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{
"id": "mp-1188151",
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"structure_string": "Sm3 Ga6 Co9\n1.0\n0.000000 0.000000 -3.850132\n-4.532595 -7.850684 0.000000\n-4.519948 7.843383 0.000000\nSm Ga Co\n3 6 9\ndirect\n0.000000 0.999991 0.000000 Sm\n0.500000 0.333568 0.667140 Sm\n0.500000 0.666428 0.332860 Sm\n0.500000 0.314681 0.000000 Ga\n0.500000 0.685601 0.685559 Ga\n0.500000 0.000042 0.314441 Ga\n0.500000 0.685309 0.000000 Ga\n0.500000 0.314386 0.314442 Ga\n0.500000 0.999944 0.685558 Ga\n0.000000 0.499995 0.000000 Co\n0.000000 0.499992 0.500000 Co\n0.000000 0.999992 0.500000 Co\n0.000000 0.183339 0.366690 Co\n0.000000 0.183285 0.816487 Co\n0.000000 0.633194 0.816488 Co\n0.000000 0.816649 0.633310 Co\n0.000000 0.366798 0.183513 Co\n0.000000 0.816706 0.183512 Co\n",
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"formula_full": "Sm3 Ga6 Co9",
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{
"id": "mp-1199892",
"created_at": "2022-09-04T14:42:39.849083Z",
"structure_string": "Rb4 Ge4 B12 O28\n1.0\n7.048447 0.000000 0.000000\n0.000000 9.495971 0.000000\n0.000000 0.000000 9.613718\nRb Ge B O\n4 4 12 28\ndirect\n0.754130 0.514637 0.174358 Rb\n0.254130 0.485363 0.825642 Rb\n0.254130 0.985363 0.674358 Rb\n0.754130 0.014637 0.325642 Rb\n0.270664 0.756976 0.100142 Ge\n0.770664 0.243024 0.899858 Ge\n0.770664 0.743024 0.600142 Ge\n0.270664 0.256976 0.399858 Ge\n0.305178 0.525237 0.276935 B\n0.805178 0.474763 0.723065 B\n0.805178 0.974763 0.776935 B\n0.305178 0.025237 0.223065 B\n0.896699 0.822836 0.981266 B\n0.396699 0.177164 0.018734 B\n0.396699 0.677164 0.481266 B\n0.896699 0.322836 0.518734 B\n0.565790 0.848930 0.925516 B\n0.065790 0.151070 0.074484 B\n0.065790 0.651070 0.425516 B\n0.565790 0.348930 0.574484 B\n0.609033 0.937823 0.818988 O\n0.109033 0.062177 0.181012 O\n0.109033 0.562177 0.318988 O\n0.609033 0.437823 0.681012 O\n0.705165 0.796260 0.014109 O\n0.205165 0.203740 0.985891 O\n0.205165 0.703740 0.514109 O\n0.705165 0.296260 0.485891 O\n0.445363 0.584526 0.379389 O\n0.945363 0.415474 0.620611 O\n0.945363 0.915474 0.879389 O\n0.445363 0.084526 0.120611 O\n0.022249 0.748941 0.063895 O\n0.522249 0.251059 0.936105 O\n0.522249 0.751059 0.563895 O\n0.022249 0.248941 0.436105 O\n0.378394 0.807576 0.939142 O\n0.878394 0.192424 0.060858 O\n0.878394 0.692424 0.439142 O\n0.378394 0.307576 0.560858 O\n0.344345 0.583846 0.136141 O\n0.844345 0.416154 0.863859 O\n0.844345 0.916154 0.636141 O\n0.344345 0.083846 0.363859 O\n0.328770 0.872193 0.235835 O\n0.828770 0.127807 0.764165 O\n0.828770 0.627807 0.735835 O\n0.328770 0.372193 0.264165 O\n",
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],
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"volume": 643.4639148426313,
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"formula_full": "Rb4 Ge4 B12 O28",
"formula_reduced": "RbGeB3O7",
"formula_anonymous": "ABC3D7",
"energy": -367.94115403,
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"spacegroup": 33
},
{
"id": "mp-30062",
"created_at": "2022-09-04T14:42:44.653170Z",
"structure_string": "Cs2 Pt1 Br6\n1.0\n0.000000 5.524466 5.524466\n5.524466 0.000000 5.524466\n5.524466 5.524466 0.000000\nCs Pt Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pt\n0.772551 0.772551 0.227449 Br\n0.772551 0.227449 0.772551 Br\n0.227449 0.772551 0.227449 Br\n0.227449 0.227449 0.772551 Br\n0.227449 0.772551 0.772551 Br\n0.772551 0.227449 0.227449 Br\n",
"nsites": 9,
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"elements": [
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"density": 4.630451648677471,
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"volume": 337.21036160011687,
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"formula_full": "Cs2 Pt1 Br6",
"formula_reduced": "Cs2PtBr6",
"formula_anonymous": "AB2C6",
"energy": -30.39548531,
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"total_magnetization": 2e-05,
