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{
"id": "mp-569744",
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"structure_string": "U8 Al16\n1.0\n2.798119 -4.846484 0.000000\n2.798119 4.846484 0.000000\n0.000000 0.000000 16.922582\nU Al\n8 16\ndirect\n0.333333 0.666667 0.827496 U\n0.000000 0.000000 0.076509 U\n0.000000 0.000000 0.923491 U\n0.666667 0.333333 0.172504 U\n0.000000 0.000000 0.576509 U\n0.666667 0.333333 0.327496 U\n0.000000 0.000000 0.423491 U\n0.333333 0.666667 0.672504 U\n0.841865 0.158135 0.750000 Al\n0.500000 0.000000 0.500000 Al\n0.316269 0.158135 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.158135 0.841865 0.250000 Al\n0.841865 0.683731 0.750000 Al\n0.666667 0.333333 0.627486 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.158135 0.316269 0.250000 Al\n0.333333 0.666667 0.372514 Al\n0.683731 0.841865 0.250000 Al\n0.666667 0.333333 0.872514 Al\n0.500000 0.000000 0.000000 Al\n0.333333 0.666667 0.127486 Al\n0.000000 0.500000 0.000000 Al\n",
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{
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{
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{
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"structure_string": "Zn8 Fe8 Bi8 O40\n1.0\n5.216188 0.000000 0.000000\n0.000000 10.411087 0.000000\n0.000000 0.000000 15.602708\nZn Fe Bi O\n8 8 8 40\ndirect\n0.488316 0.365890 0.527240 Zn\n0.988316 0.134110 0.527240 Zn\n0.988316 0.634110 0.972760 Zn\n0.011684 0.365890 0.027240 Zn\n0.511684 0.134110 0.027240 Zn\n0.011684 0.865890 0.472760 Zn\n0.511684 0.634110 0.472760 Zn\n0.488316 0.865890 0.972760 Zn\n0.914141 0.347766 0.395336 Fe\n0.585859 0.847766 0.604664 Fe\n0.085859 0.652234 0.604664 Fe\n0.414141 0.152234 0.395336 Fe\n0.085859 0.152234 0.895336 Fe\n0.914141 0.847766 0.104664 Fe\n0.585859 0.347766 0.895336 Fe\n0.414141 0.652234 0.104664 Fe\n0.151362 0.860845 0.778390 Bi\n0.848638 0.139155 0.221610 Bi\n0.348638 0.360845 0.221610 Bi\n0.848638 0.639155 0.278390 Bi\n0.651362 0.139155 0.721610 Bi\n0.651362 0.639155 0.778390 Bi\n0.348638 0.860845 0.278390 Bi\n0.151362 0.360845 0.721610 Bi\n0.647854 0.286715 0.306857 O\n0.288699 0.024553 0.946840 O\n0.211301 0.524553 0.053160 O\n0.476283 0.798258 0.853142 O\n0.023717 0.298258 0.146858 O\n0.647854 0.786715 0.193143 O\n0.023717 0.798258 0.353142 O\n0.852146 0.786715 0.693143 O\n0.288699 0.524553 0.553160 O\n0.352146 0.713285 0.693143 O\n0.852146 0.286715 0.806857 O\n0.695877 0.220192 0.466460 O\n0.788699 0.975447 0.553160 O\n0.523717 0.701742 0.353142 O\n0.092041 0.972748 0.186843 O\n0.788699 0.475447 0.946840 O\n0.352146 0.213285 0.806857 O\n0.976283 0.201742 0.646858 O\n0.195877 0.779808 0.033540 O\n0.211301 0.024553 0.446840 O\n0.304123 0.779808 0.533540 O\n0.907959 0.027252 0.813157 O\n0.523717 0.201742 0.146858 O\n0.592041 0.027252 0.313157 O\n0.304123 0.279808 0.966460 O\n0.195877 0.279808 0.466460 O\n0.711301 0.475447 0.446840 O\n0.711301 0.975447 0.053160 O\n0.592041 0.527252 0.186843 O\n0.804123 0.720192 0.533540 O\n0.804123 0.220192 0.966460 O\n0.695877 0.720192 0.033540 O\n0.907959 0.527252 0.686843 O\n0.976283 0.701742 0.853142 O\n0.476283 0.298258 0.646858 O\n0.092041 0.472748 0.313157 O\n0.407959 0.472748 0.813157 O\n0.147854 0.213285 0.306857 O\n0.407959 0.972748 0.686843 O\n0.147854 0.713285 0.193143 O\n",
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"formula_full": "Zn8 Fe8 Bi8 O40",
"formula_reduced": "ZnFeBiO5",
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"energy": -397.80056816,
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{
"id": "mp-1187634",
"created_at": "2022-09-04T14:41:48.277952Z",
"structure_string": "Tm2 Pd2 O5\n1.0\n4.020143 0.000000 0.000000\n0.000000 4.020143 0.000000\n0.000000 0.000000 6.888866\nTm Pd O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.190218 Pd\n0.500000 0.500000 0.809782 Pd\n0.500000 0.000000 0.224282 O\n0.500000 0.000000 0.775718 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.224282 O\n0.000000 0.500000 0.775718 O\n",
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"density": 9.406865193378737,
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"volume": 111.33475051428795,
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"formula_full": "Tm2 Pd2 O5",
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{
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"created_at": "2022-09-04T14:41:48.295370Z",
