\n0.694962 0.791091 0.900343 Sn\n0.038880 0.868704 0.681589 Sn\n0.305038 0.791091 0.400343 Sn\n0.961120 0.868704 0.181589 Sn\n0.388070 0.583267 0.835760 Sn\n0.611930 0.583267 0.335760 Sn\n0.388070 0.416733 0.664240 Sn\n0.611930 0.416733 0.164240 Sn\n0.038880 0.131296 0.818411 Sn\n0.694962 0.208909 0.599657 Sn\n0.961120 0.131296 0.318411 Sn\n0.305038 0.208909 0.099657 Sn\n0.174291 0.747878 0.960141 Ge\n0.594905 0.857746 0.612859 Ge\n0.825709 0.747878 0.460141 Ge\n0.881922 0.544943 0.845851 Ge\n0.405095 0.857746 0.112859 Ge\n0.881922 0.455057 0.654149 Ge\n0.118078 0.544943 0.345851 Ge\n0.594905 0.142254 0.887141 Ge\n0.118078 0.455057 0.154149 Ge\n0.174291 0.252122 0.539859 Ge\n0.405095 0.142254 0.387141 Ge\n0.825709 0.252122 0.039859 Ge\n0.025758 0.856452 0.851184 O\n0.500000 0.000000 0.500000 O\n0.726910 0.889429 0.709585 O\n0.380686 0.719576 0.906848 O\n0.788484 0.810985 0.556249 O\n0.417612 0.747083 0.672721 O\n0.974242 0.856452 0.351184 O\n0.500000 0.000000 0.000000 O\n0.697225 0.614967 0.883600 O\n0.067350 0.653277 0.785199 O\n0.273090 0.889429 0.209585 O\n0.619314 0.719576 0.406848 O\n0.962191 0.603619 0.536319 O\n0.211516 0.810985 0.056249 O\n0.772972 0.500000 0.750000 O\n0.582388 0.747083 0.172721 O\n0.962191 0.396381 0.963681 O\n0.302775 0.614967 0.383600 O\n0.932650 0.653277 0.285199 O\n0.067350 0.346723 0.714801 O\n0.697225 0.385033 0.616400 O\n0.037809 0.603619 0.036319 O\n0.417612 0.252917 0.827279 O\n0.227028 0.500000 0.250000 O\n0.788484 0.189015 0.943751 O\n0.037809 0.396381 0.463681 O\n0.380686 0.280424 0.593152 O\n0.726910 0.110571 0.790415 O\n0.932650 0.346723 0.214801 O\n0.302775 0.385033 0.116400 O\n0.025758 0.143548 0.648816 O\n0.582388 0.252917 0.327279 O\n0.211516 0.189015 0.443751 O\n0.619314 0.280424 0.093152 O\n0.273090 0.110571 0.290415 O\n0.974242 0.143548 0.148816 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn",
"density": 4.765659407441949,
"density_atomic": 0.05995338961344088,
"volume": 1000.7774437251948,
"volume_molar": 10.044704392576836,
"formula_full": "Sn12 Ge12 O36",
"formula_reduced": "SnGeO3",
"formula_anonymous": "ABC3",
"energy": -396.0865482,
"energy_per_atom": -6.601442469999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.3545482,
"band_gap": 2.0369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.069000Z",
"spacegroup": 13
},
{
"id": "mp-1245347",
"created_at": "2022-09-04T14:43:40.208908Z",
"structure_string": "Ga24 C24 N56\n1.0\n6.584059 0.000000 0.000000\n0.000000 13.106528 0.000000\n0.000000 0.000000 14.463235\nGa C N\n24 24 56\ndirect\n0.157066 0.530948 0.114294 Ga\n0.342934 0.469052 0.614294 Ga\n0.657066 0.969052 0.885706 Ga\n0.842934 0.030948 0.385706 Ga\n0.348385 0.663493 0.292487 Ga\n0.151615 0.336507 0.792487 Ga\n0.848385 0.836507 0.707513 Ga\n0.651615 0.163493 0.207513 Ga\n0.481234 0.406319 0.217796 Ga\n0.018766 0.593681 0.717796 Ga\n0.981234 0.093681 0.782204 Ga\n0.518766 0.906319 0.282204 Ga\n0.620876 0.655481 0.146725 Ga\n0.879124 0.344519 0.646725 