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"updated_at": "2021-11-28T01:35:54.383000Z",
"spacegroup": 225
},
{
"id": "mp-28186",
"created_at": "2022-09-04T14:42:44.668118Z",
"structure_string": "Na4 Mn2 O8\n1.0\n5.886209 0.000292 0.003662\n-2.942852 5.096557 -0.007453\n0.004288 -0.007595 6.768481\nNa Mn O\n4 2 8\ndirect\n0.666755 0.334696 0.607783 Na\n0.333267 0.667961 0.107793 Na\n0.999863 0.999309 0.489292 Na\n0.000165 0.999464 0.989314 Na\n0.666477 0.332306 0.170561 Mn\n0.333552 0.665943 0.670434 Mn\n0.822952 0.642209 0.253222 O\n0.177046 0.819364 0.753231 O\n0.642419 0.817362 0.753815 O\n0.357507 0.174876 0.253862 O\n0.818803 0.177306 0.255614 O\n0.181227 0.358531 0.755572 O\n0.333994 0.672354 0.429736 O\n0.665974 0.338321 0.929777 O\n",
"nsites": 14,
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],
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"density": 2.697268783822543,
"density_atomic": 0.06894654789870157,
"volume": 203.05585162246615,
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"formula_full": "Na4 Mn2 O8",
"formula_reduced": "Na2MnO4",
"formula_anonymous": "AB2C4",
"energy": -85.10125061,
"energy_per_atom": -6.0786607578571425,
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"updated_at": "2021-11-28T01:36:11.702000Z",
"spacegroup": 186
},
{
"id": "mp-556737",
"created_at": "2022-09-04T14:42:39.445317Z",
"structure_string": "Pr12 Ti4 S14 O12\n1.0\n3.932725 0.000000 0.000000\n0.000000 12.140152 0.000000\n0.000000 2.242754 16.529855\nPr Ti S O\n12 4 14 12\ndirect\n0.750000 0.406347 0.119206 Pr\n0.250000 0.935823 0.891570 Pr\n0.250000 0.593653 0.880794 Pr\n0.250000 0.281146 0.876524 Pr\n0.750000 0.023995 0.375850 Pr\n0.250000 0.525945 0.290921 Pr\n0.250000 0.322068 0.527195 Pr\n0.750000 0.718854 0.123476 Pr\n0.750000 0.677932 0.472805 Pr\n0.750000 0.064177 0.108430 Pr\n0.750000 0.474055 0.709079 Pr\n0.250000 0.976005 0.624150 Pr\n0.250000 0.221865 0.235538 Ti\n0.750000 0.203332 0.687283 Ti\n0.250000 0.796668 0.312717 Ti\n0.750000 0.778135 0.764462 Ti\n0.250000 0.202736 0.374273 S\n0.750000 0.447514 0.420068 S\n0.750000 0.115842 0.537085 S\n0.250000 0.003115 0.244810 S\n0.250000 0.552486 0.579932 S\n0.750000 0.098870 0.932467 S\n0.250000 0.578706 0.058737 S\n0.250000 0.901130 0.067533 S\n0.750000 0.766371 0.929020 S\n0.750000 0.797264 0.625727 S\n0.750000 0.996885 0.755190 S\n0.250000 0.884158 0.462915 S\n0.750000 0.421294 0.941263 S\n0.250000 0.233629 0.070980 S\n0.250000 0.180590 0.671254 O\n0.750000 0.628135 0.789172 O\n0.250000 0.794278 0.782868 O\n0.250000 0.451720 0.786131 O\n0.750000 0.332881 0.614291 O\n0.750000 0.548280 0.213869 O\n0.250000 0.667119 0.385709 O\n0.750000 0.272932 0.777047 O\n0.250000 0.727068 0.222953 O\n0.250000 0.371865 0.210828 O\n0.750000 0.819410 0.328746 O\n0.750000 0.205722 0.217132 O\n",
"nsites": 42,
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"elements": [
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"Ti",
"S",
"O"
],
"chemical_system": "O-Pr-S-Ti",
"density": 5.309147617717949,
"density_atomic": 0.053218489418570075,
"volume": 789.1994015400314,
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"formula_full": "Pr12 Ti4 S14 O12",
"formula_reduced": "Pr6Ti2S7O6",
"formula_anonymous": "A2B6C6D7",
"energy": -330.21316353,
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},
{
"id": "mp-554523",
"created_at": "2022-09-04T14:42:48.378192Z",
"structure_string": "Te4 Br4 O12 F20\n1.0\n6.403196 0.000000 0.000000\n0.000000 5.430416 0.000000\n0.000000 0.105889 20.171886\nTe Br O F\n4 4 12 20\ndirect\n0.718279 0.247626 0.090692 Te\n0.218279 0.752374 0.409308 Te\n0.781721 0.247626 0.590692 Te\n0.281721 0.752374 0.909308 Te\n0.170216 0.753851 0.741118 Br\n0.329784 0.753851 0.241118 Br\n0.829784 0.246149 0.258882 Br\n0.670216 0.246149 0.758882 Br\n0.180914 0.604682 0.189761 O\n0.686609 0.382930 0.177952 O\n0.726847 0.952750 0.758096 O\n0.319086 0.604682 0.689761 O\n0.819086 0.395318 0.810239 O\n0.680914 0.395318 0.310239 O\n0.226847 0.047250 0.741904 O\n0.773153 0.952750 0.258096 O\n0.186609 0.617070 