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{
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"spacegroup": 225
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{
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{
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"structure_string": "Ta2 Ti2 Sb2 O12\n1.0\n4.898731 0.000000 0.000000\n-0.036835 5.563368 0.000000\n-2.439565 -0.214268 8.343664\nTa Ti Sb O\n2 2 2 12\ndirect\n0.585359 0.821949 0.651003 Ta\n0.414641 0.178051 0.348997 Ta\n0.937951 0.675179 0.346681 Ti\n0.062049 0.324821 0.653319 Ti\n0.300656 0.742588 0.999867 Sb\n0.699344 0.257412 0.000133 Sb\n0.092173 0.929532 0.277457 O\n0.820944 0.563505 0.725469 O\n0.907827 0.070468 0.722543 O\n0.179056 0.436495 0.274531 O\n0.655638 0.846988 0.436823 O\n0.219694 0.655254 0.560868 O\n0.344362 0.153012 0.563177 O\n0.780306 0.344746 0.439132 O\n0.654604 0.583951 0.136997 O\n0.518289 0.913482 0.863867 O\n0.345396 0.416049 0.863003 O\n0.481711 0.086518 0.136133 O\n",
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"formula_full": "Ta2 Ti2 Sb2 O12",
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{
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"created_at": "2022-09-04T14:42:10.592845Z",
"structure_string": "Ta1 Ti1 Se4\n1.0\n3.511875 0.000000 0.000000\n0.000000 6.118510 0.000000\n0.000000 0.020596 6.500934\nTa Ti Se\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ti\n0.000000 0.663341 0.755639 Se\n0.500000 0.169164 0.750715 Se\n0.500000 0.830836 0.249285 Se\n0.000000 0.336659 0.244361 Se\n",
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{
"id": "mp-861912",
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{
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"structure_string": "Ta1 Ti1 Te4\n1.0\n-1.870667 -3.236220 -0.000956\n-3.737982 -0.001935 -0.000956\n-0.003506 -0.002024 -14.132779\nTa Ti Te\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ti\n0.666763 0.666763 0.128086 Te\n0.666662 0.666662 0.622899 Te\n0.333338 0.333338 0.377101 Te\n0.333237 0.333237 0.871914 Te\n",
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{
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{
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{
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"id": "mp-1043827",
"created_at": "2022-09-04T14:48:11.326721Z",
"structure_string": "Ta2 Ti2 Zn2 P6 O24\n1.0\n9.336445 0.314651 0.219433\n5.197582 7.762303 0.219433\n5.197582 2.888438 7.208219\nTa Ti Zn P O\n2 2 2 6 24\ndirect\n0.350871 0.350871 0.350871 Ta\n0.850871 0.850871 0.850871 Ta\n0.150885 0.150885 0.150885 Ti\n0.650885 0.650885 0.650885 Ti\n0.003010 0.003010 0.003010 Zn\n0.503010 0.503010 0.503010 Zn\n0.028001 0.461961 0.757819 P\n0.461961 0.757819 0.028001 P\n0.757819 0.028001 0.461961 P\n0.257819 0.961961 0.528001 P\n0.528001 0.257819 0.961961 P\n0.961961 0.528001 0.257819 P\n0.142799 0.507448 0.252422 O\n0.252422 0.142799 0.507448 O\n0.072303 0.296563 0.933119 O\n0.507448 0.252422 0.142799 O\n0.007448 0.642799 0.752422 O\n0.194795 0.427780 0.572319 O\n0.296563 0.933119 0.072303 O\n0.427780 0.572319 0.194795 O\n0.259660 0.989051 0.349195 O\n0.572319 0.194795 0.427780 O\n0.072319 0.927780 0.694795 O\n0.349195 0.259660 0.989051 O\n0.642799 0.752422 0.007448 O\n0.933119 0.072303 0.296563 O\n0.433119 0.796563 0.572303 O\n0.752422 0.007448 0.642799 O\n0.572303 0.433119 0.796563 O\n0.694795 0.072319 0.927780 O\n0.796563 0.572303 0.433119 O\n0.989051 0.349195 0.259660 O\n0.489051 0.759660 0.849195 O\n0.927780 0.694795 0.072319 O\n0.759660 0.849195 0.489051 O\n0.849195 0.489051 0.759660 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ta",
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ta-Ti-Zn",
"density": 3.850649998145519,
"density_atomic": 0.07207346749187483,
"volume": 499.49032914308503,
"volume_molar": 8.355558528773301,
"formula_full": "Ta2 Ti2 Zn2 P6 O24",
"formula_reduced": "TaTiZn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -293.06622852,
"energy_per_atom": -8.14072857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.57822852,
"band_gap": 0.4513000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.370000Z",
"spacegroup": 161
}
]
}