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{
"id": "mp-705528",
"created_at": "2022-09-04T14:44:14.035209Z",
"structure_string": "Na4 Ca4 B20 H32 O52\n1.0\n13.410082 0.000000 0.000000\n0.000000 6.550402 0.000000\n0.000000 0.654775 11.624110\nNa Ca B H O\n4 4 20 32 52\ndirect\n0.482976 0.662025 0.854865 Na\n0.982976 0.337975 0.645135 Na\n0.517024 0.337975 0.145135 Na\n0.017024 0.662025 0.354865 Na\n0.395791 0.789148 0.580830 Ca\n0.895791 0.210852 0.919170 Ca\n0.604209 0.210852 0.419170 Ca\n0.104209 0.789148 0.080830 Ca\n0.541151 0.377559 0.682525 B\n0.041151 0.622441 0.817475 B\n0.458849 0.622441 0.317475 B\n0.958849 0.377559 0.182525 B\n0.627422 0.685608 0.577139 B\n0.127422 0.314392 0.922861 B\n0.372578 0.314392 0.422861 B\n0.872578 0.685608 0.077139 B\n0.243934 0.160322 0.784555 B\n0.743934 0.839678 0.715445 B\n0.756066 0.839678 0.215445 B\n0.256066 0.160322 0.284555 B\n0.432762 0.119849 0.780633 B\n0.932762 0.880151 0.719367 B\n0.567238 0.880151 0.219367 B\n0.067238 0.119849 0.280633 B\n0.582567 0.015513 0.659154 B\n0.082567 0.984487 0.840846 B\n0.417433 0.984487 0.340846 B\n0.917433 0.015513 0.159154 B\n0.267177 0.770524 0.783931 H\n0.767177 0.229476 0.716069 H\n0.732823 0.229476 0.216069 H\n0.232823 0.770524 0.283931 H\n0.288410 0.533657 0.795678 H\n0.788410 0.466343 0.704322 H\n0.711590 0.466343 0.204322 H\n0.211590 0.533657 0.295678 H\n0.349228 0.325121 0.594607 H\n0.849228 0.674879 0.905393 H\n0.650772 0.674879 0.405393 H\n0.150772 0.325121 0.094607 H\n0.190964 0.910400 0.628139 H\n0.690964 0.089600 0.871861 H\n0.809036 0.089600 0.371861 H\n0.309036 0.910400 0.128139 H\n0.181265 0.920948 0.492371 H\n0.681265 0.079052 0.007629 H\n0.818735 0.079052 0.507629 H\n0.318735 0.920948 0.992371 H\n0.461444 0.109466 0.953512 H\n0.961444 0.890534 0.546488 H\n0.538556 0.890534 0.046488 H\n0.038556 0.109466 0.453512 H\n0.348976 0.577589 0.051213 H\n0.848976 0.422411 0.448787 H\n0.651024 0.422411 0.948787 H\n0.151024 0.577589 0.551213 H\n0.327791 0.378351 0.987771 H\n0.827791 0.621649 0.512229 H\n0.672209 0.621649 0.012229 H\n0.172209 0.378351 0.487771 H\n0.592127 0.896617 0.556164 O\n0.092127 0.103383 0.943836 O\n0.407873 0.103383 0.443836 O\n0.907873 0.896617 0.056164 O\n0.332375 0.139218 0.725683 O\n0.832375 0.860782 0.774317 O\n0.667625 0.860782 0.274317 O\n0.167625 0.139218 0.225683 O\n0.552272 0.582783 0.656100 O\n0.052272 0.417217 0.843900 O\n0.447728 0.417217 0.343900 O\n0.947728 0.582783 0.156100 O\n0.727952 0.688805 0.639331 O\n0.227952 0.311195 0.860669 O\n0.272048 0.311195 0.360669 O\n0.772048 0.688805 0.139331 O\n0.588178 0.235137 0.619026 O\n0.088178 0.764863 0.880974 O\n0.411822 0.764863 0.380974 O\n0.911822 0.235137 0.119026 O\n0.482686 0.320829 0.776418 O\n0.982686 0.679171 0.723582 O\n0.517314 0.679171 0.223582 O\n0.017314 0.320829 0.276418 O\n0.317658 0.667209 0.767633 O\n0.817658 0.332791 0.732367 O\n0.682342 0.332791 0.232367 O\n0.182342 0.667209 0.267633 O\n0.362581 0.423069 0.528605 O\n0.862581 0.576931 0.971395 O\n0.637419 0.576931 