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{
"id": "mp-1215291",
"created_at": "2022-09-04T14:45:34.969003Z",
"structure_string": "Zr2 Ti2 Fe8\n1.0\n-2.456274 -4.253013 0.001635\n-2.456274 4.253013 -0.001635\n0.000000 0.002759 -7.936666\nZr Ti Fe\n2 2 8\ndirect\n0.333343 0.666657 0.070486 Zr\n0.666657 0.333343 0.929514 Zr\n0.666622 0.333378 0.551766 Ti\n0.333378 0.666622 0.448234 Ti\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.168650 0.337341 0.743090 Fe\n0.168675 0.831325 0.742927 Fe\n0.662659 0.831350 0.743090 Fe\n0.831350 0.662659 0.256910 Fe\n0.831325 0.168675 0.257073 Fe\n0.337341 0.168650 0.256910 Fe\n",
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{
"id": "mp-1215192",
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"structure_string": "Zr2 Ti2 Cu2 S8\n1.0\n-3.605577 3.651789 5.123602\n3.605577 -3.651789 5.123602\n3.605577 3.651789 -5.123602\nZr Ti Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.377405 0.627405 0.750000 Cu\n0.622595 0.372595 0.250000 Cu\n0.241779 0.741188 0.999409 S\n0.241779 0.242371 0.500591 S\n0.234102 0.748085 0.486017 S\n0.762068 0.748085 0.013983 S\n0.758221 0.258812 0.000591 S\n0.758221 0.757629 0.499409 S\n0.765898 0.251915 0.513983 S\n0.237932 0.251915 0.986017 S\n",
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"formula_full": "Zr2 Ti2 Cu2 S8",
"formula_reduced": "ZrTiCuS4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:14.166000Z",
"spacegroup": 74
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{
"id": "mp-1215221",
"created_at": "2022-09-04T14:40:18.065589Z",
"structure_string": "Zr2 Ti2 Cr8\n1.0\n2.500390 -4.330803 0.000000\n2.500390 4.330803 0.000000\n0.000000 0.000000 7.952032\nZr Ti Cr\n2 2 8\ndirect\n0.666667 0.333333 0.935115 Zr\n0.333333 0.666667 0.064885 Zr\n0.333333 0.666667 0.444017 Ti\n0.666667 0.333333 0.555983 Ti\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.830884 0.169116 0.259384 Cr\n0.830884 0.661767 0.259384 Cr\n0.338233 0.169116 0.259384 Cr\n0.169116 0.830884 0.740616 Cr\n0.169116 0.338233 0.740616 Cr\n0.661767 0.830884 0.740616 Cr\n",
"nsites": 12,
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"elements": [
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"density": 6.692966156882223,
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"volume": 172.2202823820325,
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"formula_full": "Zr2 Ti2 Cr8",
"formula_reduced": "ZrTiCr4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:51.441000Z",
"spacegroup": 164
},
{
"id": "mp-1215301",
"created_at": "2022-09-04T14:44:13.915430Z",
"structure_string": "Zr2 Ti2 Cr4 Fe4\n1.0\n-2.499910 -4.274890 -0.003180\n-2.451480 4.246927 0.000325\n-0.004713 -0.003334 -7.928788\nZr Ti Cr Fe\n2 2 4 4\ndirect\n0.332440 0.666164 0.071155 Zr\n0.666755 0.333379 0.934164 Zr\n0.667110 0.333538 0.556951 Ti\n0.331870 0.665902 0.442573 Ti\n0.998184 0.999205 0.500498 Cr\n0.999107 0.999635 0.998080 Cr\n0.172519 0.341950 0.740159 Cr\n0.172487 0.830457 0.740155 Cr\n0.657317 0.828636 0.742450 Fe\n0.831247 0.661985 0.257989 Fe\n0.831275 0.169295 0.257996 Fe\n0.339689 0.169855 0.257831 Fe\n",
"nsites": 12,
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"chemical_system": "Cr-Fe-Ti-Zr",
"density": 7.043814511404633,
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"formula_full": "Zr2 Ti2 Cr4 Fe4",
"formula_reduced": "ZrTi(CrFe)2",
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"energy": -107.11703183,
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"updated_at": "2021-11-28T01:36:30.847000Z",
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{
"id": "mp-30147",
"created_at": "2022-09-04T14:48:08.741515Z",
