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{
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{
"id": "jvasp-36223",
"created_at": "2022-09-04T14:37:12.817242Z",
"updated_at": "2022-09-04T14:37:12.817263Z",
"structure_string": "Ti1 Ge1 Pt1\n1.0\n2.993072 2.993072 0.000000\n2.993072 -0.000000 -2.993072\n-0.000000 2.993072 -2.993072\nTi Ge Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Pt\n",
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{
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{
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"structure_string": "Ti1 Ge1 Ru2\n1.0\n0.000011 3.042402 3.042390\n3.042399 0.000009 3.042392\n3.042386 3.042391 0.000022\nTi Ge Ru\n1 1 2\ndirect\n0.750003 0.750002 0.750003 Ti\n0.250003 0.250003 0.249994 Ge\n-0.000005 0.000001 0.000002 Ru\n0.499997 0.499997 0.500005 Ru\n",
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"volume": 56.321353123529335,
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"formula_full": "Ti1 Ge1 Ru2",
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{
"id": "jvasp-117118",
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"updated_at": "2022-09-04T14:38:47.994467Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.491169 -0.000000 0.000000\n0.000000 9.029578 0.000000\n-0.000000 -0.000000 13.261621\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346551 0.954294 Ti\n0.750000 0.846551 0.545706 Ti\n0.250000 0.653449 0.045706 Ti\n0.250000 0.153449 0.454294 Ti\n0.250000 0.068069 0.839705 Ge\n0.250000 0.568069 0.660295 Ge\n0.750000 0.931932 0.160295 Ge\n0.750000 0.431932 0.339705 Ge\n0.250000 0.678047 0.487887 S\n0.250000 0.178047 0.012113 S\n0.250000 0.264405 0.286168 S\n0.250000 0.764405 0.213832 S\n0.750000 0.735596 0.713832 S\n0.250000 0.013350 0.609198 S\n0.750000 0.986650 0.390802 S\n0.750000 0.486650 0.109198 S\n0.750000 0.821953 0.987887 S\n0.250000 0.513351 0.890802 S\n0.750000 0.235596 0.786168 S\n0.750000 0.321953 0.512113 S\n",
"nsites": 20,
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"elements": [
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"density": 3.4430003723947986,
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"volume": 418.0564599359168,
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"formula_full": "Ti4 Ge4 S12",
"formula_reduced": "TiGeS3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-93769",
"created_at": "2022-09-04T14:36:13.433853Z",
"updated_at": "2022-09-04T14:36:13.433878Z",
"structure_string": "Ti2 Ge2 Sb2\n1.0\n3.738610 0.000000 0.000000\n-0.000000 3.738610 0.000000\n0.000000 0.000000 8.262790\nTi Ge Sb\n2 2 2\ndirect\n0.750000 0.750000 0.752275 Ti\n0.250000 0.250000 0.247725 Ti\n0.750000 0.250000 0.000000 Ge\n0.250000 0.750000 0.000000 Ge\n0.750000 0.750000 0.381407 Sb\n0.250000 0.250000 0.618593 Sb\n",
"nsites": 6,
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"elements": [
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"Sb"
],
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"density": 6.966687221802119,
"density_atomic": 0.05195223174648331,
"volume": 115.49070748834858,
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"formula_full": "Ti2 Ge2 Sb2",
"formula_reduced": "TiGeSb",
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"spacegroup": 129
},
{
"id": "jvasp-85305",
"created_at": "2022-09-04T14:36:08.151289Z",
"updated_at": "2022-09-04T14:36:08.151315Z",
"structure_string": "Ti2 Ge2 Te12\n1.0\n3.917926 0.000098 0.449260\n1.839605 7.085584 1.261603\n-0.022454 0.012332 17.501463\nTi Ge Te\n2 2 12\ndirect\n0.736587 0.785999 0.740782 Ti\n0.263416 0.214001 0.259218 Ti\n0.280187 0.033483 0.406368 Ge\n0.719816 0.966517 0.593632 Ge\n0.914143 0.917063 0.254655 Te\n0.155326 0.706910 0.982446 Te\n0.411077 0.061856 0.115991 Te\n0.627132 0.400465 0.345373 Te\n0.085861 0.082936 0.745345 Te\n0.588927 0.938144 0.884009 Te\n0.844678 0.293090 0.017554 Te\n0.122537 0.218415 0.536437 Te\n0.877467 0.781584 0.463563 Te\n0.317899 0.543316 0.820801 Te\n0.682104 0.456683 0.179199 Te\n0.372872 0.599534 0.654627 Te\n",
"nsites": 16,
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"elements": [
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"volume": 485.87206081826247,
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"formula_full": "Ti2 Ge2 Te12",
"formula_reduced": "TiGeTe6",
"formula_anonymous": "ABC6",
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"spacegroup": 12
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{
"id": "jvasp-52777",
"created_at": "2022-09-04T14:37:34.118222Z",
"updated_at": "2022-09-04T14:37:34.118237Z",
"structure_string": "Ti4 H4\n1.0\n4.159603 0.000000 0.000000\n0.000000 4.159603 0.000000\n0.000000 -0.000000 4.616440\nTi H\n4 4\ndirect\n0.749999 0.250000 0.750000 Ti\n0.250000 0.749999 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.749999 0.749999 0.250000 Ti\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 8,
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"elements": [
