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{
"id": "mp-757206",
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"structure_string": "Ba2 Ti12 O24\n1.0\n-5.117609 5.117609 4.479176\n5.117609 -5.117609 4.479176\n5.117609 5.117609 -4.479176\nBa Ti O\n2 12 24\ndirect\n0.219221 0.219221 0.000000 Ba\n0.780779 0.780779 0.000000 Ba\n0.314520 0.831820 0.815492 Ti\n0.650178 0.169906 0.820084 Ti\n0.685480 0.168180 0.184508 Ti\n0.499028 0.314520 0.482700 Ti\n0.830094 0.650178 0.480273 Ti\n0.168180 0.983672 0.482700 Ti\n0.500972 0.685480 0.517300 Ti\n0.169906 0.349822 0.519727 Ti\n0.831820 0.016328 0.517300 Ti\n0.983672 0.500972 0.815492 Ti\n0.349822 0.830094 0.179916 Ti\n0.016328 0.499028 0.184508 Ti\n0.802787 0.847875 0.650661 O\n0.501353 0.873642 0.709586 O\n0.835944 0.208233 0.709586 O\n0.821636 0.467639 0.955268 O\n0.487629 0.133632 0.955268 O\n0.539931 0.836117 0.376049 O\n0.460069 0.163883 0.623951 O\n0.791767 0.501353 0.627711 O\n0.512371 0.866368 0.044732 O\n0.498647 0.126358 0.290414 O\n0.133632 0.178364 0.646003 O\n0.467639 0.512371 0.646003 O\n0.197213 0.152125 0.349339 O\n0.532361 0.487629 0.353997 O\n0.163883 0.539931 0.703814 O\n0.152125 0.802787 0.954912 O\n0.208233 0.498647 0.372289 O\n0.873642 0.164056 0.372289 O\n0.126358 0.835944 0.627711 O\n0.847875 0.197213 0.045088 O\n0.178364 0.532361 0.044732 O\n0.836117 0.460069 0.296186 O\n0.164056 0.791767 0.290414 O\n0.866368 0.821636 0.353997 O\n",
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{
"id": "mp-768357",
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"structure_string": "Ba2 Ti11 O24\n1.0\n-7.329141 0.000000 0.000000\n-0.316564 -7.399687 0.000000\n1.880081 1.772269 8.596653\nBa Ti O\n2 11 24\ndirect\n0.002959 0.999887 0.224491 Ba\n0.018224 0.005509 0.785761 Ba\n0.473219 0.183765 0.621809 Ti\n0.477184 0.187658 0.265923 Ti\n0.190621 0.508898 0.109975 Ti\n0.177166 0.536757 0.454231 Ti\n0.188492 0.509542 0.789081 Ti\n0.806912 0.479359 0.212233 Ti\n0.802039 0.487526 0.882557 Ti\n0.808943 0.471287 0.546172 Ti\n0.521465 0.835087 0.731973 Ti\n0.505875 0.838409 0.051481 Ti\n0.520184 0.819387 0.390044 Ti\n0.332445 0.029043 0.082716 O\n0.362441 0.043693 0.400858 O\n0.345795 0.030990 0.708553 O\n0.286771 0.371329 0.277209 O\n0.283813 0.378886 0.942490 O\n0.293710 0.379883 0.611850 O\n0.048226 0.645343 0.283408 O\n0.049406 0.647347 0.614594 O\n0.048709 0.649044 0.950724 O\n0.623174 0.291968 0.483606 O\n0.640751 0.295936 0.800254 O\n0.640263 0.289592 0.174828 O\n0.378099 0.701024 0.185559 O\n0.383934 0.701663 0.509669 O\n0.368406 0.714924 0.844584 O\n0.951218 0.357402 0.050306 O\n0.956541 0.359378 0.387513 O\n0.957264 0.360225 0.716679 O\n0.710334 0.625967 0.717388 O\n0.701071 0.619504 0.056365 O\n0.712298 0.628048 0.390883 O\n0.656072 0.929044 0.934333 O\n0.644739 0.950413 0.262117 O\n0.649182 0.952777 0.603524 O\n",
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"elements": [
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"formula_full": "Ba2 Ti11 O24",
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"spacegroup": 1
},
{
"id": "mp-1095218",
"created_at": "2022-09-04T14:46:27.517181Z",