Ga\n0.120876 0.844519 0.853275 Ga\n0.379124 0.155481 0.353275 Ga\n0.469259 0.596103 0.934825 Ga\n0.030741 0.403897 0.434825 Ga\n0.969259 0.903897 0.065175 Ga\n0.530741 0.096103 0.565175 Ga\n0.813560 0.738594 0.355591 Ga\n0.686440 0.261406 0.855591 Ga\n0.313560 0.761406 0.644409 Ga\n0.186440 0.238594 0.144409 Ga\n0.827632 0.865704 0.498366 C\n0.672368 0.134296 0.998366 C\n0.327632 0.634296 0.501634 C\n0.172368 0.365704 0.001634 C\n0.333298 0.863199 0.462251 C\n0.166702 0.136801 0.962251 C\n0.833298 0.636801 0.537749 C\n0.666702 0.363199 0.037749 C\n0.416100 0.437624 0.415311 C\n0.083900 0.562376 0.915311 C\n0.916100 0.062376 0.584689 C\n0.583900 0.937624 0.084689 C\n0.795046 0.696711 0.967840 C\n0.704954 0.303289 0.467840 C\n0.295046 0.803289 0.032160 C\n0.204954 0.196711 0.532160 C\n0.011797 0.757364 0.201209 C\n0.488203 0.242636 0.701209 C\n0.511797 0.742636 0.798791 C\n0.988203 0.257364 0.298791 C\n0.936973 0.522054 0.259782 C\n0.563027 0.477946 0.759782 C\n0.436973 0.977946 0.740218 C\n0.063027 0.022054 0.240218 C\n0.322084 0.643211 0.420256 N\n0.177916 0.356789 0.920256 N\n0.822084 0.856789 0.579744 N\n0.677916 0.143211 0.079744 N\n0.831960 0.878442 0.411099 N\n0.668040 0.121558 0.911099 N\n0.331960 0.621558 0.588901 N\n0.168040 0.378442 0.088901 N\n0.307241 0.850603 0.545236 N\n0.192759 0.149397 0.045236 N\n0.807241 0.649397 0.454764 N\n0.692759 0.350603 0.954764 N\n0.341438 0.881643 0.379491 N\n0.158562 0.118357 0.879491 N\n0.841438 0.618357 0.620509 N\n0.658562 0.381643 0.120509 N\n0.516286 0.443220 0.346729 N\n0.983714 0.556780 0.846729 N\n0.016286 0.056780 0.653271 N\n0.483714 0.943220 0.153271 N\n0.300201 0.430202 0.485220 N\n0.199799 0.569798 0.985220 N\n0.800201 0.069798 0.514780 N\n0.699799 0.930202 0.014780 N\n0.382684 0.744529 0.080432 N\n0.117316 0.255471 0.580432 N\n0.882684 0.755471 0.919568 N\n0.617316 0.244529 0.419568 N\n0.693485 0.629637 0.013682 N\n0.806515 0.370363 0.513682 N\n0.193485 0.870363 0.986318 N\n0.306515 0.129637 0.486318 N\n0.922246 0.777962 0.130498 N\n0.577754 0.222038 0.630498 N\n0.422246 0.722038 0.869502 N\n0.077754 0.277962 0.369502 N\n0.076855 0.731938 0.278668 N\n0.423145 0.268062 0.778668 N\n0.576855 0.768062 0.721332 N\n0.923145 0.231938 0.221332 N\n0.899797 0.556801 0.180372 N\n0.600203 0.443199 0.680372 N\n0.399797 0.943199 0.819628 N\n0.100203 0.056801 0.319628 N\n0.515267 0.505578 0.835844 N\n0.984733 0.494422 0.335844 N\n0.015267 0.994422 0.164156 N\n0.484733 0.005578 0.664156 N\n0.594162 0.744839 0.264899 N\n0.905838 0.255161 0.764899 N\n0.094162 0.755161 0.735101 N\n0.405838 0.244839 0.235101 N\n0.390702 0.556941 0.192797 N\n0.109298 0.443059 0.692797 N\n0.890702 0.943059 0.807203 N\n0.609298 0.056941 0.307203 N\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ga",
"C",
"N"
],
"chemical_system": "C-Ga-N",
"density": 3.653425734253428,
"density_atomic": 0.08332714901799528,
"volume": 1248.092623180234,
"volume_molar": 7.227105248374047,
"formula_full": "Ga24 C24 N56",
