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{
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{
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"structure_string": "Ta2 Ti2 Cu3 O12\n1.0\n3.759123 5.288172 0.000000\n-3.759123 5.288172 0.000000\n0.000000 5.285261 5.332120\nTa Ti Cu O\n2 2 3 12\ndirect\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.183787 0.183787 0.505492 O\n0.816213 0.816213 0.494508 O\n0.818818 0.818818 0.870410 O\n0.181182 0.181182 0.129590 O\n0.506713 0.871852 0.311013 O\n0.493287 0.128148 0.688987 O\n0.871852 0.506713 0.311013 O\n0.128148 0.493287 0.688987 O\n0.310497 0.688951 0.182751 O\n0.689503 0.311049 0.817249 O\n0.311049 0.689503 0.817249 O\n0.688951 0.310497 0.182751 O\n",
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"formula_full": "Ta2 Ti2 Cu3 O12",
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{
"id": "mp-1217934",
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"structure_string": "Ta2 Ti2 Fe8\n1.0\n-2.360725 -4.089986 -0.000069\n-2.360725 4.089986 0.000069\n0.000000 -0.000130 -7.811974\nTa Ti Fe\n2 2 8\ndirect\n0.666609 0.333391 0.570247 Ta\n0.333391 0.666609 0.429753 Ta\n0.333290 0.666710 0.062295 Ti\n0.666710 0.333290 0.937705 Ti\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.170267 0.340615 0.751745 Fe\n0.170355 0.829645 0.751816 Fe\n0.659385 0.829733 0.751745 Fe\n0.829733 0.659385 0.248255 Fe\n0.829645 0.170355 0.248184 Fe\n0.340615 0.170267 0.248255 Fe\n",
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{
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"structure_string": "Ta2 Ti2 Ga2 O12\n1.0\n4.678346 0.000000 0.000000\n0.000000 4.678346 0.000000\n0.000000 0.000000 9.080803\nTa Ti Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.833438 Ta\n0.000000 0.000000 0.333438 Ta\n0.500000 0.500000 0.499367 Ti\n0.000000 0.000000 0.999367 Ti\n0.500000 0.500000 0.167342 Ga\n0.000000 0.000000 0.667342 Ga\n0.194816 0.805184 0.165777 O\n0.199312 0.800688 0.498996 O\n0.195402 0.804598 0.835153 O\n0.805184 0.194816 0.165777 O\n0.800688 0.199312 0.498996 O\n0.804598 0.195402 0.835153 O\n0.300688 0.300688 0.998996 O\n0.304598 0.304598 0.335153 O\n0.305184 0.305184 0.665777 O\n0.699312 0.699312 0.998996 O\n0.695402 0.695402 0.335153 O\n0.694816 0.694816 0.665777 O\n",
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{
"id": "mp-1218024",
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{
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"structure_string": "Ta2 Ti2 O8\n1.0\n-3.375698 3.375698 3.043030\n3.375698 -3.375698 3.043030\n3.375698 3.375698 -3.043030\nTa Ti O\n2 2 8\ndirect\n0.756197 0.256197 0.500000 Ta\n0.506197 0.506197 0.000000 Ta\n0.246488 0.746488 0.500000 Ti\n0.996488 0.996488 0.000000 Ti\n0.944241 0.744927 0.199313 O\n0.452441 0.253730 0.198711 O\n0.994927 0.295614 0.300687 O\n0.503730 0.805019 0.301289 O\n0.503730 0.202441 0.698711 O\n0.994927 0.694241 0.699313 O\n0.055019 0.253730 0.801289 O\n0.545614 0.744927 0.800687 O\n",
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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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{
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"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",
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{
"id": "mp-1366740",
"created_at": "2022-09-04T14:43:24.188151Z",
"structure_string": "Ta2 Ti2 Zn4 O12\n1.0\n7.696373 0.000000 0.000000\n0.000000 5.295754 0.000000\n0.000000 0.036854 5.344271\nTa Ti Zn O\n2 2 4 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.011961 0.017632 Zn\n0.750000 0.508219 0.546312 Zn\n0.250000 0.491781 0.453688 Zn\n0.250000 0.988039 0.982368 Zn\n0.435969 0.172990 0.181987 O\n0.566416 0.682927 0.320216 O\n0.564031 0.827010 0.818013 O\n0.066416 0.317073 0.679784 O\n0.250000 0.872983 0.555057 O\n0.433584 0.317073 0.679784 O\n0.933584 0.682927 0.320216 O\n0.064031 0.172990 0.181987 O\n0.750000 0.385410 0.931049 O\n0.935969 0.827010 0.818013 O\n0.250000 0.614590 0.068951 O\n0.750000 0.127017 0.444943 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ta-Ti-Zn",
"density": 6.946856625609553,
"density_atomic": 0.09181795439796278,
"volume": 217.82232169227842,
"volume_molar": 6.55878340950451,
"formula_full": "Ta2 Ti2 Zn4 O12",
"formula_reduced": "TaTiZn2O6",
"formula_anonymous": "ABC2D6",
"energy": -155.90015898,
"energy_per_atom": -7.7950079489999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.65615898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0081014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.777000Z",
"spacegroup": 11
},
{
"id": "mp-1208560",
"created_at": "2022-09-04T14:43:17.055660Z",
"structure_string": "Ta2 Tl2 Cl12\n1.0\n3.245006 6.164171 0.000000\n-3.245006 6.164171 0.000000\n0.000000 2.602461 12.246451\nTa Tl Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.881471 0.118529 0.750000 Tl\n0.118529 0.881471 0.250000 Tl\n0.462897 0.700324 0.603411 Cl\n0.537103 0.299676 0.396589 Cl\n0.299676 0.537103 0.896589 Cl\n0.700324 0.462897 0.103411 Cl\n0.370723 0.200847 0.659027 Cl\n0.629277 0.799153 0.340973 Cl\n0.799152 0.629277 0.840973 Cl\n0.200847 0.370723 0.159027 Cl\n0.795833 0.894077 0.040204 Cl\n0.204167 0.105923 0.959796 Cl\n0.105923 0.204167 0.459796 Cl\n0.894077 0.795833 0.540204 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"Cl"
],
"chemical_system": "Cl-Ta-Tl",
"density": 4.054016999381931,
"density_atomic": 0.032657997821714566,
"volume": 489.9259313858326,
"volume_molar": 18.44001825487241,
"formula_full": "Ta2 Tl2 Cl12",
"formula_reduced": "TaTlCl6",
"formula_anonymous": "ABC6",
"energy": -78.55946852999999,
"energy_per_atom": -4.909966783124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.19146853,
"band_gap": 2.7749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.394000Z",
"spacegroup": 15
}
]
}