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{
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{
"id": "jvasp-30150",
"created_at": "2022-09-04T14:36:47.440319Z",
"updated_at": "2022-09-04T14:36:47.440341Z",
"structure_string": "Ti6 V4 O18\n1.0\n10.091183 2.560396 -2.789716\n-10.091183 2.560396 2.789716\n-0.200777 0.000000 6.874056\nTi V O\n6 4 18\ndirect\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.893877 0.257475 0.433650 Ti\n0.257475 0.893877 0.066350 Ti\n0.106124 0.742526 0.566351 Ti\n0.742526 0.106125 0.933650 Ti\n0.390910 0.516046 0.081137 V\n0.516046 0.390910 0.418864 V\n0.483956 0.609090 0.581137 V\n0.609090 0.483956 0.918864 V\n0.329502 0.385685 0.864618 O\n0.206402 0.773119 0.348894 O\n0.773119 0.206402 0.151106 O\n0.793600 0.226882 0.651107 O\n0.226882 0.793600 0.848894 O\n0.670499 0.614317 0.135383 O\n0.614317 0.670499 0.364617 O\n0.385685 0.329503 0.635383 O\n0.986155 0.188442 0.995590 O\n0.743265 0.456757 0.523426 O\n0.543245 0.256736 0.023426 O\n0.256736 0.543245 0.476574 O\n0.812617 0.812617 0.750000 O\n0.188442 0.986155 0.504411 O\n0.013847 0.811560 0.004411 O\n0.811559 0.013847 0.495589 O\n0.456757 0.743266 0.976574 O\n0.187385 0.187385 0.250000 O\n",
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{
"id": "jvasp-103322",
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"structure_string": "Ti6 Te2\n1.0\n5.806617 0.000000 0.000000\n-2.903309 5.028677 -0.000000\n0.000000 -0.000000 4.853667\nTi Te\n6 2\ndirect\n0.159763 0.319524 0.250000 Ti\n0.680476 0.840238 0.250000 Ti\n0.159763 0.840238 0.250000 Ti\n0.840238 0.680476 0.750000 Ti\n0.319524 0.159763 0.750000 Ti\n0.840238 0.159763 0.750000 Ti\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
"nsites": 8,
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{
"id": "jvasp-23520",
"created_at": "2022-09-04T14:37:33.140767Z",
"updated_at": "2022-09-04T14:37:33.140787Z",
"structure_string": "Ti6 Sn2 C4\n1.0\n1.576335 -2.730292 -0.000000\n1.576335 2.730292 0.000000\n0.000000 -0.000000 18.697634\nTi Sn C\n6 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333335 0.666668 0.875523 Ti\n0.333335 0.666668 0.624477 Ti\n0.000000 0.000000 0.500000 Ti\n0.666668 0.333335 0.375523 Ti\n0.666668 0.333335 0.124477 Ti\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.333335 0.666668 0.068447 C\n0.666668 0.333335 0.931553 C\n0.666668 0.333335 0.568447 C\n0.333335 0.666668 0.431553 C\n",
"nsites": 12,
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"elements": [
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"density": 5.90847390163959,
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"volume": 160.94380516816597,
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"formula_full": "Ti6 Sn2 C4",
"formula_reduced": "Ti3SnC2",
"formula_anonymous": "AB2C3",
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"spacegroup": 194
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{
"id": "jvasp-17935",
"created_at": "2022-09-04T14:37:28.185757Z",
"updated_at": "2022-09-04T14:37:28.185785Z",
"structure_string": "Ti6 Sn2\n1.0\n2.946287 -5.103119 0.000000\n2.946287 5.103119 -0.000000\n0.000000 0.000000 4.752822\nTi Sn\n6 2\ndirect\n0.673410 0.836706 0.750000 Ti\n0.836706 0.673410 0.250000 Ti\n0.326591 0.163295 0.250000 Ti\n0.163295 0.326591 0.750000 Ti\n0.163295 0.836706 0.750000 Ti\n0.836706 0.163295 0.250000 Ti\n0.666668 0.333334 0.750000 Sn\n0.333334 0.666668 0.250000 Sn\n",
"nsites": 8,
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"elements": [
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"volume": 142.9197640758402,
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"spacegroup": 194
},
{
"id": "jvasp-91528",
"created_at": "2022-09-04T14:36:16.026261Z",
"updated_at": "2022-09-04T14:36:16.026287Z",
"structure_string": "Ti6 Sn2\n1.0\n-0.000000 -0.000000 -4.742635\n-5.745534 -0.000000 -0.000000\n2.872766 5.240789 0.000000\nTi Sn\n6 2\ndirect\n0.750001 0.823401 0.646804 Ti\n0.250000 0.176598 0.353196 Ti\n0.750001 0.833357 0.146357 Ti\n0.250000 0.686999 0.853643 Ti\n0.250000 0.166642 0.853643 Ti\n0.750001 0.312999 0.146357 Ti\n0.750001 0.332666 0.665334 Sn\n0.250000 0.667333 0.334666 Sn\n",
