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{
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{
"id": "mp-766016",
"created_at": "2022-09-04T14:42:04.750597Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.879506 0.000000 0.000000\n3.413206 6.482563 0.000000\n0.281350 0.271433 7.929864\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.248938 0.819263 0.320431 Li\n0.751062 0.180737 0.679569 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.275105 0.244389 0.839622 P\n0.778197 0.241205 0.338006 P\n0.221803 0.758795 0.661994 P\n0.724895 0.755611 0.160378 P\n0.413052 0.602525 0.765100 O\n0.293068 0.911389 0.563086 O\n0.203727 0.086433 0.929796 O\n0.337806 0.338790 0.981030 O\n0.080481 0.396346 0.734837 O\n0.836154 0.334189 0.486573 O\n0.014634 0.895987 0.768349 O\n0.481375 0.118603 0.724355 O\n0.518625 0.881397 0.275645 O\n0.985366 0.104013 0.231651 O\n0.163846 0.665811 0.513427 O\n0.919519 0.603654 0.265163 O\n0.662194 0.661210 0.018970 O\n0.796273 0.913567 0.070204 O\n0.706932 0.088611 0.436914 O\n0.586948 0.397475 0.234900 O\n0.765678 0.262918 0.905823 F\n0.731126 0.738596 0.584198 F\n0.268874 0.261404 0.415802 F\n0.234322 0.737082 0.094177 F\n",
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"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
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"updated_at": "2021-11-28T01:35:44.889000Z",
"spacegroup": 2
},
{
"id": "mp-766026",
"created_at": "2022-09-04T14:42:04.091214Z",
"structure_string": "Rb4 Cu4 Sb8 H8 Se16 O4\n1.0\n4.117042 0.000000 0.000000\n0.000000 11.366358 0.000000\n0.000000 0.000000 21.421831\nRb Cu Sb H Se O\n4 4 8 8 16 4\ndirect\n0.750000 0.153445 0.580807 Rb\n0.250000 0.346555 0.080807 Rb\n0.750000 0.653445 0.919193 Rb\n0.250000 0.846555 0.419193 Rb\n0.750000 0.093735 0.774200 Cu\n0.250000 0.406265 0.274200 Cu\n0.750000 0.593735 0.725800 Cu\n0.250000 0.906265 0.225800 Cu\n0.250000 0.034206 0.918380 Sb\n0.750000 0.137684 0.262099 Sb\n0.250000 0.362316 0.762099 Sb\n0.750000 0.465794 0.418380 Sb\n0.250000 0.534206 0.581620 Sb\n0.750000 0.637684 0.237901 Sb\n0.250000 0.862316 0.737901 Sb\n0.750000 0.965794 0.081620 Sb\n0.566592 0.096179 0.428160 H\n0.933408 0.096179 0.428160 H\n0.066592 0.403821 0.928160 H\n0.433408 0.403821 0.928160 H\n0.566592 0.596179 0.071840 H\n0.933408 0.596179 0.071840 H\n0.066592 0.903821 0.571840 H\n0.433408 0.903821 0.571840 H\n0.250000 0.086010 0.709238 Se\n0.250000 0.074961 0.152087 Se\n0.750000 0.139974 0.000899 Se\n0.250000 0.213939 0.338172 Se\n0.750000 0.286061 0.838172 Se\n0.250000 0.360026 0.500899 Se\n0.750000 0.425039 0.652087 Se\n0.750000 0.413990 0.209238 Se\n0.250000 0.586010 0.790762 Se\n0.250000 0.574961 0.347913 Se\n0.750000 0.639974 0.499101 Se\n0.250000 0.713939 0.161828 Se\n0.750000 0.786061 0.661828 Se\n0.250000 0.860026 0.999101 Se\n0.750000 0.925039 0.847913 Se\n0.750000 0.913990 0.290762 Se\n0.750000 0.059190 0.450107 O\n0.250000 0.440810 0.950107 O\n0.750000 0.559190 0.049893 O\n0.250000 0.940810 0.549893 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
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"Cu",
"Sb",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Rb-Sb-Se",
"density": 4.8129924296844715,
"density_atomic": 0.04389241326181527,
"volume": 1002.451146569294,
"volume_molar": 13.720231612872,
"formula_full": "Rb4 Cu4 Sb8 H8 Se16 O4",
"formula_reduced": "RbCuSb2H2Se4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -192.72232046,
"energy_per_atom": -4.380052737727272,
"energy_above_hull": null,
