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{
"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",
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{
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"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",
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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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"density_atomic": 0.06985245632810444,
"volume": 57.26355536033799,
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"formula_full": "Si1 Tc2 W1",
"formula_reduced": "SiTc2W",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"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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"density": 7.489523682771464,
"density_atomic": 0.062319616930325054,
"volume": 64.18524690984708,
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"formula_full": "Zn1 Si1 Tc2",
"formula_reduced": "ZnSiTc2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2303455000000003,
"spacegroup": 71
},
{
"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,
"volume_molar": 17.191014271345146,
"formula_full": "Si1 Te2",
"formula_reduced": "SiTe2",
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"spacegroup": 164
},
{
"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",
"nsites": 6,
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"elements": [
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"chemical_system": "Si-Te-Th",
"density": 7.939043520226529,
"density_atomic": 0.03699288038758247,
"volume": 162.1933717281999,
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"formula_full": "Th2 Si2 Te2",
"formula_reduced": "ThSiTe",
"formula_anonymous": "ABC",
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"spacegroup": 139
},
{
"id": "jvasp-98092",
"created_at": "2022-09-04T14:35:53.694121Z",
"updated_at": "2022-09-04T14:35:53.694149Z",
"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",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Si",
"Te"
],
"chemical_system": "Si-Te-Tl",
"density": 7.041479412923173,
"density_atomic": 0.028986640636196548,
"volume": 965.9622289943976,
"volume_molar": 20.77557325659863,
"formula_full": "Tl12 Si4 Te12",
"formula_reduced": "Tl3SiTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.6044370999999997,
"spacegroup": 2
},
{
"id": "jvasp-17551",
"created_at": "2022-09-04T14:38:31.097530Z",
"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",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Si-Te-Zr",
"density": 6.014642313479794,
"density_atomic": 0.04400926976727657,
"volume": 136.33491379721428,
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"formula_full": "Zr2 Si2 Te2",
"formula_reduced": "ZrSiTe",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-15081",
"created_at": "2022-09-04T14:35:44.213333Z",
"updated_at": "2022-09-04T14:35:44.213355Z",
"structure_string": "Th2 Si4\n1.0\n4.000534 0.000000 -1.105755\n-0.305632 3.988842 -1.105755\n0.022904 0.024726 7.872552\nTh Si\n2 4\ndirect\n0.124999 0.375000 0.750000 Th\n0.874999 0.625000 0.250001 Th\n0.541892 0.791892 0.583785 Si\n0.291892 0.041892 0.083785 Si\n0.458107 0.208108 0.416216 Si\n0.708107 0.958108 0.916216 Si\n",
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"density_atomic": 0.04767770260989097,
"volume": 125.84498982875216,
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"formula_full": "Th2 Si4",
"formula_reduced": "ThSi2",
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"spacegroup": 141
},
{
"id": "jvasp-18017",
"created_at": "2022-09-04T14:38:16.619463Z",
"updated_at": "2022-09-04T14:38:16.619487Z",
"structure_string": "Th4 Si4\n1.0\n4.195734 -0.000000 0.000000\n-0.000000 5.930512 0.000000\n0.000000 0.000000 7.959194\nTh Si\n4 4\ndirect\n0.250000 0.125442 0.179938 Th\n0.749999 0.874557 0.820061 Th\n0.749999 0.625442 0.320062 Th\n0.250000 0.374557 0.679938 Th\n0.250000 0.632334 0.039623 Si\n0.749999 0.367665 0.960377 Si\n0.749999 0.132334 0.460377 Si\n0.250000 0.867665 0.539623 Si\n",
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"formula_full": "Th4 Si4",
"formula_reduced": "ThSi",
"formula_anonymous": "AB",
"energy_above_hull": 1.8381671,
"spacegroup": 62
},
{
"id": "jvasp-13887",
"created_at": "2022-09-04T14:36:17.045101Z",
"updated_at": "2022-09-04T14:36:17.045126Z",
"structure_string": "Th6 Si4\n1.0\n9.495840 0.000000 -0.000000\n0.000000 9.495840 -0.000000\n0.000000 0.000000 3.398004\nTh Si\n6 4\ndirect\n0.793194 0.706806 0.499999 Th\n0.293194 0.793194 0.499999 Th\n0.206806 0.293194 0.499999 Th\n0.706806 0.206806 0.499999 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Th\n0.084966 0.584966 0.499999 Si\n0.584966 0.915034 0.499999 Si\n0.415034 0.084966 0.499999 Si\n0.915034 0.415034 0.499999 Si\n",
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"volume": 306.40134156833795,
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"formula_full": "Th6 Si4",
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},
{
"id": "jvasp-15816",
"created_at": "2022-09-04T14:36:16.860327Z",
"updated_at": "2022-09-04T14:36:16.860352Z",
"structure_string": "Th1 Si2\n1.0\n2.084033 -3.609652 0.000000\n2.084033 3.609652 -0.000000\n-0.000000 -0.000000 4.167952\nTh Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.666666 0.333332 0.500000 Si\n0.333332 0.666666 0.500000 Si\n",
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}
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}