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{
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{
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"structure_string": "Ti5 Se4\n1.0\n3.389435 0.000000 0.869274\n1.694717 6.859177 0.434637\n-0.009279 -0.000000 7.078785\nTi Se\n5 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.306772 0.065217 0.321238 Ti\n0.628010 0.678762 0.065217 Ti\n0.371989 0.321238 0.934783 Ti\n0.693227 0.934783 0.678762 Ti\n0.057392 0.215543 0.669673 Se\n0.727063 0.330328 0.215543 Se\n0.272936 0.669673 0.784458 Se\n0.942607 0.784457 0.330328 Se\n",
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{
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"created_at": "2022-09-04T14:38:14.531426Z",
"updated_at": "2022-09-04T14:38:14.531442Z",
"structure_string": "Ti1 Se2\n1.0\n1.773843 -3.072387 -0.000000\n1.773843 3.072387 0.000000\n0.000000 -0.000000 6.069541\nTi Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333332 0.666666 0.253579 Se\n0.666666 0.333332 0.746421 Se\n",
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"volume": 66.1571735454107,
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"spacegroup": 164
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{
"id": "jvasp-123717",
"created_at": "2022-09-04T14:38:55.380089Z",
"updated_at": "2022-09-04T14:38:55.380126Z",
"structure_string": "Ti1 Se2\n1.0\n1.766089 -3.070102 0.009335\n1.775743 3.075676 0.000000\n-0.019571 0.011299 6.083307\nTi Se\n1 2\ndirect\n-0.000000 0.333345 0.166667 Ti\n0.666872 0.666764 0.421079 Se\n0.333127 -0.000108 0.912256 Se\n",
"nsites": 3,
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"volume": 66.20920987009579,
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"formula_full": "Ti1 Se2",
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"spacegroup": 164
},
{
"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",
"nsites": 4,
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"volume": 69.48271223924766,
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"formula_full": "Ti2 Se2",
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"spacegroup": 194
},
{
"id": "jvasp-22394",
"created_at": "2022-09-04T14:38:18.102089Z",
"updated_at": "2022-09-04T14:38:18.102113Z",
"structure_string": "Ti6 Se8\n1.0\n4.947741 -8.569740 0.000000\n4.947741 8.569740 -0.000000\n-0.000000 -0.000000 3.580729\nTi Se\n6 8\ndirect\n0.359152 0.870478 0.750000 Ti\n0.488674 0.359152 0.250000 Ti\n0.870478 0.511325 0.250000 Ti\n0.129521 0.488674 0.750000 Ti\n0.511326 0.640848 0.750000 Ti\n0.640848 0.129521 0.250000 Ti\n0.049690 0.699614 0.750000 Se\n0.350075 0.049690 0.250000 Se\n0.699613 0.649924 0.250000 Se\n0.300386 0.350075 0.750000 Se\n0.649924 0.950310 0.750000 Se\n0.950310 0.300386 0.250000 Se\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"formula_full": "Ti6 Se8",
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"spacegroup": 176
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{
"id": "jvasp-108064",
"created_at": "2022-09-04T14:35:53.272160Z",
"updated_at": "2022-09-04T14:35:53.272185Z",
"structure_string": "Ti3 Se1\n1.0\n3.200137 0.000000 0.000000\n-1.600068 2.771400 0.000000\n0.000000 0.000000 7.895255\nTi Se\n3 1\ndirect\n0.666667 0.333333 0.229995 Ti\n0.666667 0.333333 0.770005 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 -0.000000 Se\n",
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"formula_full": "Ti3 Se1",
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"spacegroup": 187
},
{
"id": "jvasp-90497",
"created_at": "2022-09-04T14:36:14.438299Z",
"updated_at": "2022-09-04T14:36:14.438315Z",
"structure_string": "Ti4 Se4\n1.0\n3.492616 0.000000 0.000000\n-0.000000 6.255603 0.000000\n0.000000 0.000000 6.468971\nTi Se\n4 4\ndirect\n0.250000 0.693518 0.506474 Ti\n0.250000 0.806482 0.006474 Ti\n0.750001 0.306482 0.493526 Ti\n0.750001 0.193518 0.993526 Ti\n0.750001 0.919141 0.283658 Se\n0.250000 0.080859 0.716342 Se\n0.250000 0.419141 0.216342 Se\n0.750001 0.580859 0.783658 Se\n",
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"formula_full": "Ti4 Se4",
"formula_reduced": "TiSe",
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"energy_above_hull": 1.1590408499999998,
"spacegroup": 62
},
{
"id": "jvasp-329",
"created_at": "2022-09-04T14:36:17.011807Z",
"updated_at": "2022-09-04T14:36:17.011838Z",
"structure_string": "Ti2 Se2\n1.0\n4.165753 0.000000 0.000000\n0.000000 4.165753 0.000000\n0.000000 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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"spacegroup": 129
},
{
"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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},
{
"id": "jvasp-18243",
"created_at": "2022-09-04T14:38:08.969589Z",
"updated_at": "2022-09-04T14:38:08.969604Z",
"structure_string": "Ti2 Si2\n1.0\n-3.642767 0.000000 0.000000\n-1.821383 -3.830066 -2.120275\n-1.821383 -3.830066 2.120275\nTi Si\n2 2\ndirect\n0.499999 0.449262 0.550739 Ti\n-0.000001 0.949274 0.050727 Ti\n0.750000 0.699232 0.800767 Si\n0.249998 0.199234 0.300769 Si\n",
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{
"id": "jvasp-102572",
"created_at": "2022-09-04T14:36:51.787492Z",
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"structure_string": "Ti6 Si2\n1.0\n5.624652 -0.000000 0.000000\n-2.812326 4.871092 0.000000\n-0.000000 -0.000000 4.524186\nTi Si\n6 2\ndirect\n0.171028 0.342057 0.250000 Ti\n0.657942 0.828971 0.250000 Ti\n0.171028 0.828971 0.250000 Ti\n0.828970 0.657943 0.750001 Ti\n0.342057 0.171028 0.750001 Ti\n0.828971 0.171028 0.750001 Ti\n0.666666 0.333333 0.250000 Si\n0.333332 0.666666 0.750001 Si\n",
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"formula_full": "Ti6 Si2",
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