0.471395 O\n0.137419 0.423069 0.028605 O\n0.488525 0.970448 0.717622 O\n0.988525 0.029552 0.782378 O\n0.511475 0.029552 0.282378 O\n0.011475 0.970448 0.217622 O\n0.213211 0.842460 0.557975 O\n0.713211 0.157540 0.942025 O\n0.786789 0.157540 0.442025 O\n0.286789 0.842460 0.057975 O\n0.581404 0.963333 0.097245 O\n0.081404 0.036667 0.402755 O\n0.418596 0.036667 0.902755 O\n0.918596 0.963333 0.597245 O\n0.329598 0.020348 0.261920 O\n0.829598 0.979652 0.238080 O\n0.670402 0.979652 0.738080 O\n0.170402 0.020348 0.761920 O\n0.381174 0.451380 0.026788 O\n0.881174 0.548620 0.473212 O\n0.618826 0.548620 0.973212 O\n0.118826 0.451380 0.526788 O\n",
"nsites": 112,
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"elements": [
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"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-Na-O",
"density": 2.167339495878352,
"density_atomic": 0.10968795117742439,
"volume": 1021.0784210823283,
"volume_molar": 5.490248195318155,
"formula_full": "Na4 Ca4 B20 H32 O52",
"formula_reduced": "NaCaB5H8O13",
"formula_anonymous": "ABC5D8E13",
"energy": -761.47327053,
"energy_per_atom": -6.7988684868750004,
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"band_gap": 4.884399999999999,
"is_gap_direct": false,
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"total_magnetization": 4.1e-05,
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"updated_at": "2021-11-28T01:36:30.828000Z",
"spacegroup": 14
},
{
"id": "mp-758065",
"created_at": "2022-09-04T14:44:14.036745Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.261302 -0.000161 0.030951\n-0.000269 8.779364 0.000074\n-2.426913 0.000128 6.489576\nLi V P O\n2 2 4 14\ndirect\n0.151557 0.471394 0.756477 Li\n0.848425 0.971388 0.243519 Li\n0.210569 0.849574 0.670110 V\n0.789439 0.349862 0.329851 V\n0.374027 0.196099 0.546510 P\n0.203088 0.780405 0.040553 P\n0.796920 0.280402 0.959463 P\n0.625967 0.696109 0.453487 P\n0.011425 0.313527 0.871278 O\n0.136158 0.672765 0.853384 O\n0.230896 0.041945 0.513547 O\n0.175798 0.333639 0.506587 O\n0.434695 0.710054 0.576394 O\n0.685012 0.422202 0.045733 O\n0.540621 0.200965 0.786904 O\n0.459372 0.700999 0.213107 O\n0.314986 0.922171 0.954209 O\n0.565319 0.210114 0.423595 O\n0.824197 0.833658 0.493449 O\n0.769122 0.541950 0.486481 O\n0.863836 0.172808 0.146652 O\n0.988571 0.813548 0.128711 O\n",
"nsites": 22,
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"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.562795218281535,
"density_atomic": 0.07323112072177,
"volume": 300.41872612581614,
"volume_molar": 8.223472071225247,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -171.17557494,
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"band_gap": 2.3352000000000004,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:35.207000Z",
"spacegroup": 4
},
{
"id": "mp-600428",
"created_at": "2022-09-04T14:44:14.083910Z",
