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{
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{
"id": "jvasp-56941",
"created_at": "2022-09-04T14:37:29.266419Z",
"updated_at": "2022-09-04T14:37:29.266433Z",
"structure_string": "Ti8 P6\n1.0\n6.078668 0.000000 -2.149134\n-3.039334 5.264281 -2.149134\n-0.000000 -0.000000 6.447402\nTi P\n8 6\ndirect\n0.360272 0.500000 0.000001 Ti\n0.860272 0.500000 0.000001 Ti\n0.639729 0.639728 0.639729 Ti\n0.500000 -0.000000 0.360272 Ti\n0.139728 0.139728 0.139728 Ti\n0.000000 0.860272 0.500001 Ti\n0.500000 0.000000 0.860272 Ti\n0.000000 0.360272 0.500000 Ti\n0.875000 0.125000 0.750001 P\n0.750001 0.875000 0.125001 P\n0.250000 0.625000 0.375001 P\n0.625000 0.375000 0.250001 P\n0.125000 0.750000 0.875000 P\n0.375000 0.250000 0.625000 P\n",
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{
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"structure_string": "Ti4 O3\n1.0\n3.872825 -0.014825 -3.358291\n-0.816449 3.785816 -3.358291\n0.012016 0.014825 5.126086\nTi O\n4 3\ndirect\n0.000001 0.500001 0.500002 Ti\n0.266279 0.266278 0.000000 Ti\n0.500001 -0.000000 0.500001 Ti\n0.733722 0.733721 0.000001 Ti\n0.750001 0.250000 0.500002 O\n0.000000 0.000000 0.000000 O\n0.250001 0.750001 0.500002 O\n",
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{
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"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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"formula_anonymous": "AB2C4",
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"spacegroup": 140
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{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
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"elements": [
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"formula_full": "Ti4 Mn1 P6 O24",
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{
"id": "jvasp-86858",
"created_at": "2022-09-04T14:35:40.821999Z",
"updated_at": "2022-09-04T14:35:40.822013Z",
"structure_string": "Ti8 Mn2 Bi4\n1.0\n4.756501 -0.000000 1.595918\n2.378250 7.440992 0.797960\n0.011300 -0.000000 7.852456\nTi Mn Bi\n8 2 4\ndirect\n0.691346 0.888065 0.729242 Ti\n0.308654 0.111934 0.270759 Ti\n0.579412 0.729241 0.111935 Ti\n0.079412 0.111934 0.729242 Ti\n0.808654 0.270759 0.111935 Ti\n0.420588 0.270759 0.888066 Ti\n0.920588 0.888065 0.270759 Ti\n0.191346 0.729241 0.888066 Ti\n0.250000 0.000000 0.000000 Mn\n0.750000 0.000000 0.000000 Mn\n0.139596 0.500000 0.220809 Bi\n0.360404 0.779191 0.500000 Bi\n0.860404 0.500000 0.779192 Bi\n0.639596 0.220809 0.500000 Bi\n",
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"density_atomic": 0.0503980619393331,
"volume": 277.78845973983215,
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"formula_full": "Ti8 Mn2 Bi4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-86256",
"created_at": "2022-09-04T14:36:03.215282Z",
"updated_at": "2022-09-04T14:36:03.215309Z",
"structure_string": "Ti8 Mn2 Bi4\n1.0\n4.756501 -0.000000 1.595918\n2.378250 7.440992 0.797960\n0.011300 -0.000000 7.852456\nTi Mn Bi\n8 2 4\ndirect\n0.691346 0.888065 0.729242 Ti\n0.308654 0.111934 0.270759 Ti\n0.579412 0.729241 0.111935 Ti\n0.079412 0.111934 0.729242 Ti\n0.808654 0.270759 0.111935 Ti\n0.420588 0.270759 0.888066 Ti\n0.920588 0.888065 0.270759 Ti\n0.191346 0.729241 0.888066 Ti\n0.250000 0.000000 0.000000 Mn\n0.750000 0.000000 0.000000 Mn\n0.139596 0.500000 0.220809 Bi\n0.360404 0.779191 0.500000 Bi\n0.860404 0.500000 0.779192 Bi\n0.639596 0.220809 0.500000 Bi\n",
"nsites": 14,
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"formula_full": "Ti8 Mn2 Bi4",
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"spacegroup": 140
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{
"id": "jvasp-110977",
"created_at": "2022-09-04T14:38:37.845262Z",
"updated_at": "2022-09-04T14:38:37.845283Z",