"formula_reduced": "Ga3C3N7",
"formula_anonymous": "A3B3C7",
"energy": -770.74783246,
"energy_per_atom": -7.411036850576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.53183246,
"band_gap": 2.1556,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.192000Z",
"spacegroup": 19
},
{
"id": "mp-26297",
"created_at": "2022-09-04T14:43:40.187428Z",
"structure_string": "Li4 V4 P12 O36\n1.0\n9.790460 0.000000 0.000000\n-3.231282 8.913684 0.000000\n-2.350370 -4.055057 8.228156\nLi V P O\n4 4 12 36\ndirect\n0.501788 0.931512 0.345942 Li\n0.332089 0.150506 0.358939 Li\n0.667911 0.849494 0.641061 Li\n0.498212 0.068488 0.654058 Li\n0.274402 0.229189 0.747808 V\n0.213404 0.298460 0.097757 V\n0.786596 0.701540 0.902243 V\n0.725598 0.770811 0.252192 V\n0.077569 0.908845 0.810701 P\n0.105536 0.848558 0.488621 P\n0.163253 0.788823 0.056251 P\n0.353292 0.610729 0.001758 P\n0.294472 0.662752 0.431294 P\n0.408881 0.569110 0.693048 P\n0.591119 0.430890 0.306952 P\n0.705528 0.337248 0.568706 P\n0.646708 0.389271 0.998242 P\n0.836747 0.211177 0.943749 P\n0.894464 0.151442 0.511379 P\n0.922431 0.091155 0.189299 P\n0.072655 0.811383 0.635865 O\n0.001363 0.272113 0.952516 O\n0.172932 0.839286 0.909305 O\n0.196691 0.628039 0.998374 O\n0.141869 0.697088 0.405771 O\n0.042219 0.176901 0.629239 O\n0.184662 0.095080 0.878000 O\n0.319113 0.431753 0.968449 O\n0.372826 0.641906 0.850370 O\n0.289575 0.601076 0.571792 O\n0.297944 0.924876 0.212556 O\n0.088398 0.144657 0.195523 O\n0.256682 0.521735 0.277901 O\n0.444152 0.824396 0.497865 O\n0.357086 0.384988 0.635167 O\n0.253745 0.013733 0.559131 O\n0.577742 0.683660 0.729165 O\n0.506845 0.252110 0.845819 O\n0.493155 0.747890 0.154181 O\n0.422258 0.316340 0.270835 O\n0.746255 0.986267 0.440869 O\n0.642914 0.615012 0.364833 O\n0.555848 0.175604 0.502135 O\n0.743318 0.478265 0.722099 O\n0.911602 0.855343 0.804477 O\n0.702056 0.075124 0.787444 O\n0.710425 0.398924 0.428208 O\n0.627174 0.358094 0.149630 O\n0.680887 0.568247 0.031551 O\n0.815338 0.904920 0.122000 O\n0.957781 0.823099 0.370761 O\n0.858131 0.302912 0.594229 O\n0.803309 0.371961 0.001626 O\n0.827068 0.160714 0.090695 O\n0.998637 0.727887 0.047484 O\n0.927345 0.188617 0.364135 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.726913374849563,
"density_atomic": 0.0779875323506149,
"volume": 718.063494408776,
"volume_molar": 7.721927567762718,
"formula_full": "Li4 V4 P12 O36",
"formula_reduced": "LiV(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -434.85765776,
"energy_per_atom": -7.765315317142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.32565776,
"band_gap": 2.4931,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9971348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.539000Z",
"spacegroup": 2
},
{
"id": "mp-1207705",
"created_at": "2022-09-04T14:43:40.179138Z",
