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=id&page=11522",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11520",
"results": [
{
"id": "mp-849429",
"created_at": "2022-09-04T14:44:28.185726Z",
"structure_string": "Li6 Co4 O2 F10\n1.0\n0.000000 4.211951 8.877439\n2.996296 0.000000 8.877439\n2.996296 4.211951 0.000000\nLi Co O F\n6 4 2 10\ndirect\n0.250000 0.250000 0.250000 Li\n0.667949 0.667949 0.332051 Li\n0.000000 0.000000 0.000000 Li\n0.573133 0.573133 0.926867 Li\n0.926867 0.926867 0.573133 Li\n0.332051 0.332051 0.667949 Li\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.173881 0.173881 0.826119 Co\n0.826119 0.826119 0.173881 Co\n0.509795 0.990205 0.509795 O\n0.990205 0.509795 0.990205 O\n0.915633 0.418620 0.577862 F\n0.264547 0.735453 0.264547 F\n0.818478 0.344571 0.142704 F\n0.418620 0.915633 0.087885 F\n0.344571 0.818478 0.694247 F\n0.735453 0.264547 0.735453 F\n0.142704 0.694247 0.818478 F\n0.577862 0.087885 0.915633 F\n0.694247 0.142704 0.344571 F\n0.087885 0.577862 0.418620 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.700654441909442,
"density_atomic": 0.09818315051858396,
"volume": 224.07103340848562,
"volume_molar": 6.133578651929831,
"formula_full": "Li6 Co4 O2 F10",
"formula_reduced": "Li3Co2OF5",
"formula_anonymous": "AB2C3D5",
"energy": -123.94232064,
"energy_per_atom": -5.633741847272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.39632064,
"band_gap": 1.5356,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.441000Z",
"spacegroup": 22
},
{
"id": "mp-849430",
"created_at": "2022-09-04T14:42:42.562874Z",
"structure_string": "Li8 Mn1 Fe7 P8 O32\n1.0\n6.090554 4.754710 0.000000\n-6.090554 4.754710 0.000000\n0.000000 0.000287 10.444132\nLi Mn Fe P O\n8 1 7 8 32\ndirect\n0.000067 0.749968 0.999926 Li\n0.999722 0.249968 0.500358 Li\n0.249968 0.999722 0.500358 Li\n0.499718 0.750462 0.500293 Li\n0.249517 0.500021 0.999284 Li\n0.749968 0.000067 0.999926 Li\n0.500021 0.249517 0.999284 Li\n0.750462 0.499718 0.500293 Li\n0.387566 0.387566 0.282063 Mn\n0.111363 0.111363 0.781765 Fe\n0.388297 0.888184 0.218060 Fe\n0.111525 0.611986 0.718142 Fe\n0.611986 0.111525 0.718142 Fe\n0.888061 0.888061 0.281864 Fe\n0.611553 0.611553 0.781957 Fe\n0.888184 0.388297 0.218060 Fe\n0.334003 0.833872 0.905095 P\n0.164544 0.164544 0.093405 P\n0.333767 0.333767 0.595737 P\n0.833738 0.833738 0.594966 P\n0.668005 0.165858 0.405618 P\n0.165858 0.668005 0.405618 P\n0.833872 0.334003 0.905095 P\n0.666715 0.666715 0.094178 P\n0.129807 0.836048 0.335462 O\n0.003123 0.003123 0.096058 O\n0.165513 0.868498 0.834591 O\n0.271960 0.771727 0.043016 O\n0.227770 0.227770 0.955992 O\n0.332698 0.129234 0.163895 O\n0.129234 0.332698 0.163895 O\n0.631607 0.834582 0.165177 O\n0.495484 0.995375 0.902752 O\n0.005871 0.504938 0.402582 O\n0.504938 0.005871 0.402582 O\n0.165392 0.368725 0.666076 O\n0.665202 0.868357 0.665583 O\n0.368725 0.165392 0.666076 O\n0.771600 0.771600 0.457071 O\n0.271028 0.271028 0.458070 O\n0.728833 0.227175 0.543945 O\n0.227175 0.728833 0.543945 O\n0.335605 0.637129 0.335355 O\n0.637129 0.335605 0.335355 O\n0.836048 0.129807 0.335462 O\n0.995241 0.995241 0.597474 O\n0.495079 0.495079 0.597125 O\n0.505300 0.505300 0.096584 O\n0.368695 0.665366 0.834484 O\n0.665366 0.368695 0.834484 O\n0.868498 0.165513 0.834591 O\n0.771727 0.271960 0.043016 O\n0.728559 0.728559 0.956303 O\n0.834582 0.631607 0.165177 O\n0.995375 0.495484 0.902752 O\n0.868357 0.665202 0.665583 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.462049959595484,