"structure_string": "Zr2 Ti2 As2\n1.0\n-1.895197 1.895197 7.475830\n1.895197 -1.895197 7.475830\n1.895197 1.895197 -7.475830\nZr Ti As\n2 2 2\ndirect\n0.679579 0.679579 0.000000 Zr\n0.320421 0.320421 0.000000 Zr\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.128780 0.128780 0.000000 As\n0.871220 0.871220 0.000000 As\n",
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"elements": [
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"density": 6.617444498932839,
"density_atomic": 0.05586285423077839,
"volume": 107.40589757932955,
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"formula_full": "Zr2 Ti2 As2",
"formula_reduced": "ZrTiAs",
"formula_anonymous": "ABC",
"energy": -48.10582633,
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"updated_at": "2021-11-28T01:38:30.202000Z",
"spacegroup": 139
},
{
"id": "mp-1215607",
"created_at": "2022-09-04T14:41:16.011227Z",
"structure_string": "Zr2 Ti1 Sn1 O8\n1.0\n5.760848 0.000000 0.000000\n0.000000 4.895218 0.000000\n0.000000 0.075357 5.196103\nZr Ti Sn O\n2 1 1 8\ndirect\n0.175709 0.000000 0.000000 Zr\n0.303185 0.500000 0.500000 Zr\n0.815268 0.000000 0.500000 Ti\n0.682169 0.500000 0.000000 Sn\n0.400624 0.716407 0.168919 O\n0.098462 0.780680 0.671776 O\n0.098462 0.219320 0.328224 O\n0.400624 0.283593 0.831081 O\n0.618527 0.253339 0.333660 O\n0.894221 0.229665 0.809616 O\n0.894221 0.770335 0.190384 O\n0.618527 0.746661 0.666340 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Sn-Ti-Zr",
"density": 5.40567165405295,
"density_atomic": 0.08189267191862842,
"volume": 146.5332577244963,
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"formula_full": "Zr2 Ti1 Sn1 O8",
"formula_reduced": "Zr2TiSnO8",
"formula_anonymous": "ABC2D8",
"energy": -107.65347871,
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"spacegroup": 3
},
{
"id": "mp-1215944",
"created_at": "2022-09-04T14:42:14.056954Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n8.759951 2.950576 0.000000\n-8.759951 2.950576 0.000000\n0.000000 0.097497 4.225870\nZr Ti Pb O\n2 1 3 9\ndirect\n0.358181 0.689446 0.024703 Zr\n0.689446 0.358181 0.024703 Zr\n0.026477 0.026477 0.046962 Ti\n0.223303 0.905172 0.583440 Pb\n0.578798 0.578798 0.575304 Pb\n0.905172 0.223303 0.583440 Pb\n0.315902 0.152830 0.982865 O\n0.681612 0.837943 0.974810 O\n0.996285 0.485249 0.982027 O\n0.485249 0.996285 0.982027 O\n0.837943 0.681612 0.974810 O\n0.152830 0.315902 0.982865 O\n0.641414 0.320899 0.507089 O\n0.996827 0.996827 0.478205 O\n0.320899 0.641414 0.507089 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.570322922997492,
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"volume": 218.45128859406344,
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"formula_full": "Zr2 Ti1 Pb3 O9",
"formula_reduced": "Zr2Ti(PbO3)3",
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"energy": -122.68470858,
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"updated_at": "2021-11-28T01:35:41.637000Z",
"spacegroup": 8
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{
"id": "mp-1215873",
"created_at": "2022-09-04T14:44:14.878015Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n2.926412 -5.068693 0.000000\n2.926412 5.068693 0.000000\n0.000000 0.000000 7.291130\nZr Ti Pb O\n2 1 3 9\ndirect\n0.666667 0.333333 0.679656 Zr\n0.000000 0.000000 0.024092 Zr\n0.333333 0.666667 0.355054 Ti\n0.333333 0.666667 0.906584 Pb\n0.666667 0.333333 0.224441 Pb\n0.000000 0.000000 0.557731 Pb\n0.499607 0.999214 0.476979 O\n0.840693 0.681387 0.818398 O\n0.177188 0.354377 0.160580 O\n0.499607 0.500393 0.476979 O\n0.840693 0.159307 0.818398 O\n0.177188 0.822812 0.160580 O\n0.000786 0.500393 0.476979 O\n0.318613 0.159307 0.818398 O\n0.645623 0.822812 0.160580 O\n",
