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{
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"results": [
{
"id": "mp-752852",
"created_at": "2022-09-04T14:43:06.945521Z",
"structure_string": "Ba1 Ti8 O16\n1.0\n5.974624 0.000000 0.000000\n-1.501348 -7.159975 0.000000\n-1.500031 0.237600 -7.292462\nBa Ti O\n1 8 16\ndirect\n0.021246 0.999835 0.000709 Ba\n0.577076 0.481955 0.820219 Ti\n0.076834 0.495556 0.815643 Ti\n0.662965 0.179007 0.470343 Ti\n0.169148 0.187206 0.486189 Ti\n0.831502 0.813384 0.511717 Ti\n0.338370 0.820895 0.531570 Ti\n0.922616 0.502849 0.184476 Ti\n0.425250 0.519558 0.179281 Ti\n0.830143 0.354633 0.945639 O\n0.322555 0.356494 0.944585 O\n0.978288 0.304056 0.617599 O\n0.484701 0.306222 0.613741 O\n0.852800 0.036669 0.354630 O\n0.346035 0.037640 0.357182 O\n0.840620 0.643033 0.720544 O\n0.340248 0.634744 0.715332 O\n0.660523 0.365023 0.284921 O\n0.162282 0.357009 0.279174 O\n0.149409 0.963140 0.645936 O\n0.655885 0.962190 0.641699 O\n0.023736 0.696049 0.382541 O\n0.516363 0.693599 0.386299 O\n0.679643 0.642996 0.055639 O\n0.172813 0.646256 0.054394 O\n",
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{
"id": "mp-774530",
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"structure_string": "Ba8 Ti22 O52\n1.0\n3.932767 9.224744 0.000000\n-3.932767 9.224744 0.000000\n0.000000 6.836664 15.149868\nBa Ti O\n8 22 52\ndirect\n0.092795 0.611430 0.059558 Ba\n0.611430 0.092795 0.059558 Ba\n0.884543 0.884543 0.454746 Ba\n0.383971 0.383971 0.449484 Ba\n0.115457 0.115457 0.545254 Ba\n0.616029 0.616029 0.550516 Ba\n0.907205 0.388570 0.940442 Ba\n0.388570 0.907205 0.940442 Ba\n0.491421 0.491421 0.117817 Ti\n0.981500 0.981500 0.121457 Ti\n0.135734 0.135734 0.168117 Ti\n0.640415 0.640415 0.167551 Ti\n0.265150 0.265150 0.245422 Ti\n0.235342 0.735080 0.262008 Ti\n0.735080 0.235342 0.262008 Ti\n0.862676 0.377813 0.327051 Ti\n0.377813 0.862676 0.327051 Ti\n0.998284 0.525093 0.376861 Ti\n0.525093 0.998284 0.376861 Ti\n0.001716 0.474907 0.623139 Ti\n0.474907 0.001716 0.623139 Ti\n0.137324 0.622187 0.672949 Ti\n0.622187 0.137324 0.672949 Ti\n0.764658 0.264920 0.737992 Ti\n0.264920 0.764658 0.737992 Ti\n0.734850 0.734850 0.754578 Ti\n0.864266 0.864266 0.831883 Ti\n0.359585 0.359585 0.832449 Ti\n0.508579 0.508579 0.882183 Ti\n0.018500 0.018500 0.878543 Ti\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.605863 0.605863 0.074540 O\n0.118058 0.118058 0.070952 O\n0.244168 0.244168 0.133784 O\n0.741731 0.741731 0.105951 O\n0.879913 0.879913 0.158795 O\n0.371950 0.371950 0.170134 O\n0.243009 0.736323 0.138851 O\n0.736323 0.243009 0.138851 O\n0.865081 0.364618 0.200333 O\n0.364618 0.865081 0.200333 O\n0.004189 0.484255 0.268127 O\n0.484255 0.004189 0.268127 O\n0.495725 0.495725 0.243710 O\n0.001942 0.001942 0.238619 O\n0.134988 0.134988 0.300226 O\n0.626567 0.626567 0.299494 O\n0.263961 0.263961 0.366912 O\n0.760313 0.760313 0.384429 O\n0.123044 0.632511 0.330803 O\n0.632511 0.123044 0.330803 O\n0.252218 0.762595 0.366412 O\n0.762595 0.252218 0.366412 O\n0.881300 0.392564 0.428630 O\n0.392564 0.881300 0.428630 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.118700 0.607436 0.571370 O\n0.607436 0.118700 0.571370 O\n0.747782 0.237405 0.633588 O\n0.237405 0.747782 0.633588 O\n0.876956 