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{
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{
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{
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{
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"structure_string": "Te8 Mo6\n1.0\n4.983060 -5.170893 0.000000\n4.983060 5.170893 0.000000\n-0.382745 0.000000 7.170950\nTe Mo\n8 6\ndirect\n0.714457 0.714457 0.714457 Te\n0.285543 0.285543 0.285543 Te\n0.758569 0.117970 0.381905 Te\n0.381905 0.758569 0.117970 Te\n0.117970 0.381905 0.758569 Te\n0.241431 0.882030 0.618095 Te\n0.618095 0.241431 0.882030 Te\n0.882030 0.618095 0.241431 Te\n0.919049 0.046761 0.746168 Mo\n0.746168 0.919049 0.046761 Mo\n0.046761 0.746168 0.919049 Mo\n0.080951 0.953239 0.253832 Mo\n0.253832 0.080951 0.953239 Mo\n0.953239 0.253832 0.080951 Mo\n",
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{
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{
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"created_at": "2022-09-04T14:43:14.228437Z",
"structure_string": "Ti6 Rh10\n1.0\n4.132403 0.000000 0.000000\n0.000000 5.423801 0.000000\n0.000000 0.000000 10.529231\nTi Rh\n6 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.339781 0.143740 Ti\n0.500000 0.660219 0.856260 Ti\n0.500000 0.839781 0.356260 Ti\n0.500000 0.160219 0.643740 Ti\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.102986 0.236018 Rh\n0.000000 0.897014 0.763982 Rh\n0.000000 0.602986 0.263982 Rh\n0.000000 0.397014 0.736018 Rh\n0.500000 0.313734 0.392890 Rh\n0.500000 0.686266 0.607110 Rh\n0.500000 0.813734 0.107110 Rh\n0.500000 0.186266 0.892890 Rh\n",
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{
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{
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"energy_uncorrected": -45.40770804,
"band_gap": 1.7708,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.030000Z",
"spacegroup": 87
},
{
"id": "mp-1215328",
"created_at": "2022-09-04T14:45:12.166604Z",
"structure_string": "Zr1 Ti2 Pb3 O9\n1.0\n2.869072 5.075497 0.000000\n-2.869072 5.075497 0.000000\n0.000000 0.088701 7.053489\nZr Ti Pb O\n1 2 3 9\ndirect\n0.017784 0.017784 0.509477 Zr\n0.347249 0.347249 0.174103 Ti\n0.682518 0.682518 0.841173 Ti\n0.660423 0.660423 0.317289 Pb\n0.990108 0.990108 0.003306 Pb\n0.329540 0.329540 0.670642 Pb\n0.210050 0.210050 0.354711 O\n0.543468 0.543468 0.018649 O\n0.866342 0.866342 0.702710 O\n0.040973 0.542309 0.021350 O\n0.377421 0.877054 0.690185 O\n0.690527 0.220241 0.341435 O\n0.542309 0.040973 0.021350 O\n0.877054 0.377421 0.690185 O\n0.220241 0.690527 0.341435 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.699881698076474,
"density_atomic": 0.07301922975779306,
"volume": 205.42533863689667,
"volume_molar": 8.247335366280387,
"formula_full": "Zr1 Ti2 Pb3 O9",
"formula_reduced": "ZrTi2(PbO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -121.2472326,
"energy_per_atom": -8.08314884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.0642326,
"band_gap": 2.6417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.246000Z",
"spacegroup": 8
}
]
}