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{
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"results": [
{
"id": "mp-768547",
"created_at": "2022-09-04T14:48:30.321515Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.971111 -0.163646 0.133624\n-0.182035 8.533298 0.001401\n3.684530 4.158706 6.063129\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.141193 0.732314 0.182981 Li\n0.132182 0.067714 0.604049 Li\n0.867818 0.932286 0.395951 Li\n0.858807 0.267686 0.817019 Li\n0.051252 0.354331 0.295002 Mn\n0.948748 0.645669 0.704998 Mn\n0.563555 0.847114 0.297290 V\n0.436445 0.152886 0.702710 V\n0.254819 0.030970 0.215788 P\n0.246072 0.454622 0.506888 P\n0.248619 0.748907 0.785931 P\n0.751381 0.251093 0.214069 P\n0.753928 0.545378 0.493111 P\n0.745181 0.969030 0.784212 P\n0.091390 0.839042 0.366220 O\n0.288127 0.117751 0.979700 O\n0.205215 0.159096 0.295155 O\n0.208862 0.495276 0.323174 O\n0.087524 0.445342 0.696973 O\n0.108066 0.791000 0.721820 O\n0.421269 0.988166 0.206489 O\n0.274680 0.256315 0.603089 O\n0.416099 0.612320 0.396108 O\n0.197707 0.541236 0.971313 O\n0.269665 0.887914 0.849779 O\n0.427613 0.804990 0.576468 O\n0.572387 0.195010 0.423532 O\n0.730335 0.112086 0.150221 O\n0.802293 0.458763 0.028687 O\n0.583901 0.387680 0.603892 O\n0.725320 0.743685 0.396911 O\n0.578731 0.011834 0.793511 O\n0.891934 0.209000 0.278180 O\n0.912476 0.554658 0.303027 O\n0.791138 0.504724 0.676826 O\n0.794785 0.840904 0.704845 O\n0.711873 0.882249 0.020300 O\n0.908610 0.160958 0.633780 O\n",
"nsites": 38,
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"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
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"volume": 459.61552078161134,
"volume_molar": 7.2838667411251805,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -294.14181405,
"energy_per_atom": -7.740574053947368,
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"energy_uncorrected": -270.91781405,
"band_gap": 1.0027999999999997,
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"is_magnetic": true,
"total_magnetization": 9.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.004000Z",
"spacegroup": 2
},
{
"id": "mp-1112957",
"created_at": "2022-09-04T14:48:29.799416Z",
"structure_string": "Cs2 Hg1 Sb1 F6\n1.0\n0.000000 4.969942 4.969942\n4.969942 0.000000 4.969942\n4.969942 4.969942 0.000000\nCs Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.790243 0.209757 0.209757 F\n0.209757 0.209757 0.790243 F\n0.209757 0.790243 0.790243 F\n0.209757 0.790243 0.209757 F\n0.790243 0.209757 0.790243 F\n0.790243 0.790243 0.209757 F\n",
"nsites": 10,
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"elements": [
"Cs",
"Hg",
"Sb",
"F"
],
"chemical_system": "Cs-F-Hg-Sb",
"density": 4.748930992806785,
"density_atomic": 0.040730153132663274,
"volume": 245.518350187114,
"volume_molar": 14.78546063989773,
"formula_full": "Cs2 Hg1 Sb1 F6",
"formula_reduced": "Cs2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy": -42.86831853,
"energy_per_atom": -4.286831853000001,
"energy_above_hull": null,
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"energy_uncorrected": -40.096318530000005,
"band_gap": 0.0,
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"total_magnetization": 0.020339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.034000Z",
"spacegroup": 225
},
{
"id": "mp-756585",
"created_at": "2022-09-04T14:48:30.788029Z",