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"volume": 79.87501650561488,
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"formula_full": "Ti4 H4",
"formula_reduced": "TiH",
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"spacegroup": 131
},
{
"id": "jvasp-78449",
"created_at": "2022-09-04T14:37:08.850402Z",
"updated_at": "2022-09-04T14:37:08.850421Z",
"structure_string": "Ti1 H1\n1.0\n-2.090592 -2.090592 -0.000000\n-2.090592 0.000000 -2.090592\n-0.000000 -2.090592 -2.090592\nTi H\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.499999 H\n",
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"elements": [
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"volume": 18.27417788643351,
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"formula_full": "Ti1 H1",
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{
"id": "jvasp-37030",
"created_at": "2022-09-04T14:38:07.836997Z",
"updated_at": "2022-09-04T14:38:07.837025Z",
"structure_string": "Ti2 H2\n1.0\n2.863603 0.000000 0.000000\n-1.431802 2.479607 -0.000000\n0.000000 0.000000 5.264493\nTi H\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333320 0.666640 0.250000 H\n0.666680 0.333361 0.750000 H\n",
"nsites": 4,
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"elements": [
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"volume": 37.38111187247824,
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{
"id": "jvasp-101890",
"created_at": "2022-09-04T14:36:38.553579Z",
"updated_at": "2022-09-04T14:36:38.553614Z",
"structure_string": "Ti1 H10 C6 O4\n1.0\n4.665601 -0.087612 0.677548\n0.906799 5.904753 1.642370\n-0.017355 0.221823 6.956707\nTi H C O\n1 10 6 4\ndirect\n0.970675 0.801259 0.710788 Ti\n0.912458 0.773209 0.332306 H\n0.006848 0.502504 0.512411 H\n0.248536 0.941587 0.967600 H\n0.860568 0.991735 -0.003505 H\n0.283269 0.677295 0.379715 H\n0.799190 0.182347 0.239785 H\n0.644015 0.403970 0.344333 H\n0.179952 0.436787 0.182544 H\n0.325849 0.209994 0.083557 H\n0.061426 0.192216 0.808109 H\n0.055087 0.011400 0.886762 C\n0.059014 0.678806 0.447499 C\n0.465539 0.094344 0.475326 C\n0.495807 0.516541 0.937467 C\n0.590633 0.264805 0.292951 C\n0.385928 0.351623 0.127992 C\n0.747747 0.575697 0.922559 O\n0.633550 -0.004178 0.618974 O\n0.214023 0.050484 0.485672 O\n0.332949 0.591917 0.794475 O\n",
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"elements": [
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"formula_full": "Ti1 H10 C6 O4",
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{
"id": "jvasp-101888",
"created_at": "2022-09-04T14:36:50.959777Z",
"updated_at": "2022-09-04T14:36:50.959802Z",
"structure_string": "Ti1 H10 C6 O4\n1.0\n4.887312 -0.106809 0.032836\n1.889750 5.712987 1.681233\n-0.043366 0.215934 6.771230\nTi H C O\n1 10 6 4\ndirect\n0.656470 0.192550 0.290577 Ti\n0.223785 0.461776 0.708520 H\n0.717833 0.096186 0.910653 H\n0.499918 0.676883 0.841043 H\n0.181178 0.881377 0.869406 H\n0.896467 0.678196 0.702122 H\n0.918157 0.504024 0.394954 H\n0.725832 0.355840 0.590843 H\n0.531893 0.596282 0.369759 H\n0.958556 0.864159 0.118986 H\n0.579638 0.900378 0.109251 H\n0.744815 -0.007173 0.075630 C\n0.727004 0.444997 0.423128 C\n0.077827 0.447664 0.003383 C\n0.268196 0.929481 0.560574 C\n0.277160 0.765748 0.775824 C\n0.109786 0.590394 0.786141 C\n0.851241 0.395811 0.041784 O\n0.051904 0.990560 0.432348 O\n0.485914 0.006642 0.518681 O\n0.295618 0.377118 0.141819 O\n",
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"elements": [
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"formula_full": "Ti1 H10 C6 O4",
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{
"id": "jvasp-33320",
"created_at": "2022-09-04T14:37:06.912879Z",
"updated_at": "2022-09-04T14:37:06.912897Z",
"structure_string": "Ti1 H12 C2 N6 F6\n1.0\n5.896240 3.710793 -2.619366\n-5.896240 3.710793 2.619366\n-0.074416 0.000000 5.977517\nTi H C N F\n1 12 2 6 6\ndirect\n0.067422 0.932577 0.585264 Ti\n0.053266 0.629571 0.313597 H\n0.370428 0.946734 0.313597 H\n0.055694 0.391861 0.327154 H\n0.608138 0.944305 0.327154 H\n0.371347 0.392505 0.324363 H\n0.607494 0.628653 0.324363 H\n0.763474 0.472665 0.846281 H\n0.527334 0.236525 0.846281 H\n0.079117 0.473331 0.843414 H\n0.526668 0.920882 0.843414 H\n0.081504 0.235641 0.856804 H\n0.764358 0.918495 0.856804 H\n0.342279 0.657720 0.310828 C\n0.792528 0.207471 0.859732 C\n0.133688 0.553790 0.307713 N\n0.446209 0.866311 0.307713 N\n0.446263 0.553736 0.311497 N\n0.688573 0.311426 0.859213 N\n0.001105 0.311410 0.862774 N\n0.688589 0.998894 0.862774 N\n0.227982 0.772017 0.760941 F\n0.906859 0.093140 0.409588 F\n0.261616 0.100036 0.375068 F\n0.899963 0.738383 0.375068 F\n0.234863 0.126774 0.795453 F\n0.873225 0.765136 0.795453 F\n",
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"elements": [
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"formula_full": "Ti1 H12 C2 N6 F6",
"formula_reduced": "TiH12C2(NF)6",
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}
]
}