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{
"id": "mp-505242",
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},
{
"id": "mp-733717",
"created_at": "2022-09-04T14:40:12.700300Z",
"structure_string": "Tl12 Sn4 Se16\n1.0\n8.424980 0.000000 0.000000\n0.000000 8.368926 0.000000\n0.000000 2.453187 15.095086\nTl Sn Se\n12 4 16\ndirect\n0.025477 0.492312 0.616664 Tl\n0.525477 0.507688 0.883336 Tl\n0.974523 0.507688 0.383336 Tl\n0.474523 0.492312 0.116664 Tl\n0.391901 0.266372 0.636680 Tl\n0.891901 0.733628 0.863320 Tl\n0.608099 0.733628 0.363320 Tl\n0.108099 0.266372 0.136680 Tl\n0.826518 0.097960 0.613680 Tl\n0.326518 0.902040 0.886320 Tl\n0.173482 0.902040 0.386320 Tl\n0.673482 0.097960 0.113680 Tl\n0.597916 0.702115 0.624089 Sn\n0.097916 0.297885 0.875911 Sn\n0.402084 0.297885 0.375911 Sn\n0.902084 0.702115 0.124089 Sn\n0.641877 0.335222 0.474320 Se\n0.141877 0.664778 0.025680 Se\n0.358123 0.664778 0.525680 Se\n0.858123 0.335222 0.974320 Se\n0.570098 0.918087 0.727525 Se\n0.070098 0.081913 0.772475 Se\n0.429902 0.081913 0.272475 Se\n0.929902 0.918087 0.227525 Se\n0.659154 0.804839 0.024735 Se\n0.159154 0.195161 0.475265 Se\n0.340846 0.195161 0.975265 Se\n0.840846 0.804839 0.524735 Se\n0.194499 0.563302 0.781983 Se\n0.694499 0.436698 0.718017 Se\n0.805501 0.436698 0.218017 Se\n0.305501 0.563302 0.281983 Se\n",
"nsites": 32,
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"elements": [
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"Sn",
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],
"chemical_system": "Se-Sn-Tl",
"density": 6.538404627763084,
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"formula_full": "Tl12 Sn4 Se16",
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"spacegroup": 14
},
{
"id": "mp-561472",
"created_at": "2022-09-04T14:40:09.333098Z",
"structure_string": "Hg8 P4 O12 F4\n1.0\n-4.426042 4.808257 6.226859\n4.426042 -4.808257 6.226859\n4.426042 4.808257 -6.226859\nHg P O F\n8 4 12 4\ndirect\n0.306471 0.880680 0.982301 Hg\n0.693529 0.675831 0.574210 Hg\n0.306471 0.324169 0.425790 Hg\n0.898379 0.380680 0.074210 Hg\n0.898379 0.824169 0.517699 Hg\n0.101621 0.175831 0.482301 Hg\n0.101621 0.619320 0.925790 Hg\n0.693529 0.119320 0.017699 Hg\n0.692904 0.241587 0.451317 P\n0.209729 0.258413 0.951317 P\n0.307096 0.758413 0.548683 P\n0.790271 0.741587 0.048683 P\n0.601340 0.092093 0.218092 O\n0.110027 0.668780 0.441246 O\n0.601340 0.383248 0.509248 O\n0.398660 0.616752 0.490752 O\n0.772466 0.831220 0.941246 O\n0.227534 0.168780 0.058754 O\n0.398660 0.907907 0.781908 O\n0.126000 0.407907 0.009248 O\n0.874000 0.592093 0.990752 O\n0.874000 0.883248 0.281908 O\n0.126000 0.116752 0.718092 O\n0.889973 0.331220 0.558754 O\n0.596688 0.629940 0.966748 F\n0.336808 0.870060 0.466748 F\n0.403312 0.370060 0.033252 F\n0.663192 0.129940 0.533252 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density_atomic": 0.05282333354970664,
