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{
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{
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{
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"structure_string": "Sn4 S64 Cl16 O8\n1.0\n14.219970 0.000000 0.000000\n0.000000 8.906862 0.000000\n0.000000 8.249405 22.503595\nSn S Cl O\n4 64 16 8\ndirect\n0.631730 0.982825 0.702935 Sn\n0.131730 0.017175 0.797065 Sn\n0.368270 0.017175 0.297065 Sn\n0.868270 0.982825 0.202935 Sn\n0.296993 0.382957 0.045885 S\n0.548036 0.271647 0.483144 S\n0.969804 0.547452 0.771060 S\n0.300535 0.627192 0.630961 S\n0.452949 0.866615 0.819778 S\n0.530196 0.547452 0.271060 S\n0.470543 0.983821 0.888017 S\n0.417985 0.610446 0.870428 S\n0.353039 0.813013 0.560830 S\n0.199465 0.627192 0.130961 S\n0.853039 0.186987 0.939170 S\n0.970543 0.016179 0.611983 S\n0.414652 0.238083 0.452372 S\n0.890790 0.983611 0.402624 S\n0.082015 0.610446 0.370428 S\n0.540016 0.493947 0.875776 S\n0.703007 0.617043 0.954115 S\n0.630462 0.380194 0.290795 S\n0.699465 0.372808 0.369039 S\n0.029457 0.983821 0.388017 S\n0.102663 0.552455 0.540730 S\n0.602238 0.589462 0.695566 S\n0.354561 0.205421 0.020162 S\n0.109210 0.016389 0.597376 S\n0.914652 0.761917 0.047628 S\n0.130462 0.619806 0.209205 S\n0.451964 0.728353 0.516856 S\n0.951964 0.271647 0.983144 S\n0.085348 0.238083 0.952372 S\n0.131473 0.440733 0.891589 S\n0.047051 0.866615 0.319778 S\n0.645439 0.794579 0.979838 S\n0.631473 0.559267 0.608411 S\n0.585348 0.761917 0.547628 S\n0.854561 0.794579 0.479838 S\n0.868527 0.559267 0.108411 S\n0.397762 0.410538 0.304434 S\n0.459984 0.506053 0.124224 S\n0.146961 0.813013 0.060830 S\n0.040016 0.506053 0.624224 S\n0.397337 0.552455 0.040730 S\n0.646961 0.186987 0.439170 S\n0.582015 0.389554 0.129572 S\n0.897337 0.447545 0.459270 S\n0.102238 0.410538 0.804434 S\n0.952949 0.133385 0.680222 S\n0.897762 0.589462 0.195566 S\n0.800535 0.372808 0.869039 S\n0.602663 0.447545 0.959270 S\n0.609210 0.983611 0.902624 S\n0.390790 0.016389 0.097376 S\n0.369538 0.619806 0.709205 S\n0.203007 0.382957 0.545885 S\n0.869538 0.380194 0.790795 S\n0.917985 0.389554 0.629572 S\n0.959984 0.493947 0.375776 S\n0.048036 0.728353 0.016856 S\n0.529457 0.016179 0.111983 S\n0.145439 0.205421 0.520162 S\n0.547051 0.133385 0.180222 S\n0.796993 0.617043 0.454115 S\n0.368527 0.440733 0.391589 S\n0.469804 0.452548 0.728940 S\n0.030196 0.452548 0.228940 S\n0.747093 0.798320 0.757875 Cl\n0.247093 0.201680 0.742125 Cl\n0.279670 0.924760 0.387611 Cl\n0.170964 0.802252 0.761199 Cl\n0.829036 0.197748 0.238801 Cl\n0.670964 0.197748 0.738801 Cl\n0.252907 0.201680 0.242125 Cl\n0.981239 0.919222 0.833696 Cl\n0.720330 0.075240 0.612389 Cl\n0.018761 0.080778 0.166304 Cl\n0.481239 0.080778 0.666304 Cl\n0.518761 0.919222 0.333696 Cl\n0.779670 0.075240 0.112389 Cl\n0.220330 0.924760 0.887611 Cl\n0.329036 0.802252 0.261199 Cl\n0.752907 0.798320 0.257875 Cl\n0.071726 0.237746 0.821107 O\n0.571726 0.762254 0.678893 O\n0.448815 0.143434 0.202650 O\n0.928274 0.762254 0.178893 O\n0.948815 0.856566 0.297350 O\n0.428274 0.237746 0.321107 O\n0.551185 0.856566 0.797350 O\n0.051185 0.143434 0.702650 O\n",
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{
"id": "mp-571502",