"structure_string": "Ba1 Ge12 Pt4\n1.0\n-4.413891 4.413891 4.413891\n4.413891 -4.413891 4.413891\n4.413891 4.413891 -4.413891\nBa Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847192 0.643286 0.490477 Ge\n0.356714 0.509523 0.152808 Ge\n0.203906 0.847192 0.356714 Ge\n0.152808 0.643286 0.796094 Ge\n0.643286 0.796094 0.152808 Ge\n0.490477 0.847192 0.643286 Ge\n0.152808 0.356714 0.509523 Ge\n0.509523 0.152808 0.356714 Ge\n0.847192 0.356714 0.203906 Ge\n0.643286 0.490477 0.847192 Ge\n0.356714 0.203906 0.847192 Ge\n0.796094 0.152808 0.643286 Ge\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Mn3 B4 W1\n1.0\n3.010654 0.000000 0.000000\n0.000000 4.278371 0.000000\n0.000000 0.058531 5.628197\nMn B W\n3 4 1\ndirect\n0.000000 0.876777 0.826670 Mn\n0.500000 0.374168 0.678288 Mn\n0.500000 0.120127 0.172259 Mn\n0.000000 0.118256 0.474298 B\n0.000000 0.381677 0.958238 B\n0.500000 0.902677 0.545169 B\n0.500000 0.602609 0.020151 B\n0.000000 0.623708 0.324927 W\n",
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{
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{
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"structure_string": "U1 Ga5 Ru1\n1.0\n4.320845 0.000000 0.000000\n0.000000 4.320845 0.000000\n0.000000 0.000000 6.723191\nU Ga Ru\n1 5 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.699123 Ga\n0.000000 0.500000 0.699123 Ga\n0.500000 0.000000 0.300877 Ga\n0.000000 0.500000 0.300877 Ga\n0.000000 0.000000 0.500000 Ru\n",
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{
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"created_at": "2022-09-04T14:41:48.333636Z",
"structure_string": "Co4 P2 O10\n1.0\n5.358980 -0.000088 -0.000025\n-0.000088 5.359194 -0.000020\n-2.679473 -2.679574 6.253378\nCo P O\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.624983 0.375016 0.249997 P\n0.375017 0.624984 0.750003 P\n0.797651 0.306775 0.113596 O\n0.306771 0.797654 0.613594 O\n0.306762 0.315984 0.613610 O\n0.315988 0.306765 0.113612 O\n0.202349 0.693225 0.886404 O\n0.693229 0.202346 0.386406 O\n0.693238 0.684016 0.386390 O\n0.684012 0.693235 0.886388 O\n0.125010 0.874987 0.250001 O\n0.874990 0.125013 0.749999 O\n",
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{
"id": "mp-1073176",
"created_at": "2022-09-04T14:41:48.337721Z",
"structure_string": "Mg8 Si12\n1.0\n1.944042 5.861783 0.000000\n-1.944042 5.861783 0.000000\n0.000000 2.137077 16.978679\nMg Si\n8 12\ndirect\n0.961296 0.961296 0.250996 Mg\n0.471468 0.471468 0.749467 Mg\n0.930319 0.930319 0.074379 Mg\n0.508794 0.508794 0.923871 Mg\n0.754558 0.754558 0.750300 Mg\n0.683091 0.683091 0.250240 Mg\n0.574090 0.574090 0.575823 Mg\n0.723075 0.723075 0.421682 Mg\n0.633262 0.633262 0.050335 Si\n0.800609 0.800609 0.953223 Si\n0.147604 0.147604 0.133319 Si\n0.288272 0.288272 0.870757 Si\n0.125154 0.125154 0.679313 Si\n0.311214 0.311214 0.320812 Si\n0.841380 0.841380 0.545653 Si\n0.016223 0.016223 0.452857 Si\n0.330276 0.330276 0.628524 Si\n0.496836 0.496836 0.369023 Si\n0.336708 0.336708 0.176527 Si\n0.102004 0.102004 0.822799 Si\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.42955188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.969000Z",
"spacegroup": 8
},
{
"id": "mp-1044092",
"created_at": "2022-09-04T14:41:48.341969Z",
"structure_string": "Pr2 Mg2 Ti4 O12\n1.0\n5.363312 0.000000 0.000000\n0.000000 5.530803 0.000000\n0.000000 0.000000 7.700707\nPr Mg Ti O\n2 2 4 12\ndirect\n0.010299 0.702485 0.000000 Pr\n0.510299 0.297515 0.500000 Pr\n0.482079 0.203802 0.000000 Mg\n0.982079 0.796198 0.500000 Mg\n0.000682 0.244484 0.750666 Ti\n0.000682 0.244484 0.249334 Ti\n0.500682 0.755516 0.250666 Ti\n0.500682 0.755516 0.749334 Ti\n0.079970 0.207740 0.500000 O\n0.216407 0.968924 0.801692 O\n0.216407 0.968924 0.198308 O\n0.310556 0.445004 0.191860 O\n0.310556 0.445004 0.808140 O\n0.372523 0.727276 0.500000 O\n0.579970 0.792260 0.000000 O\n0.716407 0.031076 0.698308 O\n0.716407 0.031076 0.301692 O\n0.810556 0.554996 0.691860 O\n0.810556 0.554996 0.308140 O\n0.872523 0.272724 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Pr-Ti",
"density": 5.189507838597208,
"density_atomic": 0.08755443393548568,
"volume": 228.42932220585155,
"volume_molar": 6.8781676601751585,
"formula_full": "Pr2 Mg2 Ti4 O12",
"formula_reduced": "PrMgTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -171.97043756,
"energy_per_atom": -8.598521878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.72643756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8179828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.534000Z",
"spacegroup": 31
}
]
}