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"band_gap": 0.3872999999999997,
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"updated_at": "2021-11-28T01:35:40.499000Z",
"spacegroup": 62
},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
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"elements": [
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"As",
"H",
"C",
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],
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"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
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"energy": -918.69134922,
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"spacegroup": 14
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
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"elements": [
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"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
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"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
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"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:42:09.209497Z",
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C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.091627 0.000000 0.000000\n0.000000 10.459433 0.000000\n0.000000 0.008759 14.292422\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750261 0.998366 0.667085 Li\n0.249871 0.999170 0.999940 Li\n0.750129 0.999170 0.999940 Li\n0.250289 0.999244 0.333274 Li\n0.749711 0.999244 0.333274 Li\n0.249739 0.998366 0.667085 Li\n0.249944 0.501203 0.500590 Li\n0.750056 0.501203 0.500590 Li\n0.250231 0.501227 0.166852 Li\n0.749769 0.501227 0.166852 Li\n0.249212 0.500906 0.833080 Li\n0.750788 0.500906 0.833080 Li\n0.000000 0.218697 0.159782 Mn\n0.000000 0.218908 0.493232 Mn\n0.500000 0.281267 0.659908 Mn\n0.500000 0.280558 0.992560 Mn\n0.000000 0.218526 0.825398 Fe\n0.500000 0.281100 0.325790 Fe\n0.000000 0.719817 0.007975 Fe\n0.000000 0.719561 0.341818 Fe\n0.000000 0.722650 0.674341 Co\n0.500000 0.778153 0.840112 Co\n0.500000 0.780687 0.506540 Co\n0.500000 0.781703 0.173185 Co\n0.500000 0.091220 0.806490 P\n0.500000 0.091740 0.139372 P\n0.500000 0.091946 0.471479 P\n0.000000 0.407949 0.306390 P\n0.000000 0.408670 0.639435 P\n0.000000 0.407175 0.971003 P\n0.500000 0.595195 0.360679 P\n0.500000 0.596300 0.027562 P\n0.500000 0.596743 0.694181 P\n0.000000 0.904867 0.860256 P\n0.000000 0.903627 0.194296 P\n0.000000 0.903169 0.527961 P\n0.000000 0.040563 0.236986 O\n0.000000 0.040122 0.570255 O\n0.000000 0.042621 0.901869 O\n0.500000 0.095259 0.578929 O\n0.500000 0.094119 0.913816 O\n0.500000 0.096151 0.246880 O\n0.298297 0.162023 0.094362 O\n0.701703 0.162023 0.094362 O\n0.298700 0.162620 0.426373 O\n0.701300 0.162620 0.426373 O\n0.297191 0.163110 0.762678 O\n0.702809 0.163110 0.762678 O\n0.798429 0.338110 0.594411 O\n0.201571 0.338110 0.594411 O\n0.796822 0.336568 0.262686 O\n0.203178 0.336568 0.262686 O\n0.798362 0.336480 0.926263 O\n0.201638 0.336480 0.926263 O\n0.000000 0.405954 0.413556 O\n0.000000 0.404313 0.078624 O\n0.000000 0.403680 0.747075 O\n0.500000 0.457651 0.402158 O\n0.500000 0.459033 0.069367 O\n0.500000 0.459546 0.736558 O\n0.000000 0.544591 0.263756 O\n0.000000 0.544990 0.930559 O\n0.000000 0.546743 0.599313 O\n0.500000 0.598183 0.253204 O\n0.500000 0.598443 0.919905 O\n0.500000 0.598171 0.586590 O\n0.297872 0.667196 0.072132 O\n0.297969 0.666246 0.405692 O\n0.296677 0.667621 0.738358 O\n0.703323 0.667621 0.738358 O\n0.702128 0.667196 0.072132 O\n0.702031 0.666246 0.405692 O\n0.795902 0.834728 