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{
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{
"id": "jvasp-10321",
"created_at": "2022-09-04T14:37:19.011437Z",
"updated_at": "2022-09-04T14:37:19.011454Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.664573 -0.000308 0.000000\n-1.832709 5.052091 0.000000\n0.000000 0.000000 11.728026\nTi Zn O\n4 2 10\ndirect\n0.207619 0.415273 0.599002 Ti\n0.792380 0.584727 0.400998 Ti\n0.792380 0.584727 0.099002 Ti\n0.207619 0.415273 0.900999 Ti\n0.908977 0.817727 0.750000 Zn\n0.091023 0.182273 0.250000 Zn\n0.697887 0.395783 0.250000 O\n0.302112 0.604217 0.750000 O\n0.234930 0.469877 0.073204 O\n0.765070 0.530123 0.926796 O\n0.765070 0.530123 0.573204 O\n0.234930 0.469877 0.426795 O\n0.042655 0.085473 0.629455 O\n0.957344 0.914525 0.370545 O\n0.042655 0.085473 0.870545 O\n0.957344 0.914525 0.129456 O\n",
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{
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"created_at": "2022-09-04T14:37:17.068724Z",
"updated_at": "2022-09-04T14:37:17.068743Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.329196 0.000000 0.000000\n0.000000 4.817294 0.000000\n0.000000 0.000000 12.396709\nTi Zn O\n4 2 10\ndirect\n0.000000 0.547015 0.357042 Ti\n0.500001 0.452984 0.142958 Ti\n0.500001 0.452984 0.857042 Ti\n0.000000 0.547015 0.642958 Ti\n0.500001 0.045624 0.500000 Zn\n0.000000 0.954375 0.000000 Zn\n0.500001 0.610517 0.000000 O\n0.000000 0.389483 0.500000 O\n0.500001 0.399717 0.315841 O\n0.000000 0.600283 0.184159 O\n0.500001 0.399717 0.684159 O\n0.000000 0.600283 0.815841 O\n0.000000 0.899851 0.604757 O\n0.500001 0.100148 0.895243 O\n0.500001 0.100148 0.104757 O\n0.000000 0.899851 0.395243 O\n",
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"spacegroup": 59
},
{
"id": "jvasp-51436",
"created_at": "2022-09-04T14:37:13.668054Z",
"updated_at": "2022-09-04T14:37:13.668082Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n5.521779 -0.064338 -0.066075\n2.036437 5.149339 -0.022077\n2.469572 1.540398 4.982818\nTi Zn O\n2 2 6\ndirect\n0.245465 0.095866 0.918409 Ti\n0.754534 0.904131 0.081594 Ti\n0.553940 0.413860 0.259165 Zn\n0.446059 0.586141 0.740836 Zn\n0.289137 0.358944 0.608702 O\n0.105436 0.853689 0.843900 O\n0.548564 0.773225 0.956920 O\n0.710865 0.641057 0.391297 O\n0.894565 0.146310 0.156101 O\n0.451436 0.226774 0.043081 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "O-Ti-Zn",
"density": 3.74139897469829,
"density_atomic": 0.06985379953129232,
"volume": 143.15613563039346,
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"formula_full": "Ti2 Zn2 O6",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5300338466666663,
"spacegroup": 2
},
{
"id": "jvasp-11323",
"created_at": "2022-09-04T14:37:16.738331Z",
"updated_at": "2022-09-04T14:37:16.738345Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n4.659840 -0.336335 -2.079776\n-0.884990 5.259819 -2.833466\n-0.648888 -0.086285 6.479391\nTi Zn O\n3 2 8\ndirect\n0.500000 0.999999 -0.000001 Ti\n0.999999 0.734174 -0.000002 Ti\n0.999999 0.265824 -0.000001 Ti\n0.715359 0.685531 0.371061 Zn\n0.284639 0.314469 0.628937 Zn\n0.005152 0.389581 0.779165 O\n0.994847 0.610416 0.220833 O\n0.028055 0.889373 0.778747 O\n0.971944 0.110624 0.221250 O\n0.454867 0.338049 0.212711 O\n0.454867 0.874661 0.212710 O\n0.545133 0.125336 0.787287 O\n0.545133 0.661949 0.787287 O\n",
"nsites": 13,
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"elements": [
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"density": 4.519125040030398,
"density_atomic": 0.08791749706213428,
"volume": 147.86590194682702,
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"formula_full": "Ti3 Zn2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-81535",
"created_at": "2022-09-04T14:37:13.497774Z",
"updated_at": "2022-09-04T14:37:13.497797Z",
"structure_string": "Ti2 Zn1 Os1\n1.0\n-8.847980 0.000001 -5.108382\n-5.653357 -1.046921 -0.424865\n-4.340255 2.667091 -2.699224\nTi Zn Os\n2 1 1\ndirect\n0.742495 0.000001 0.000000 Ti\n0.257504 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Os\n",
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"density": 8.94796357562749,
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"volume": 65.20685835576002,
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"formula_full": "Ti2 Zn1 Os1",
"formula_reduced": "Ti2ZnOs",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-41286",
"created_at": "2022-09-04T14:37:49.618887Z",
"updated_at": "2022-09-04T14:37:49.618916Z",
