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{
"id": "mp-555129",
"created_at": "2022-09-04T14:40:16.933123Z",
"structure_string": "La12 S12 N4\n1.0\n4.172849 0.000000 0.000000\n0.000000 12.227693 0.000000\n0.000000 0.000000 13.256644\nLa S N\n12 12 4\ndirect\n0.750000 0.404789 0.874507 La\n0.750000 0.270345 0.630070 La\n0.250000 0.229655 0.130070 La\n0.250000 0.095211 0.374507 La\n0.750000 0.966650 0.152325 La\n0.750000 0.466650 0.347675 La\n0.250000 0.729655 0.369930 La\n0.750000 0.770345 0.869930 La\n0.250000 0.533350 0.652325 La\n0.750000 0.904789 0.625493 La\n0.250000 0.595211 0.125493 La\n0.250000 0.033350 0.847675 La\n0.250000 0.265774 0.794438 S\n0.250000 0.571586 0.892557 S\n0.250000 0.853980 0.002078 S\n0.750000 0.734226 0.205562 S\n0.750000 0.146020 0.997922 S\n0.750000 0.928414 0.392557 S\n0.250000 0.765774 0.705562 S\n0.750000 0.646020 0.502078 S\n0.250000 0.353980 0.497922 S\n0.750000 0.428414 0.107443 S\n0.250000 0.071586 0.607443 S\n0.750000 0.234226 0.294438 S\n0.750000 0.944984 0.798301 N\n0.250000 0.555016 0.298301 N\n0.750000 0.444984 0.701699 N\n0.250000 0.055016 0.201699 N\n",
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"S",
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],
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"volume": 676.4111992813552,
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"formula_full": "La12 S12 N4",
"formula_reduced": "La3S3N",
"formula_anonymous": "AB3C3",
"energy": -207.02976034,
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"updated_at": "2021-11-28T01:34:53.610000Z",
"spacegroup": 62
},
{
"id": "mp-772709",
"created_at": "2022-09-04T14:40:16.936726Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.794659 0.000000 0.000000\n-4.896152 8.522312 0.000000\n-0.056407 -0.044250 13.962278\nLi V P O\n12 6 16 58\ndirect\n0.226774 0.909089 0.441951 Li\n0.089329 0.316851 0.442238 Li\n0.333438 0.669766 0.112905 Li\n0.233434 0.326544 0.936118 Li\n0.670485 0.900294 0.937814 Li\n0.322803 0.229393 0.562364 Li\n0.680493 0.771326 0.438209 Li\n0.332209 0.096601 0.058929 Li\n0.904257 0.675246 0.563177 Li\n0.771602 0.094239 0.561593 Li\n0.900028 0.230552 0.056882 Li\n0.987853 0.929518 0.990461 Li\n0.435621 0.436219 0.750159 V\n0.570410 0.565176 0.245238 V\n0.431910 0.001381 0.253028 V\n0.567682 0.000155 0.750899 V\n0.002617 0.571513 0.755184 V\n0.998199 0.437267 0.247993 V\n0.087739 0.779079 0.158765 P\n0.230967 0.912285 0.660543 P\n0.086914 0.321111 0.658958 P\n0.335477 0.666998 0.872874 P\n0.334417 0.665524 0.370432 P\n0.226037 0.316187 0.157372 P\n0.320183 0.234822 0.342861 P\n0.682091 0.909359 0.157259 P\n0.315254 0.088994 0.843789 P\n0.679171 0.767265 0.655812 P\n0.775849 0.690940 0.840352 P\n0.667526 0.333631 0.629833 P\n0.663212 0.330080 0.126841 P\n0.914694 0.683985 0.344019 P\n0.770681 0.088262 0.341788 P\n0.913781 0.229060 0.842067 P\n0.002375 0.757071 0.435678 O\n0.083528 0.748487 0.658951 O\n0.225495 0.014898 0.933853 O\n0.260407 0.921824 0.161705 O\n0.101493 0.627945 0.166952 O\n0.195910 0.678810 0.829422 O\n0.093812 0.478036 0.678201 O\n0.999857 0.224206 0.931400 O\n0.077481 0.332335 0.154881 O\n0.326339 0.813156 0.333074 O\n0.381181 0.901272 0.679553 O\n0.184094 0.515889 0.325313 O\n0.337028 0.663689 0.981069 O\n0.332327 0.658956 0.477003 O\n0.322878 0.510278 0.834352 O\n0.517968 0.894233 0.171104 O\n0.493103 