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{
"id": "mp-1215873",
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"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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{
"id": "mp-1215607",
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"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",
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"formula_full": "Zr2 Ti1 Sn1 O8",
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"updated_at": "2021-11-28T01:35:14.226000Z",
"spacegroup": 3
},
{
"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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"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-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",
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"formula_full": "Zr2 Ti2 Cr4 Fe4",
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"updated_at": "2021-11-28T01:36:30.847000Z",
"spacegroup": 8
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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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],
"chemical_system": "Cr-Ti-Zr",
"density": 6.692966156882223,
"density_atomic": 0.06967820418143701,
"volume": 172.2202823820325,
"volume_molar": 8.642789851929566,
"formula_full": "Zr2 Ti2 Cr8",
"formula_reduced": "ZrTiCr4",
"formula_anonymous": "ABC4",
"energy": -110.58246594000002,
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"updated_at": "2021-11-28T01:34:51.441000Z",
"spacegroup": 164
},
{
"id": "mp-1215192",
"created_at": "2022-09-04T14:47:29.641711Z",
"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",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Cu-S-Ti-Zr",
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"volume": 269.8459029771453,
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"formula_full": "Zr2 Ti2 Cu2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"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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"elements": [
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],
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"volume": 165.82177636912172,
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"formula_full": "Zr2 Ti2 Fe8",
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},
{
"id": "mp-1215230",
"created_at": "2022-09-04T14:44:27.592502Z",
"structure_string": "Zr2 Ti2 Mn8\n1.0\n2.421154 -4.193562 0.000000\n2.421154 4.193562 0.000000\n0.000000 0.000000 8.042651\nZr Ti Mn\n2 2 8\ndirect\n0.666667 0.333333 0.569237 Zr\n0.333333 0.666667 0.430763 Zr\n0.333333 0.666667 0.058894 Ti\n0.666667 0.333333 0.941106 Ti\n0.828760 0.171240 0.240691 Mn\n0.828760 0.657519 0.240691 Mn\n0.342481 0.171240 0.240691 Mn\n0.171240 0.828760 0.759309 Mn\n0.171240 0.342481 0.759309 Mn\n0.657519 0.828760 0.759309 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
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"formula_full": "Zr2 Ti2 Mn8",
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{
"id": "mp-1215197",
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"structure_string": "Zr2 Ti2 O8\n1.0\n4.783973 0.000000 0.000000\n0.000000 5.150462 0.000000\n0.000000 0.000000 5.719985\nZr Ti O\n2 2 8\ndirect\n0.000000 0.500000 0.422775 Zr\n0.500000 0.000000 0.577225 Zr\n0.000000 0.000000 0.068899 Ti\n0.500000 0.500000 0.931101 Ti\n0.738353 0.176935 0.877002 O\n0.761647 0.676935 0.122998 O\n0.238353 0.323065 0.122998 O\n0.261647 0.823065 0.877002 O\n0.284213 0.340584 0.648376 O\n0.215787 0.840584 0.351624 O\n0.784213 0.159416 0.351624 O\n0.715787 0.659416 0.648376 O\n",
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"formula_full": "Zr2 Ti2 O8",
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"spacegroup": 18
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{
"id": "mp-1216039",
"created_at": "2022-09-04T14:41:19.777242Z",
"structure_string": "Zr2 Ti3 Pb5 O15\n1.0\n4.018689 0.000000 0.000000\n0.000000 4.489721 0.000000\n0.000000 0.000000 19.877342\nZr Ti Pb O\n2 3 5 15\ndirect\n0.500000 0.479521 0.105231 Zr\n0.500000 0.479521 0.894769 Zr\n0.500000 0.486647 0.306592 Ti\n0.500000 0.486168 0.500000 Ti\n0.500000 0.486647 0.693408 Ti\n0.000000 0.040204 0.000000 Pb\n0.000000 0.040898 0.209373 Pb\n0.000000 0.045474 0.403498 Pb\n0.000000 0.045474 0.596502 Pb\n0.000000 0.040898 0.790627 Pb\n0.500000 0.918636 0.104942 O\n0.500000 0.876522 0.305759 O\n0.500000 0.875260 0.500000 O\n0.500000 0.876522 0.694241 O\n0.500000 0.918636 0.895058 O\n0.000000 0.372400 0.105817 O\n0.000000 0.393663 0.307163 O\n0.000000 0.392558 0.500000 O\n0.000000 0.393663 0.692837 O\n0.000000 0.372400 0.894183 O\n0.500000 0.390818 0.000000 O\n0.500000 0.382387 0.211124 O\n0.500000 0.380703 0.403766 O\n0.500000 0.380703 0.596234 O\n0.500000 0.382387 0.788876 O\n",
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{
"id": "mp-1216408",
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"structure_string": "Zr2 Ti3 Pb5 O15\n1.0\n3.114964 5.019009 0.000000\n-3.114964 5.019009 0.000000\n0.000000 4.651147 25.232244\nZr Ti Pb O\n2 3 5 15\ndirect\n0.939757 0.939757 0.584092 Zr\n0.337341 0.337341 0.377810 Zr\n0.732008 0.732008 0.176943 Ti\n0.130544 0.130544 0.981146 Ti\n0.535077 0.535077 0.784263 Ti\n0.242733 0.242733 0.536609 Pb\n0.640567 0.640567 0.329714 Pb\n0.042348 0.042348 0.135051 Pb\n0.442203 0.442203 0.938446 Pb\n0.844706 0.844706 0.743522 Pb\n0.919753 0.919753 0.659762 O\n0.321740 0.321740 0.453273 O\n0.724418 0.724418 0.246274 O\n0.120956 0.120956 0.050772 O\n0.520176 0.520176 0.854135 O\n0.717625 0.239104 0.758265 O\n0.123094 0.618660 0.555710 O\n0.520190 0.013530 0.350602 O\n0.913667 0.432448 0.152471 O\n0.312871 0.833384 0.955697 O\n0.239104 0.717625 0.758265 O\n0.618660 0.123094 0.555710 O\n0.013530 0.520190 0.350602 O\n0.432448 0.913667 0.152471 O\n0.833384 0.312871 0.955697 O\n",
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{
"id": "mp-1080389",
"created_at": "2022-09-04T14:47:58.175559Z",
"structure_string": "Zr2 Ti4\n1.0\n0.000000 3.913738 3.913738\n3.913738 0.000000 3.913738\n3.913738 3.913738 0.000000\nZr Ti\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ti"
],
"chemical_system": "Ti-Zr",
"density": 5.178666023283811,
"density_atomic": 0.0500433077247649,
"volume": 119.89615140948773,
"volume_molar": 12.033858339503459,
"formula_full": "Zr2 Ti4",
"formula_reduced": "ZrTi2",
"formula_anonymous": "AB2",
"energy": -47.74588126,
"energy_per_atom": -7.957646876666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.74588126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7944722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.222000Z",
"spacegroup": 227
}
]
}