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"results": [
{
"id": "mp-753882",
"created_at": "2022-09-04T14:42:19.485514Z",
"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
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"volume": 281.3292724025132,
"volume_molar": 6.516171070447377,
"formula_full": "Li6 Mn1 V1 P2 C2 O14",
"formula_reduced": "Li6MnVP2(CO7)2",
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"updated_at": "2021-11-28T01:35:47.061000Z",
"spacegroup": 6
},
{
"id": "mp-532700",
"created_at": "2022-09-04T14:42:23.712702Z",
"structure_string": "Sr3 La21 Zn2 Cu10 O48\n1.0\n5.368050 0.000000 0.000000\n0.000000 5.533925 0.000000\n0.000000 0.136023 39.246145\nSr La Zn Cu O\n3 21 2 10 48\ndirect\n0.000000 0.503077 0.545777 Sr\n0.000000 0.502920 0.213571 Sr\n0.500000 0.501982 0.048356 Sr\n0.000000 0.511349 0.881030 La\n0.000000 0.015187 0.954904 La\n0.500000 0.513570 0.712758 La\n0.500000 0.015335 0.786322 La\n0.500000 0.984368 0.881328 La\n0.500000 0.486117 0.955844 La\n0.000000 0.018649 0.617616 La\n0.000000 0.983237 0.713256 La\n0.000000 0.486588 0.787133 La\n0.500000 0.512975 0.379201 La\n0.500000 0.012601 0.452893 La\n0.500000 0.979737 0.544915 La\n0.500000 0.491870 0.618584 La\n0.000000 0.014771 0.285617 La\n0.000000 0.985190 0.379175 La\n0.000000 0.483739 0.453640 La\n0.500000 0.013608 0.119996 La\n0.500000 0.982886 0.212482 La\n0.500000 0.486751 0.285684 La\n0.000000 0.981026 0.047511 La\n0.000000 0.487551 0.121213 La\n0.000000 0.998556 0.835107 Zn\n0.500000 0.003146 0.663859 Zn\n0.500000 0.500692 0.833841 Cu\n0.000000 0.995928 0.500041 Cu\n0.000000 0.497762 0.665761 Cu\n0.500000 0.497105 0.499135 Cu\n0.000000 0.498857 0.332025 Cu\n0.500000 0.996278 0.002139 Cu\n0.500000 0.498022 0.166011 Cu\n0.500000 0.999822 0.333469 Cu\n0.000000 0.499524 0.001538 Cu\n0.000000 0.997104 0.167922 Cu\n0.246425 0.750632 0.995429 O\n0.000000 0.949131 0.892385 O\n0.000000 0.442675 0.937668 O\n0.745013 0.744274 0.828795 O\n0.745774 0.256927 0.837594 O\n0.753575 0.750632 0.995429 O\n0.500000 0.944555 0.727664 O\n0.500000 0.432458 0.770627 O\n0.500000 0.565777 0.896425 O\n0.500000 0.056129 0.938167 O\n0.246098 0.743466 0.663483 O\n0.245656 0.254824 0.672357 O\n0.254987 0.744274 0.828795 O\n0.254226 0.256927 0.837594 O\n0.000000 0.965424 0.560658 O\n0.000000 0.433202 0.607185 O\n0.000000 0.566883 0.730124 O\n0.000000 0.053814 0.773425 O\n0.746023 0.750320 0.495055 O\n0.744990 0.243047 0.501302 O\n0.753902 0.743466 0.663483 O\n0.754344 0.254824 0.672357 O\n0.500000 0.943475 0.394171 O\n0.500000 0.445312 0.437535 O\n0.500000 0.566065 0.562232 O\n0.500000 0.050834 0.607396 O\n0.251846 0.751014 0.329689 O\n0.251718 0.248192 0.337583 O\n0.253977 0.750320 0.495055 O\n0.255010 0.243047 0.501302 O\n0.000000 0.968770 0.228161 O\n0.000000 0.447909 0.276309 O\n0.000000 0.554249 0.394276 O\n0.000000 0.055563 0.437532 O\n0.749495 0.753440 0.162880 O\n0.747977 0.241603 0.168980 O\n0.748154 0.751014 0.329689 O\n0.748282 0.248192 0.337583 O\n0.500000 0.974665 0.060820 O\n0.500000 0.456809 0.110703 O\n0.500000 0.553773 0.227646 O\n0.500000 0.056111 0.271790 O\n0.244946 0.245148 0.001467 O\n0.250505 0.753440 0.162880 O\n0.252023 0.241603 0.168980 O\n0.000000 0.560274 0.062526 O\n0.000000 0.053569 0.105265 O\n0.755054 0.245148 0.001467 O\n",
"nsites": 84,
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"elements": [
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"O"
],
"chemical_system": "Cu-La-O-Sr-Zn",
"density": 6.714339246971905,
"density_atomic": 0.07204974708798806,
"volume": 1165.8611361594114,
