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{
"id": "jvasp-115322",
"created_at": "2022-09-04T14:38:46.081287Z",
"updated_at": "2022-09-04T14:38:46.081302Z",
"structure_string": "Ti2 S1 O2\n1.0\n3.435385 -0.000000 0.000000\n-1.717693 2.975131 -0.000000\n-0.000000 -0.000000 6.058991\nTi S O\n2 1 2\ndirect\n0.666668 0.333333 0.788633 Ti\n0.333334 0.666666 0.211368 Ti\n0.000000 0.000000 0.500000 S\n0.666668 0.333333 0.133321 O\n0.333334 0.666666 0.866679 O\n",
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{
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{
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"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",
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{
"id": "jvasp-13009",
"created_at": "2022-09-04T14:37:02.256807Z",
"updated_at": "2022-09-04T14:37:02.256833Z",
"structure_string": "Ti2 Se4 O12\n1.0\n0.000000 4.777029 -0.094528\n8.375137 0.000000 0.000000\n0.000000 -2.410280 -6.310055\nTi Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500001 Ti\n0.500000 0.000000 0.000000 Ti\n0.126514 0.641391 0.828462 Se\n0.873487 0.141391 0.671539 Se\n0.873487 0.358609 0.171539 Se\n0.126514 0.858610 0.328462 Se\n0.239756 0.838607 0.830429 O\n0.760245 0.338607 0.669573 O\n0.760244 0.161393 0.169572 O\n0.239756 0.661393 0.330428 O\n0.394110 0.547179 0.753560 O\n0.829839 0.843263 0.095060 O\n0.170161 0.343263 0.404941 O\n0.605891 0.452822 0.246441 O\n0.829839 0.656737 0.595060 O\n0.170162 0.156737 0.904941 O\n0.605891 0.047179 0.746441 O\n0.394110 0.952822 0.253560 O\n",
"nsites": 18,
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"elements": [
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"density": 3.9402267652377434,
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"volume": 254.36258124658355,
"volume_molar": 8.510040379688125,
"formula_full": "Ti2 Se4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-101687",
"created_at": "2022-09-04T14:36:49.057924Z",
"updated_at": "2022-09-04T14:36:49.057940Z",
"structure_string": "Ti3 Se2 S4\n1.0\n3.452714 0.000000 0.000000\n-1.726357 2.990138 0.000000\n-0.000000 -0.000000 17.652119\nTi Se S\n3 2 4\ndirect\n0.666666 0.333334 0.009709 Ti\n0.666666 0.333334 0.330035 Ti\n0.666666 0.333334 0.670768 Ti\n0.333333 0.666667 0.578322 Se\n0.333333 0.666667 0.917089 Se\n0.000000 0.000000 0.086365 S\n0.000000 0.000000 0.409738 S\n0.000000 0.000000 0.747744 S\n0.333333 0.666667 0.250231 S\n",
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"volume": 182.24208880402765,
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"formula_full": "Ti3 Se2 S4",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-16647",
"created_at": "2022-09-04T14:37:46.570875Z",
"updated_at": "2022-09-04T14:37:46.570896Z",
"structure_string": "Ti6 Si2 B1\n1.0\n3.390940 -5.873280 -0.000000\n3.390940 5.873280 0.000000\n-0.000000 -0.000000 3.327207\nTi Si B\n6 2 1\ndirect\n0.238711 0.238711 0.500000 Ti\n0.761290 0.000000 0.500000 Ti\n0.000000 0.761290 0.500000 Ti\n0.602099 0.602099 0.000000 Ti\n0.397901 0.000000 0.000000 Ti\n0.000000 0.397901 0.000000 Ti\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 B\n",
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"elements": [
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"density": 4.43779675309274,
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
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{
"id": "jvasp-90672",
"created_at": "2022-09-04T14:35:58.424858Z",
"updated_at": "2022-09-04T14:35:58.424890Z",
"structure_string": "Ti4 Si2 C2\n1.0\n-1.532498 -2.654344 0.000000\n-1.532498 2.654344 -0.000000\n0.000000 -0.000000 -12.850448\nTi Si C\n4 2 2\ndirect\n0.666668 0.333333 0.591494 Ti\n0.333333 0.666668 0.408506 Ti\n0.333333 0.666668 0.091494 Ti\n0.666668 0.333333 0.908506 Ti\n0.666673 0.333329 0.250000 Si\n0.333329 0.666673 0.750000 Si\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Ti4 Si2 C2",
"formula_reduced": "Ti2SiC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
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{
