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{
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{
"id": "jvasp-94970",
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"updated_at": "2022-09-04T14:35:53.437444Z",
"structure_string": "Ti2 H2 O3\n1.0\n-1.557061 -2.696454 0.000072\n-1.556667 2.696228 0.000000\n0.000857 0.000494 -8.804272\nTi H O\n2 2 3\ndirect\n0.666570 0.333285 0.876987 Ti\n0.333429 0.666714 0.123013 Ti\n0.333077 0.666538 0.631706 H\n0.666921 0.333462 0.368294 H\n0.333128 0.666564 0.744582 O\n0.666870 0.333435 0.255418 O\n0.000000 0.000000 0.000000 O\n",
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{
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"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",
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{
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"structure_string": "Ti2 H1 C1\n1.0\n2.953065 -0.002467 4.189695\n1.326353 2.638445 4.189695\n-0.004005 -0.002467 5.125829\nTi H C\n2 1 1\ndirect\n0.244182 0.244180 0.244183 Ti\n0.755819 0.755816 0.755822 Ti\n0.000000 0.000000 0.000000 H\n0.500000 0.499998 0.500002 C\n",
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"formula_full": "Ti2 H1 C1",
"formula_reduced": "Ti2HC",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-10315",
"created_at": "2022-09-04T14:37:13.446463Z",
"updated_at": "2022-09-04T14:37:13.446498Z",
"structure_string": "Ti2 Ge4 O12\n1.0\n5.438693 0.059982 1.284793\n1.503234 6.527871 0.765067\n0.163663 0.002784 6.740278\nTi Ge O\n2 4 12\ndirect\n0.749999 0.898650 0.101350 Ti\n0.249999 0.101349 0.898650 Ti\n0.753413 0.380645 0.207601 Ge\n0.746585 0.792399 0.619355 Ge\n0.246585 0.619354 0.792400 Ge\n0.253413 0.207600 0.380645 Ge\n0.626672 0.962901 0.825076 O\n0.873326 0.174925 0.037099 O\n0.746536 0.628949 0.086552 O\n0.753462 0.913447 0.371052 O\n0.253463 0.371051 0.913448 O\n0.565604 0.605120 0.663771 O\n-0.065605 0.336229 0.394880 O\n0.126672 0.825074 0.962902 O\n0.065604 0.663770 0.605121 O\n0.434394 0.394880 0.336230 O\n0.246536 0.086552 0.628949 O\n0.373326 0.037098 0.174925 O\n",
"nsites": 18,
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"elements": [
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"Ge",
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"density": 4.046272519127798,
"density_atomic": 0.07584644990940607,
"volume": 237.32158883507262,
"volume_molar": 7.939911185286953,
"formula_full": "Ti2 Ge4 O12",
"formula_reduced": "Ti(GeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.3720945814814813,
"spacegroup": 15
},
{
"id": "jvasp-93952",
"created_at": "2022-09-04T14:36:12.696426Z",
"updated_at": "2022-09-04T14:36:12.696458Z",
"structure_string": "Ti2 Ge4\n1.0\n4.929906 -0.020213 -1.258881\n-2.917125 3.974262 -1.258881\n-0.031823 -0.062514 5.044648\nTi Ge\n2 4\ndirect\n0.875001 0.125001 0.250001 Ti\n0.125000 0.875000 0.750001 Ti\n0.204493 0.454493 0.908985 Ge\n0.795508 0.545508 0.091017 Ge\n0.454493 0.204493 0.408984 Ge\n0.545508 0.795508 0.591017 Ge\n",
"nsites": 6,
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"volume": 97.76344778123695,
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"formula_full": "Ti2 Ge4",
"formula_reduced": "TiGe2",
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"spacegroup": 70
},
{
"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",
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"volume": 485.87206081826247,
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"formula_full": "Ti2 Ge2 Te12",
"formula_reduced": "TiGeTe6",
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"spacegroup": 12
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{
"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",
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"formula_reduced": "TiGeSb",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-30404",
"created_at": "2022-09-04T14:37:59.750604Z",
"updated_at": "2022-09-04T14:37:59.750633Z",
"structure_string": "Ti2 Ge2 O6\n1.0\n7.044580 0.738110 0.499128\n4.774487 5.232131 0.499129\n4.774487 2.411767 4.669872\nTi Ge O\n2 2 6\ndirect\n0.162122 0.162122 0.162122 Ti\n0.837878 0.837878 0.837878 Ti\n0.393945 0.393944 0.393945 Ge\n0.606056 0.606056 0.606056 Ge\n0.102503 0.786806 0.445451 O\n0.445451 0.102503 0.786806 O\n0.786806 0.445450 0.102503 O\n0.213194 0.554550 0.897497 O\n0.554550 0.897497 0.213194 O\n0.897498 0.213194 0.554550 O\n",
"nsites": 10,
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"density_atomic": 0.07031186072983672,
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"formula_full": "Ti2 Ge2 O6",
"formula_reduced": "TiGeO3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-36228",
"created_at": "2022-09-04T14:36:52.828663Z",
"updated_at": "2022-09-04T14:36:52.828689Z",
"structure_string": "Ti2 Ge1\n1.0\n3.096603 3.096603 0.000000\n3.096603 0.000000 -3.096603\n-0.000000 3.096603 -3.096603\nTi Ge\n2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Ge\n",
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"spacegroup": 216
},
{
"id": "jvasp-52566",
"created_at": "2022-09-04T14:35:44.555589Z",
"updated_at": "2022-09-04T14:35:44.555608Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n5.018960 -0.007570 0.008081\n-2.501893 5.049460 0.025251\n-0.014444 -2.443467 6.579067\nTi Ga O\n2 4 10\ndirect\n0.997716 0.997812 0.498379 Ti\n0.997689 0.997796 0.998377 Ti\n0.635540 0.274118 0.727100 Ga\n0.636185 0.274121 0.227098 Ga\n0.359162 0.721388 0.769789 Ga\n0.359818 0.721378 0.269786 Ga\n0.417369 0.171040 0.949314 O\n0.751292 0.171057 0.449318 O\n0.337095 0.365577 0.646101 O\n0.969264 0.629987 0.850787 O\n0.026086 0.365564 0.146107 O\n0.658337 0.629993 0.350790 O\n0.244258 0.824625 0.547619 O\n0.800094 -0.002195 0.748453 O\n0.577982 0.824605 0.047617 O\n0.195326 0.997788 0.248453 O\n",
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"formula_full": "Ti2 Ga4 O10",
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{
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"created_at": "2022-09-04T14:38:10.052517Z",
"updated_at": "2022-09-04T14:38:10.052547Z",
"structure_string": "Ti2 Ga2 Pt2\n1.0\n2.205985 -3.820878 -0.000000\n2.205985 3.820878 0.000000\n-0.000000 0.000000 5.491922\nTi Ga Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333332 0.666666 0.250000 Ga\n0.666666 0.333332 0.750000 Ga\n0.333332 0.666666 0.750000 Pt\n0.666666 0.333332 0.250000 Pt\n",
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{
"id": "jvasp-35323",
"created_at": "2022-09-04T14:37:33.940844Z",
"updated_at": "2022-09-04T14:37:33.940869Z",
"structure_string": "Ti2 Ga2 Pd2\n1.0\n2.216643 -3.839337 0.000000\n2.216643 3.839337 0.000000\n-0.000000 -0.000000 5.395504\nTi Ga Pd\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333332 0.666667 0.749999 Ga\n0.666667 0.333332 0.250000 Ga\n0.333332 0.666667 0.250000 Pd\n0.666667 0.333332 0.749999 Pd\n",
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}
]
}