"volume_molar": 8.358309367339883,
"formula_full": "Sr3 La21 Zn2 Cu10 O48",
"formula_reduced": "Sr3La21Zn2(Cu5O24)2",
"formula_anonymous": "A2B3C10D21E48",
"energy": -636.17579328,
"energy_per_atom": -7.573521348571428,
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"updated_at": "2021-11-28T01:35:44.562000Z",
"spacegroup": 6
},
{
"id": "mp-1221975",
"created_at": "2022-09-04T14:42:20.493380Z",
"structure_string": "Mn1 Ga2 S4\n1.0\n3.709567 0.000000 0.000000\n0.000000 6.237038 0.000000\n0.000000 0.039291 6.778263\nMn Ga S\n1 2 4\ndirect\n0.000000 0.367017 0.347490 Mn\n0.500000 0.901603 0.148798 Ga\n0.500000 0.354356 0.831273 Ga\n0.000000 0.983447 0.343697 S\n0.000000 0.507831 0.675407 S\n0.500000 0.512963 0.153087 S\n0.500000 0.997783 0.834249 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.416274238833781,
"density_atomic": 0.04463525444484804,
"volume": 156.82670765659688,
"volume_molar": 13.491892977648519,
"formula_full": "Mn1 Ga2 S4",
"formula_reduced": "Mn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -38.0323503,
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"updated_at": "2021-11-28T01:35:42.752000Z",
"spacegroup": 6
},
{
"id": "mp-758664",
"created_at": "2022-09-04T14:42:20.667311Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.130471 -0.023095 0.000000\n-0.023572 14.234787 0.000000\n0.000000 0.000000 3.105292\nFe O F\n18 18 18\ndirect\n0.017043 0.990686 0.000000 Fe\n0.005525 0.323565 0.000000 Fe\n0.001146 0.675810 0.000000 Fe\n0.153418 0.161999 0.500000 Fe\n0.175848 0.511513 0.500000 Fe\n0.164668 0.823698 0.500000 Fe\n0.348581 0.997302 0.000000 Fe\n0.344405 0.336334 0.000000 Fe\n0.329554 0.671623 0.000000 Fe\n0.480824 0.507031 0.500000 Fe\n0.504318 0.146631 0.500000 Fe\n0.507575 0.851076 0.500000 Fe\n0.665859 0.999597 0.000000 Fe\n0.678960 0.330026 0.000000 Fe\n0.680208 0.666199 0.000000 Fe\n0.814061 0.155792 0.500000 Fe\n0.817341 0.498699 0.500000 Fe\n0.812866 0.839052 0.500000 Fe\n0.067407 0.271869 0.500000 O\n0.068465 0.929139 0.500000 O\n0.101747 0.102430 0.000000 O\n0.101410 0.764674 0.000000 O\n0.228958 0.563309 0.000000 O\n0.267101 0.733892 0.500000 O\n0.396083 0.605729 0.500000 O\n0.396989 0.934223 0.500000 O\n0.435413 0.102348 0.000000 O\n0.430011 0.435097 0.000000 O\n0.568345 0.900064 0.000000 O\n0.604593 0.063464 0.500000 O\n0.730987 0.267411 0.500000 O\n0.733391 0.602446 0.500000 O\n0.729720 0.938285 0.500000 O\n0.767394 0.097885 0.000000 O\n0.770668 0.435101 0.000000 O\n0.765731 0.771392 0.000000 O\n0.059691 0.596736 0.500000 F\n0.099371 0.437280 0.000000 F\n0.237403 0.233639 0.000000 F\n0.232235 0.901682 0.000000 F\n0.267158 0.068240 0.500000 F\n0.262369 0.392156 0.500000 F\n0.400368 0.266141 0.500000 F\n0.440688 0.771929 0.000000 F\n0.563663 0.235313 0.000000 F\n0.564311 0.566441 0.000000 F\n0.600430 0.400725 0.500000 F\n0.599668 0.729057 0.500000 F\n0.899144 0.231382 0.000000 F\n0.902724 0.567321 0.000000 F\n0.899143 0.899819 0.000000 F\n0.936410 0.062682 0.500000 F\n0.937811 0.399806 0.500000 F\n0.930801 0.734258 0.500000 F\n",
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"elements": [
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],
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"density": 4.3471362221699765,
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"volume": 624.6099240109871,
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"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
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"spacegroup": 6
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{
"id": "mp-766564",