"structure_string": "Tm4 Rh4 O12\n1.0\n5.243205 0.000000 0.000000\n0.000000 5.762017 0.000000\n0.000000 0.000000 7.593473\nTm Rh O\n4 4 12\ndirect\n0.032687 0.413300 0.250000 Tm\n0.967313 0.586700 0.750000 Tm\n0.532687 0.086700 0.750000 Tm\n0.467313 0.913300 0.250000 Tm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.323997 0.189149 0.067012 O\n0.676003 0.810851 0.932988 O\n0.823997 0.310851 0.932988 O\n0.676003 0.810851 0.567012 O\n0.176003 0.689149 0.067012 O\n0.323997 0.189149 0.432988 O\n0.176003 0.689149 0.432988 O\n0.823997 0.310851 0.567012 O\n0.644373 0.558838 0.250000 O\n0.355627 0.441162 0.750000 O\n0.144373 0.941162 0.750000 O\n0.855627 0.058838 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"Rh",
"O"
],
"chemical_system": "O-Rh-Tm",
"density": 9.26034572978886,
"density_atomic": 0.08718026185564644,
"volume": 229.40972617306554,
"volume_molar": 6.907688313636284,
"formula_full": "Tm4 Rh4 O12",
"formula_reduced": "TmRhO3",
"formula_anonymous": "ABC3",
"energy": -158.92144706,
"energy_per_atom": -7.946072353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.67744706,
"band_gap": 0.9564999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.164000Z",
"spacegroup": 62
},
{
"id": "mp-1039493",
"created_at": "2022-09-04T14:43:40.426978Z",
"structure_string": "Ca6 Mg6\n1.0\n5.587907 0.000000 0.000000\n0.000000 3.894272 0.000000\n0.000000 0.000000 17.774853\nCa Mg\n6 6\ndirect\n-0.000000 0.500000 0.518160 Ca\n-0.000000 -0.000000 0.322445 Ca\n0.500000 0.500000 0.386564 Ca\n-0.000000 -0.000000 0.018160 Ca\n-0.000000 0.500000 0.822445 Ca\n0.500000 -0.000000 0.886564 Ca\n-0.000000 0.500000 0.169417 Mg\n0.500000 0.500000 0.063322 Mg\n0.500000 -0.000000 0.206760 Mg\n-0.000000 -0.000000 0.669417 Mg\n0.500000 -0.000000 0.563322 Mg\n0.500000 0.500000 0.706759 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6584030500282025,
"density_atomic": 0.031024141799961165,
"volume": 386.79555029673764,
"volume_molar": 19.411143743571778,
"formula_full": "Ca6 Mg6",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -21.18462349,
"energy_per_atom": -1.7653852908333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.18462349,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.935000Z",
"spacegroup": 38
},
{
"id": "mp-1213482",
"created_at": "2022-09-04T14:43:41.093575Z",
"structure_string": "Dy8 S12 O48\n1.0\n9.263182 0.000000 0.000000\n0.000000 9.484325 0.000000\n0.000000 0.000000 12.923973\nDy S O\n8 12 48\ndirect\n0.251956 0.465665 0.117311 Dy\n0.748044 0.534335 0.882689 Dy\n0.248044 0.965665 0.382689 Dy\n0.251956 0.034335 0.882689 Dy\n0.751956 0.034335 0.617311 Dy\n0.748044 0.965665 0.117311 Dy\n0.248044 0.534335 0.617311 Dy\n0.751956 0.465665 0.382689 Dy\n0.529572 0.250000 0.000000 S\n0.470428 0.750000 0.000000 S\n0.970428 0.750000 0.500000 S\n0.029572 0.250000 0.500000 S\n0.105476 0.118318 0.144111 S\n0.894524 0.881682 0.855889 S\n0.394524 0.618318 0.355889 S\n0.105476 0.381682 0.855889 S\n0.605476 0.381682 0.644111 S\n0.894524 0.618318 0.144111 S\n0.394524 0.881682 0.644111 S\n0.605476 0.118318 0.355889 S\n0.167515 0.080157 0.042617 O\n0.832485 0.919843 0.957383 O\n0.332485 0.580157 