"density_atomic": 0.09257737186437166,
"volume": 604.8994357070484,
"volume_molar": 6.504981334772171,
"formula_full": "Li8 Mn1 Fe7 P8 O32",
"formula_reduced": "Li8MnFe7(PO4)8",
"formula_anonymous": "AB7C8D8E32",
"energy": -425.40320206,
"energy_per_atom": -7.5964857510714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.95920206,
"band_gap": 3.9096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.0054069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.812000Z",
"spacegroup": 8
},
{
"id": "mp-849432",
"created_at": "2022-09-04T14:39:15.348864Z",
"structure_string": "Ni4 H48 S8 N8 O40\n1.0\n2.492239 -0.888496 6.125548\n7.862482 -5.419792 -6.367022\n5.255147 12.680605 -0.036286\nNi H S N O\n4 48 8 8 40\ndirect\n0.999683 0.000220 0.500063 Ni\n0.500177 0.499916 0.250052 Ni\n0.000049 0.000106 0.000113 Ni\n0.499940 0.499870 0.749921 Ni\n0.395711 0.103252 0.075965 H\n0.395564 0.103185 0.575879 H\n0.895737 0.603214 0.325977 H\n0.895533 0.603186 0.825942 H\n0.104298 0.396737 0.674045 H\n0.104497 0.396816 0.174125 H\n0.604468 0.896803 0.924067 H\n0.604328 0.896779 0.424027 H\n0.820540 0.121886 0.152952 H\n0.820435 0.121815 0.652969 H\n0.320678 0.621727 0.402912 H\n0.320605 0.621629 0.902879 H\n0.679443 0.378092 0.597045 H\n0.679565 0.378197 0.097039 H\n0.179370 0.878348 0.847120 H\n0.179319 0.878297 0.347091 H\n0.388480 0.091545 0.459194 H\n0.388577 0.091554 0.959274 H\n0.888509 0.591572 0.709251 H\n0.888554 0.591610 0.209285 H\n0.111552 0.408466 0.290820 H\n0.111455 0.408453 0.790736 H\n0.611465 0.908385 0.540723 H\n0.611520 0.908443 0.040759 H\n0.053883 0.125982 0.182013 H\n0.053825 0.125914 0.681992 H\n0.553949 0.625910 0.432041 H\n0.553921 0.625860 0.931965 H\n0.446116 0.374012 0.567996 H\n0.446179 0.374079 0.068031 H\n0.946076 0.874126 0.818043 H\n0.946075 0.874113 0.317992 H\n0.808783 0.135546 0.404004 H\n0.808881 0.135526 0.904065 H\n0.308765 0.635523 0.654112 H\n0.308881 0.635451 0.154103 H\n0.691253 0.364460 0.345979 H\n0.691107 0.364461 0.845949 H\n0.191146 0.864525 0.595870 H\n0.191229 0.864482 0.095907 H\n0.047561 0.137075 0.365205 H\n0.047655 0.137119 0.865250 H\n0.547500 0.637054 0.615288 H\n0.547635 0.637044 0.115272 H\n0.452491 0.362943 0.384782 H\n0.452306 0.362877 0.884732 H\n0.952408 0.862951 0.634700 H\n0.952469 0.862956 0.134702 H\n0.473295 0.198184 0.278091 S\n0.473257 0.198146 0.778080 S\n0.973206 0.698177 0.528048 S\n0.973189 0.698165 0.028038 S\n0.026742 0.301822 0.471905 S\n0.026713 0.301846 0.971911 S\n0.526841 0.801831 0.721952 S\n0.526745 0.801800 0.221912 S\n0.540306 0.349080 0.322431 N\n0.540163 0.349024 0.822395 N\n0.040195 0.849101 0.572335 N\n0.040291 0.849095 0.072352 N\n0.959731 0.150938 0.427552 N\n0.959839 0.150966 0.927601 N\n0.459714 0.650906 0.677650 N\n0.459839 0.650891 0.177629 N\n0.251256 0.177832 0.265299 O\n0.251233 0.177800 0.765290 O\n0.751172 0.677824 0.515310 O\n0.751166 0.677855 0.015318 O\n0.248743 0.322169 0.484698 O\n0.248749 0.322223 0.984693 O\n0.748861 0.822127 0.734655 O\n0.748761 0.822184 