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{
"id": "jvasp-3078",
"created_at": "2022-09-04T14:37:03.645655Z",
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{
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{
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"structure_string": "Ti2 Sb2\n1.0\n1.908617 -3.305821 -0.000000\n1.908617 3.305821 -0.000000\n-0.000000 -0.000000 7.049966\nTi Sb\n2 2\ndirect\n0.333334 0.666668 0.250000 Ti\n0.666668 0.333334 0.750000 Ti\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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"elements": [
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{
"id": "jvasp-20425",
"created_at": "2022-09-04T14:38:35.428727Z",
"updated_at": "2022-09-04T14:38:35.428757Z",
"structure_string": "Ti2 Sb2\n1.0\n2.024891 -3.507213 0.000000\n2.024891 3.507213 -0.000000\n0.000000 0.000000 6.251538\nTi Sb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 4,
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"volume_molar": 13.368158139611353,
"formula_full": "Ti2 Sb2",
"formula_reduced": "TiSb",
"formula_anonymous": "AB",
"energy_above_hull": 1.5746872166666668,
"spacegroup": 194
},
{
"id": "jvasp-14786",
"created_at": "2022-09-04T14:38:32.658960Z",
"updated_at": "2022-09-04T14:38:32.658982Z",
"structure_string": "Ti2 Sb4\n1.0\n5.369656 -0.018149 -1.533102\n-3.060471 4.412149 -1.533102\n0.009538 0.018149 5.584221\nTi Sb\n2 4\ndirect\n0.750001 0.750000 0.000001 Ti\n0.250000 0.250000 0.000000 Ti\n0.847068 0.652934 0.500001 Sb\n0.347067 0.847067 0.194133 Sb\n0.152934 0.347067 0.500000 Sb\n0.652934 0.152934 0.805868 Sb\n",
"nsites": 6,
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"elements": [
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"volume": 132.2889859320951,
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"formula_full": "Ti2 Sb4",
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"spacegroup": 140
},
{
"id": "jvasp-18867",
"created_at": "2022-09-04T14:37:03.874611Z",
"updated_at": "2022-09-04T14:37:03.874628Z",
"structure_string": "Ti1 Sb1 Ru1\n1.0\n3.770755 -0.000000 2.177047\n1.256919 3.555102 2.177047\n-0.000000 -0.000000 4.354092\nTi Sb Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 3,
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"elements": [
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"Sb",
"Ru"
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"density": 7.701131827753602,
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"volume": 58.3684260658266,
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"formula_full": "Ti1 Sb1 Ru1",
"formula_reduced": "TiSbRu",
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"spacegroup": 216
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{
"id": "jvasp-28359",
"created_at": "2022-09-04T14:36:21.835350Z",
"updated_at": "2022-09-04T14:36:21.835370Z",
"structure_string": "Ti2 S2 Cl2\n1.0\n4.834351 -0.000021 -0.000012\n0.000020 7.159944 -0.045445\n0.000018 0.021372 3.430949\nTi S Cl\n2 2 2\ndirect\n0.500000 0.889177 -0.000016 Ti\n0.000001 0.110822 0.500016 Ti\n0.500001 0.132622 0.500038 S\n-0.000000 0.867377 -0.000039 S\n0.499999 0.644606 0.499924 Cl\n0.000001 0.355393 0.000076 Cl\n",
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"spacegroup": 59
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{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
"nsites": 18,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 2.340179546943284,
"density_atomic": 0.041093880552536696,
"volume": 438.02142211874593,
"volume_molar": 14.654592554969254,
"formula_full": "Ti2 S2 Cl12 O2",
"formula_reduced": "TiSCl6O",
"formula_anonymous": "ABCD6",
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"spacegroup": 2
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{
"id": "jvasp-79265",
"created_at": "2022-09-04T14:36:40.556651Z",
"updated_at": "2022-09-04T14:36:40.556676Z",
"structure_string": "Ti2 Se2\n1.0\n3.443290 -0.000000 -0.000000\n-1.721646 2.981977 0.000000\n-0.000000 0.000000 6.767042\nTi Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333332 0.666668 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"elements": [
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"volume": 69.48271223924766,
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"formula_full": "Ti2 Se2",
"formula_reduced": "TiSe",
"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-91592",
"created_at": "2022-09-04T14:36:12.035114Z",
"updated_at": "2022-09-04T14:36:12.035135Z",
"structure_string": "Ti4 Se4\n1.0\n-1.793557 -3.106532 0.000000\n1.793557 -3.106532 0.000000\n-0.000000 -2.071021 12.851041\nTi Se\n4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.084307 0.084307 0.747079 Ti\n0.915692 0.915692 0.252921 Ti\n0.208089 0.208089 0.375730 Se\n0.791910 0.791910 0.624270 Se\n0.375234 0.375234 0.874296 Se\n0.624765 0.624765 0.125704 Se\n",
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"volume": 143.20537527541705,
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"formula_full": "Ti4 Se4",
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{
"id": "jvasp-17184",
"created_at": "2022-09-04T14:37:41.971177Z",
"updated_at": "2022-09-04T14:37:41.971187Z",
"structure_string": "Ti2 Se2\n1.0\n4.165753 0.000000 0.000000\n-0.000000 4.165753 0.000000\n-0.000000 0.000000 5.429124\nTi Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.265607 Se\n0.500000 0.000000 0.734392 Se\n",
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{
"id": "jvasp-15849",
"created_at": "2022-09-04T14:38:29.785210Z",
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"structure_string": "Ti2 Se2\n1.0\n1.727832 -2.992693 0.000000\n1.727832 2.992693 0.000000\n0.000000 -0.000000 6.886765\nTi Se\n2 2\ndirect\n0.666666 0.333333 0.750001 Ti\n0.333333 0.666666 0.250000 Ti\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
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}