0.457383 O\n0.167515 0.419843 0.957383 O\n0.667515 0.419843 0.542617 O\n0.832485 0.580157 0.042617 O\n0.332485 0.919843 0.542617 O\n0.667515 0.080157 0.457383 O\n0.170141 0.027048 0.225104 O\n0.829859 0.972952 0.774896 O\n0.329859 0.527048 0.274896 O\n0.170141 0.472952 0.774896 O\n0.670141 0.472952 0.725104 O\n0.829859 0.527048 0.225104 O\n0.329859 0.972952 0.725104 O\n0.670141 0.027048 0.274896 O\n0.122355 0.146423 0.446191 O\n0.877645 0.853577 0.553809 O\n0.377645 0.646423 0.053809 O\n0.122355 0.353577 0.553809 O\n0.622355 0.353577 0.946191 O\n0.877645 0.646423 0.446191 O\n0.377645 0.853577 0.946191 O\n0.622355 0.146423 0.053809 O\n0.136594 0.268333 0.168290 O\n0.863406 0.731667 0.831710 O\n0.363406 0.768333 0.331710 O\n0.136594 0.231667 0.831710 O\n0.636594 0.231667 0.668290 O\n0.863406 0.768333 0.168290 O\n0.363406 0.731667 0.668290 O\n0.636594 0.268333 0.331710 O\n0.437731 0.322235 0.077527 O\n0.562269 0.677765 0.922473 O\n0.062269 0.822235 0.422473 O\n0.437731 0.177765 0.922473 O\n0.937731 0.177765 0.577527 O\n0.562269 0.822235 0.077527 O\n0.062269 0.677765 0.577527 O\n0.937731 0.322235 0.422473 O\n0.447011 0.097688 0.357651 O\n0.552989 0.902312 0.642349 O\n0.052989 0.597688 0.142349 O\n0.447011 0.402312 0.642349 O\n0.947011 0.402312 0.857651 O\n0.552989 0.597688 0.357651 O\n0.052989 0.902312 0.857651 O\n0.947011 0.097688 0.142349 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Dy",
"S",
"O"
],
"chemical_system": "Dy-O-S",
"density": 3.587070626881393,
"density_atomic": 0.05988888755717377,
"volume": 1135.436017826894,
"volume_molar": 10.055522828422683,
"formula_full": "Dy8 S12 O48",
"formula_reduced": "Dy2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -505.0538088,
"energy_per_atom": -7.427261894117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.0778088,
"band_gap": 5.8184,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.168000Z",
"spacegroup": 60
},
{
"id": "mp-14761",
"created_at": "2022-09-04T14:43:41.503723Z",
"structure_string": "Tm12 Au24 F108\n1.0\n9.185007 0.000000 0.000000\n0.000000 11.218853 0.000000\n0.000000 0.000000 21.872574\nTm Au F\n12 24 108\ndirect\n0.822820 0.500000 0.250000 Tm\n0.677180 0.000000 0.750000 Tm\n0.177180 0.500000 0.750000 Tm\n0.322820 0.000000 0.250000 Tm\n0.039215 0.593203 0.416378 Tm\n0.039215 0.406797 0.083622 Tm\n0.460785 0.093203 0.583622 Tm\n0.460785 0.906797 0.916378 Tm\n0.960785 0.406797 0.583622 Tm\n0.960785 0.593203 0.916378 Tm\n0.539215 0.906797 0.416378 Tm\n0.539215 0.093203 0.083622 Tm\n0.659766 0.390499 0.990976 Au\n0.659766 0.609501 0.509024 Au\n0.840234 0.890499 0.009024 Au\n0.840234 0.109501 0.490976 Au\n0.340234 0.609501 0.009024 Au\n0.340234 0.390499 0.490976 Au\n0.159766 0.109501 0.990976 Au\n0.159766 0.890499 0.509024 Au\n0.932372 0.074712 0.164808 Au\n0.932372 0.925288 0.335192 Au\n0.567628 0.574712 0.835192 Au\n0.567628 0.425288 0.664808 Au\n0.067628 0.925288 0.835192 Au\n0.067628 0.074712 0.664808 Au\n0.432372 0.425288 0.164808 Au\n0.432372 