"nsites": 8,
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"elements": [
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"volume": 142.80610560238821,
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"formula_full": "Ti6 Sn2",
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"spacegroup": 63
},
{
"id": "jvasp-21703",
"created_at": "2022-09-04T14:38:36.415878Z",
"updated_at": "2022-09-04T14:38:36.415898Z",
"structure_string": "Ti6 Si6 Ru6\n1.0\n5.840039 0.000000 -2.859786\n-1.662578 6.014109 -3.395191\n0.000875 -0.020359 7.394721\nTi Si Ru\n6 6 6\ndirect\n0.045061 0.026068 0.552133 Ti\n0.100732 0.554671 0.609341 Ti\n0.920617 0.753351 0.006703 Ti\n0.491391 0.445329 0.390659 Ti\n0.492926 0.973932 0.447866 Ti\n0.913913 0.246649 0.993296 Ti\n0.538638 0.781865 0.063729 Si\n0.474908 0.218135 0.936270 Si\n0.827412 0.338705 0.664996 Si\n0.162415 0.661294 0.335003 Si\n0.162415 0.173708 0.335002 Si\n0.827412 0.826292 0.664997 Si\n0.496880 0.408910 0.746913 Ru\n0.245327 0.500000 -0.000000 Ru\n0.245328 -0.000000 -0.000000 Ru\n0.496881 0.838000 0.746913 Ru\n0.749967 0.591090 0.253086 Ru\n0.749968 0.162000 0.253086 Ru\n",
"nsites": 18,
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"elements": [
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"density": 6.8035009997627665,
"density_atomic": 0.06943463236966663,
"volume": 259.2366285482563,
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"formula_full": "Ti6 Si6 Ru6",
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"spacegroup": 46
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{
"id": "jvasp-121988",
"created_at": "2022-09-04T14:38:54.420453Z",
"updated_at": "2022-09-04T14:38:54.420480Z",
"structure_string": "Ti6 Si6 Os6\n1.0\n6.245186 -0.002975 -3.985783\n-1.574321 5.633730 -4.546583\n0.007518 0.002975 7.408695\nTi Si Os\n6 6 6\ndirect\n0.445770 0.401719 0.455950 Ti\n0.554231 0.010179 0.955949 Ti\n0.026122 0.006827 0.480705 Ti\n0.973879 0.454583 0.980706 Ti\n0.246892 0.579769 0.832878 Ti\n0.753110 0.585987 0.332879 Ti\n0.338723 0.337370 0.010805 Si\n0.661278 0.672082 0.998648 Si\n0.826566 0.337370 0.498649 Si\n0.173435 0.672082 0.510804 Si\n0.782979 0.025634 0.742656 Si\n0.217022 0.959677 0.242656 Si\n0.000000 0.255875 0.255875 Os\n0.500000 0.255875 0.755876 Os\n0.408931 0.748426 0.411988 Os\n0.591070 0.003058 0.339496 Os\n0.836439 0.748426 0.839496 Os\n0.163562 0.003057 0.911987 Os\n",
"nsites": 18,
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"elements": [
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"density": 10.164860936658492,
"density_atomic": 0.06899126357390574,
"volume": 260.9025993663357,
"volume_molar": 8.728845433522002,
"formula_full": "Ti6 Si6 Os6",
"formula_reduced": "TiSiOs",
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"spacegroup": 46
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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",
"nsites": 12,
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"formula_full": "Ti6 Si2 C4",
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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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"formula_full": "Ti6 Si2 B1",
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"formula_anonymous": "AB2C6",
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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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{
"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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"volume": 303.6519347796242,
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{
"id": "jvasp-19703",
"created_at": "2022-09-04T14:37:55.862099Z",
"updated_at": "2022-09-04T14:37:55.862120Z",
"structure_string": "Ti6 Sb2\n1.0\n5.211058 0.000000 -0.000000\n0.000000 5.211058 -0.000000\n0.000000 0.000000 5.211058\nTi Sb\n6 2\ndirect\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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"spacegroup": 223
}
]
}