"structure_string": "Ba2 Th2 Te8\n1.0\n3.303736 8.147307 0.000000\n-3.303736 8.147307 0.000000\n0.000000 6.649319 8.137715\nBa Th Te\n2 2 8\ndirect\n0.902589 0.902589 0.303054 Ba\n0.097411 0.097411 0.696946 Ba\n0.642171 0.642171 0.217812 Th\n0.357829 0.357829 0.782188 Th\n0.106607 0.606523 0.045362 Te\n0.393477 0.893393 0.954638 Te\n0.893393 0.393477 0.954638 Te\n0.606523 0.106607 0.045362 Te\n0.102169 0.102169 0.346764 Te\n0.897831 0.897831 0.653236 Te\n0.611112 0.611112 0.553325 Te\n0.388888 0.388888 0.446675 Te\n",
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"volume": 438.07844878606255,
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"formula_full": "Ba2 Th2 Te8",
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"formula_anonymous": "ABC4",
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{
"id": "mp-1192105",
"created_at": "2022-09-04T14:45:11.546816Z",
"structure_string": "Ba2 Th2 P4 O16\n1.0\n2.740395 6.496474 0.000000\n-2.740395 6.496474 0.000000\n0.000000 1.966266 9.416911\nBa Th P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.176219 0.823781 0.250000 Th\n0.823781 0.176219 0.750000 Th\n0.643608 0.173196 0.109774 P\n0.826804 0.356392 0.390226 P\n0.356392 0.826804 0.890226 P\n0.173196 0.643608 0.609774 P\n0.788168 0.905994 0.204765 O\n0.094006 0.211832 0.295235 O\n0.211832 0.094006 0.795235 O\n0.905994 0.788168 0.704765 O\n0.371027 0.408055 0.181192 O\n0.591945 0.628973 0.318808 O\n0.628973 0.591945 0.818808 O\n0.408055 0.371027 0.681192 O\n0.836682 0.215570 0.089378 O\n0.784430 0.163318 0.410622 O\n0.163318 0.784430 0.910622 O\n0.215570 0.836682 0.589378 O\n0.598006 0.147977 0.964904 O\n0.852023 0.401994 0.535096 O\n0.401994 0.852023 0.035096 O\n0.147977 0.598006 0.464904 O\n",
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"elements": [
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"formula_full": "Ba2 Th2 P4 O16",
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"spacegroup": 15
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{
"id": "mp-1206598",
"created_at": "2022-09-04T14:46:12.076239Z",
"structure_string": "Ba2 Th2 N4\n1.0\n-1.886760 -3.267965 0.000000\n-1.886760 3.267965 0.000000\n0.000000 0.000000 -12.916533\nBa Th N\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.250000 Ba\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.666667 0.333333 0.403155 N\n0.333333 0.666667 0.596845 N\n0.333333 0.666667 0.903155 N\n0.666667 0.333333 0.096845 N\n",
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{
"id": "mp-570615",
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"structure_string": "Ba2 Th2 Br12\n1.0\n4.387564 0.000000 0.000000\n0.000000 9.669504 0.000000\n0.000000 0.000000 13.420860\nBa Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.735832 Ba\n0.500000 0.250000 0.264168 Ba\n0.000000 0.750000 0.248673 Th\n0.000000 0.250000 0.751327 Th\n0.000000 0.032423 0.153754 Br\n0.000000 0.750000 0.568373 Br\n0.500000 0.250000 0.900481 Br\n0.500000 0.750000 0.099519 Br\n0.000000 0.250000 0.431627 Br\n0.500000 0.418295 0.649813 Br\n0.000000 0.467577 0.153754 Br\n0.000000 0.967577 0.846246 Br\n0.500000 0.581705 0.350187 Br\n0.500000 0.918295 0.350187 Br\n0.000000 0.532423 0.846246 Br\n0.500000 0.081705 0.649813 Br\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:15.182652Z",
"structure_string": "Ba2 Te6\n1.0\n8.087979 0.000000 0.000000\n0.000000 8.087979 0.000000\n0.000000 0.000000 4.414176\nBa Te\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.802550 0.697450 0.503109 Te\n0.302550 0.802550 0.496891 Te\n0.000000 0.500000 0.107531 Te\n0.500000 0.000000 0.892469 Te\n0.197450 0.302550 0.503109 Te\n0.697450 0.197450 0.496891 Te\n",
