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{
"id": "jvasp-59036",
"created_at": "2022-09-04T14:38:30.496632Z",
"updated_at": "2022-09-04T14:38:30.496653Z",
"structure_string": "Ti2 Nb6 O12\n1.0\n6.419275 0.001303 1.921890\n1.431140 6.257710 1.921890\n0.001634 0.001303 6.700803\nTi Nb O\n2 6 12\ndirect\n0.726333 0.726332 0.726333 Ti\n0.273667 0.273667 0.273667 Ti\n0.296387 0.881390 0.055925 Nb\n0.881391 0.055925 0.296387 Nb\n0.703613 0.118609 0.944074 Nb\n0.944075 0.703613 0.118609 Nb\n0.118609 0.944074 0.703613 Nb\n0.055925 0.296387 0.881390 Nb\n0.798254 0.033781 0.647859 O\n0.966219 0.352141 0.201746 O\n0.569676 0.171119 0.260580 O\n0.647859 0.798254 0.033782 O\n0.033781 0.647858 0.798254 O\n0.739420 0.430323 0.828880 O\n0.828881 0.739420 0.430324 O\n0.430324 0.828880 0.739420 O\n0.260580 0.569676 0.171119 O\n0.171119 0.260579 0.569676 O\n0.201746 0.966218 0.352141 O\n0.352141 0.201745 0.966218 O\n",
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{
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"structure_string": "Ti5 Nb1 O12\n1.0\n-4.668105 4.668105 2.997489\n0.010920 4.678158 -2.996125\n-4.678158 -0.010920 -2.996125\nTi Nb O\n5 1 12\ndirect\n0.836936 0.661313 0.661313 Ti\n0.674306 0.337811 0.337811 Ti\n0.325696 0.662189 0.662189 Ti\n0.163066 0.338687 0.338687 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Nb\n0.669796 0.631225 0.029210 O\n0.000001 0.303860 0.696139 O\n0.371238 0.433628 0.433628 O\n0.033748 0.768963 0.768963 O\n0.704954 0.102421 0.102421 O\n0.966254 0.231036 0.231036 O\n0.295048 0.897579 0.897579 O\n0.330206 0.970789 0.368775 O\n0.330206 0.368775 0.970789 O\n0.669796 0.029210 0.631225 O\n0.628764 0.566371 0.566371 O\n0.000001 0.696139 0.303860 O\n",
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"formula_full": "Ti5 Nb1 O12",
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{
"id": "jvasp-81302",
"created_at": "2022-09-04T14:37:15.825682Z",
"updated_at": "2022-09-04T14:37:15.825708Z",
"structure_string": "Ti2 Nb1 Pt1\n1.0\n-12.054116 2.241025 -3.299869\n-8.335305 0.959040 0.030877\n-7.389271 3.634831 -1.607703\nTi Nb Pt\n2 1 1\ndirect\n0.749374 0.000398 0.000396 Ti\n0.250627 -0.000397 -0.000398 Ti\n0.000000 0.000000 0.000000 Nb\n0.500001 0.000000 -0.000001 Pt\n",
"nsites": 4,
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"elements": [
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"density": 9.656054217650658,
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"formula_full": "Ti2 Nb1 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-39656",
"created_at": "2022-09-04T14:37:46.748683Z",
"updated_at": "2022-09-04T14:37:46.748708Z",
"structure_string": "Ti1 Nb1 Re2\n1.0\n0.000000 3.168164 3.168164\n3.168164 0.000000 3.168164\n3.168164 3.168164 -0.000000\nTi Nb Re\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ti\n0.250001 0.250001 0.250001 Nb\n0.000000 0.000000 0.000000 Re\n0.499999 0.499999 0.499999 Re\n",
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"elements": [
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"formula_full": "Ti1 Nb1 Re2",
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{
"id": "jvasp-37572",
"created_at": "2022-09-04T14:37:59.221569Z",
"updated_at": "2022-09-04T14:37:59.221594Z",
"structure_string": "Ti1 Nb1 Ru2\n1.0\n0.000000 3.134402 3.134402\n3.134402 -0.000000 3.134402\n3.134402 3.134402 -0.000000\nTi Nb Ru\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Ru\n0.499999 0.499999 0.499999 Ru\n",
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"volume": 61.587713804803556,
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{
"id": "jvasp-8798",
"created_at": "2022-09-04T14:37:08.815615Z",
"updated_at": "2022-09-04T14:37:08.815636Z",
"structure_string": "Ti1 Nb1 S4\n1.0\n3.397699 0.000000 -0.000000\n-3.397699 5.898412 0.000066\n-1.698849 2.936079 5.846948\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Nb\n0.672121 0.800932 0.742376 S\n0.338449 0.712785 0.251328 S\n0.661550 0.287214 0.748673 S\n0.327879 0.199067 0.257625 S\n",
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"elements": [
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"volume": 117.178193411446,
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"formula_full": "Ti1 Nb1 S4",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
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{
"id": "jvasp-35466",