"structure_string": "Sr6 W4 O18\n1.0\n5.422220 -4.958831 0.000000\n5.422220 4.958831 0.000000\n0.887177 0.000000 7.294065\nSr W O\n6 4 18\ndirect\n0.923372 0.250000 0.576628 Sr\n0.423372 0.076628 0.750000 Sr\n0.750000 0.423372 0.076628 Sr\n0.250000 0.576628 0.923372 Sr\n0.576628 0.923372 0.250000 Sr\n0.076628 0.750000 0.423372 Sr\n0.856540 0.856540 0.856540 W\n0.356540 0.356540 0.356540 W\n0.143460 0.143460 0.143460 W\n0.643460 0.643460 0.643460 W\n0.919584 0.084159 0.257206 O\n0.742794 0.080416 0.915841 O\n0.901271 0.598729 0.750000 O\n0.580416 0.242794 0.415841 O\n0.250000 0.098729 0.401271 O\n0.401271 0.250000 0.098729 O\n0.584159 0.419584 0.757206 O\n0.757206 0.584159 0.419584 O\n0.915841 0.742794 0.080416 O\n0.084159 0.257206 0.919584 O\n0.242794 0.415841 0.580416 O\n0.750000 0.901271 0.598729 O\n0.415841 0.580416 0.242794 O\n0.598729 0.750000 0.901271 O\n0.419584 0.757206 0.584159 O\n0.098729 0.401271 0.250000 O\n0.257206 0.919584 0.084159 O\n0.080416 0.915841 0.742794 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 6.557885800279595,
"density_atomic": 0.07138417825015363,
"volume": 392.2437812743154,
"volume_molar": 8.436240225244926,
"formula_full": "Sr6 W4 O18",
"formula_reduced": "Sr3W2O9",
"formula_anonymous": "A2B3C9",
"energy": -228.52452931,
"energy_per_atom": -8.1615903325,
"energy_above_hull": null,
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"energy_uncorrected": -198.40652931,
"band_gap": 3.1847000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.040000Z",
"spacegroup": 167
},
{
"id": "mp-1249333",
"created_at": "2022-09-04T14:48:29.001562Z",
"structure_string": "Mg10 Al8 Fe2 Si12 O48\n1.0\n7.080521 0.645228 -2.870675\n-0.242375 14.032935 -5.580031\n0.034628 0.150583 9.129192\nMg Al Fe Si O\n10 8 2 12 48\ndirect\n0.008811 0.981372 0.955824 Mg\n0.996854 0.292662 0.124459 Mg\n0.007592 0.795496 0.101169 Mg\n0.343054 0.145298 0.595808 Mg\n0.342055 0.620986 0.611832 Mg\n0.606741 0.515281 0.057966 Mg\n0.729865 0.428120 0.514185 Mg\n0.775364 0.925027 0.529205 Mg\n0.719868 0.123005 0.466696 Mg\n0.690062 0.620153 0.456597 Mg\n0.111087 0.070124 0.709922 Al\n0.094684 0.567802 0.726055 Al\n0.425343 0.420328 0.216400 Al\n0.452780 0.927483 0.207892 Al\n0.604711 0.347577 0.730586 Al\n0.603606 0.841762 0.699501 Al\n0.772467 0.174803 0.216916 Al\n0.894106 0.673493 0.222982 Al\n0.985342 0.463076 0.958849 Fe\n0.615823 0.988286 0.994943 Fe\n0.957940 0.276631 0.640085 Si\n0.972224 0.768385 0.624346 Si\n0.294469 0.397637 0.491610 Si\n0.313943 0.912506 0.474490 Si\n0.328365 0.114329 0.109826 Si\n0.282215 0.605360 0.128192 Si\n0.700685 0.082442 0.788178 Si\n0.703835 0.578630 0.800598 Si\n0.553890 0.283776 0.981117 Si\n0.564717 0.772100 0.979012 Si\n0.903922 0.472475 0.315923 Si\n0.915671 0.977092 0.290344 Si\n0.110016 0.184530 0.666679 O\n0.115491 0.678402 0.674667 O\n0.037406 0.379050 0.749818 O\n0.021630 0.874259 0.744986 O\n0.082239 0.382324 0.357465 O\n0.109460 0.894243 0.324401 O\n0.286484 0.019271 0.597771 O\n0.279784 0.502643 0.626378 O\n0.175531 0.193962 0.163202 O\n0.115332 0.682535 0.184645 O\n0.311672 0.072729 0.911523 O\n0.277655 0.575346 0.935223 O\n0.376613 0.827861 0.558003 O\n0.386401 0.311959 0.575128 O\n0.559585 0.372208 0.916633 O\n0.576847 0.843944 0.883197 O\n0.439962 0.400566 0.397844 O\n0.476627 0.907583 0.391945 O\n0.600029 0.080715 0.583152 O\n0.590663 0.574653 0.589224 O\n0.287334 0.016513 0.140860 O\n0.247851 0.506210 0.154641 O\n0.383499 0.312432 0.056839 O\n0.396845 0.816662 0.057158 O\n0.538331 0.186883 0.822262 O\n0.526712 0.667501 0.839545 O\n0.681010 0.455393 0.740951 O\n0.670968 0.957723 0.735276 O\n0.551893 0.142121 0.224266 O\n0.498751 0.628612 0.237979 O\n0.660121 0.455679 0.267290 O\n0.678678 0.959178 0.237097 O\n0.780496 0.256546 0.687878 O\n0.762625 0.750297 0.627301 O\n0.926932 0.008396 0.504979 O\n0.914047 0.510474 0.523685 O\n0.900977 0.422648 0.112479 O\n0.910034 0.926276 0.080706 O\n0.932045 0.079174 0.811814 O\n0.914971 0.602234 0.824484 O\n0.752982 0.266218 0.124709 O\n0.772341 0.762967 0.115101 O\n0.753758 0.087687 0.996229 O\n0.775654 0.579285 0.012193 O\n0.923353 0.090727 0.314485 O\n0.896525 0.586281 0.322058 O\n0.842738 0.273854 0.442852 O\n0.917009 0.769753 0.431488 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Si",