0.234702 O\n0.936023 0.079213 0.140866 O\n0.935954 0.079174 0.640845 O\n0.436251 0.579111 0.390798 O\n0.436156 0.579015 0.890785 O\n0.563984 0.420784 0.609139 O\n0.564051 0.420836 0.109170 O\n0.063871 0.920974 0.859225 O\n0.063772 0.920925 0.359220 O\n0.580781 0.177569 0.184435 O\n0.580779 0.177552 0.684413 O\n0.080496 0.677442 0.434317 O\n0.080429 0.677422 0.934303 O\n0.919225 0.322430 0.565569 O\n0.919215 0.322441 0.065582 O\n0.419581 0.822579 0.815699 O\n0.419211 0.822442 0.315575 O\n0.314422 0.062949 0.516150 O\n0.314596 0.062950 0.016235 O\n0.814464 0.562938 0.766179 O\n0.814611 0.562936 0.266226 O\n0.185600 0.437064 0.233863 O\n0.185419 0.437045 0.733777 O\n0.685368 0.937071 0.483774 O\n0.685549 0.937063 0.983830 O\n0.537315 0.136370 0.354249 O\n0.537353 0.136335 0.854219 O\n0.037254 0.636395 0.604235 O\n0.037248 0.636393 0.104229 O\n0.962726 0.363633 0.395748 O\n0.962659 0.363652 0.895759 O\n0.462763 0.863608 0.645772 O\n0.462723 0.863617 0.145745 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ni",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-Ni-O-S",
"density": 2.1103721284566856,
"density_atomic": 0.10626019009810252,
"volume": 1016.3731111368354,
"volume_molar": 5.667353648097358,
"formula_full": "Ni4 H48 S8 N8 O40",
"formula_reduced": "NiH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -616.0312071000001,
"energy_per_atom": -5.703992658333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.4992071,
"band_gap": 4.1149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.694000Z",
"spacegroup": 2
},
{
"id": "mp-849433",
"created_at": "2022-09-04T14:47:21.923570Z",
"structure_string": "Sr4 Ti4 H16 O8 F24\n1.0\n9.865198 0.000000 0.000000\n0.000000 6.073492 0.000000\n0.000000 4.226108 11.152053\nSr Ti H O F\n4 4 16 8 24\ndirect\n0.313220 0.718369 0.450726 Sr\n0.813220 0.281631 0.049274 Sr\n0.186780 0.718369 0.950726 Sr\n0.686780 0.281631 0.549274 Sr\n0.035769 0.361579 0.731952 Ti\n0.535769 0.638421 0.768048 Ti\n0.464231 0.361579 0.231952 Ti\n0.964231 0.638421 0.268048 Ti\n0.353473 0.170244 0.947150 H\n0.607816 0.724236 0.327737 H\n0.364417 0.023679 0.084809 H\n0.632506 0.826088 0.429978 H\n0.853473 0.829756 0.552850 H\n0.132506 0.173912 0.070022 H\n0.864417 0.976321 0.415191 H\n0.892184 0.724236 0.827737 H\n0.107816 0.275764 0.172263 H\n0.135583 0.023679 0.584809 H\n0.867494 0.826088 0.929978 H\n0.146527 0.170244 0.447150 H\n0.367494 0.173912 0.570022 H\n0.635583 0.976321 0.915191 H\n0.392184 0.275764 0.672263 H\n0.646527 0.829756 0.052850 H\n0.581703 0.704256 0.410285 O\n0.307125 0.048735 0.014147 O\n0.807125 0.951265 0.485853 O\n0.918297 0.704256 0.910285 O\n0.081703 0.295744 0.089715 O\n0.192875 0.048735 0.514147 O\n0.692875 0.951265 0.985853 O\n0.418297 0.295744 0.589715 O\n0.939503 0.228151 0.879421 F\n0.137889 0.482033 0.590495 F\n0.434292 0.355789 0.813641 F\n0.656500 0.504630 0.686437 F\n0.090386 0.778470 0.340454 F\n0.156500 0.495370 0.813563 F\n0.855375 0.917098 0.225758 F\n0.934292 0.644211 0.686359 F\n0.637889 0.517967 0.909505 F\n0.439503 0.771849 0.620579 F\n0.355375 0.082902 0.274242 F\n0.590386 0.221530 0.159546 F\n0.409614 0.778470 0.840454 F\n0.644625 0.917098 0.725758 F\n0.560497 0.228151 0.379421 F\n0.362111 0.482033 0.090495 F\n0.065708 0.355789 0.313641 F\n0.144625 0.082902 0.774242 F\n0.843500 0.504630 0.186437 F\n0.909614 0.221530 0.659546 F\n0.343500 0.495370 0.313563 F\n0.565708 0.644211 0.186359 F\n0.862111 0.517967 0.409505 F\n0.060497 0.771849 0.120579 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Sr",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sr-Ti",