0.367489 0.669197 O\n0.367489 0.876956 0.669197 O\n0.736039 0.736039 0.633088 O\n0.239687 0.239687 0.615571 O\n0.865012 0.865012 0.699774 O\n0.373433 0.373433 0.700506 O\n0.998058 0.998058 0.761381 O\n0.504275 0.504275 0.756290 O\n0.995811 0.515745 0.731873 O\n0.515745 0.995811 0.731873 O\n0.635382 0.134919 0.799667 O\n0.134919 0.635382 0.799667 O\n0.756991 0.263677 0.861149 O\n0.263677 0.756991 0.861149 O\n0.120087 0.120087 0.841205 O\n0.628050 0.628050 0.829866 O\n0.755832 0.755832 0.866216 O\n0.258269 0.258269 0.894049 O\n0.881942 0.881942 0.929048 O\n0.394137 0.394137 0.925460 O\n",
"nsites": 82,
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"elements": [
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"density": 4.507200424551646,
"density_atomic": 0.07459718995898823,
"volume": 1099.2371166404748,
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"formula_full": "Ba8 Ti22 O52",
"formula_reduced": "Ba4Ti11O26",
"formula_anonymous": "A4B11C26",
"energy": -733.42196098,
"energy_per_atom": -8.944170255853658,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:21.585000Z",
"spacegroup": 12
},
{
"id": "mp-3397",
"created_at": "2022-09-04T14:44:04.850362Z",
"structure_string": "Ba8 Ti4 O16\n1.0\n7.774553 0.000000 0.000000\n0.000000 6.239858 0.000000\n0.000000 5.521049 10.659138\nBa Ti O\n8 4 16\ndirect\n0.996951 0.975569 0.300977 Ba\n0.496951 0.024431 0.199023 Ba\n0.003049 0.024431 0.699023 Ba\n0.503049 0.975569 0.800977 Ba\n0.660383 0.305174 0.426792 Ba\n0.160383 0.694826 0.073208 Ba\n0.339617 0.694826 0.573208 Ba\n0.839617 0.305174 0.926792 Ba\n0.220133 0.344356 0.416582 Ti\n0.720133 0.655644 0.083418 Ti\n0.779867 0.655644 0.583418 Ti\n0.279867 0.344356 0.916582 Ti\n0.319404 0.265345 0.570428 O\n0.819404 0.734655 0.929572 O\n0.680596 0.734655 0.429572 O\n0.180596 0.265345 0.070428 O\n0.325169 0.143042 0.363002 O\n0.825169 0.856958 0.136998 O\n0.674831 0.856958 0.636998 O\n0.174831 0.143042 0.863002 O\n0.255591 0.666261 0.308834 O\n0.755591 0.333739 0.191166 O\n0.744409 0.333739 0.691166 O\n0.244409 0.666261 0.808834 O\n0.007206 0.724608 0.563512 O\n0.507206 0.275392 0.936488 O\n0.992794 0.275392 0.436488 O\n0.492794 0.724608 0.063512 O\n",
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"nelements": 3,
"elements": [
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"density_atomic": 0.054148422802327026,
"volume": 517.0972403428286,
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"formula_full": "Ba8 Ti4 O16",
"formula_reduced": "Ba2TiO4",
"formula_anonymous": "AB2C4",
"energy": -221.27569766,
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"updated_at": "2021-11-28T01:36:29.607000Z",
"spacegroup": 14
},
{
"id": "mp-504715",
"created_at": "2022-09-04T14:41:00.396559Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n4.649145 0.000000 0.000000\n0.000000 4.649145 0.000000\n0.000000 0.000000 4.649145\nBa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Ti1 O3",
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"updated_at": "2021-11-28T01:35:19.970000Z",
"spacegroup": 221
},
{
"id": "mp-1047421",
"created_at": "2022-09-04T14:40:25.913943Z",