"volume": 530.0687805636511,
"volume_molar": 11.400531460842355,
"formula_full": "Hg8 P4 O12 F4",
"formula_reduced": "Hg2PO3F",
"formula_anonymous": "ABC2D3",
"energy": -144.05672966,
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"updated_at": "2021-11-28T01:34:53.988000Z",
"spacegroup": 72
},
{
"id": "mp-22646",
"created_at": "2022-09-04T14:40:09.346069Z",
"structure_string": "In4 Pd8\n1.0\n4.275374 0.000000 0.000000\n0.000000 5.720731 0.000000\n0.000000 0.000000 8.386898\nIn Pd\n4 8\ndirect\n0.250000 0.822038 0.600206 In\n0.750000 0.177962 0.399794 In\n0.250000 0.322038 0.899794 In\n0.750000 0.677962 0.100206 In\n0.250000 0.932809 0.268998 Pd\n0.750000 0.067191 0.731002 Pd\n0.250000 0.432809 0.231002 Pd\n0.750000 0.567191 0.768998 Pd\n0.750000 0.659363 0.427786 Pd\n0.250000 0.340637 0.572214 Pd\n0.750000 0.159363 0.072214 Pd\n0.250000 0.840637 0.927786 Pd\n",
"nsites": 12,
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"elements": [
"In",
"Pd"
],
"chemical_system": "In-Pd",
"density": 10.609694159765821,
"density_atomic": 0.0584997817902262,
"volume": 205.12897027600349,
"volume_molar": 10.294296107966241,
"formula_full": "In4 Pd8",
"formula_reduced": "InPd2",
"formula_anonymous": "AB2",
"energy": -58.63835664,
"energy_per_atom": -4.8865297199999995,
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"total_magnetization": 8.43e-05,
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"updated_at": "2021-11-28T01:34:54.041000Z",
"spacegroup": 62
},
{
"id": "mp-28118",
"created_at": "2022-09-04T14:40:13.477187Z",
"structure_string": "Al2 Sb2 I12\n1.0\n6.996037 8.467905 0.000000\n-6.996037 8.467905 0.000000\n0.000000 3.580126 7.241982\nAl Sb I\n2 2 12\ndirect\n0.196461 0.196461 0.651371 Al\n0.803539 0.803539 0.348629 Al\n0.809592 0.190408 0.000000 Sb\n0.190408 0.809592 0.000000 Sb\n0.214647 0.577064 0.925410 I\n0.422936 0.785353 0.074590 I\n0.785353 0.422936 0.074590 I\n0.577064 0.214647 0.925410 I\n0.024687 0.722368 0.421934 I\n0.277632 0.975313 0.578066 I\n0.975313 0.277632 0.578066 I\n0.722368 0.024687 0.421934 I\n0.858012 0.858012 0.995263 I\n0.141988 0.141988 0.004737 I\n0.640021 0.640021 0.533143 I\n0.359979 0.359979 0.466857 I\n",
"nsites": 16,
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"elements": [
"Al",
"Sb",
"I"
],
"chemical_system": "Al-I-Sb",
"density": 3.5227783216224737,
"density_atomic": 0.018646806803128455,
"volume": 858.0557609099919,
"volume_molar": 32.29582857580549,
"formula_full": "Al2 Sb2 I12",
"formula_reduced": "AlSbI6",
"formula_anonymous": "ABC6",
"energy": -46.78533071,
"energy_per_atom": -2.924083169375,
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"updated_at": "2021-11-28T01:34:45.771000Z",
"spacegroup": 12
},
{
"id": "mp-1197831",
"created_at": "2022-09-04T14:40:15.555661Z",