"density": 2.838103597711714,
"density_atomic": 0.08380866683639195,
"volume": 668.1886505762112,
"volume_molar": 7.185582335722141,
"formula_full": "Sr4 Ti4 H16 O8 F24",
"formula_reduced": "SrTiH4(OF3)2",
"formula_anonymous": "ABC2D4E6",
"energy": -335.21309466,
"energy_per_atom": -5.9859481189285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.62909466,
"band_gap": 3.591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.822000Z",
"spacegroup": 14
},
{
"id": "mp-849436",
"created_at": "2022-09-04T14:44:56.034885Z",
"structure_string": "Na4 Fe8 O16\n1.0\n4.876638 -0.000154 0.000691\n-0.000163 5.633601 -0.000410\n0.001318 -0.000569 11.443624\nNa Fe O\n4 8 16\ndirect\n0.030923 0.750026 0.250113 Na\n0.359062 0.750161 0.749971 Na\n0.640877 0.249851 0.249919 Na\n0.969662 0.249974 0.749927 Na\n0.003611 0.249909 0.003551 Fe\n0.996402 0.750141 0.996180 Fe\n0.003789 0.250003 0.496334 Fe\n0.996120 0.749998 0.503746 Fe\n0.499773 0.499457 0.999885 Fe\n0.499811 0.000469 0.999877 Fe\n0.499845 0.999911 0.500078 Fe\n0.499843 0.500079 0.500083 Fe\n0.165910 0.000870 0.590471 O\n0.166108 0.000605 0.909440 O\n0.165917 0.499203 0.590469 O\n0.166159 0.499532 0.909435 O\n0.337938 0.249948 0.090604 O\n0.337757 0.249961 0.409471 O\n0.328248 0.749983 0.086491 O\n0.328510 0.749961 0.413724 O\n0.671533 0.250034 0.586535 O\n0.671641 0.249960 0.913521 O\n0.662275 0.750038 0.589832 O\n0.662480 0.749991 0.910048 O\n0.834086 0.998518 0.409501 O\n0.834078 0.501399 0.409500 O\n0.833851 0.998345 0.090646 O\n0.833790 0.501671 0.090650 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.197467241947512,
"density_atomic": 0.08906105947942941,
"volume": 314.39104995676826,
"volume_molar": 6.7618112732994655,
"formula_full": "Na4 Fe8 O16",
"formula_reduced": "Na(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -193.58091586,
"energy_per_atom": -6.913604137857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.54091586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0002132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.745000Z",
"spacegroup": 59
},
{
"id": "mp-849437",
"created_at": "2022-09-04T14:41:23.101625Z",
"structure_string": "Li16 Ni8 P12 O48\n1.0\n8.751613 0.000000 0.000000\n0.000000 8.897708 0.000000\n0.000000 0.000000 12.235519\nLi Ni P O\n16 8 12 48\ndirect\n0.928148 0.552466 0.713516 Li\n0.571852 0.552466 0.286484 Li\n0.262401 0.702607 0.819253 Li\n0.237599 0.702607 0.180747 Li\n0.762401 0.797393 0.680747 Li\n0.737599 0.797393 0.319253 Li\n0.428148 0.947534 0.786484 Li\n0.071852 0.947534 0.213516 Li\n0.928148 0.052466 0.786484 Li\n0.571852 0.052466 0.213516 Li\n0.262401 0.202607 0.680747 Li\n0.237599 0.202607 0.319253 Li\n0.762401 0.297393 0.819253 Li\n0.737599 0.297393 0.180747 Li\n0.428148 0.447534 0.713516 Li\n0.071852 0.447534 0.286484 Li\n0.543748 0.751568 0.109052 Ni\n0.956252 0.751568 0.890948 Ni\n0.456252 0.748432 0.609052 Ni\n0.043748 0.748432 0.390948 Ni\n0.956252 0.251568 