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{
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"updated_at": "2022-09-04T14:38:31.097551Z",
"structure_string": "Zr2 Si2 Te2\n1.0\n3.717071 -0.000000 -0.000000\n0.000000 3.717071 0.000000\n-0.000000 0.000000 9.867460\nZr Si Te\n2 2 2\ndirect\n0.500000 0.000000 0.282791 Zr\n0.000000 0.500000 0.717208 Zr\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.147201 Te\n0.500000 0.000000 0.852799 Te\n",
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{
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"structure_string": "Tl12 Si4 Te12\n1.0\n9.490796 0.022732 1.092695\n1.833202 9.612872 0.154233\n-0.002627 0.011014 10.592237\nTl Si Te\n12 4 12\ndirect\n0.098169 0.962092 0.646418 Tl\n0.486607 0.618674 0.645443 Tl\n0.196220 0.150570 0.158030 Tl\n0.641738 0.220535 0.916234 Tl\n0.803780 0.849430 0.841970 Tl\n0.683360 0.712386 0.239001 Tl\n0.098132 0.568549 0.344504 Tl\n0.358262 0.779465 0.083766 Tl\n0.316640 0.287613 0.760999 Tl\n0.901868 0.431450 0.655496 Tl\n0.513394 0.381325 0.354558 Tl\n0.901831 0.037907 0.353583 Tl\n0.574861 0.982049 0.582260 Si\n0.425139 0.017950 0.417740 Si\n0.087786 0.570804 0.985199 Si\n0.912214 0.429195 0.014802 Si\n0.311877 0.442685 0.077306 Te\n0.318756 0.798070 0.406388 Te\n0.127351 0.619549 0.748180 Te\n0.221633 0.225939 0.472997 Te\n0.002850 0.201733 0.894829 Te\n0.778367 0.774060 0.527004 Te\n0.681244 0.201929 0.593613 Te\n0.580309 0.067418 0.216730 Te\n0.688123 0.557315 0.922694 Te\n0.872649 0.380450 0.251820 Te\n0.419691 0.932582 0.783270 Te\n0.997150 0.798266 0.105171 Te\n",
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"volume": 965.9622289943976,
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"formula_full": "Tl12 Si4 Te12",
"formula_reduced": "Tl3SiTe3",
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{
"id": "jvasp-35326",
"created_at": "2022-09-04T14:37:36.785182Z",
"updated_at": "2022-09-04T14:37:36.785207Z",
"structure_string": "Th2 Si2 Te2\n1.0\n4.188280 -0.000000 -0.000000\n-0.000000 4.188280 -0.000000\n-2.094139 -2.094139 9.246166\nTh Si Te\n2 2 2\ndirect\n0.120970 0.120970 0.241939 Th\n0.879030 0.879030 0.758061 Th\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.310727 0.310727 0.621453 Te\n0.689274 0.689274 0.378547 Te\n",
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"elements": [
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"density": 7.939043520226529,
"density_atomic": 0.03699288038758247,
"volume": 162.1933717281999,
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"formula_full": "Th2 Si2 Te2",
"formula_reduced": "ThSiTe",
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"spacegroup": 139
},
{
"id": "jvasp-603",
"created_at": "2022-09-04T14:36:16.562472Z",
"updated_at": "2022-09-04T14:36:16.562498Z",
"structure_string": "Si1 Te2\n1.0\n1.913913 -3.314994 0.000000\n1.913913 3.314994 0.000000\n0.000000 0.000000 6.748961\nSi Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666666 0.756473 Te\n0.666666 0.333333 0.243526 Te\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Si-Te",
"density": 5.492898701431814,
"density_atomic": 0.03503074725519837,
"volume": 85.63905240573526,
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"formula_full": "Si1 Te2",
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},
{
"id": "jvasp-81595",
"created_at": "2022-09-04T14:37:14.201475Z",
"updated_at": "2022-09-04T14:37:14.201501Z",
"structure_string": "Zn1 Si1 Tc2\n1.0\n-9.755085 -0.000001 -5.632100\n-6.132159 0.132397 -0.642990\n-5.358161 2.321596 -1.983595\nZn Si Tc\n1 1 2\ndirect\n0.500000 -0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Si\n0.789650 -0.000001 0.000000 Tc\n0.210350 -0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Si-Tc-Zn",
"density": 7.489523682771464,
"density_atomic": 0.062319616930325054,
"volume": 64.18524690984708,
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"formula_full": "Zn1 Si1 Tc2",
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{
"id": "jvasp-39096",
"created_at": "2022-09-04T14:37:42.689966Z",
"updated_at": "2022-09-04T14:37:42.689988Z",
"structure_string": "Si1 Tc2 W1\n1.0\n0.000000 3.059258 3.059258\n3.059258 -0.000000 3.059258\n3.059258 3.059258 0.000000\nSi Tc W\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n0.750001 0.750001 0.750001 W\n",
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"elements": [
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"density": 11.829098363695104,