"id": "jvasp-21075",
"created_at": "2022-09-04T14:38:31.973976Z",
"updated_at": "2022-09-04T14:38:31.974002Z",
"structure_string": "Ti6 Si2 C4\n1.0\n1.541004 -2.669097 0.000000\n1.541004 2.669097 -0.000000\n-0.000000 -0.000000 17.744057\nTi Si C\n6 2 4\ndirect\n0.666666 0.333332 0.634854 Ti\n0.333332 0.666666 0.134854 Ti\n0.333332 0.666666 0.365146 Ti\n0.666666 0.333332 0.865146 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333332 0.666666 0.572379 C\n0.666666 0.333332 0.072379 C\n0.333332 0.666666 0.927621 C\n0.666666 0.333332 0.427621 C\n",
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"volume": 145.96577676759682,
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"formula_full": "Ti6 Si2 C4",
"formula_reduced": "Ti3SiC2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.787138933333333,
"spacegroup": 194
},
{
"id": "jvasp-36731",
"created_at": "2022-09-04T14:38:05.574280Z",
"updated_at": "2022-09-04T14:38:05.574305Z",
"structure_string": "Ti10 Si6 C2\n1.0\n3.742975 -6.483024 -0.000000\n3.742975 6.483024 0.000000\n-0.000000 -0.000000 5.203354\nTi Si C\n10 6 2\ndirect\n0.333334 0.666668 0.000000 Ti\n0.770034 0.000001 0.749999 Ti\n0.229966 0.229966 0.749999 Ti\n0.770035 0.770035 0.250000 Ti\n0.000001 0.770034 0.749999 Ti\n0.229966 0.000000 0.250000 Ti\n0.333334 0.666668 0.500000 Ti\n0.666668 0.333334 0.500000 Ti\n0.666668 0.333334 0.000000 Ti\n0.000000 0.229966 0.250000 Ti\n0.000001 0.594414 0.250000 Si\n0.000000 0.405587 0.749999 Si\n0.405587 0.405587 0.250000 Si\n0.594414 0.594414 0.749999 Si\n0.594414 0.000001 0.250000 Si\n0.405587 0.000000 0.749999 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Ti10 Si6 C2",
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{
"id": "jvasp-121797",
"created_at": "2022-09-04T14:38:55.386022Z",
"updated_at": "2022-09-04T14:38:55.386048Z",
"structure_string": "Ti4 Si4 Ir4\n1.0\n3.881154 0.000000 0.000000\n0.000000 6.279230 0.000000\n0.000000 0.000000 7.256737\nTi Si Ir\n4 4 4\ndirect\n0.250000 0.023255 0.820384 Ti\n0.250000 0.523255 0.679617 Ti\n0.749999 0.976745 0.179617 Ti\n0.749999 0.476745 0.320384 Ti\n0.250000 0.771217 0.376629 Si\n0.250000 0.271217 0.123371 Si\n0.749999 0.228783 0.623371 Si\n0.749999 0.728783 0.876629 Si\n0.250000 0.157419 0.437911 Ir\n0.250000 0.657419 0.062089 Ir\n0.749999 0.842581 0.562089 Ir\n0.749999 0.342581 0.937911 Ir\n",
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"volume": 176.85146020499488,
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"formula_full": "Ti4 Si4 Ir4",
"formula_reduced": "TiSiIr",
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"spacegroup": 62
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{
"id": "jvasp-110975",
"created_at": "2022-09-04T14:38:38.430729Z",
"updated_at": "2022-09-04T14:38:38.430757Z",
"structure_string": "Ti1 Si6 Mo2\n1.0\n4.706926 -0.006391 0.000000\n-2.327847 4.091006 0.000000\n0.000000 0.000000 6.503185\nTi Si Mo\n1 6 2\ndirect\n0.500000 0.500001 0.500000 Ti\n0.157145 0.842856 0.500000 Si\n0.161575 0.327023 0.168110 Si\n0.672977 0.838426 0.831891 Si\n0.842856 0.157145 0.500000 Si\n0.838425 0.672978 0.168110 Si\n0.327023 0.161576 0.831891 Si\n0.500000 0.000000 0.168225 Mo\n-0.000000 0.500001 0.831776 Mo\n",
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"formula_full": "Ti1 Si6 Mo2",
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{
"id": "jvasp-99920",
"created_at": "2022-09-04T14:36:45.459618Z",
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"structure_string": "Ti2 Si6 Mo1\n1.0\n4.748734 0.000684 0.000000\n-2.381744 4.108256 0.000000\n0.000000 0.000000 6.550207\nTi Si Mo\n2 6 1\ndirect\n0.499999 -0.000001 0.665952 Ti\n0.000001 0.500000 0.334049 Ti\n0.166705 0.833297 0.000000 Si\n0.157173 0.317256 0.667494 Si\n0.682744 0.842827 0.332506 Si\n0.833296 0.166703 0.000000 Si\n0.842827 0.682744 0.667494 Si\n0.317256 0.157173 0.332506 Si\n0.500000 0.500000 0.000000 Mo\n",
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"formula_full": "Ti2 Si6 Mo1",
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}