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{
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{
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{
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{
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"structure_string": "Mn1 V2 Fe1\n1.0\n3.507010 -0.000000 2.024773\n1.169003 3.306441 2.024773\n-0.000000 -0.000000 4.049547\nMn V Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.749999 0.750000 0.750000 V\n0.499999 0.500000 0.500000 Fe\n",
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{
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
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{
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"structure_string": "H24 C16 O8\n1.0\n10.598230 0.000000 0.170273\n0.000000 6.789891 0.000000\n0.090469 0.000000 5.290878\nH C O\n24 16 8\ndirect\n0.572633 0.915830 0.723267 H\n0.993072 0.501160 0.790729 H\n0.993072 -0.001160 0.290728 H\n0.006928 0.001160 0.709271 H\n0.051320 0.698792 0.401524 H\n0.948680 0.301208 0.598476 H\n0.948680 0.198792 0.098476 H\n0.051320 0.801208 0.901524 H\n0.175107 0.289635 0.401997 H\n0.824893 0.710365 0.598003 H\n0.824893 0.789635 0.098003 H\n0.175107 0.210365 0.901997 H\n0.006928 0.498840 0.209271 H\n0.785016 0.512732 0.397318 H\n0.214984 0.487268 0.602681 H\n0.427367 0.415830 0.776733 H\n0.572633 0.584169 0.223267 H\n0.460433 0.783246 0.540894 H\n0.427367 0.084170 0.276732 H\n0.539567 0.283246 0.959106 H\n0.460433 0.716754 0.040894 H\n0.214984 0.012732 0.102681 H\n0.785016 0.987267 0.897319 H\n0.539567 0.216754 0.459106 H\n0.044657 0.537342 0.394193 C\n0.955343 0.462658 0.605807 C\n0.955343 0.037342 0.105807 C\n0.044657 0.962658 0.894193 C\n0.177188 0.451971 0.417152 C\n0.822812 0.548029 0.582848 C\n0.822812 0.951971 0.082848 C\n0.177188 0.048029 0.917152 C\n0.730983 0.474009 0.784086 C\n0.730983 0.025990 0.284086 C\n0.269017 0.974009 0.715914 C\n0.488933 0.571763 0.108970 C\n0.511067 0.428237 0.891030 C\n0.511067 0.071763 0.391030 C\n0.488933 0.928237 0.608970 C\n0.269017 0.525990 0.215914 C\n0.758174 0.399929 -0.014043 O\n0.390736 0.003149 0.783706 O\n0.609264 0.996851 0.216294 O\n0.609264 0.503149 0.716294 O\n0.390736 0.496851 0.283706 O\n0.241826 0.899928 0.514042 O\n0.758174 0.100071 0.485957 O\n0.241826 0.600071 0.014042 O\n",
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{
"id": "jvasp-112204",
"created_at": "2022-09-04T14:38:45.579617Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.381440 -0.071053 0.047724\n0.538083 4.687511 0.576909\n-0.256730 0.154743 18.015355\nSn H C F\n2 24 12 4\ndirect\n0.145340 0.222708 0.525910 Sn\n0.447711 0.816872 0.042544 Sn\n0.341177 0.554959 0.929164 H\n0.689856 0.710624 0.911483 H\n0.415039 0.167387 0.857492 H\n0.062582 0.076529 0.896410 H\n0.344291 0.869924 0.376175 H\n0.864919 0.865472 0.449995 H\n0.758053 0.228931 0.416432 H\n0.823843 0.225679 0.281512 H\n0.847245 0.851327 0.302023 H\n0.060958 0.089407 0.171635 H\n0.382511 0.132280 0.225667 H\n0.292601 0.246014 0.354791 H\n0.057760 0.678986 0.818965 H\n0.406830 0.765635 0.777729 H\n0.425038 0.152617 0.679657 H\n0.276986 0.423530 0.730833 H\n0.805516 0.489697 0.628804 H\n0.127190 0.565754 0.211352 H\n0.160695 0.633428 0.606881 H\n0.427065 0.604505 0.273030 H\n0.647282 0.443584 0.156349 H\n0.743581 0.790969 0.166862 H\n0.915011 0.930739 0.699955 H\n0.818321 0.178421 0.763152 H\n0.987318 0.033029 0.292306 C\n0.275039 0.988403 0.871527 C\n0.954739 0.068477 0.429893 C\n0.170762 0.053198 0.364041 C\n0.449020 0.754605 0.926622 C\n0.189382 0.002600 0.223684 C\n0.316108 0.694903 0.218734 C\n0.210619 0.269855 0.694637 C\n0.014293 0.059992 0.738843 C\n0.553872 0.665179 0.158302 C\n0.053097 0.436588 0.624053 C\n0.192828 0.859059 0.800978 C\n0.410399 0.247638 0.043945 F\n0.520819 0.967686 0.566607 F\n0.412981 0.502949 0.472906 F\n0.958521 0.844870 0.040048 F\n",
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"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.036502965,
"spacegroup": 1
},
{
"id": "jvasp-112123",
"created_at": "2022-09-04T14:38:44.083203Z",
"updated_at": "2022-09-04T14:38:44.083224Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.267401 0.001519 0.061819\n2.124223 4.519598 0.034977\n-0.251568 -0.012992 18.056916\nSn H C F\n2 24 12 4\ndirect\n0.089558 0.526413 0.468307 Sn\n0.550909 0.597532 0.968304 Sn\n0.396788 0.690068 0.108915 H\n0.852536 0.539229 0.096721 H\n0.869066 0.025728 0.087576 H\n0.420414 0.176733 0.103430 H\n0.538443 0.946202 0.603214 H\n0.332159 0.585685 0.596759 H\n0.027950 0.433499 0.608905 H\n0.125587 0.888293 0.710446 H\n0.822584 0.741373 0.725731 H\n0.667311 0.397141 0.713231 H\n0.342420 0.271221 0.721385 H\n0.835701 0.098321 0.587569 H\n0.500805 0.381862 0.225839 H\n0.949952 0.236259 0.210340 H\n0.542596 0.973562 0.347486 H\n0.882041 0.081031 0.338944 H\n0.003203 0.430086 0.329435 H\n0.901626 0.044070 0.838979 H\n0.322942 0.568806 0.336207 H\n0.455654 0.147681 0.847190 H\n0.367706 0.692810 0.829427 H\n0.825218 0.558296 0.836239 H\n0.550778 0.851453 0.221686 H\n0.000862 0.726691 0.213238 H\n0.855102 0.926900 0.699390 C\n0.655108 0.208449 0.115458 C\n0.065660 0.619896 0.584771 C\n0.804360 0.915188 0.615386 C\n0.620669 0.504134 0.084781 C\n0.612956 0.216922 0.736363 C\n0.646722 0.212645 0.821765 C\n0.797602 0.910767 0.321863 C\n0.766889 0.906443 0.236479 C\n0.603596 0.512429 0.851202 C\n0.056468 0.611975 0.351214 C\n0.718382 0.196816 0.199429 C\n0.013656 0.677397 0.967552 F\n0.631575 0.446587 0.467486 F\n0.307976 0.077058 0.470063 F\n0.322210 0.046907 0.969960 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.2968519516874015,
"density_atomic": 0.12059441167901361,
"volume": 348.2748447066642,
"volume_molar": 4.993714614263507,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.036421060238096,
"spacegroup": 9
}
]
}