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"volume": 57.26355536033799,
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"formula_full": "Si1 Tc2 W1",
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"spacegroup": 225
},
{
"id": "jvasp-41585",
"created_at": "2022-09-04T14:37:41.241880Z",
"updated_at": "2022-09-04T14:37:41.241900Z",
"structure_string": "V1 Si1 Tc2\n1.0\n0.000000 2.998537 2.998537\n2.998537 -0.000000 2.998537\n2.998537 2.998537 0.000000\nV Si Tc\n1 1 2\ndirect\n0.750001 0.750001 0.750001 V\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.500001 0.500001 0.500001 Tc\n",
"nsites": 4,
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"elements": [
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"Tc"
],
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"density": 8.469664296924124,
"density_atomic": 0.07418255022765027,
"volume": 53.92103652037927,
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"formula_full": "V1 Si1 Tc2",
"formula_reduced": "VSiTc2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-23429",
"created_at": "2022-09-04T14:37:38.692202Z",
"updated_at": "2022-09-04T14:37:38.692231Z",
"structure_string": "U4 Tc7 Si6\n1.0\n6.723580 0.000000 -2.377145\n-3.361790 5.822790 -2.377145\n-0.000000 -0.000000 7.131434\nU Tc Si\n4 7 6\ndirect\n0.500000 0.500000 0.500000 U\n-0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 -0.000000 0.000000 U\n0.500000 0.750000 0.250001 Tc\n0.250000 0.500000 0.750000 Tc\n0.000000 0.000000 0.000000 Tc\n0.500000 0.250000 0.750000 Tc\n-0.000000 0.690300 0.690300 Tc\n0.750000 0.500000 0.250001 Tc\n-0.000000 0.309700 0.309700 Tc\n0.309700 0.000000 0.309700 Si\n0.690300 0.000000 0.690300 Si\n0.690300 0.690300 0.000001 Si\n0.309700 0.309700 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Si-Tc-U",
"density": 10.745074148574316,
"density_atomic": 0.060889211485606116,
"volume": 279.1956010798187,
"volume_molar": 9.89032476044398,
"formula_full": "U4 Tc7 Si6",
"formula_reduced": "U4Si6Tc7",
"formula_anonymous": "A4B6C7",
"energy_above_hull": 5.929574476470588,
"spacegroup": 71
},
{
"id": "jvasp-39669",
"created_at": "2022-09-04T14:37:49.212110Z",
"updated_at": "2022-09-04T14:37:49.212134Z",
"structure_string": "Ti1 Si1 Tc2\n1.0\n0.000000 3.038075 3.038075\n3.038075 -0.000000 3.038075\n3.038075 3.038075 0.000000\nTi Si Tc\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.499999 0.499999 0.499999 Tc\n",
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"volume": 56.08225509633334,
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"formula_full": "Ti1 Si1 Tc2",
"formula_reduced": "TiSiTc2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-16049",
"created_at": "2022-09-04T14:35:41.777485Z",
"updated_at": "2022-09-04T14:35:41.777513Z",
"structure_string": "Th1 Si2 Tc2\n1.0\n3.993326 -0.000000 -1.533110\n-0.588589 3.949711 -1.533110\n-0.066704 -0.077381 5.793562\nTh Si Tc\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.630678 0.630677 0.261354 Si\n0.369324 0.369323 0.738646 Si\n0.750001 0.250000 0.500000 Tc\n0.250001 0.750000 0.500000 Tc\n",
"nsites": 5,
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"volume": 90.43137730032635,
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"formula_full": "Th1 Si2 Tc2",
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{
"id": "jvasp-91598",
"created_at": "2022-09-04T14:35:58.354460Z",
"updated_at": "2022-09-04T14:35:58.354492Z",
"structure_string": "Si4 Tc4\n1.0\n4.795216 0.000000 0.000000\n-0.000000 4.795216 -0.000000\n-0.000000 0.000000 4.795216\nSi Tc\n4 4\ndirect\n0.655787 0.155786 0.344214 Si\n0.155786 0.344214 0.655787 Si\n0.344214 0.655787 0.155786 Si\n0.844215 0.844215 0.844215 Si\n0.366436 0.866437 0.633564 Tc\n0.866437 0.633564 0.366436 Tc\n0.633564 0.366436 0.866437 Tc\n0.133564 0.133564 0.133564 Tc\n",
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"formula_full": "Si4 Tc4",
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{
"id": "jvasp-39093",
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"structure_string": "Si2 Tc6\n1.0\n2.707131 -4.688888 -0.000000\n2.707131 4.688888 0.000000\n0.000000 -0.000000 4.421520\nSi Tc\n2 6\ndirect\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n0.170784 0.341568 0.250000 Tc\n0.658432 0.829215 0.250000 Tc\n0.170784 0.829215 0.250000 Tc\n0.829215 0.658432 0.750000 Tc\n0.341568 0.170784 0.750000 Tc\n0.829215 0.170784 0.750000 Tc\n",
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}
]
}