"structure_string": "Ti1 Zn1 Pd2\n1.0\n0.000000 3.112410 3.112410\n3.112410 0.000000 3.112410\n3.112410 3.112410 0.000000\nTi Zn Pd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"Zn",
"Pd"
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"volume": 60.30042897314105,
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"formula_full": "Ti1 Zn1 Pd2",
"formula_reduced": "TiZnPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2491950333333333,
"spacegroup": 225
},
{
"id": "jvasp-100511",
"created_at": "2022-09-04T14:37:01.585078Z",
"updated_at": "2022-09-04T14:37:01.585098Z",
"structure_string": "Ti1 Zn2 Pd1\n1.0\n3.783806 -0.000000 2.184582\n1.261269 3.567407 2.184582\n0.000000 -0.000000 4.369163\nTi Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.249999 Zn\n0.750001 0.750001 0.749998 Zn\n0.500000 0.500000 0.499999 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.06782350388145711,
"volume": 58.9766050275323,
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"formula_full": "Ti1 Zn2 Pd1",
"formula_reduced": "TiZn2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4916162083333334,
"spacegroup": 225
},
{
"id": "jvasp-42884",
"created_at": "2022-09-04T14:36:04.713535Z",
"updated_at": "2022-09-04T14:36:04.713557Z",
"structure_string": "Ti1 Zn1 Pt2\n1.0\n0.000003 3.129810 3.129804\n3.129807 0.000004 3.129804\n3.129809 3.129810 0.000002\nTi Zn Pt\n1 1 2\ndirect\n0.249999 0.250000 0.250000 Ti\n0.749998 0.749999 0.750001 Zn\n0.000000 0.000000 0.000000 Pt\n0.499998 0.499999 0.500000 Pt\n",
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"elements": [
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],
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"density": 13.633836583102237,
"density_atomic": 0.0652345707015301,
"volume": 61.31718131941625,
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"formula_full": "Ti1 Zn1 Pt2",
"formula_reduced": "TiZnPt2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6827103833333332,
"spacegroup": 225
},
{
"id": "jvasp-40060",
"created_at": "2022-09-04T14:37:46.484296Z",
"updated_at": "2022-09-04T14:37:46.484329Z",
"structure_string": "Ti2 Zn1 Re1\n1.0\n-0.000000 3.128111 3.128111\n3.128111 -0.000000 3.128111\n3.128111 3.128111 0.000000\nTi Zn Re\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Zn\n0.249999 0.249999 0.249999 Re\n",
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],
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"formula_full": "Ti2 Zn1 Re1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-79835",
"created_at": "2022-09-04T14:37:12.063169Z",
"updated_at": "2022-09-04T14:37:12.063191Z",
"structure_string": "Ti1 Zn1 Rh2\n1.0\n-0.000001 3.047532 3.047525\n3.047518 0.000004 3.047519\n3.047517 3.047525 0.000005\nTi Zn Rh\n1 1 2\ndirect\n0.249999 0.250001 0.250002 Ti\n0.749998 0.750004 0.749999 Zn\n0.000001 1.000003 0.999998 Rh\n0.499999 0.500004 0.499997 Rh\n",
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"formula_full": "Ti1 Zn1 Rh2",
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},
{
"id": "jvasp-59867",
"created_at": "2022-09-04T14:38:36.784809Z",
"updated_at": "2022-09-04T14:38:36.784830Z",
"structure_string": "Ti4 Zn2 S8\n1.0\n7.051031 -0.024921 -0.003800\n-0.110139 7.050314 -0.000768\n-3.512181 -3.468476 5.035844\nTi Zn S\n4 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 0.499999 0.499999 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 0.500000 Zn\n0.240776 0.249131 0.991639 S\n0.249295 0.743887 0.994563 S\n0.757480 0.249146 0.508370 S\n0.750682 0.745247 0.494560 S\n0.242519 0.750852 0.491629 S\n0.750704 0.256111 0.005436 S\n0.249317 0.254752 0.505439 S\n0.759223 0.750868 0.008360 S\n",
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"spacegroup": 74
},
{
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"created_at": "2022-09-04T14:37:28.232872Z",
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"structure_string": "Ti4 Zn1 S8\n1.0\n6.963072 0.039113 0.027656\n3.515408 6.088865 0.000000\n3.515408 2.029622 5.740638\nTi Zn S\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Ti\n0.500000 0.499999 0.000000 Ti\n0.500000 0.499999 0.500001 Ti\n0.500000 -0.000001 0.500001 Ti\n0.500000 -0.000000 0.000000 Zn\n0.251190 0.252204 0.252205 S\n0.251190 0.252204 0.744402 S\n0.251190 0.744401 0.252205 S\n0.742099 0.252633 0.252634 S\n0.257902 0.747365 0.747367 S\n0.748811 0.747794 0.255599 S\n0.748811 0.255597 0.747796 S\n0.748811 0.747794 0.747796 S\n",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
}
]
}