0.609052 Ni\n0.543748 0.251568 0.390948 Ni\n0.456252 0.248432 0.890948 Ni\n0.043748 0.248432 0.109052 Ni\n0.750000 0.547525 0.500000 P\n0.250000 0.952475 0.000000 P\n0.750000 0.047525 0.000000 P\n0.250000 0.452475 0.500000 P\n0.605595 0.605890 0.850773 P\n0.894405 0.605890 0.149227 P\n0.105595 0.894110 0.649227 P\n0.394405 0.894110 0.350773 P\n0.605595 0.105890 0.649227 P\n0.894405 0.105890 0.350773 P\n0.105595 0.394110 0.850773 P\n0.394405 0.394110 0.149227 P\n0.355696 0.544710 0.575278 O\n0.144304 0.544710 0.424722 O\n0.093414 0.567140 0.832110 O\n0.406586 0.567140 0.167890 O\n0.662437 0.652938 0.579513 O\n0.837563 0.652938 0.420487 O\n0.766665 0.655768 0.810546 O\n0.733335 0.655768 0.189454 O\n0.575328 0.653049 0.967262 O\n0.924672 0.653049 0.032738 O\n0.477584 0.675318 0.776014 O\n0.022416 0.675318 0.223986 O\n0.977584 0.824682 0.723986 O\n0.522416 0.824682 0.276014 O\n0.075328 0.846951 0.532738 O\n0.424672 0.846951 0.467262 O\n0.233335 0.844232 0.310546 O\n0.266665 0.844232 0.689454 O\n0.162437 0.847062 0.920487 O\n0.337563 0.847062 0.079513 O\n0.593414 0.932860 0.667890 O\n0.906586 0.932860 0.332110 O\n0.855696 0.955290 0.924722 O\n0.644304 0.955290 0.075278 O\n0.144304 0.044710 0.075278 O\n0.355696 0.044710 0.924722 O\n0.093414 0.067140 0.667890 O\n0.406586 0.067140 0.332110 O\n0.662437 0.152938 0.920487 O\n0.837563 0.152938 0.079513 O\n0.766665 0.155768 0.689454 O\n0.733335 0.155768 0.310546 O\n0.575328 0.153049 0.532738 O\n0.924672 0.153049 0.467262 O\n0.477584 0.175318 0.723986 O\n0.022416 0.175318 0.276014 O\n0.977584 0.324682 0.776014 O\n0.522416 0.324682 0.223986 O\n0.075328 0.346951 0.967262 O\n0.424672 0.346951 0.032738 O\n0.266665 0.344232 0.810546 O\n0.233335 0.344232 0.189454 O\n0.162437 0.347062 0.579513 O\n0.337563 0.347062 0.420487 O\n0.593414 0.432860 0.832110 O\n0.906586 0.432860 0.167890 O\n0.855696 0.455290 0.575278 O\n0.644304 0.455290 0.424722 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9981573630992266,
"density_atomic": 0.08816386814163751,
"volume": 952.7712629968986,
"volume_molar": 6.830622211726551,
"formula_full": "Li16 Ni8 P12 O48",
"formula_reduced": "Li4Ni2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -578.01192057,
"energy_per_atom": -6.8810942925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.70792057,
"band_gap": 0.0051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7886015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.138000Z",
"spacegroup": 60
},
{
"id": "mp-849441",
"created_at": "2022-09-04T14:43:17.063852Z",
"structure_string": "Li2 V2 P6 H2 O20\n1.0\n6.511993 0.000000 0.000000\n-2.766835 7.408624 0.000000\n-1.089003 -1.389256 8.368965\nLi V P H O\n2 2 6 2 20\ndirect\n0.706699 0.968635 0.699695 Li\n0.293301 0.031365 0.300305 Li\n0.129511 0.337558 0.664285 V\n0.870489 0.662442 0.335715 V\n0.734002 0.902671 0.078471 P\n0.371564 0.669836 0.228564 P\n0.808427 0.214061 0.329659 P\n0.191573 0.785939 0.670341 P\n0.628436 0.330164 0.771436 P\n0.265998 0.097329 0.921529 P\n0.119186 0.399139 0.128920 H\n0.880814 0.600861 0.871080 H\n0.730150 0.884501 0.904193 O\n0.552073 0.645446 0.344236 O\n0.483662 0.812003 0.113107 O\n0.244441 0.492416 0.097483 O\n0.119089 0.176258 0.822722 O\n0.026925 0.225272 0.439540 O\n0.819122 0.115719 0.153435 O\n0.400882 0.895908 0.619866 O\n0.208782 0.736702 0.301500 O\n0.838450 0.407958 0.296489 O\n0.161550 0.592042 0.703511 O\n0.791218 0.263298 0.698500 O\n0.599118 0.104092 0.380134 O\n0.180878 0.884281 0.846565 O\n0.973075 0.774728 0.560460 O\n0.880911 0.823742 0.177278 O\n0.755559 0.507584 0.902517 O\n0.516338 0.187997 0.886893 O\n0.447927 0.354554 0.655764 O\n0.269850 0.115499 0.095807 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.5647199417498605,