0.904256 O\n0.204098 0.834728 0.904256 O\n0.795934 0.832942 0.238174 O\n0.796532 0.831701 0.571929 O\n0.204066 0.832942 0.238174 O\n0.203468 0.831701 0.571929 O\n0.000000 0.902160 0.752579 O\n0.000000 0.903315 0.420372 O\n0.000000 0.903829 0.086671 O\n0.500000 0.954332 0.764562 O\n0.500000 0.953714 0.098898 O\n0.500000 0.953370 0.431509 O\n",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092305 0.000000 0.000000\n0.000000 10.460450 0.000000\n0.000000 0.027440 14.277940\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750793 0.997557 0.667163 Li\n0.249525 0.998677 0.999651 Li\n0.750475 0.998677 0.999651 Li\n0.248976 0.998107 0.333074 Li\n0.751024 0.998107 0.333074 Li\n0.249207 0.997557 0.667163 Li\n0.249254 0.502405 0.500928 Li\n0.750746 0.502405 0.500928 Li\n0.249550 0.501519 0.166756 Li\n0.750450 0.501519 0.166756 Li\n0.250156 0.502577 0.832853 Li\n0.749844 0.502577 0.832853 Li\n0.500000 0.218043 0.160192 Mn\n0.500000 0.218546 0.493810 Mn\n0.500000 0.218091 0.826690 Mn\n0.000000 0.281834 0.660037 Mn\n0.000000 0.280339 0.992894 Fe\n0.000000 0.281874 0.325761 Fe\n0.500000 0.719934 0.007165 Fe\n0.500000 0.720094 0.340992 Fe\n0.500000 0.721553 0.674054 Co\n0.000000 0.778198 0.839141 Co\n0.000000 0.780165 0.506937 Co\n0.000000 0.779080 0.172966 Co\n0.000000 0.090465 0.806034 P\n0.000000 0.092423 0.138374 P\n0.000000 0.091610 0.470585 P\n0.500000 0.408689 0.306909 P\n0.500000 0.410674 0.639186 P\n0.500000 0.408349 0.973582 P\n0.000000 0.596462 0.360550 P\n0.000000 0.595675 0.027335 P\n0.000000 0.597838 0.694148 P\n0.500000 0.902105 0.860679 P\n0.500000 0.902569 0.194197 P\n0.500000 0.902080 0.527783 P\n0.500000 0.040304 0.236236 O\n0.500000 0.039322 0.569890 O\n0.500000 0.039732 0.902864 O\n0.000000 0.095486 0.577980 O\n0.000000 0.096037 0.913587 O\n0.000000 0.098567 0.245891 O\n0.201070 0.163005 0.092288 O\n0.798930 0.163005 0.092288 O\n0.201818 0.162331 0.425323 O\n0.798182 0.162331 0.425323 O\n0.201900 0.160805 0.760847 O\n0.798100 0.160805 0.760847 O\n0.701865 0.340001 0.594279 O\n0.298135 0.340001 0.594279 O\n0.703155 0.337311 0.263175 O\n0.296845 0.337311 0.263175 O\n0.703146 0.337180 0.929974 O\n0.296854 0.337180 0.929974 O\n0.500000 0.406768 0.414158 O\n0.500000 0.406235 0.081238 O\n0.500000 0.405185 0.746737 O\n0.000000 0.458210 0.401537 O\n0.000000 0.457883 0.068764 O\n0.000000 0.460449 0.736709 O\n0.500000 0.545695 0.264414 O\n0.500000 0.545244 0.931298 O\n0.500000 0.548580 0.598927 O\n0.000000 0.599365 0.252842 O\n0.000000 0.598118 0.919656 O\n0.000000 0.598225 0.586493 O\n0.202497 0.666303 0.071956 O\n0.202350 0.666297 0.405571 O\n0.203533 0.668350 0.738699 O\n0.796467 0.668350 0.738699 O\n0.797503 0.666303 0.071956 O\n0.797650 0.666297 0.405571 O\n0.703991 0.832351 0.905075 O\n0.296009 0.832351 0.905075 O\n0.704154 0.832855 0.238424 O\n0.703347 0.831245 0.571798 O\n0.295846 0.832855 0.238424 O\n0.296653 0.831245 0.571798 O\n0.500000 0.901888 0.753037 O\n0.500000 0.901922 0.419867 O\n0.500000 0.902209 0.086605 O\n0.000000 0.952694 0.765764 O\n0.000000 0.954158 0.099356 O\n0.000000 0.953282 0.430484 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
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"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4707187398182873,
"density_atomic": 0.09231700962637693,
"volume": 909.9081560371451,
"volume_molar": 6.52332737419968,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.3335543400001,
"energy_per_atom": -7.527780408809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.10955434,