0.574712 0.335192 Au\n0.638506 0.214065 0.328497 Au\n0.638506 0.785935 0.171503 Au\n0.861494 0.714065 0.671503 Au\n0.861494 0.285935 0.828497 Au\n0.361494 0.785935 0.671503 Au\n0.361494 0.214065 0.828497 Au\n0.138506 0.285935 0.328497 Au\n0.138506 0.714065 0.171503 Au\n0.000000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.134535 0.976725 0.321403 F\n0.134535 0.023275 0.178597 F\n0.365465 0.476725 0.678597 F\n0.365465 0.523275 0.821403 F\n0.865465 0.023275 0.678597 F\n0.865465 0.976725 0.821403 F\n0.634535 0.523275 0.321403 F\n0.634535 0.476725 0.178597 F\n0.201404 0.821501 0.238280 F\n0.201404 0.178499 0.261720 F\n0.298596 0.321501 0.761720 F\n0.298596 0.678499 0.738280 F\n0.798596 0.178499 0.761720 F\n0.798596 0.821501 0.738280 F\n0.701404 0.678499 0.238280 F\n0.701404 0.321501 0.261720 F\n0.766127 0.047839 0.035351 F\n0.766127 0.952161 0.464649 F\n0.733873 0.547839 0.964649 F\n0.733873 0.452161 0.535351 F\n0.233873 0.952161 0.964649 F\n0.233873 0.047839 0.535351 F\n0.266127 0.452161 0.035351 F\n0.266127 0.547839 0.464649 F\n0.588348 0.103650 0.396091 F\n0.588348 0.896350 0.103909 F\n0.911652 0.603650 0.603909 F\n0.911652 0.396350 0.896091 F\n0.411652 0.896350 0.603909 F\n0.411652 0.103650 0.896091 F\n0.088348 0.396350 0.396091 F\n0.088348 0.603650 0.103909 F\n0.495861 0.140218 0.270818 F\n0.495861 0.859782 0.229182 F\n0.004139 0.640218 0.729182 F\n0.004139 0.359782 0.770818 F\n0.504139 0.859782 0.729182 F\n0.504139 0.140218 0.770818 F\n0.995861 0.359782 0.270818 F\n0.995861 0.640218 0.229182 F\n0.191346 0.638247 0.944499 F\n0.191346 0.361753 0.555501 F\n0.308654 0.138247 0.055501 F\n0.308654 0.861753 0.444499 F\n0.808654 0.361753 0.055501 F\n0.808654 0.638247 0.444499 F\n0.691346 0.861753 0.944499 F\n0.691346 0.138247 0.555501 F\n0.414943 0.051246 0.163771 F\n0.414943 0.948754 0.336229 F\n0.085057 0.551246 0.836229 F\n0.085057 0.448754 0.663771 F\n0.585057 0.948754 0.836229 F\n0.585057 0.051246 0.663771 F\n0.914943 0.448754 0.163771 F\n0.914943 0.551246 0.336229 F\n0.279649 0.788056 0.118040 F\n0.279649 0.211944 0.381960 F\n0.220351 0.288056 0.881960 F\n0.220351 0.711944 0.618040 F\n0.720351 0.211944 0.881960 F\n0.720351 0.788056 0.618040 F\n0.779649 0.711944 0.118040 F\n0.779649 0.288056 0.381960 F\n0.996615 0.914939 0.067282 F\n0.996615 0.085061 0.432718 F\n0.503385 0.414939 0.932718 F\n0.503385 0.585061 0.567282 F\n0.003385 0.085061 0.932718 F\n0.003385 0.914939 0.567282 F\n0.496615 0.585061 0.067282 F\n0.496615 0.414939 0.432718 F\n0.869229 0.924435 0.200140 F\n0.869229 0.075565 0.299860 F\n0.630771 0.424435 0.799860 F\n0.630771 0.575565 0.700140 F\n0.130771 0.075565 0.799860 F\n0.130771 0.924435 0.700140 F\n0.369229 0.575565 0.200140 F\n0.369229 0.424435 0.299860 F\n0.003395 0.224846 0.127054 F\n0.003395 0.775154 0.372946 F\n0.496605 0.724846 0.872946 F\n0.496605 0.275154 0.627054 F\n0.996605 0.775154 0.872946 F\n0.996605 0.224846 0.627054 F\n0.503395 0.275154 0.127054 F\n0.503395 0.724846 0.372946 F\n0.726191 