"density_atomic": 0.07925501408930076,
"volume": 403.7599433638852,
"volume_molar": 7.598435038084201,
"formula_full": "Li2 V2 P6 H2 O20",
"formula_reduced": "LiVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -239.72494401,
"energy_per_atom": -7.4914045003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.58494401,
"band_gap": 2.3312,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 2
},
{
"id": "mp-849445",
"created_at": "2022-09-04T14:47:42.111944Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n4.701993 -1.913425 4.635775\n-1.962391 7.049688 -0.043143\n-6.250202 -2.101261 4.806152\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.573511 0.826754 0.177127 Li\n0.070502 0.826106 0.676920 Li\n0.426426 0.173275 0.822789 Li\n0.929366 0.173989 0.323052 Li\n0.499918 0.999713 0.500083 Mn\n0.999967 0.000026 0.999907 Mn\n0.999867 0.500046 0.000050 V\n0.500046 0.499920 0.500107 V\n0.520557 0.231507 0.154445 P\n0.017108 0.231511 0.654369 P\n0.479428 0.768524 0.845581 P\n0.982928 0.768550 0.345643 P\n0.213184 0.335173 0.149902 H\n0.712553 0.339226 0.650359 H\n0.786927 0.665223 0.850195 H\n0.287378 0.660500 0.349592 H\n0.442632 0.725203 0.398427 O\n0.943331 0.729902 0.895551 O\n0.557301 0.274361 0.601467 O\n0.056743 0.270363 0.104506 O\n0.461767 0.378081 0.260657 O\n0.958031 0.378363 0.760378 O\n0.538301 0.621925 0.739355 O\n0.041877 0.621659 0.239531 O\n0.327093 0.652242 0.980902 O\n0.833652 0.657065 0.482255 O\n0.672882 0.347844 0.019105 O\n0.166399 0.342938 0.517760 O\n0.308445 0.067982 0.052701 O\n0.802532 0.065132 0.555523 O\n0.691608 0.932084 0.947227 O\n0.197648 0.934671 0.444477 O\n0.619288 0.120986 0.261404 O\n0.117154 0.122273 0.761631 O\n0.380698 0.878978 0.738601 O\n0.882954 0.877902 0.238424 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.138619155634738,
"density_atomic": 0.09898253074442474,
"volume": 363.7005411889585,
"volume_molar": 6.084044037578017,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -265.3828897,
"energy_per_atom": -7.371746936111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.9068897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2435196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.581000Z",
"spacegroup": 2
},
{
"id": "mp-849448",
"created_at": "2022-09-04T14:42:00.623155Z",
"structure_string": "Li6 Fe6 Cu3 O18\n1.0\n6.599579 0.000000 0.000000\n0.741212 6.645775 0.000000\n2.774895 2.397872 7.643255\nLi Fe Cu O\n6 6 3 18\ndirect\n0.008962 0.334042 0.164479 Li\n0.014000 0.663659 0.831592 Li\n0.333507 0.997140 0.169099 Li\n0.330834 0.672536 0.496854 Li\n0.657456 0.331214 0.501576 Li\n0.651611 0.006371 0.836574 Li\n0.996956 0.668665 0.334702 Fe\n0.000440 0.328387 0.665955 Fe\n0.665554 0.337254 0.000444 Fe\n0.668781 0.995762 0.331327 Fe\n0.999646 0.003666 0.998717 Fe\n0.670077 