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"formula_full": "Zr2 Ti1 Pb3 O9",
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{
"id": "mp-1215967",
"created_at": "2022-09-04T14:39:23.277039Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n2.952716 3.007502 0.000000\n-2.952716 3.007502 0.000000\n0.000000 0.215397 12.386288\nZr Ti Pb O\n2 1 3 9\ndirect\n0.972613 0.972613 0.994601 Zr\n0.973713 0.973713 0.652459 Zr\n0.949434 0.949434 0.324574 Ti\n0.421900 0.421900 0.808237 Pb\n0.423131 0.423131 0.465657 Pb\n0.418853 0.418853 0.151982 Pb\n0.489415 0.013026 0.668487 O\n0.513994 0.008820 0.333445 O\n0.488164 0.013151 0.009225 O\n0.011424 0.011424 0.829574 O\n0.018423 0.018423 0.485669 O\n0.014599 0.014599 0.175155 O\n0.013026 0.489415 0.668487 O\n0.008820 0.513994 0.333445 O\n0.013151 0.488164 0.009225 O\n",
"nsites": 15,
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"elements": [
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"volume": 219.9878887033842,
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"formula_full": "Zr2 Ti1 Pb3 O9",
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{
"id": "mp-1064892",
"created_at": "2022-09-04T14:39:21.403449Z",
"structure_string": "Zr2 Ti1 Al1\n1.0\n0.000000 3.428932 3.428932\n3.428932 0.000000 3.428932\n3.428932 3.428932 0.000000\nZr Ti Al\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n",
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"elements": [
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"volume": 80.63184799240555,
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"formula_full": "Zr2 Ti1 Al1",
"formula_reduced": "Zr2TiAl",
"formula_anonymous": "ABC2",
"energy": -29.37733057,
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{
"id": "mp-2089",
"created_at": "2022-09-04T14:39:06.118221Z",
"structure_string": "Zr2 Te6\n1.0\n3.950031 0.000000 0.000000\n0.000000 5.986970 0.000000\n0.000000 1.243792 10.352691\nZr Te\n2 6\ndirect\n0.250000 0.716564 0.662825 Zr\n0.750000 0.283436 0.337175 Zr\n0.250000 0.556582 0.174931 Te\n0.750000 0.443418 0.825069 Te\n0.250000 0.082112 0.172429 Te\n0.750000 0.917888 0.827571 Te\n0.250000 0.237835 0.555030 Te\n0.750000 0.762165 0.444970 Te\n",
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"volume": 244.82786064203003,
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"formula_full": "Zr2 Te6",
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"energy": -44.220356370000005,
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},
{
"id": "mp-28671",
"created_at": "2022-09-04T14:40:11.024873Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n5.718079 7.285998 0.000000\n-5.718079 7.285998 0.000000\n0.000000 6.309848 7.639935\nZr Te Br\n2 4 10\ndirect\n0.812229 0.187771 0.000000 Zr\n0.187771 0.812229 0.000000 Zr\n0.331490 0.668510 0.500000 Te\n0.668510 0.331490 0.500000 Te\n0.557450 0.557450 0.631052 Te\n0.442550 0.442550 0.368948 Te\n0.164049 0.506956 0.085196 Br\n0.493044 0.835951 0.914804 Br\n0.835951 0.493044 0.914804 Br\n0.506956 0.164049 0.085196 Br\n0.256732 0.910286 0.670901 Br\n0.089714 0.743268 0.329099 Br\n0.850535 0.850535 0.080197 Br\n0.149465 0.149465 0.919803 Br\n0.910286 0.256732 0.670901 Br\n0.743268 0.089714 0.329099 Br\n",
"nsites": 16,
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"elements": [
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"volume": 636.5886017232453,
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"formula_full": "Zr2 Te4 Br10",
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"band_gap": 1.1062,
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"is_magnetic": false,
"total_magnetization": 0.0005077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.856000Z",
"spacegroup": 12
}
]
}