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{
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"structure_string": "Hg1 Mo6 S12\n1.0\n17.083984 0.000000 0.000000\n-7.539733 -15.774280 0.000000\n-8.355106 0.276460 -18.608778\nHg Mo S\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.241898 0.385936 0.026509 Mo\n0.758102 0.614064 0.973491 Mo\n0.789896 0.158458 0.761570 Mo\n0.210104 0.841542 0.238430 Mo\n0.978233 0.140796 0.217740 Mo\n0.021767 0.859204 0.782260 Mo\n0.060352 0.087910 0.322226 S\n0.939648 0.912090 0.677774 S\n0.262823 0.345769 0.934152 S\n0.737177 0.654231 0.065848 S\n0.657154 0.032328 0.732915 S\n0.342846 0.967672 0.267085 S\n0.238859 0.255506 0.012096 S\n0.761141 0.744494 0.987904 S\n0.785260 0.023751 0.763071 S\n0.214740 0.976249 0.236929 S\n0.991315 0.012340 0.229998 S\n0.008685 0.987660 0.770002 S\n",
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{
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},
{
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0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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0.126228 H\n0.067170 0.385598 0.626228 H\n0.932830 0.885598 0.873772 H\n0.567170 0.114402 0.373772 H\n0.357323 0.667650 0.176754 H\n0.142677 0.332350 0.676754 H\n0.857323 0.832350 0.823246 H\n0.642677 0.167650 0.323246 H\n0.643166 0.614871 0.266023 H\n0.856834 0.385129 0.766023 H\n0.143166 0.885129 0.733977 H\n0.356834 0.114871 0.233977 H\n0.608538 0.576578 0.183850 H\n0.891462 0.423422 0.683850 H\n0.108538 0.923422 0.816150 H\n0.391462 0.076578 0.316150 H\n0.567732 0.536155 0.262871 H\n0.932268 0.463845 0.762871 H\n0.067732 0.963845 0.737129 H\n0.432268 0.036155 0.237129 H\n0.316521 0.527858 0.330650 H\n0.183479 0.472142 0.830650 H\n0.816521 0.972142 0.669350 H\n0.683479 0.027858 0.169350 H\n0.365993 0.456249 0.386783 H\n0.134007 0.543751 0.886783 H\n0.865993 0.043751 0.613217 H\n0.634007 0.956249 0.113217 H\n0.418228 0.488957 0.309315 H\n0.081772 0.511043 0.809315 H\n0.918228 0.011043 0.690685 H\n0.581772 0.988957 0.190685 H\n0.378827 0.662283 0.515370 H\n0.121173 0.337717 0.015370 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H\n0.761061 0.301071 0.596230 H\n0.238939 0.801071 0.903770 H\n0.261061 0.198929 0.403770 H\n0.763033 0.802478 0.100693 H\n0.736967 0.197522 0.600693 H\n0.263033 0.697522 0.899307 H\n0.236967 0.302478 0.399307 H\n0.977687 0.695071 0.997757 H\n0.522313 0.304929 0.497757 H\n0.477687 0.804929 0.002243 H\n0.022313 0.195071 0.502243 H\n0.900048 0.771737 0.984081 H\n0.599952 0.228263 0.484081 H\n0.400048 0.728263 0.015919 H\n0.099952 0.271737 0.515919 H\n0.869472 0.669863 0.985796 H\n0.630528 0.330137 0.485796 H\n0.369472 0.830137 0.014204 H\n0.130528 0.169863 0.514204 H\n0.901105 0.611009 0.200680 H\n0.598895 0.388991 0.700680 H\n0.401105 0.888991 0.799320 H\n0.098895 0.111009 0.299320 H\n0.979711 0.595903 0.134633 H\n0.520289 0.404097 0.634633 H\n0.479711 0.904097 0.865367 H\n0.020289 0.095903 0.365367 H\n0.872621 0.570555 0.117651 H\n0.627379 0.429445 0.617651 H\n0.372621 0.929445 0.882349 H\n0.127379 0.070555 0.382349 H\n0.522745 0.784809 0.492917 C\n0.977255 0.215191 0.992917 C\n0.022745 0.715191 0.507083 C\n0.477255 0.284809 0.007083 C\n0.657884 0.747334 0.381394 C\n0.842116 0.252666 0.881394 C\n0.157884 0.752666 0.618606 C\n0.342116 0.247334 0.118606 C\n0.535123 0.886612 0.360334 C\n0.964877 0.113388 0.860334 C\n0.035123 0.613388 0.639666 C\n0.464877 0.386612 0.139666 C\n0.538546 0.762076 0.189441 C\n0.961454 0.237924 0.689441 C\n0.038546 0.737924 0.810559 C\n0.461454 0.262076 0.310559 C\n0.410299 0.625541 0.180097 C\n0.089701 0.374459 0.680097 C\n0.910299 0.874459 0.819903 C\n0.589701 0.125541 0.319903 C\n0.588090 0.591991 0.237482 C\n0.911910 0.408009 0.737482 C\n0.088090 0.908009 0.762518 C\n0.411910 0.091991 0.262518 C\n0.377243 0.508455 0.352432 C\n0.122757 0.491545 0.852432 C\n0.877243 0.991545 0.647568 C\n0.622757 0.008455 0.147568 C\n0.352459 0.616650 0.480221 C\n0.147541 0.383350 0.980221 C\n0.852459 0.883350 0.519779 C\n0.647541 0.116650 0.019779 C\n0.528317 0.546951 0.445705 C\n0.971683 0.453049 0.945705 C\n0.028317 0.953049 0.554295 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C\n0.914067 0.614116 0.144194 C\n0.585933 0.385884 0.644194 C\n0.414067 0.885884 0.855806 C\n0.085933 0.114116 0.355806 C\n0.166456 0.667879 0.307659 I\n0.333544 0.332121 0.807659 I\n0.666456 0.832121 0.692341 I\n0.833544 0.167879 0.192341 I\n0.271300 0.854969 0.193955 I\n0.228700 0.145031 0.693955 I\n0.771300 0.645031 0.806045 I\n0.728700 0.354969 0.306045 I\n0.274259 0.887798 0.435434 I\n0.225741 0.112202 0.935434 I\n0.774259 0.612202 0.564566 I\n0.725741 0.387798 0.064566 I\n0.170358 0.635343 0.064795 I\n0.329642 0.364657 0.564795 I\n0.670358 0.864657 0.935205 I\n0.829642 0.135343 0.435205 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Cd-H-I-P-Si",
"density": 1.6239838971577456,
"density_atomic": 0.06818427953308358,
"volume": 5045.151204290255,
"volume_molar": 8.832154275499835,
"formula_full": "Cd8 Si24 P8 H216 C72 I16",
"formula_reduced": "CdSi3PH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1695.48390826,
"energy_per_atom": -4.928732291453488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1689.41990826,
"band_gap": 3.275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0204598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.043000Z",
"spacegroup": 19
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
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"elements": [
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"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 3.8362,
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"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
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"nsites": 123,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Li",
"N"
],
"chemical_system": "Ba-Li-N-Na",
"density": 2.2010758398959753,
"density_atomic": 0.024167127234871272,
"volume": 5089.558175641192,
"volume_molar": 24.91872824383745,
"formula_full": "Ba38 Na58 Li26 N1",
"formula_reduced": "Ba38Na58Li26N",
"formula_anonymous": "AB26C38D58",
"energy": -210.01245506,
"energy_per_atom": -1.7074183338211382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.65145506,
"band_gap": 0.0236999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0464199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.016000Z",
"spacegroup": 216
}
]
}