"created_at": "2022-09-04T14:42:20.908696Z",
"structure_string": "Li12 Fe3 Ni1 P4 C4 O28\n1.0\n8.471509 0.018061 0.000000\n0.804191 9.965220 0.000000\n0.000000 0.000000 6.438789\nLi Fe Ni P C O\n12 3 1 4 4 28\ndirect\n0.093114 0.381242 0.250000 Li\n0.096262 0.881729 0.250000 Li\n0.275097 0.122461 0.022432 Li\n0.275097 0.122461 0.477568 Li\n0.275664 0.625188 0.022985 Li\n0.275664 0.625188 0.477015 Li\n0.725363 0.377982 0.522157 Li\n0.725363 0.377982 0.977843 Li\n0.725058 0.874280 0.520744 Li\n0.725058 0.874280 0.979256 Li\n0.905947 0.119338 0.750000 Li\n0.904734 0.618404 0.750000 Li\n0.333838 0.395271 0.750000 Fe\n0.336227 0.891476 0.750000 Fe\n0.666809 0.106164 0.250000 Fe\n0.667113 0.604164 0.250000 Ni\n0.412990 0.361280 0.250000 P\n0.413355 0.858516 0.250000 P\n0.587525 0.140053 0.750000 P\n0.588309 0.640961 0.750000 P\n0.034510 0.350010 0.750000 C\n0.034807 0.851216 0.750000 C\n0.965913 0.149456 0.250000 C\n0.961439 0.648663 0.250000 C\n0.070973 0.473458 0.750000 O\n0.112446 0.179091 0.250000 O\n0.070986 0.974339 0.750000 O\n0.147925 0.253691 0.750000 O\n0.107042 0.679583 0.250000 O\n0.148600 0.754918 0.750000 O\n0.309584 0.414206 0.063010 O\n0.309584 0.414206 0.436990 O\n0.309597 0.910937 0.063007 O\n0.309597 0.910937 0.436993 O\n0.421243 0.088371 0.750000 O\n0.431359 0.205012 0.250000 O\n0.420364 0.592304 0.750000 O\n0.432782 0.701422 0.250000 O\n0.569805 0.296751 0.750000 O\n0.580171 0.413435 0.250000 O\n0.571772 0.797598 0.750000 O\n0.578889 0.911141 0.250000 O\n0.690795 0.087149 0.937289 O\n0.690795 0.087149 0.562711 O\n0.691015 0.587288 0.562009 O\n0.691015 0.587288 0.937991 O\n0.852154 0.245925 0.250000 O\n0.887737 0.320753 0.750000 O\n0.845344 0.743204 0.250000 O\n0.929327 0.026181 0.250000 O\n0.888253 0.820990 0.750000 O\n0.925588 0.524914 0.250000 O\n",
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"density": 2.8398408286713606,
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"volume": 543.4719505893402,
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"formula_full": "Li12 Fe3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Fe3NiP4(CO7)4",
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"energy": -372.03676824,
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"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 6
},
{
"id": "mp-1371352",
"created_at": "2022-09-04T14:42:21.090915Z",
"structure_string": "Zn4 Fe8 O16\n1.0\n2.921110 0.000000 0.000000\n0.000000 9.051798 0.000000\n0.000000 0.304020 10.409284\nZn Fe O\n4 8 16\ndirect\n0.000000 0.754713 0.354106 Zn\n0.500000 0.243072 0.652527 Zn\n0.000000 0.249103 0.152348 Zn\n0.500000 0.754230 0.844529 Zn\n0.500000 0.590249 0.101464 Fe\n0.000000 0.915680 0.601554 Fe\n0.500000 0.086850 0.401216 Fe\n0.000000 0.406636 0.896862 Fe\n0.000000 0.432252 0.383042 Fe\n0.500000 0.565340 0.618135 Fe\n0.000000 0.941471 0.120510 Fe\n0.500000 0.057608 0.878084 Fe\n0.500000 0.091015 0.065286 O\n0.000000 0.918897 0.928324 O\n0.500000 0.594222 0.426475 O\n0.000000 0.405571 0.572876 O\n0.500000 0.959993 0.714945 O\n0.000000 0.045193 0.286320 O\n0.500000 0.461586 0.782324 O\n0.000000 0.525685 0.212836 O\n0.500000 0.376400 0.033528 O\n0.000000 0.628746 0.962018 O\n0.500000 0.884384 0.469608 O\n0.000000 0.116918 0.532486 O\n0.000000 0.197070 0.822314 O\n0.500000 0.797284 0.182408 O\n0.500000 0.290219 0.331138 O\n0.000000 0.709616 0.672737 O\n",
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"volume": 275.2349766275483,
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{
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