"structure_string": "Mn12 Sn8\n1.0\n5.414552 0.000000 0.000000\n0.000000 7.479317 0.000000\n0.000000 0.000000 8.445462\nMn Sn\n12 8\ndirect\n0.507531 0.268441 0.128436 Mn\n0.750000 0.593072 0.118756 Mn\n0.250000 0.906928 0.618756 Mn\n0.250000 0.406928 0.881244 Mn\n0.992469 0.768441 0.371564 Mn\n0.492469 0.231559 0.628436 Mn\n0.507531 0.768441 0.371564 Mn\n0.007531 0.731559 0.871564 Mn\n0.750000 0.093072 0.381244 Mn\n0.007531 0.231559 0.628436 Mn\n0.992469 0.268441 0.128436 Mn\n0.492469 0.731559 0.871564 Mn\n0.250000 0.100604 0.356637 Sn\n0.250000 0.600604 0.143363 Sn\n0.750000 0.399396 0.856637 Sn\n0.750000 0.942332 0.094055 Sn\n0.750000 0.442332 0.405945 Sn\n0.750000 0.899396 0.643363 Sn\n0.250000 0.557668 0.594055 Sn\n0.250000 0.057668 0.905945 Sn\n",
"nsites": 20,
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"elements": [
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"volume": 342.0171483668891,
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"formula_full": "Mn12 Sn8",
"formula_reduced": "Mn3Sn2",
"formula_anonymous": "A2B3",
"energy": -140.57831931,
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},
{
"id": "mp-21138",
"created_at": "2022-09-04T14:44:14.086085Z",
"structure_string": "Mo2 Pb4 O10\n1.0\n2.965939 7.193647 0.000000\n-2.965939 7.193647 0.000000\n0.000000 2.837896 6.942436\nMo Pb O\n2 4 10\ndirect\n0.170324 0.170324 0.340753 Mo\n0.829676 0.829676 0.659247 Mo\n0.490914 0.490914 0.248858 Pb\n0.509086 0.509086 0.751142 Pb\n0.864834 0.864834 0.112081 Pb\n0.135166 0.135166 0.887919 Pb\n0.253196 0.746804 0.000000 O\n0.746804 0.253196 0.000000 O\n0.300982 0.300982 0.306182 O\n0.699018 0.699018 0.693818 O\n0.096013 0.612505 0.778526 O\n0.387495 0.903987 0.221474 O\n0.092653 0.092653 0.596512 O\n0.907347 0.907347 0.403488 O\n0.612505 0.096013 0.778526 O\n0.903987 0.387495 0.221474 O\n",
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Mo-O-Pb",
"density": 6.617986534255538,
"density_atomic": 0.05400907816497256,
"volume": 296.24649306413744,
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"formula_full": "Mo2 Pb4 O10",
"formula_reduced": "MoPb2O5",
"formula_anonymous": "AB2C5",
"energy": -115.31743831,
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"updated_at": "2021-11-28T01:36:35.165000Z",
"spacegroup": 12
},
{
"id": "mp-555625",
"created_at": "2022-09-04T14:44:14.086643Z",
"structure_string": "C16 S8 Cl8 O32 F24\n1.0\n25.709219 0.000000 0.000000\n0.000000 7.692044 0.000000\n0.000000 6.454133 7.599105\nC S Cl O F\n16 8 8 32 24\ndirect\n0.990780 0.916930 0.325135 C\n0.261979 0.060386 0.586721 C\n0.663747 0.265187 0.900608 C\n0.093394 0.405771 0.139219 C\n0.593394 0.594229 0.360781 C\n0.163747 0.734813 0.599392 C\n0.906606 0.594229 0.860781 C\n0.336253 0.734813 0.099392 C\n0.836253 0.265187 0.400608 C\n0.406606 0.405771 0.639219 C\n0.509220 0.916930 0.825135 C\n0.490780 0.083070 0.174865 C\n0.009220 0.083070 0.674865 C\n0.238021 0.060386 0.086721 C\n0.761979 0.939614 0.913279 C\n0.738021 0.939614 0.413279 C\n0.790012 0.127305 0.242475 S\n0.290012 0.872695 0.257525 S\n0.709988 0.127305 0.742475 S\n0.535906 0.871582 