"band_gap": 1.3838999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0675618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 6
},
{
"id": "mp-1233276",
"created_at": "2022-09-04T14:42:13.474832Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.437873 -0.361235 -0.067096\n2.162588 6.998865 -0.072851\n2.465008 1.934151 8.931116\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.423539 0.546386 0.279039 K\n0.500548 0.451897 0.806407 K\n0.890664 0.108813 0.531679 Mg\n0.978968 0.509007 0.986392 Mn\n0.485543 0.010534 0.498837 Mn\n0.280654 0.143651 0.184219 P\n0.144225 0.292684 0.680758 P\n0.152281 0.880539 0.789363 P\n0.873749 0.116947 0.224171 P\n0.817856 0.710651 0.305521 P\n0.730610 0.891278 0.804409 P\n0.982919 0.515264 0.469727 H\n0.496610 0.986133 0.028437 H\n0.074568 0.084390 0.278016 O\n0.988642 0.301922 0.590155 O\n0.241813 0.325609 0.067304 O\n0.142038 0.091665 0.811972 O\n0.368066 0.161597 0.306776 O\n0.096963 0.449717 0.766772 O\n0.339420 0.274741 0.581844 O\n0.142767 0.737793 0.935523 O\n0.381939 0.960423 0.118993 O\n0.740952 0.157662 0.368733 O\n0.310712 0.834205 0.662356 O\n0.648219 0.032894 0.905998 O\n0.854035 0.258894 0.081876 O\n0.631980 0.750996 0.411420 O\n0.823660 0.584685 0.201581 O\n0.673154 0.971060 0.650164 O\n0.869013 0.912484 0.200234 O\n0.730737 0.681077 0.875515 O\n0.991952 0.638401 0.390775 O\n0.959721 0.911713 0.726461 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
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"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.523703542045896,
"density_atomic": 0.06963627068679715,
"volume": 473.89097196809985,
"volume_molar": 8.64799435783367,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -243.86995931,
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"updated_at": "2021-11-28T01:35:41.783000Z",
"spacegroup": 1
},
{
"id": "mp-1234587",
"created_at": "2022-09-04T14:42:07.711608Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.173919 0.405671 0.433378\n4.206630 -7.364670 0.018948\n4.100082 -2.509629 -6.952308\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.203950 0.253673 0.922002 Mg\n0.056034 0.658490 0.641331 V\n0.458238 0.846892 0.843518 V\n0.957229 0.358794 0.346451 V\n0.519567 0.155555 0.169081 Co\n0.920669 0.013012 0.024079 Sn\n0.554746 0.485220 0.464267 Sn\n0.255893 0.250641 0.543013 P\n0.254700 0.957993 0.256420 P\n0.239221 0.545657 0.967002 P\n0.769162 0.454753 0.029909 P\n0.742314 0.045508 0.740058 P\n0.746459 0.745889 0.468603 P\n0.103119 0.148133 0.239637 O\n0.071626 0.545761 0.125644 O\n0.088578 0.290141 0.509212 O\n0.283653 0.056695 0.709788 O\n0.405198 0.273284 0.366450 O\n0.222830 0.395492 0.632370 O\n0.306569 0.964551 0.050795 O\n0.195838 0.779999 0.400030 O\n0.633580 0.647193 0.985843 O\n0.190811 0.629174 0.774971 O\n0.728781 0.297490 0.025445 O\n0.580051 0.043160 0.732943 O\n0.401294 0.951483 0.301955 O\n0.323146 0.666591 0.959132 O\n0.776824 0.393942 0.235992 O\n0.354588 0.337816 0.980695 O\n0.768823 0.243139 0.591883 O\n0.719233 0.031277 0.941785 O\n0.766856 0.597815 0.396735 O\n0.589078 0.751339 0.631826 O\n0.737055 0.942947 0.301393 O\n0.911026 0.675825 0.528966 O\n0.952725 0.456494 0.899912 O\n0.903393 0.889439 0.690556 O\n",
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],
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"volume": 490.56088683265494,
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"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
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"energy": -289.03567725,
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"spacegroup": 1
}
]
}