"created_at": "2022-09-04T14:37:37.556934Z",
"updated_at": "2022-09-04T14:37:37.556967Z",
"structure_string": "Ti1 Nb2 Se4\n1.0\n-0.000000 3.494759 -0.000000\n0.020150 -0.000000 6.385303\n6.303965 -1.747379 -2.980526\nTi Nb Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.256801 0.323774 0.513603 Nb\n0.743199 0.676225 0.486397 Nb\n0.100144 0.443257 0.200289 Se\n0.899856 0.556742 0.799711 Se\n0.364826 0.028244 0.729653 Se\n0.635174 0.971755 0.270348 Se\n",
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"density": 6.476977452238301,
"density_atomic": 0.049686455226183736,
"volume": 140.88346548640774,
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"formula_full": "Ti1 Nb2 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-112296",
"created_at": "2022-09-04T14:38:26.681060Z",
"updated_at": "2022-09-04T14:38:26.681079Z",
"structure_string": "Ti2 Nb6 Se12\n1.0\n6.071658 0.000000 0.000000\n-3.035829 5.258211 0.000000\n0.000000 0.000000 13.036406\nTi Nb Se\n2 6 12\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.000242 Nb\n0.666667 0.333333 -0.000242 Nb\n0.666667 0.333333 0.500242 Nb\n0.333333 0.666667 0.499758 Nb\n0.671341 0.666605 0.129836 Se\n0.004736 0.333394 0.870165 Se\n0.328659 0.995264 0.870165 Se\n0.666605 0.671341 0.870165 Se\n0.666605 0.995264 0.629836 Se\n0.671341 0.004736 0.370164 Se\n0.328659 0.333394 0.629836 Se\n0.995264 0.666605 0.370164 Se\n0.995264 0.328659 0.129836 Se\n0.333395 0.328659 0.370164 Se\n0.004736 0.671341 0.629836 Se\n0.333395 0.004736 0.129836 Se\n",
"nsites": 20,
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{
"id": "jvasp-109675",
"created_at": "2022-09-04T14:38:20.553321Z",
"updated_at": "2022-09-04T14:38:20.553347Z",
"structure_string": "Ti3 Nb3 Sn2\n1.0\n5.277031 -0.014960 -0.022170\n-0.022200 5.277005 -0.022170\n-0.014939 -0.014960 5.277056\nTi Nb Sn\n3 3 2\ndirect\n-0.000000 0.737558 0.262442 Ti\n0.737558 0.262442 -0.000000 Ti\n0.262442 -0.000000 0.737558 Ti\n0.500000 0.744789 0.255211 Nb\n0.744789 0.255211 0.500000 Nb\n0.255211 0.500000 0.744789 Nb\n0.241697 0.241697 0.241697 Sn\n0.758303 0.758304 0.758303 Sn\n",
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"volume": 146.94448802372509,
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"formula_full": "Ti3 Nb3 Sn2",
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{
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"created_at": "2022-09-04T14:37:47.604972Z",
"updated_at": "2022-09-04T14:37:47.604981Z",
"structure_string": "Ti1 Nb1 Tc2\n1.0\n-0.000000 3.149457 3.149457\n3.149457 0.000000 3.149457\n3.149457 3.149457 -0.000000\nTi Nb Tc\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Ti\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n",
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"spacegroup": 225
},
{
"id": "jvasp-54982",
"created_at": "2022-09-04T14:38:35.167740Z",
"updated_at": "2022-09-04T14:38:35.167770Z",
"structure_string": "Ti8 Ni2 Bi4\n1.0\n4.561276 0.000000 1.471161\n2.280639 7.549631 0.735582\n-0.036809 0.000000 7.920730\nTi Ni Bi\n8 2 4\ndirect\n0.080761 0.115544 0.722934 Ti\n0.803696 0.277066 0.115544 Ti\n0.303695 0.115544 0.277065 Ti\n0.580761 0.722934 0.115544 Ti\n0.196305 0.722934 0.884456 Ti\n0.919240 0.884456 0.277065 Ti\n0.419240 0.277066 0.884456 Ti\n0.696306 0.884456 0.722934 Ti\n0.750001 -0.000000 -0.000000 Ni\n0.250000 -0.000000 -0.000000 Ni\n0.359221 0.781560 0.500000 Bi\n0.640780 0.218440 0.500000 Bi\n0.140780 0.500000 0.218440 Bi\n0.859221 0.500000 0.781560 Bi\n",
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{
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"created_at": "2022-09-04T14:35:45.942393Z",
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"structure_string": "Ti4 Ni4 Ge4\n1.0\n3.749535 0.000000 0.000000\n0.000000 6.261080 0.000000\n0.000000 0.000000 7.167537\nTi Ni Ge\n4 4 4\ndirect\n0.750001 0.473392 0.688370 Ti\n0.250000 0.526608 0.311630 Ti\n0.250000 0.026608 0.188370 Ti\n0.750001 0.973392 0.811631 Ti\n0.750001 0.861526 0.439494 Ni\n0.750001 0.361526 0.060507 Ni\n0.250000 0.138474 0.560507 Ni\n0.250000 0.638474 0.939494 Ni\n0.750001 0.245092 0.379825 Ge\n0.250000 0.754907 0.620175 Ge\n0.750001 0.745092 0.120175 Ge\n0.250000 0.254907 0.879826 Ge\n",
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"formula_full": "Ti4 Ni4 Ge4",
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}
]
}