0.364782 S\n0.035906 0.128418 0.135218 S\n0.209988 0.872695 0.757525 S\n0.964094 0.871582 0.864782 S\n0.464094 0.128418 0.635218 S\n0.851225 0.522304 0.347145 Cl\n0.148775 0.477696 0.652855 Cl\n0.609144 0.519191 0.236206 Cl\n0.648775 0.522304 0.847145 Cl\n0.890856 0.519191 0.736206 Cl\n0.351225 0.477696 0.152855 Cl\n0.390856 0.480809 0.763794 Cl\n0.109144 0.480809 0.263794 Cl\n0.264720 0.735619 0.424775 O\n0.665179 0.990723 0.784308 O\n0.888595 0.512671 0.001667 O\n0.422871 0.005830 0.633028 O\n0.556308 0.764457 0.271280 O\n0.922871 0.994170 0.866972 O\n0.699113 0.310604 0.775304 O\n0.334821 0.009277 0.215692 O\n0.995365 0.706289 0.015409 O\n0.056308 0.235543 0.228720 O\n0.199113 0.689396 0.724696 O\n0.352755 0.917502 0.976149 O\n0.165179 0.009277 0.715692 O\n0.852755 0.082498 0.523851 O\n0.300887 0.689396 0.224696 O\n0.735280 0.264381 0.575225 O\n0.147245 0.917502 0.476149 O\n0.004635 0.293711 0.984591 O\n0.504635 0.706289 0.515409 O\n0.647245 0.082498 0.023851 O\n0.764720 0.264381 0.075225 O\n0.495365 0.293711 0.484591 O\n0.388595 0.487329 0.498333 O\n0.834821 0.990723 0.284308 O\n0.235280 0.735619 0.924775 O\n0.611405 0.512671 0.501667 O\n0.577129 0.994170 0.366972 O\n0.443692 0.235543 0.728720 O\n0.077129 0.005830 0.133028 O\n0.943692 0.764457 0.771280 O\n0.800887 0.310604 0.275304 O\n0.111405 0.487329 0.998333 O\n0.956560 0.026760 0.348339 F\n0.776661 0.792321 0.890594 F\n0.197416 0.932350 0.112646 F\n0.543440 0.026760 0.848339 F\n0.981851 0.233725 0.526882 F\n0.223339 0.207679 0.109406 F\n0.276661 0.207679 0.609406 F\n0.043440 0.973240 0.651661 F\n0.302584 0.932350 0.612646 F\n0.742860 0.824740 0.076115 F\n0.802584 0.067650 0.887354 F\n0.034348 0.192267 0.719956 F\n0.481851 0.766275 0.973118 F\n0.242860 0.175260 0.423885 F\n0.534348 0.807733 0.780044 F\n0.723339 0.792321 0.390594 F\n0.465652 0.192267 0.219956 F\n0.757140 0.824740 0.576115 F\n0.018149 0.766275 0.473118 F\n0.257140 0.175260 0.923885 F\n0.965652 0.807733 0.280044 F\n0.697416 0.067650 0.387354 F\n0.456560 0.973240 0.151661 F\n0.518149 0.233725 0.026882 F\n",
"nsites": 88,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.05855845140931323,
"volume": 1502.7719805104741,
"volume_molar": 10.283982269111425,
"formula_full": "C16 S8 Cl8 O32 F24",
"formula_reduced": "C2SClO4F3",
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"energy": -537.12638148,
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"spacegroup": 14
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{
"id": "mp-1097199",
"created_at": "2022-09-04T14:44:14.094660Z",
"structure_string": "Mg2 Cd1 In1\n1.0\n-5.688571 5.973437 8.430717\n5.688571 -5.973437 8.430717\n5.688571 5.973437 -8.430717\nMg Cd In\n2 1 1\ndirect\n0.000000 0.249630 0.249630 Mg\n0.000000 0.750370 0.750370 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 In\n",
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"formula_full": "Mg2 Cd1 In1",
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{
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