"structure_string": "Li8 Br8 O24\n1.0\n7.006457 0.000000 0.000000\n0.000000 7.012956 0.000000\n0.000000 0.000000 12.617017\nLi Br O\n8 8 24\ndirect\n0.245651 0.636408 0.969679 Li\n0.745651 0.863592 0.030321 Li\n0.754349 0.136408 0.530321 Li\n0.254349 0.363592 0.469679 Li\n0.754349 0.363592 0.030321 Li\n0.254349 0.136408 0.969679 Li\n0.245651 0.863592 0.469679 Li\n0.745651 0.636408 0.530321 Li\n0.487629 0.883557 0.786297 Br\n0.987629 0.616443 0.213703 Br\n0.512371 0.383557 0.713703 Br\n0.012371 0.116443 0.286297 Br\n0.512371 0.116443 0.213703 Br\n0.012371 0.383557 0.786297 Br\n0.487629 0.616443 0.286297 Br\n0.987629 0.883557 0.713703 Br\n0.483613 0.076494 0.871156 O\n0.983613 0.423506 0.128844 O\n0.516387 0.576494 0.628844 O\n0.016387 0.923506 0.371156 O\n0.516387 0.923506 0.128844 O\n0.016387 0.576494 0.871156 O\n0.483613 0.423506 0.371156 O\n0.983613 0.076494 0.628844 O\n0.457264 0.679930 0.862162 O\n0.957264 0.820070 0.137838 O\n0.542736 0.179930 0.637838 O\n0.042736 0.320070 0.362162 O\n0.542736 0.320070 0.137838 O\n0.042736 0.179930 0.862162 O\n0.457264 0.820070 0.362162 O\n0.957264 0.679930 0.637838 O\n0.223013 0.886297 0.030278 O\n0.723013 0.613703 0.969722 O\n0.776987 0.386297 0.469722 O\n0.276987 0.113703 0.530278 O\n0.776987 0.113703 0.969722 O\n0.276987 0.386297 0.030278 O\n0.223013 0.613703 0.530278 O\n0.723013 0.886297 0.469722 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.8894279631486492,
"density_atomic": 0.06452139194254702,
"volume": 619.9494275575756,
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"formula_full": "Li8 Br8 O24",
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},
{
"id": "mp-1199720",
"created_at": "2022-09-04T14:40:12.758185Z",
"structure_string": "Ge4 Sb8 H64 C16 S24 N8\n1.0\n11.155412 0.000000 0.000000\n0.000000 11.155412 0.000000\n0.000000 0.000000 14.014274\nGe Sb H C S N\n4 8 64 16 24 8\ndirect\n0.770158 0.229842 0.750000 Ge\n0.229842 0.770158 0.250000 Ge\n0.729842 0.729842 0.500000 Ge\n0.270158 0.270158 0.000000 Ge\n0.010919 0.396090 0.876187 Sb\n0.989081 0.603910 0.376187 Sb\n0.896090 0.489081 0.626187 Sb\n0.103910 0.510919 0.126187 Sb\n0.603910 0.989081 0.623813 Sb\n0.396090 0.010919 0.123813 Sb\n0.489081 0.896090 0.373813 Sb\n0.510919 0.103910 0.873813 Sb\n0.811259 0.116334 0.980057 H\n0.188741 0.883666 0.480057 H\n0.616334 0.688741 0.730057 H\n0.383666 0.311259 0.230057 H\n0.883666 0.188741 0.519943 H\n0.116334 0.811259 0.019943 H\n0.688741 0.616334 0.269943 H\n0.311259 0.383666 0.769943 H\n0.931741 0.178232 0.036292 H\n0.068259 0.821768 0.536292 H\n0.678232 0.568259 0.786292 H\n0.321768 0.431741 0.286292 H\n0.821768 0.068259 0.463708 H\n0.178232 0.931741 0.963708 H\n0.568259 0.678232 0.213708 H\n0.431741 0.321768 0.713708 H\n0.922939 0.968849 0.073701 H\n0.077061 0.031151 0.573701 H\n0.468849 0.577061 0.823701 H\n0.531151 0.422939 0.323701 H\n0.031151 0.077061 0.426299 H\n0.968849 0.922939 0.926299 H\n0.577061 0.468849 0.176299 H\n0.422939 0.531151 0.676299 H\n0.774308 0.991951 0.121351 H\n0.225692 0.008049 0.621351 H\n0.491951 0.725692 0.871351 H\n0.508049 