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{
"id": "jvasp-113505",
"created_at": "2022-09-04T14:38:47.308383Z",
"updated_at": "2022-09-04T14:38:47.308404Z",
"structure_string": "Si2 Cl2\n1.0\n3.511228 0.000000 -0.000000\n0.000000 3.511228 -0.000000\n-0.000000 -0.000000 7.426096\nSi Cl\n2 2\ndirect\n0.000000 0.000000 0.540950 Si\n0.500000 0.500000 0.459051 Si\n0.000000 0.000000 0.821169 Cl\n0.500000 0.500000 0.178832 Cl\n",
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{
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"structure_string": "B1 O2\n1.0\n3.628963 -0.192076 0.478662\n3.157844 -3.727776 -0.133998\n0.297932 0.402084 -2.283087\nB O\n1 2\ndirect\n0.102911 0.358234 0.784968 B\n0.102458 0.213713 0.278392 O\n0.102844 0.639881 0.796067 O\n",
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{
"id": "jvasp-54957",
"created_at": "2022-09-04T14:38:28.280740Z",
"updated_at": "2022-09-04T14:38:28.280757Z",
"structure_string": "Mg2 Cl4\n1.0\n3.624524 0.000000 0.000000\n0.000000 6.254738 0.000000\n0.000000 0.000000 6.051860\nMg Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.250000 0.705031 Cl\n0.499999 0.250000 0.181668 Cl\n0.000000 0.750000 0.294969 Cl\n0.499999 0.750000 0.818332 Cl\n",
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"formula_full": "Mg2 Cl4",
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{
"id": "jvasp-20067",
"created_at": "2022-09-04T14:36:04.756554Z",
"updated_at": "2022-09-04T14:36:04.756580Z",
"structure_string": "K1 B6\n1.0\n4.215454 0.000000 0.000000\n0.000000 4.215454 -0.000000\n0.000000 0.000000 4.215454\nK B\n1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.698708 0.000000 0.000000 B\n0.301291 0.000000 0.000000 B\n0.000000 0.000000 0.698708 B\n0.000000 0.000000 0.301291 B\n0.000000 0.301291 0.000000 B\n0.000000 0.698708 0.000000 B\n",
"nsites": 7,
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"volume": 74.90883857988041,
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"formula_full": "K1 B6",
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},
{
"id": "jvasp-118707",
"created_at": "2022-09-04T14:38:53.513746Z",
"updated_at": "2022-09-04T14:38:53.513771Z",
"structure_string": "Mg1 Si1 O1\n1.0\n2.703482 1.659558 0.000000\n0.082200 5.910671 0.000000\n0.000000 0.000000 3.110380\nMg Si O\n1 1 1\ndirect\n0.009190 -0.160482 0.000000 Mg\n-0.061959 0.410782 0.000000 Si\n0.275994 0.073281 0.000000 O\n",
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"volume": 49.27767876649217,
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{
"id": "jvasp-110756",
"created_at": "2022-09-04T14:38:36.774689Z",
"updated_at": "2022-09-04T14:38:36.774701Z",
"structure_string": "Ca3 Y1\n1.0\n4.837360 -0.055639 -4.335760\n-1.001241 4.732934 -4.335760\n0.045633 0.055639 6.495905\nCa Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Ca\n0.250000 0.749999 0.500000 Ca\n0.500000 0.499999 -0.000000 Ca\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
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"volume": 150.7171833617586,
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"spacegroup": 139
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{
"id": "jvasp-56209",
"created_at": "2022-09-04T14:37:29.733561Z",
"updated_at": "2022-09-04T14:37:29.733581Z",
"structure_string": "P3 Cl15\n1.0\n8.099574 0.000000 0.000000\n-4.049787 6.335394 -4.060715\n0.000000 0.031775 8.753147\nP Cl\n3 15\ndirect\n0.267450 0.534901 0.781277 P\n0.732549 0.465097 0.218723 P\n0.500000 -0.000000 0.500000 P\n0.155305 0.709678 0.832988 Cl\n0.350496 0.080078 0.702376 Cl\n0.853138 0.706276 0.472197 Cl\n0.211972 0.423943 0.940841 Cl\n0.445627 0.290321 0.167013 Cl\n0.788027 0.576055 0.059159 Cl\n0.729582 0.080078 0.702376 Cl\n0.000000 0.000000 0.000000 Cl\n0.662155 0.324312 0.566845 Cl\n0.554372 0.709678 0.832988 Cl\n0.146861 0.293723 0.527803 Cl\n0.649503 0.919920 0.297624 Cl\n0.337843 0.675686 0.433155 Cl\n0.270416 0.919920 0.297624 Cl\n0.844694 0.290321 0.167013 Cl\n",
"nsites": 18,
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"elements": [
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"density": 2.304212746202115,