0.665712 0.668014 Fe\n0.332712 0.331396 0.332713 Cu\n0.331482 0.000791 0.665825 Cu\n0.336007 0.667586 0.001185 Cu\n0.033371 0.674128 0.077406 O\n0.016235 0.350345 0.412158 O\n0.024122 0.007764 0.755457 O\n0.340934 0.349910 0.102282 O\n0.356227 0.003201 0.413538 O\n0.674874 0.019497 0.081172 O\n0.311350 0.659737 0.249740 O\n0.325589 0.310987 0.563945 O\n0.649193 0.314036 0.254032 O\n0.342673 0.697492 0.749425 O\n0.675519 0.676550 0.428483 O\n0.681733 0.341714 0.750605 O\n0.324127 0.976502 0.921103 O\n0.634795 0.993626 0.589118 O\n0.642197 0.658730 0.912615 O\n0.989039 0.988856 0.240227 O\n0.995189 0.645819 0.584288 O\n0.984809 0.326921 0.915353 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.236910497428401,
"density_atomic": 0.09844048056863589,
"volume": 335.22794494071303,
"volume_molar": 6.1175450639954665,
"formula_full": "Li6 Fe6 Cu3 O18",
"formula_reduced": "Li2Fe2CuO6",
"formula_anonymous": "AB2C2D6",
"energy": -214.72223283,
"energy_per_atom": -6.506734328181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.82023283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8587091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.509000Z",
"spacegroup": 1
},
{
"id": "mp-849449",
"created_at": "2022-09-04T14:47:04.268775Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.494564 0.086633 -4.979167\n0.101685 5.544476 0.004999\n4.516973 0.095015 5.000091\nMn O F\n8 13 3\ndirect\n0.375048 0.358563 0.139775 Mn\n0.113138 0.636447 0.373880 Mn\n0.880473 0.169076 0.131951 Mn\n0.373357 0.150051 0.620071 Mn\n0.139492 0.859449 0.874745 Mn\n0.638353 0.852110 0.372015 Mn\n0.625611 0.654186 0.875197 Mn\n0.872835 0.354575 0.629961 Mn\n0.159373 0.115575 0.080003 O\n0.168641 0.609309 0.093914 O\n0.324632 0.389247 0.405291 O\n0.574744 0.613059 0.156600 O\n0.076519 0.607089 0.654723 O\n0.092752 0.109161 0.669529 O\n0.596096 0.113825 0.171449 O\n0.404878 0.886009 0.820426 O\n0.655278 0.105613 0.573303 O\n0.907502 0.885473 0.323290 O\n0.921422 0.393909 0.352792 O\n0.669220 0.610190 0.591007 O\n0.820750 0.387143 0.903992 O\n0.342337 0.867093 0.407726 F\n0.409684 0.379929 0.858350 F\n0.857867 0.892922 0.920007 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.694188545429796,
"density_atomic": 0.09630453749787138,
"volume": 249.2094414609537,
"volume_molar": 6.253226396661847,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.12963063,
"energy_per_atom": -7.922067942916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.46863063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0012313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.991000Z",
"spacegroup": 1
},
{
"id": "mp-849450",
"created_at": "2022-09-04T14:46:06.229172Z",
"structure_string": "Li2 Cr2 P6 H16 O26\n1.0\n7.184809 0.000000 0.000000\n1.618304 7.520569 0.000000\n2.675790 0.715499 9.572691\nLi Cr P H O\n2 2 6 16 26\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.807309 0.818617 0.769503 Cr\n0.192691 0.181383 0.230497 Cr\n0.326292 0.805327 0.742373 P\n0.241739 0.805816 0.475066 P\n0.593115 0.459329 0.730944 P\n0.406885 0.540671 0.269056 P\n0.758261 0.194184 0.524934 P\n0.673708 0.194673 0.257627 P\n0.360317 0.980432 0.963515 H\n0.819042 0.816863 0.430189 H\n0.310797 0.861550 0.101365 H\n0.920002 0.739445 0.204924 H\n0.691307 