0.274308 0.371351 H\n0.008049 0.225692 0.378649 H\n0.991951 0.774308 0.878649 H\n0.725692 0.491951 0.128649 H\n0.274308 0.508049 0.628649 H\n0.904135 0.059234 0.176065 H\n0.095865 0.940766 0.676065 H\n0.559234 0.595865 0.926065 H\n0.440766 0.404135 0.426065 H\n0.940766 0.095865 0.323935 H\n0.059234 0.904135 0.823935 H\n0.595865 0.559234 0.073935 H\n0.404135 0.440766 0.573935 H\n0.768373 0.311245 0.042234 H\n0.231627 0.688755 0.542234 H\n0.811245 0.731627 0.792234 H\n0.188755 0.268373 0.292234 H\n0.688755 0.231627 0.457766 H\n0.311245 0.768373 0.957766 H\n0.731627 0.811245 0.207766 H\n0.268373 0.188755 0.707766 H\n0.811511 0.262371 0.159466 H\n0.188489 0.737629 0.659466 H\n0.762371 0.688489 0.909466 H\n0.237629 0.311511 0.409466 H\n0.737629 0.188489 0.340534 H\n0.262371 0.811511 0.840534 H\n0.688489 0.762371 0.090534 H\n0.311511 0.237629 0.590534 H\n0.680080 0.199492 0.102474 H\n0.319920 0.800508 0.602474 H\n0.699492 0.819920 0.852474 H\n0.300508 0.180080 0.352474 H\n0.800508 0.319920 0.397526 H\n0.199492 0.680080 0.897526 H\n0.819920 0.699492 0.147526 H\n0.180080 0.300508 0.647526 H\n0.862182 0.032394 0.108671 C\n0.137818 0.967606 0.608671 C\n0.532394 0.637818 0.858671 C\n0.467606 0.362182 0.358671 C\n0.967606 0.137818 0.391329 C\n0.032394 0.862182 0.891329 C\n0.637818 0.532394 0.141329 C\n0.362182 0.467606 0.641329 C\n0.770538 0.234906 0.091604 C\n0.229462 0.765094 0.591604 C\n0.734906 0.729462 0.841604 C\n0.265094 0.270538 0.341604 C\n0.765094 0.229462 0.408396 C\n0.234906 0.770538 0.908396 C\n0.729462 0.734906 0.158396 C\n0.270538 0.265094 0.658396 C\n0.951854 0.546745 0.999316 S\n0.048146 0.453255 0.499316 S\n0.046745 0.548146 0.749316 S\n0.953255 0.451854 0.249316 S\n0.453255 0.048146 0.500684 S\n0.546745 0.951854 0.000684 S\n0.548146 0.046745 0.250684 S\n0.451854 0.953255 0.750684 S\n0.768922 0.392004 0.844521 S\n0.231078 0.607996 0.344521 S\n0.892004 0.731078 0.594521 S\n0.107996 0.268922 0.094521 S\n0.607996 0.231078 0.655479 S\n0.392004 0.768922 0.155479 S\n0.731078 0.892004 0.405479 S\n0.268922 0.107996 0.905479 S\n0.938571 0.244440 0.664687 S\n0.061429 0.755560 0.164687 S\n0.744440 0.561429 0.414687 S\n0.255560 0.438571 0.914687 S\n0.755560 0.061429 0.835313 S\n0.244440 0.938571 0.335313 S\n0.561429 0.744440 0.585313 S\n0.438571 0.255560 0.085313 S\n0.847216 0.140560 0.047670 N\n0.152784 0.859440 0.547670 N\n0.640560 0.652784 0.797670 N\n0.359440 0.347216 0.297670 N\n0.859440 0.152784 0.452330 N\n0.140560 0.847216 0.952330 N\n0.652784 0.640560 0.202330 N\n0.347216 0.359440 0.702330 N\n",
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"density": 2.2879625861931845,
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"volume_molar": 8.469758956351312,
"formula_full": "Ge4 Sb8 H64 C16 S24 N8",
"formula_reduced": "GeSb2H16C4(S3N)2",
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"energy": -626.48967282,
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