0.322048 O\n0.273153 0.047250 0.241904 O\n0.813391 0.382930 0.677952 O\n0.313391 0.617070 0.822048 O\n0.757072 0.114872 0.505964 F\n0.523509 0.104975 0.613649 F\n0.082889 0.047034 0.383640 F\n0.854713 0.530795 0.059896 F\n0.645287 0.530795 0.559896 F\n0.582889 0.952966 0.116360 F\n0.917111 0.952966 0.616360 F\n0.023509 0.895025 0.886351 F\n0.742928 0.114872 0.005964 F\n0.145287 0.469205 0.940104 F\n0.476491 0.895025 0.386351 F\n0.242928 0.885128 0.494036 F\n0.540669 0.616360 0.932367 F\n0.976491 0.104975 0.113649 F\n0.459331 0.383640 0.067633 F\n0.417111 0.047034 0.883640 F\n0.354713 0.469205 0.440104 F\n0.040669 0.383640 0.567633 F\n0.959331 0.616360 0.432367 F\n0.257072 0.885128 0.994036 F\n",
"nsites": 40,
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"volume": 701.4171832783072,
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"formula_full": "Te4 Br4 O12 F20",
"formula_reduced": "TeBrO3F5",
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"energy": -179.23580445000002,
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"spacegroup": 14
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{
"id": "mp-10041",
"created_at": "2022-09-04T14:42:48.388946Z",
"structure_string": "Tb3 Al1 C1\n1.0\n5.374107 0.000000 0.000000\n0.000000 5.374107 0.000000\n0.000000 0.000000 5.374107\nTb Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"density": 5.518039521550573,
"density_atomic": 0.03221447640732707,
"volume": 155.20972424877803,
"volume_molar": 18.69389613493853,
"formula_full": "Tb3 Al1 C1",
"formula_reduced": "Tb3AlC",
"formula_anonymous": "ABC3",
"energy": -19.72877756,
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"updated_at": "2021-11-28T01:35:56.874000Z",
"spacegroup": 221
},
{
"id": "mp-1106156",
"created_at": "2022-09-04T14:42:48.391956Z",
"structure_string": "Cs4 Hg6 Se8\n1.0\n-3.346467 6.211916 7.561200\n3.346467 -6.211916 7.561200\n3.346467 6.211916 -7.561200\nCs Hg Se\n4 6 8\ndirect\n0.619817 0.232430 0.852247 Cs\n0.380183 0.767570 0.147753 Cs\n0.119817 0.267570 0.387387 Cs\n0.880183 0.732430 0.612613 Cs\n0.750000 0.750000 0.000000 Hg\n0.250000 0.250000 0.000000 Hg\n0.083354 0.750000 0.333354 Hg\n0.416646 0.750000 0.666646 Hg\n0.916646 0.250000 0.666646 Hg\n0.583354 0.250000 0.333354 Hg\n0.990753 0.638404 0.913501 Se\n0.724903 0.077252 0.086499 Se\n0.775097 0.861596 0.352349 Se\n0.509247 0.422748 0.647651 Se\n0.009247 0.361596 0.086499 Se\n0.275097 0.922748 0.913501 Se\n0.224903 0.138404 0.647651 Se\n0.490753 0.577252 0.352349 Se\n",
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"volume": 628.728052544469,
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"formula_full": "Cs4 Hg6 Se8",
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"energy": -47.95531801,
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{
"id": "mp-10963",
"created_at": "2022-09-04T14:42:48.397188Z",
"structure_string": "Ag4 Sn2 Hg2 Se8\n1.0\n7.171528 0.000000 0.000000\n0.000000 7.574920 0.000000\n0.000000 0.000000 8.624670\nAg Sn Hg Se\n4 2 2 8\ndirect\n0.491689 0.825600 0.747180 Ag\n0.991689 0.174400 0.247180 Ag\n0.991689 0.174400 0.752820 Ag\n0.491689 0.825600 0.252820 Ag\n0.478853 0.332482 0.500000 Sn\n0.978853 0.667518 0.000000 Sn\n0.976489 0.650300 0.500000 Hg\n0.476489 0.349700 0.000000 Hg\n0.359523 0.654809 0.500000 Se\n0.859523 0.345191 0.000000 Se\n0.841795 0.318536 0.500000 Se\n0.341795 0.681464 0.000000 Se\n0.862482 0.839004 0.756576 Se\n0.862482 0.839004 0.243424 Se\n0.362482 0.160996 0.256576 Se\n0.362482 0.160996 0.743424 Se\n",
"nsites": 16,
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"volume": 468.5244244828903,
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"formula_full": "Ag4 Sn2 Hg2 Se8",
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"formula_anonymous": "ABC2D4",
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{
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{
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{
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}