0.694465 0.398086 H\n0.857534 0.664667 0.008787 H\n0.651315 0.628151 0.001362 H\n0.099344 0.659730 0.085875 H\n0.900656 0.340270 0.914125 H\n0.348685 0.371849 0.998638 H\n0.142466 0.335333 0.991213 H\n0.308693 0.305535 0.601914 H\n0.079998 0.260555 0.795076 H\n0.689203 0.138450 0.898635 H\n0.180958 0.183137 0.569811 H\n0.639683 0.019568 0.036485 H\n0.473548 0.877247 0.791197 O\n0.270257 0.983341 0.057992 O\n0.192858 0.965349 0.379081 O\n0.360874 0.862562 0.574824 O\n0.111967 0.854446 0.813280 O\n0.974395 0.744810 0.101198 O\n0.826367 0.714807 0.378573 O\n0.787591 0.629757 0.943492 O\n0.758356 0.560171 0.672162 O\n0.083083 0.709880 0.559321 O\n0.421774 0.661165 0.388890 O\n0.380702 0.588917 0.746290 O\n0.416524 0.653233 0.133518 O\n0.583476 0.346767 0.866482 O\n0.619298 0.411083 0.253710 O\n0.578226 0.338835 0.611110 O\n0.916917 0.290120 0.440679 O\n0.241644 0.439829 0.327838 O\n0.212409 0.370243 0.056508 O\n0.173633 0.285193 0.621427 O\n0.025605 0.255190 0.898802 O\n0.888033 0.145554 0.186720 O\n0.639126 0.137438 0.425176 O\n0.807142 0.034651 0.620919 O\n0.729743 0.016659 0.942008 O\n0.526452 0.122753 0.208803 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.3622484045175876,
"density_atomic": 0.10053178080162221,
"volume": 517.2493671688835,
"volume_molar": 5.990285571369114,
"formula_full": "Li2 Cr2 P6 H16 O26",
"formula_reduced": "LiCrP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -340.47354999000004,
"energy_per_atom": -6.547568269038463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.61354999,
"band_gap": 2.5294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9986651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.857000Z",
"spacegroup": 2
},
{
"id": "mp-849451",
"created_at": "2022-09-04T14:39:20.039180Z",
"structure_string": "V6 O2 F22\n1.0\n5.268082 0.000000 0.000000\n0.008346 5.450920 0.000000\n0.004576 2.648249 14.492827\nV O F\n6 2 22\ndirect\n0.008577 0.000257 0.993729 V\n0.499825 0.166534 0.666358 V\n0.992107 0.322243 0.332244 V\n0.503639 0.498113 0.001241 V\n0.999781 0.666585 0.666337 V\n0.476347 0.793275 0.336145 V\n0.082095 0.044835 0.885331 O\n0.295709 0.541597 0.355673 O\n0.210400 0.024183 0.357927 F\n0.292435 0.193872 0.026281 F\n0.706849 0.139870 0.309707 F\n0.413354 0.208568 0.548895 F\n0.088240 0.383297 0.215282 F\n0.585933 0.125065 0.784122 F\n0.923574 0.295682 0.451137 F\n0.582347 0.458260 0.118980 F\n0.198445 0.356575 0.691215 F\n0.202636 0.697055 0.025876 F\n0.798223 0.303389 0.975647 F\n0.698243 0.476937 0.641560 F\n0.787434 0.637728 0.309264 F\n0.412514 0.542283 0.884303 F\n0.087312 0.709007 0.548932 F\n0.426908 0.894271 0.216545 F\n0.913452 0.623687 0.784111 F\n0.591994 0.802063 0.448443 F\n0.911786 0.957035 0.115842 F\n0.301503 0.856208 0.691483 F\n0.706803 0.804794 0.975502 F\n0.801534 0.976733 0.641889 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.0148998251426202,
"density_atomic": 0.07208515093177804,
"volume": 416.1744771595503,
"volume_molar": 8.354204273914057,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy": -192.51314192,
"energy_per_atom": -6.417104730666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.77514192,
"band_gap": 1.3272999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.170000Z",
"spacegroup": 1
}
]
}