0.121915 0.151276 F\n0.726191 0.878085 0.348724 F\n0.773809 0.621915 0.848724 F\n0.773809 0.378085 0.651276 F\n0.273809 0.878085 0.848724 F\n0.273809 0.121915 0.651276 F\n0.226191 0.378085 0.151276 F\n0.226191 0.621915 0.348724 F\n0.920907 0.732899 0.988353 F\n0.920907 0.267101 0.511647 F\n0.579093 0.232899 0.011647 F\n0.579093 0.767101 0.488353 F\n0.079093 0.267101 0.011647 F\n0.079093 0.732899 0.488353 F\n0.420907 0.767101 0.988353 F\n0.420907 0.232899 0.511647 F\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Tm",
"Au",
"F"
],
"chemical_system": "Au-F-Tm",
"density": 6.4880107395064925,
"density_atomic": 0.06389025896098616,
"volume": 2253.864710235905,
"volume_molar": 9.425757318775856,
"formula_full": "Tm12 Au24 F108",
"formula_reduced": "TmAu2F9",
"formula_anonymous": "AB2C9",
"energy": -683.3798627699999,
"energy_per_atom": -4.745693491458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.48386277,
"band_gap": 1.8684000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.173000Z",
"spacegroup": 60
},
{
"id": "mp-556500",
"created_at": "2022-09-04T14:43:35.825110Z",
"structure_string": "N2 Cl2 O2 F8\n1.0\n-3.081409 3.081409 5.502929\n3.081409 -3.081409 5.502929\n3.081409 3.081409 -5.502929\nN Cl O F\n2 2 2 8\ndirect\n0.329214 0.329214 0.000000 N\n0.829214 0.829214 0.000000 N\n0.500053 0.000053 0.500000 Cl\n0.000053 0.500053 0.500000 Cl\n0.728571 0.728571 0.000000 O\n0.228571 0.228571 0.000000 O\n0.970580 0.755596 0.500000 F\n0.534768 0.034768 0.813051 F\n0.255596 0.470580 0.500000 F\n0.034768 0.221717 0.500000 F\n0.470580 0.970580 0.214984 F\n0.721717 0.534768 0.500000 F\n0.755596 0.255596 0.785016 F\n0.221717 0.721717 0.186949 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"N",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-N-O",
"density": 2.247697071579463,
"density_atomic": 0.06698467297898537,
"volume": 209.00303573016055,
"volume_molar": 8.99032643167383,
"formula_full": "N2 Cl2 O2 F8",
"formula_reduced": "NClOF4",
"formula_anonymous": "ABCD4",
"energy": -58.58460330999999,
"energy_per_atom": -4.184614522142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.51460331,
"band_gap": 1.6206999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.912000Z",
"spacegroup": 108
},
{
"id": "mp-1032333",
"created_at": "2022-09-04T14:43:40.927541Z",
"structure_string": "Rb1 Mg6 Co1 O8\n1.0\n9.056429 0.000000 0.000000\n0.000000 4.417062 0.000000\n0.000000 0.000000 4.417062\nRb Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266977 0.000000 0.500000 Mg\n0.733023 0.000000 0.500000 Mg\n0.266977 0.500000 0.000000 Mg\n0.733023 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.254286 0.000000 0.000000 O\n0.745714 0.000000 0.000000 O\n0.280424 0.500000 0.500000 O\n0.719576 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Rb",
"density": 3.9303963784949705,
"density_atomic": 0.09055157433960573,
"volume": 176.6948848398086,
"volume_molar": 6.650509175483234,
"formula_full": "Rb1 Mg6 Co1 O8",