0.810783 0.836196 O\n0.252526 0.339106 0.657305 O\n0.207626 0.212747 0.251268 O\n0.240117 0.243591 0.432808 O\n0.235641 0.232299 0.069394 O\n0.372308 0.482229 0.170146 O\n0.484428 0.668861 0.327145 O\n0.339610 0.257618 0.836491 O\n0.518401 0.620742 0.676690 O\n0.663544 0.916319 0.656732 O\n0.207440 0.000188 0.750805 O\n0.246752 0.003159 0.570215 O\n0.754535 0.997593 0.431785 O\n0.332687 0.083274 0.342603 O\n0.479201 0.381268 0.326085 O\n0.662814 0.746022 0.158527 O\n0.512676 0.326761 0.670441 O\n0.618323 0.538277 0.834386 O\n0.793951 0.798697 0.921841 O\n0.751376 0.751315 0.564669 O\n0.795900 0.789035 0.742505 O\n0.751517 0.670328 0.341009 O\n0.512293 0.185921 0.167751 O\n0.470714 0.090043 0.831703 O\n0.665884 0.479337 0.172082 O\n0.665391 0.327896 0.020508 O\n0.660948 0.325481 0.522685 O\n0.813564 0.487797 0.667909 O\n0.618796 0.096506 0.321600 O\n0.675010 0.186875 0.671241 O\n0.915277 0.659449 0.837063 O\n0.012050 0.798479 0.256587 O\n0.001510 0.790305 0.075195 O\n0.900881 0.523289 0.324471 O\n0.815047 0.329854 0.169077 O\n0.906415 0.378639 0.830623 O\n0.746501 0.081291 0.839762 O\n0.766558 0.001023 0.068681 O\n0.790188 0.000031 0.250144 O\n0.916158 0.252816 0.342769 O\n0.996334 0.242487 0.568749 O\n0.999832 0.207642 0.749299 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.582383992097263,
"density_atomic": 0.0789377596054378,
"volume": 1165.4751852580116,
"volume_molar": 7.628973497729156,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -696.30216093,
"energy_per_atom": -7.568501749239131,
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"energy_uncorrected": -646.25616093,
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"updated_at": "2021-11-28T01:35:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-1178138",
"created_at": "2022-09-04T14:40:16.939774Z",
"structure_string": "Li24 Mn14 V2 P24 O96\n1.0\n8.607701 -0.116354 0.005875\n-0.284176 12.330038 -0.000868\n0.011480 -0.001085 17.500803\nLi Mn V P O\n24 14 2 24 96\ndirect\n0.077832 0.695208 0.043472 Li\n0.081419 0.696341 0.542435 Li\n0.075619 0.761534 0.845924 Li\n0.077749 0.758714 0.349341 Li\n0.208308 0.174011 0.390731 Li\n0.211001 0.173994 0.888685 Li\n0.289669 0.324371 0.138994 Li\n0.291483 0.327279 0.640325 Li\n0.426493 0.741515 0.098100 Li\n0.419924 0.738028 0.597103 Li\n0.421285 0.803410 0.294675 Li\n0.418689 0.804849 0.791111 Li\n0.580403 0.198696 0.208988 Li\n0.581872 0.196342 0.707801 Li\n0.578712 0.263621 0.402626 Li\n0.582409 0.262842 0.902778 Li\n0.708503 0.671964 0.359848 Li\n0.706524 0.671261 0.858370 Li\n0.793508 0.830089 0.109068 Li\n0.791048 0.827326 0.608888 Li\n0.919924 0.236284 0.152140 Li\n0.919190 0.237806 0.652900 Li\n0.918368 0.303670 0.458040 Li\n0.919940 0.301478 0.958463 Li\n0.247838 0.601377 0.768878 Mn\n0.251236 0.898888 0.518989 Mn\n0.249413 0.108421 0.229619 Mn\n0.247880 0.110090 0.727858 Mn\n0.251330 0.391449 0.478660 Mn\n0.251591 0.389837 0.978433 Mn\n0.747299 0.609422 0.021194 Mn\n0.747714 0.609200 0.521494 Mn\n0.752691 0.890538 0.271762 Mn\n0.752168 0.890975 0.770579 Mn\n0.749311 0.101381 0.481107 Mn\n0.748844 0.100377 0.981123 Mn\n0.751009 0.399205 0.231451 Mn\n0.751473 0.399313 0.730489 Mn\n0.247419 0.606851 0.266260 V\n0.252773 0.892608 0.015951 V\n0.035409 0.492996 0.125155 P\n0.038325 0.496139 0.626859 P\n0.104350 0.854284 0.193335 P\n0.102510 0.861339 0.692008 P\n0.102526 