"structure_string": "Ti4 In2 Co1 Ni1\n1.0\n4.329031 -0.000380 6.520526\n1.967171 3.856261 6.520526\n-0.000621 -0.000380 7.826734\nTi In Co Ni\n4 2 1 1\ndirect\n0.124481 0.124481 0.124481 Ti\n0.625366 0.625366 0.625367 Ti\n0.374633 0.374633 0.374634 Ti\n0.875519 0.875519 0.875520 Ti\n0.750122 0.750123 0.750124 In\n0.249877 0.249877 0.249878 In\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500001 Ni\n",
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],
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"spacegroup": 166
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{
"id": "jvasp-90121",
"created_at": "2022-09-04T14:36:14.550486Z",
"updated_at": "2022-09-04T14:36:14.550509Z",
"structure_string": "Ti4 H5\n1.0\n4.229037 0.000000 0.000000\n0.000000 4.229037 0.000000\n0.000000 0.000000 4.581202\nTi H\n4 5\ndirect\n0.242982 0.257019 0.253659 Ti\n0.757019 0.742982 0.253659 Ti\n0.757019 0.257019 0.746341 Ti\n0.242982 0.742982 0.746341 Ti\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n",
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"spacegroup": 111
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{
"id": "jvasp-90047",
"created_at": "2022-09-04T14:36:02.606490Z",
"updated_at": "2022-09-04T14:36:02.606507Z",
"structure_string": "Ti4 H3 Pd2\n1.0\n2.833826 0.000000 0.000000\n0.000000 2.833821 0.000000\n0.000000 0.000000 12.673012\nTi H Pd\n4 3 2\ndirect\n0.000000 0.000000 0.339484 Ti\n0.000000 0.000000 0.660498 Ti\n0.500001 0.500000 0.827469 Ti\n0.500001 0.500000 0.172511 Ti\n0.500001 0.500000 -0.000016 H\n0.500001 0.500000 0.321202 H\n0.500001 0.500000 0.678779 H\n0.000000 0.000000 -0.000017 Pd\n0.500001 0.500000 0.499989 Pd\n",
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"formula_full": "Ti4 H3 Pd2",
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{
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"structure_string": "Ti4 H3\n1.0\n4.198886 0.000000 0.000000\n0.000000 4.198886 0.000000\n0.000000 -0.000000 4.426258\nTi H\n4 3\ndirect\n0.255869 0.255869 0.262866 Ti\n0.744133 0.744133 0.262866 Ti\n0.744133 0.255869 0.737134 Ti\n0.255869 0.744133 0.737134 Ti\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500001 0.500001 0.000000 H\n",
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},
{
"id": "jvasp-112319",
"created_at": "2022-09-04T14:38:26.368992Z",
"updated_at": "2022-09-04T14:38:26.369017Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n5.505298 -0.074893 4.062333\n0.971844 5.419357 4.062333\n-0.086413 -0.071302 8.436584\nTi Fe Se\n4 1 8\ndirect\n0.735821 0.264180 0.499999 Ti\n0.264179 0.735821 0.499999 Ti\n0.743632 0.743633 0.008112 Ti\n0.256368 0.256368 0.991886 Ti\n0.000000 0.000000 0.000000 Fe\n0.447964 0.447964 0.332104 Se\n0.552036 0.552037 0.667895 Se\n0.553577 0.048118 0.167868 Se\n0.446422 0.951883 0.832130 Se\n0.951883 0.446424 0.832130 Se\n0.048117 0.553578 0.167868 Se\n0.958663 0.958664 0.329013 Se\n0.041337 0.041337 0.670985 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.859653Z",
"updated_at": "2022-09-04T14:38:33.859678Z",
"structure_string": "Ti4 Fe1 Co1 S8\n1.0\n5.826678 0.022755 0.001008\n-2.877072 5.527915 -1.690685\n-0.000417 -0.001883 6.762962\nTi Fe Co S\n4 1 1 8\ndirect\n0.734250 0.987059 0.372676 Ti\n0.265750 0.012942 0.627324 Ti\n0.733444 0.985961 0.870172 Ti\n0.266556 0.014039 0.129828 Ti\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.958803 0.738506 0.307249 S\n0.442366 0.726034 0.056611 S\n0.959255 0.737297 0.811664 S\n0.443973 0.727160 0.556548 S\n0.040745 0.262703 0.188337 S\n0.557635 0.273966 0.943390 S\n0.041197 0.261495 0.692751 S\n0.556028 0.272840 0.443453 S\n",
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],
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"volume": 218.25504814071203,
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"formula_full": "Ti4 Fe1 Co1 S8",
"formula_reduced": "Ti4FeCoS8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 2
}
]
}