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"structure_string": "Ga8 Bi32 Br32\n1.0\n10.562186 0.000000 0.000000\n0.000000 14.188286 0.000000\n0.000000 0.000000 19.015420\nGa Bi Br\n8 32 32\ndirect\n0.478302 0.797147 0.174947 Ga\n0.993912 0.984868 0.001863 Ga\n0.493912 0.484868 0.498137 Ga\n0.978302 0.297147 0.325053 Ga\n0.021698 0.797147 0.674947 Ga\n0.506088 0.984868 0.501863 Ga\n0.521698 0.297147 0.825053 Ga\n0.006088 0.484868 0.998137 Ga\n0.041987 0.370128 0.567799 Bi\n0.037631 0.727095 0.203074 Bi\n0.612483 0.086121 0.179057 Bi\n0.709386 0.247731 0.083781 Bi\n0.290614 0.747731 0.916219 Bi\n0.458013 0.370128 0.067799 Bi\n0.462369 0.727095 0.703074 Bi\n0.887517 0.086121 0.679057 Bi\n0.958013 0.870128 0.432201 Bi\n0.661490 0.854109 0.784072 Bi\n0.537631 0.227095 0.296926 Bi\n0.636572 0.388106 0.201349 Bi\n0.363428 0.888106 0.798651 Bi\n0.136572 0.888106 0.298651 Bi\n0.112483 0.586121 0.320943 Bi\n0.941200 0.652771 0.448418 Bi\n0.441200 0.152771 0.051582 Bi\n0.790614 0.247731 0.583781 Bi\n0.177604 0.137685 0.699799 Bi\n0.161490 0.354109 0.715928 Bi\n0.322396 0.137685 0.199799 Bi\n0.541987 0.870128 0.932201 Bi\n0.962369 0.227095 0.796926 Bi\n0.863428 0.388106 0.701349 Bi\n0.558800 0.652771 0.948418 Bi\n0.338510 0.354109 0.215928 Bi\n0.838510 0.854109 0.284072 Bi\n0.209386 0.747731 0.416219 Bi\n0.387517 0.586121 0.820943 Bi\n0.058800 0.152771 0.551582 Bi\n0.822396 0.637685 0.300201 Bi\n0.677604 0.637685 0.800201 Bi\n0.831022 0.817684 0.610906 Br\n0.687777 0.376106 0.884158 Br\n0.814138 0.051297 0.944836 Br\n0.685862 0.051297 0.444836 Br\n0.668978 0.817684 0.110906 Br\n0.939749 0.134395 0.313700 Br\n0.996832 0.040961 0.119332 Br\n0.498403 0.364888 0.711428 Br\n0.519896 0.818819 0.499017 Br\n0.331022 0.317684 0.889094 Br\n0.060251 0.634395 0.686300 Br\n0.439749 0.634395 0.186300 Br\n0.480104 0.318819 0.500983 Br\n0.187777 0.876106 0.615842 Br\n0.496832 0.540961 0.380668 Br\n0.185862 0.551297 0.055164 Br\n0.812223 0.376106 0.384158 Br\n0.980104 0.818819 0.999017 Br\n0.679365 0.535119 0.558424 Br\n0.998403 0.864888 0.788572 Br\n0.820635 0.535119 0.058424 Br\n0.003168 0.540961 0.880668 Br\n0.168978 0.317684 0.389094 Br\n0.560251 0.134395 0.813700 Br\n0.503168 0.040961 0.619332 Br\n0.320635 0.035119 0.441576 Br\n0.019896 0.318819 0.000983 Br\n0.501597 0.864888 0.288572 Br\n0.179365 0.035119 0.941576 Br\n0.314138 0.551297 0.555164 Br\n0.312223 0.876106 0.115842 Br\n0.001597 0.364888 0.211428 Br\n",
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{
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"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 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C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
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"elements": [
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],
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"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
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"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
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},
{
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Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "Cl-Cr-Cu-H-N",
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"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
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"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
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"nsites": 192,
"nelements": 4,
"elements": [
"V",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-V",
"density": 5.05118618817921,
"density_atomic": 0.0675209223071948,
"volume": 2843.563053337338,
"volume_molar": 8.918925503715018,
"formula_full": "V16 Ag16 I32 O128",
"formula_reduced": "VAg(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -1098.05427105,
"energy_per_atom": -5.7190326617187495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.91827105,
"band_gap": 1.4028999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.113000Z",
"spacegroup": 56
}
]
}