0.151690 0.048327 P\n0.099761 0.157060 0.548650 P\n0.396976 0.347516 0.298577 P\n0.401101 0.344049 0.798449 P\n0.394915 0.644538 0.942341 P\n0.396833 0.640236 0.443001 P\n0.462834 0.004863 0.377459 P\n0.465082 0.005907 0.875028 P\n0.539357 0.996814 0.124353 P\n0.537873 0.996362 0.622659 P\n0.603065 0.361002 0.057929 P\n0.603121 0.360719 0.557902 P\n0.604933 0.657901 0.200325 P\n0.598951 0.656911 0.701187 P\n0.900090 0.843180 0.451611 P\n0.895801 0.841923 0.949936 P\n0.897520 0.138882 0.307714 P\n0.897734 0.138859 0.807951 P\n0.959661 0.503908 0.373947 P\n0.961240 0.502899 0.873154 P\n0.047661 0.433687 0.432432 O\n0.048934 0.431151 0.930994 O\n0.082879 0.849070 0.447525 O\n0.077410 0.848606 0.945789 O\n0.068359 0.595100 0.339875 O\n0.071572 0.594981 0.839653 O\n0.074914 0.164291 0.295760 O\n0.074605 0.165556 0.796439 O\n0.101998 0.574117 0.184288 O\n0.100354 0.578384 0.686978 O\n0.139424 0.823869 0.608022 O\n0.141260 0.819932 0.109209 O\n0.143362 0.976131 0.202779 O\n0.132869 0.985197 0.696118 O\n0.139504 0.248268 0.487441 O\n0.144437 0.242194 0.986638 O\n0.149941 0.192162 0.128670 O\n0.148499 0.196861 0.629037 O\n0.167470 0.432746 0.087171 O\n0.171859 0.437790 0.588723 O\n0.173385 0.046963 0.022947 O\n0.172021 0.054466 0.520768 O\n0.195554 0.786077 0.252472 O\n0.196396 0.800886 0.752597 O\n0.304273 0.713108 0.001554 O\n0.301951 0.700208 0.503691 O\n0.329105 0.446858 0.771140 O\n0.326368 0.452179 0.273000 O\n0.330609 0.064763 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O\n0.631805 0.485051 0.053269 O\n0.633463 0.484668 0.554585 O\n0.648497 0.696385 0.620856 O\n0.655582 0.698259 0.120343 O\n0.674881 0.940917 0.162905 O\n0.671179 0.937798 0.660543 O\n0.677889 0.555734 0.228410 O\n0.671507 0.554679 0.729639 O\n0.697433 0.300706 0.497101 O\n0.698756 0.300474 0.997919 O\n0.802960 0.199566 0.247497 O\n0.802880 0.198885 0.747563 O\n0.827438 0.945441 0.479779 O\n0.822292 0.943653 0.978902 O\n0.823876 0.559839 0.412337 O\n0.827935 0.561418 0.911529 O\n0.850816 0.803294 0.371317 O\n0.845403 0.801912 0.870069 O\n0.860414 0.750844 0.011968 O\n0.861277 0.751565 0.512717 O\n0.867384 0.015073 0.303846 O\n0.868200 0.014879 0.804051 O\n0.861847 0.176409 0.391833 O\n0.860981 0.176138 0.892153 O\n0.898391 0.421053 0.313631 O\n0.898706 0.421509 0.812819 O\n0.926866 0.832300 0.204428 O\n0.925401 0.835046 0.703351 O\n0.925685 0.402202 0.160246 O\n0.928696 0.404056 0.660843 O\n0.919518 0.147966 0.051490 O\n0.916939 0.151426 0.552515 O\n0.950514 0.566365 0.568693 O\n0.949373 0.563240 0.066351 O\n",
"nsites": 160,
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"elements": [
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"chemical_system": "Li-Mn-O-P-V",
"density": 2.9662588199981146,
"density_atomic": 0.08616798486401617,
"volume": 1856.8381313837149,
"volume_molar": 6.988837872330065,
"formula_full": "Li24 Mn14 V2 P24 O96",
"formula_reduced": "Li12Mn7V(PO4)12",
"formula_anonymous": "AB7C12D12E48",
"energy": -1209.59093272,
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"energy_uncorrected": -1116.88693272,
"band_gap": 0.5092000000000001,
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"total_magnetization": 60.0000023,
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"updated_at": "2021-11-28T01:34:55.232000Z",
"spacegroup": 1
},
{
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}