"density_atomic": 0.0399818747580068,
"volume": 450.20400141179744,
"volume_molar": 15.062177040094904,
"formula_full": "P3 Cl15",
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"spacegroup": 12
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{
"id": "jvasp-112190",
"created_at": "2022-09-04T14:38:46.351754Z",
"updated_at": "2022-09-04T14:38:46.351775Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.265156 0.005168 0.164611\n1.949046 4.347109 0.235991\n0.419781 0.106698 18.758465\nSn H C F\n2 24 12 4\ndirect\n0.195542 0.753246 0.470174 Sn\n0.455218 0.475589 0.968704 Sn\n0.213516 0.391614 0.097502 H\n0.484786 0.589007 0.100074 H\n0.006523 0.064100 0.089594 H\n0.719137 0.886103 0.101113 H\n0.701033 0.918077 0.612313 H\n0.492811 0.574873 0.595360 H\n0.189267 0.410786 0.589048 H\n0.266212 0.812591 0.717939 H\n-0.017561 0.628584 0.725608 H\n0.753266 0.329637 0.720435 H\n0.478367 0.139509 0.734077 H\n0.978728 0.105334 0.607352 H\n0.494719 0.156519 0.218258 H\n-0.213967 0.330264 0.205069 H\n0.746354 -0.029178 0.336836 H\n0.056858 0.121027 0.319342 H\n0.221965 0.434818 0.357574 H\n0.033960 0.092092 0.837377 H\n0.533843 0.594282 0.343830 H\n0.753297 0.908199 0.851874 H\n0.241891 0.426415 0.844897 H\n0.528711 0.610333 0.833178 H\n-0.017553 0.636681 0.229655 H\n0.281372 0.802080 0.211838 H\n0.004659 0.842463 0.705850 C\n0.754737 0.092902 0.113816 C\n0.227790 0.624487 0.582224 C\n0.962525 0.886756 0.624788 C\n0.470251 0.380163 0.081981 C\n0.739008 0.118050 0.744634 C\n0.776107 0.112026 0.825687 C\n0.009609 0.912529 0.314791 C\n0.022949 0.847928 0.235349 C\n0.500602 0.403824 0.856182 C\n0.264409 0.645878 0.359277 C\n0.751791 0.119307 0.194993 C\n-0.088519 0.573259 0.970275 F\n0.650732 0.852148 0.470851 F\n0.981719 0.220737 0.468606 F\n0.249395 -0.054620 0.966420 F\n",
"nsites": 42,
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"volume": 347.2405517174685,
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-112077",
"created_at": "2022-09-04T14:38:42.435091Z",
"updated_at": "2022-09-04T14:38:42.435116Z",
"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
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"formula_full": "Sn1 H10 C6 O6",
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{
"id": "jvasp-10876",
"created_at": "2022-09-04T14:36:32.176366Z",
"updated_at": "2022-09-04T14:36:32.176392Z",
"structure_string": "Ba4 Na8\n1.0\n3.615046 -6.261444 0.000000\n3.615046 6.261444 0.000000\n0.000000 0.000000 11.676010\nBa Na\n4 8\ndirect\n0.666667 0.333334 0.560628 Ba\n0.333334 0.666667 0.060628 Ba\n0.333334 0.666667 0.439372 Ba\n0.666667 0.333334 0.939372 Ba\n0.830693 0.661385 0.250000 Na\n0.661385 0.830693 0.750000 Na\n0.169308 0.830693 0.750000 Na\n0.830693 0.169308 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.169308 0.338616 0.750000 Na\n0.338616 0.169308 0.250000 Na\n",
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{
"id": "jvasp-117630",
"created_at": "2022-09-04T14:38:46.670751Z",
"updated_at": "2022-09-04T14:38:46.670779Z",
"structure_string": "Ca1 Be1 Br1\n1.0\n6.520342 -0.516189 0.000000\n0.302929 3.814814 0.000000\n0.000000 0.000000 3.715797\nCa Be Br\n1 1 1\ndirect\n-0.245265 0.424011 0.000000 Ca\n0.080568 -0.076180 0.000000 Be\n0.414031 -0.075804 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:38:06.891338Z",
"updated_at": "2022-09-04T14:38:06.891363Z",
"structure_string": "V4 Cl12 O4\n1.0\n4.891052 0.000000 0.000000\n-0.000000 9.116661 0.000000\n0.000000 0.000000 11.210135\nV Cl O\n4 12 4\ndirect\n0.136223 0.250000 0.046429 V\n0.863778 0.750000 0.953571 V\n0.363776 0.750000 0.546429 V\n0.636224 0.250000 0.453571 V\n0.726391 0.554555 0.865447 Cl\n0.273608 0.445446 0.134553 Cl\n0.226391 0.554555 0.634552 Cl\n0.726391 0.945445 0.865447 Cl\n0.226391 0.945445 0.634552 Cl\n0.773609 0.054555 0.365447 Cl\n0.773609 0.445446 0.365447 Cl\n0.255102 0.250000 0.862070 Cl\n0.744897 0.750000 0.137930 Cl\n0.755102 0.250000 0.637930 Cl\n0.244898 0.750000 0.362070 Cl\n0.273608 0.054555 0.134553 Cl\n0.809085 0.250000 0.051262 O\n0.309087 0.250000 0.448737 O\n0.190912 0.750000 0.948738 O\n0.690913 0.750000 0.551262 O\n",
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}