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{
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"structure_string": "Ba2 Te4 O12\n1.0\n2.831459 -6.566149 0.000000\n2.831459 6.566149 0.000000\n0.000000 0.000000 7.461716\nBa Te O\n2 4 12\ndirect\n0.722077 0.277923 0.750000 Ba\n0.277923 0.722077 0.250000 Ba\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.584791 0.415209 0.250000 Te\n0.415209 0.584791 0.750000 Te\n0.868423 0.658315 0.044754 O\n0.658315 0.868423 0.955246 O\n0.131577 0.341685 0.544754 O\n0.341685 0.131577 0.455246 O\n0.131577 0.341685 0.955246 O\n0.341685 0.131577 0.044754 O\n0.048416 0.951584 0.750000 O\n0.951584 0.048416 0.250000 O\n0.274089 0.725911 0.750000 O\n0.725911 0.274089 0.250000 O\n0.658315 0.868423 0.544754 O\n0.868423 0.658315 0.455246 O\n",
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{
"id": "mp-29177",
"created_at": "2022-09-04T14:44:21.632466Z",
"structure_string": "Ba2 Te4 F20\n1.0\n2.476221 8.825635 0.000000\n-2.476221 8.825635 0.000000\n0.000000 4.018059 9.679446\nBa Te F\n2 4 20\ndirect\n0.957172 0.042828 0.250000 Ba\n0.042828 0.957172 0.750000 Ba\n0.602645 0.713870 0.431662 Te\n0.286130 0.397355 0.068338 Te\n0.397355 0.286130 0.568338 Te\n0.713870 0.602645 0.931662 Te\n0.448065 0.956915 0.255552 F\n0.043085 0.551935 0.244448 F\n0.551935 0.043085 0.744448 F\n0.956915 0.448065 0.755552 F\n0.811743 0.401795 0.344200 F\n0.598205 0.188257 0.155800 F\n0.507180 0.640582 0.122071 F\n0.359418 0.492820 0.377929 F\n0.492820 0.359418 0.877929 F\n0.640582 0.507180 0.622071 F\n0.057891 0.277676 0.037207 F\n0.722324 0.942109 0.462793 F\n0.942109 0.722324 0.962793 F\n0.277676 0.057891 0.537207 F\n0.821574 0.300735 0.947107 F\n0.699265 0.178426 0.552893 F\n0.178426 0.699265 0.052893 F\n0.300735 0.821574 0.447107 F\n0.401795 0.811743 0.844200 F\n0.188257 0.598205 0.655800 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Te",
"F"
],
"chemical_system": "Ba-F-Te",
"density": 4.572643947974345,
"density_atomic": 0.06145503723688072,
"volume": 423.07353748370593,
"volume_molar": 9.799263055992359,
"formula_full": "Ba2 Te4 F20",
"formula_reduced": "BaTe2F10",
"formula_anonymous": "AB2C10",
"energy": -130.28145648,
"energy_per_atom": -5.010825249230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.04145648,
"band_gap": 4.8686,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.821000Z",
"spacegroup": 15
},
{
"id": "mp-2150",
"created_at": "2022-09-04T14:43:14.071080Z",
"structure_string": "Ba2 Te4\n1.0\n-3.618460 3.618460 4.573567\n3.618460 -3.618460 4.573567\n3.618460 3.618460 -4.573567\nBa Te\n2 4\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.361930 0.861930 0.223860 Te\n0.861930 0.638070 0.500000 Te\n0.638070 0.138070 0.776140 Te\n0.138070 0.361930 0.500000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"Te"
],
"chemical_system": "Ba-Te",
"density": 5.442344624343,
"density_atomic": 0.02504890012932796,
"volume": 239.5314751953931,
"volume_molar": 24.041537667951765,
"formula_full": "Ba2 Te4",
"formula_reduced": "BaTe2",
"formula_anonymous": "AB2",
"energy": -25.25828277,
"energy_per_atom": -4.209713795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.57028277,
"band_gap": 0.3512999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.611000Z",
"spacegroup": 140
}
]
}