"formula_reduced": "RbMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -93.47208737,
"energy_per_atom": -5.842005460625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33808737,
"band_gap": 1.4182000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.6666671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.215000Z",
"spacegroup": 123
},
{
"id": "mp-759681",
"created_at": "2022-09-04T14:44:02.861076Z",
"structure_string": "Co4 P16 O44\n1.0\n12.471923 0.000000 0.000000\n0.000000 8.288162 0.000000\n0.000000 7.384906 8.514516\nCo P O\n4 16 44\ndirect\n0.467612 0.493208 0.734344 Co\n0.967612 0.506792 0.765656 Co\n0.032388 0.493208 0.234344 Co\n0.532388 0.506792 0.265656 Co\n0.211535 0.501674 0.602804 P\n0.165133 0.849871 0.265480 P\n0.496189 0.839265 0.340636 P\n0.847552 0.848773 0.401438 P\n0.347552 0.151227 0.098562 P\n0.996189 0.160735 0.159364 P\n0.711535 0.498326 0.897196 P\n0.665133 0.150129 0.234520 P\n0.334867 0.849871 0.765480 P\n0.288465 0.501674 0.102804 P\n0.003811 0.839265 0.840636 P\n0.652448 0.848773 0.901438 P\n0.152448 0.151227 0.598562 P\n0.503811 0.160735 0.659364 P\n0.834867 0.150129 0.734520 P\n0.788465 0.498326 0.397196 P\n0.898863 0.277923 0.755308 O\n0.469499 0.710179 0.296191 O\n0.780905 0.668013 0.426758 O\n0.101965 0.500832 0.653827 O\n0.310144 0.469016 0.688857 O\n0.417505 0.216913 0.968844 O\n0.232936 0.723114 0.421256 O\n0.255058 0.989771 0.132060 O\n0.905463 0.969756 0.237611 O\n0.600778 0.985882 0.234370 O\n0.512664 0.750552 0.504380 O\n0.012664 0.249448 0.995620 O\n0.100778 0.014118 0.265630 O\n0.917505 0.783087 0.531156 O\n0.810144 0.530984 0.811143 O\n0.405463 0.030244 0.262389 O\n0.601965 0.499168 0.846173 O\n0.755058 0.010229 0.367940 O\n0.732936 0.276886 0.078744 O\n0.280905 0.331987 0.073242 O\n0.398863 0.722077 0.744692 O\n0.030501 0.710179 0.796191 O\n0.969499 0.289821 0.203809 O\n0.601137 0.277923 0.255308 O\n0.719095 0.668013 0.926758 O\n0.267064 0.723114 0.921256 O\n0.244942 0.989771 0.632060 O\n0.398035 0.500832 0.153827 O\n0.594537 0.969756 0.737611 O\n0.189856 0.469016 0.188857 O\n0.082495 0.216913 0.468844 O\n0.899222 0.985882 0.734370 O\n0.987336 0.750552 0.004380 O\n0.487336 0.249448 0.495620 O\n0.399222 0.014118 0.765630 O\n0.094537 0.030244 0.762389 O\n0.744942 0.010229 0.867940 O\n0.767064 0.276886 0.578744 O\n0.582495 0.783087 0.031156 O\n0.689856 0.530984 0.311143 O\n0.898035 0.499168 0.346173 O\n0.219095 0.331987 0.573242 O\n0.530501 0.289821 0.703809 O\n0.101137 0.722077 0.244692 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.7079216920566496,
"density_atomic": 0.07271572791837659,
"volume": 880.1397143660586,
"volume_molar": 8.281758200591561,
"formula_full": "Co4 P16 O44",
"formula_reduced": "CoP4O11",
"formula_anonymous": "AB4C11",
"energy": -488.21149508,
"energy_per_atom": -7.628304610625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.43149508,
"band_gap": 3.5927999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.405000Z",
"spacegroup": 14
}
]
}