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{
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"structure_string": "C216 Cl24\n1.0\n11.109874 0.010067 3.179309\n3.957114 13.521420 4.767551\n0.035594 -0.032701 20.706148\nC Cl\n216 24\ndirect\n0.582169 0.824246 0.217178 C\n0.417831 0.175754 0.782822 C\n0.607276 0.733894 0.270565 C\n0.392724 0.266106 0.729435 C\n0.552157 0.733986 0.341990 C\n0.447843 0.266014 0.658010 C\n0.495576 0.826294 0.358936 C\n0.504424 0.173706 0.641064 C\n0.472325 0.916254 0.306121 C\n0.527675 0.083746 0.693879 C\n0.503431 0.914829 0.235386 C\n0.496569 0.085171 0.764614 C\n0.421818 0.987375 0.190203 C\n0.578182 0.012625 0.809797 C\n0.418047 0.970866 0.126308 C\n0.581953 0.029134 0.873692 C\n0.516017 0.891984 0.102017 C\n0.483983 0.108016 0.897983 C\n0.599271 0.820119 0.146478 C\n0.400729 0.179881 0.853522 C\n0.664658 0.728561 0.129358 C\n0.335342 0.271439 0.870642 C\n0.691542 0.639122 0.182125 C\n0.308458 0.360878 0.817875 C\n0.651259 0.640000 0.252977 C\n0.348741 0.360000 0.747023 C\n0.613619 0.555957 0.300260 C\n0.386381 0.444043 0.699740 C\n0.532490 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C\n0.817534 0.896022 0.250295 C\n0.182466 0.103978 0.749705 C\n0.878054 0.844108 0.198238 C\n0.121946 0.155892 0.801762 C\n0.910409 0.737453 0.219843 C\n0.089591 0.262547 0.780157 C\n0.982439 0.684384 0.167629 C\n0.017561 0.315616 0.832371 C\n0.025728 0.580146 0.190154 C\n0.974272 0.419854 0.809846 C\n0.137575 0.524169 0.153015 C\n0.862425 0.475831 0.846985 C\n0.200401 0.571827 0.093307 C\n0.799599 0.428173 0.906693 C\n0.020973 0.531015 0.262136 C\n0.979027 0.468985 0.737864 C\n0.970680 0.583998 0.313925 C\n0.029320 0.416002 0.686075 C\n0.903188 0.687043 0.293081 C\n0.096812 0.312957 0.706920 C\n0.861410 0.742970 0.344826 C\n0.138590 0.257030 0.655174 C\n0.341914 0.006754 0.465997 Cl\n0.658086 0.993246 0.534003 Cl\n0.821385 0.546590 0.022523 Cl\n0.178615 0.453410 0.977477 Cl\n0.183081 0.597756 0.605914 Cl\n0.816919 0.402244 0.394086 Cl\n0.234789 0.790976 0.587793 Cl\n0.765211 0.209024 0.412207 Cl\n0.124597 0.194873 0.357377 Cl\n0.875403 0.805127 0.642623 Cl\n0.045754 0.269220 0.217540 Cl\n0.954246 0.730780 0.782460 Cl\n0.036613 0.221867 0.056168 Cl\n0.963387 0.778133 0.943832 Cl\n0.364251 0.899588 0.893379 Cl\n0.635749 0.100412 0.106621 Cl\n0.603394 0.731568 0.906357 Cl\n0.396606 0.268432 0.093643 Cl\n0.726938 0.329878 0.136392 Cl\n0.273062 0.670122 0.863608 Cl\n0.603750 0.235545 0.278757 Cl\n0.396250 0.764455 0.721243 Cl\n0.389801 0.260787 0.445635 Cl\n0.610199 0.739213 0.554365 Cl\n",
"nsites": 240,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.839818023957307,
"density_atomic": 0.07718353984927019,
"volume": 3109.471274169208,
"volume_molar": 7.802364042593135,
"formula_full": "C216 Cl24",
"formula_reduced": "C9Cl",
"formula_anonymous": "AB9",
"energy": -2000.87521239,
"energy_per_atom": -8.336980051625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1986.13921239,
"band_gap": 1.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.900000Z",
"spacegroup": 2
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 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Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
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"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
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"updated_at": "2021-11-28T01:35:37.370000Z",
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},
{
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"elements": [
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],
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"formula_reduced": "Sb2PH3(CF5)4",
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"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
"id": "mp-3974",
"created_at": "2022-09-04T14:41:56.497136Z",
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"elements": [
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"density": 4.720123230830723,
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"updated_at": "2021-11-28T01:35:30.116000Z",
"spacegroup": 19
},
{
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"elements": [
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"total_magnetization": 2.46e-05,
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"updated_at": "2021-11-28T01:39:14.075000Z",
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},
{
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"updated_at": "2021-11-28T01:37:39.977000Z",
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},
{
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{
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}