"structure_string": "Ba1 Ti4 O8\n1.0\n2.892531 -5.010011 0.000000\n2.892531 5.010011 0.000000\n0.000000 0.000000 7.958697\nBa Ti O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765218 Ti\n0.666667 0.333333 0.765218 Ti\n0.333333 0.666667 0.234782 Ti\n0.666667 0.333333 0.234782 Ti\n0.368134 0.368134 0.722897 O\n0.631866 0.000000 0.722897 O\n0.000000 0.631866 0.722897 O\n0.631866 0.631866 0.277103 O\n0.000000 0.368134 0.277103 O\n0.368134 0.000000 0.277103 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Ba2 Ti8 O18\n1.0\n3.819538 0.000000 0.000000\n0.000000 6.396792 0.000000\n0.000000 0.000000 14.716143\nBa Ti O\n2 8 18\ndirect\n0.000000 0.714516 0.500000 Ba\n0.500000 0.285484 0.000000 Ba\n0.500000 0.252133 0.378092 Ti\n0.000000 0.747867 0.121908 Ti\n0.500000 0.252133 0.621908 Ti\n0.000000 0.747867 0.878092 Ti\n0.500000 0.804932 0.288296 Ti\n0.000000 0.195068 0.211704 Ti\n0.500000 0.804932 0.711704 Ti\n0.000000 0.195068 0.788296 Ti\n0.500000 0.336672 0.500000 O\n0.000000 0.663328 0.000000 O\n0.500000 0.563041 0.346326 O\n0.000000 0.436959 0.153674 O\n0.500000 0.563041 0.653674 O\n0.000000 0.436959 0.846326 O\n0.500000 0.957643 0.400967 O\n0.000000 0.042357 0.099033 O\n0.500000 0.957643 0.599033 O\n0.000000 0.042357 0.900967 O\n0.000000 0.847454 0.260583 O\n0.500000 0.152546 0.239417 O\n0.000000 0.847454 0.739417 O\n0.500000 0.152546 0.760583 O\n0.000000 0.259538 0.349136 O\n0.500000 0.740462 0.150864 O\n0.000000 0.259538 0.650864 O\n0.500000 0.740462 0.849136 O\n",
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"formula_full": "Ba2 Ti8 O18",
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"updated_at": "2021-11-28T01:35:07.393000Z",
"spacegroup": 59
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{
"id": "mp-504457",
"created_at": "2022-09-04T14:41:59.693132Z",
"structure_string": "Ba2 Ti12 O26\n1.0\n7.571155 0.000000 0.000000\n3.728416 6.651192 0.000000\n2.680505 1.972131 9.435494\nBa Ti O\n2 12 26\ndirect\n0.676219 0.031160 0.131731 Ba\n0.323781 0.968840 0.868269 Ba\n0.207457 0.460352 0.018615 Ti\n0.130780 0.275305 0.496218 Ti\n0.920883 0.914926 0.768972 Ti\n0.318068 0.627864 0.248513 Ti\n0.792543 0.539648 0.981385 Ti\n0.247672 0.491395 0.719974 Ti\n0.407021 0.845656 0.496148 Ti\n0.681932 0.372136 0.751487 Ti\n0.752328 0.508605 0.280026 Ti\n0.079117 0.085074 0.231028 Ti\n0.869220 0.724695 0.503782 Ti\n0.592979 0.154344 0.503852 Ti\n0.168776 0.011284 0.612014 O\n0.562806 0.674093 0.141041 O\n0.982954 0.276921 0.365941 O\n0.118902 0.554587 0.391139 O\n0.367310 0.459736 0.127682 O\n0.154083 0.708920 0.861172 O\n0.831224 0.988716 0.387986 O\n0.127449 0.869603 0.147773 O\n0.259851 0.171584 0.109050 O\n0.017046 0.723079 0.634059 O\n0.723353 0.150522 0.639373 O\n0.632690 0.540264 0.872318 O\n0.690877 0.710901 0.376362 O\n0.944153 0.582240 0.116742 O\n0.276647 0.849478 0.360627 O\n0.602137 0.873990 0.599402 O\n0.740149 0.828416 0.890950 O\n0.309123 0.289099 0.623638 O\n0.452292 0.586561 0.625894 O\n0.397863 0.126010 0.400598 O\n0.881098 0.445413 0.608861 O\n0.872551 0.130397 0.852227 O\n0.845917 0.291080 0.138828 O\n0.055847 0.417760 0.883258 O\n0.547708 0.413439 0.374106 O\n0.437194 0.325907 0.858959 O\n",
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"formula_full": "Ba2 Ti12 O26",
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{
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