"density": 3.038087973041759,
"density_atomic": 0.0873521507512709,
"volume": 915.8332028686319,
"volume_molar": 6.8940955754456725,
"formula_full": "Mg10 Al8 Fe2 Si12 O48",
"formula_reduced": "Mg5Al4Fe(SiO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -605.3717619399999,
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"energy_above_hull": null,
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"energy_uncorrected": -567.88376194,
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"updated_at": "2021-11-28T01:39:53.094000Z",
"spacegroup": 1
},
{
"id": "mp-1093950",
"created_at": "2022-09-04T14:48:29.165825Z",
"structure_string": "Y2 Co1 Ir1\n1.0\n-4.828884 5.973797 8.422753\n4.828884 -5.973797 8.422753\n4.828884 5.973797 -8.422753\nY Co Ir\n2 1 1\ndirect\n0.000000 0.243012 0.243012 Y\n0.000000 0.756988 0.756988 Y\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Co",
"Ir"
],
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"density": 0.7329199157306338,
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"volume": 971.8769669673679,
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"formula_full": "Y2 Co1 Ir1",
"formula_reduced": "Y2CoIr",
"formula_anonymous": "ABC2",
"energy": -19.55715343,
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{
"id": "mp-1196378",
"created_at": "2022-09-04T14:48:31.333928Z",
"structure_string": "V2 H24 S2 O22\n1.0\n6.225538 0.000000 0.000000\n-0.782605 7.520577 0.000000\n-2.019147 -0.487686 10.038561\nV H S O\n2 24 2 22\ndirect\n0.929729 0.731421 0.718020 V\n0.070271 0.268579 0.281980 V\n0.011584 0.047490 0.849755 H\n0.988416 0.952510 0.150245 H\n0.741350 0.005638 0.808790 H\n0.258650 0.994362 0.191210 H\n0.294420 0.744320 0.912638 H\n0.705580 0.255680 0.087362 H\n0.344296 0.874921 0.795483 H\n0.655704 0.125079 0.204517 H\n0.517849 0.557270 0.689132 H\n0.482151 0.442730 0.310868 H\n0.500131 0.710860 0.577999 H\n0.499869 0.289140 0.422001 H\n0.824962 0.691020 0.970502 H\n0.175038 0.308980 0.029498 H\n0.806912 0.493254 0.909021 H\n0.193088 0.506746 0.090979 H\n0.867958 0.382518 0.619216 H\n0.132042 0.617482 0.380784 H\n0.125429 0.430545 0.697032 H\n0.874571 0.569455 0.302968 H\n0.604697 0.143944 0.610464 H\n0.395303 0.856056 0.389536 H\n0.770391 0.124660 0.508894 H\n0.229609 0.875340 0.491106 H\n0.563498 0.766984 0.170177 S\n0.436502 0.233016 0.829823 S\n0.966004 0.833651 0.583266 O\n0.033996 0.166349 0.416734 O\n0.883899 0.952822 0.827507 O\n0.116101 0.047178 0.172493 O\n0.255280 0.764846 0.814887 O\n0.744720 0.235154 0.185113 O\n0.598040 0.660741 0.654351 O\n0.401960 0.339259 0.345649 O\n0.873214 0.617152 0.902684 O\n0.126786 0.382848 0.097316 O\n0.976879 0.475490 0.673253 O\n0.023121 0.524510 0.326747 O\n0.676401 0.204489 0.542862 O\n0.323599 0.795511 0.457138 O\n0.623721 0.629154 0.268122 O\n0.376279 0.370846 0.731878 O\n0.359597 0.699618 0.072299 O\n0.640403 0.300382 0.927701 O\n0.747319 0.818058 0.101223 O\n0.252681 0.181942 0.898777 O\n0.516515 0.929906 0.245136 O\n0.483485 0.070094 0.754864 O\n",
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"formula_full": "V2 H24 S2 O22",
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"updated_at": "2021-11-28T01:39:53.117000Z",
"spacegroup": 2
},
{
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}