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{
"id": "mp-771189",
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"structure_string": "Ba4 Ti3 O10\n1.0\n0.000000 2.902962 14.688736\n2.890018 0.000000 14.688736\n2.890018 2.902962 0.000000\nBa Ti O\n4 3 10\ndirect\n0.924674 0.940040 0.059960 Ba\n0.793396 0.804007 0.195993 Ba\n0.059960 0.075326 0.924674 Ba\n0.195993 0.206604 0.793396 Ba\n0.475935 0.524065 0.475935 Ti\n0.614760 0.659908 0.340092 Ti\n0.340092 0.385240 0.614760 Ti\n0.306199 0.286552 0.713448 O\n0.576712 0.559449 0.440551 O\n0.505498 0.494502 0.022029 O\n0.022029 0.977971 0.505498 O\n0.638842 0.635117 0.881707 O\n0.155666 0.118293 0.364883 O\n0.364883 0.361158 0.155666 O\n0.881707 0.844334 0.638842 O\n0.713448 0.693801 0.306199 O\n0.440551 0.423288 0.576712 O\n",
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{
"id": "mp-995191",
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"structure_string": "Ba1 Ti1 O3\n1.0\n2.903544 -2.924228 0.000000\n2.903544 2.924228 0.000000\n0.000000 0.000000 5.032511\nBa Ti O\n1 1 3\ndirect\n0.003352 0.996648 0.000000 Ba\n0.508998 0.491002 0.500000 Ti\n0.990330 0.009670 0.500000 O\n0.488830 0.012310 0.500000 O\n0.987690 0.511170 0.500000 O\n",
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"formula_full": "Ba1 Ti1 O3",
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"spacegroup": 38
},
{
"id": "mp-5020",
"created_at": "2022-09-04T14:45:14.121316Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n2.894230 -2.877336 0.000000\n2.894230 2.877336 0.000000\n0.033689 0.000000 4.080992\nBa Ti O\n1 1 3\ndirect\n0.002069 0.002069 0.002069 Ba\n0.516440 0.516440 0.516440 Ti\n0.973753 0.484619 0.484619 O\n0.484619 0.973753 0.484619 O\n0.484619 0.484619 0.973753 O\n",
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"formula_full": "Ba1 Ti1 O3",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -42.11953491,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.255000Z",
"spacegroup": 160
},
{
"id": "mp-1400415",
"created_at": "2022-09-04T14:47:16.181023Z",
"structure_string": "Ba2 Ti3 O8\n1.0\n3.948523 0.000000 0.000000\n0.000000 3.948523 0.000000\n0.000000 0.000000 11.944754\nBa Ti O\n2 3 8\ndirect\n0.500000 0.500000 0.180381 Ba\n0.500000 0.500000 0.819619 Ba\n0.000000 0.000000 0.333705 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.666295 Ti\n0.000000 0.500000 0.345524 O\n0.500000 0.000000 0.345524 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.173695 O\n0.000000 0.500000 0.654476 O\n0.500000 0.000000 0.654476 O\n0.000000 0.000000 0.826305 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"formula_full": "Ba2 Ti3 O8",
"formula_reduced": "Ba2Ti3O8",
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"spacegroup": 123
},
{
"id": "mp-759489",
"created_at": "2022-09-04T14:47:16.512532Z",
"structure_string": "Ba2 Ti16 O32\n1.0\n2.978780 10.039845 0.000000\n-2.978780 10.039845 0.000000\n0.000000 9.847393 10.397917\nBa Ti O\n2 16 32\ndirect\n0.980654 0.019346 0.500000 Ba\n0.729337 0.270663 0.000000 Ba\n0.338043 0.840752 0.670592 Ti\n0.844018 0.341427 0.659425 Ti\n0.411740 0.410182 0.828083 Ti\n0.906307 0.908518 0.841597 Ti\n0.484239 0.981833 0.855766 Ti\n0.992678 0.494295 0.850413 Ti\n0.732320 0.734095 0.355297 Ti\n0.244234 0.241824 0.350945 Ti\n0.758176 0.755766 0.649055 Ti\n0.265905 0.267680 0.644703 Ti\n0.018167 0.515761 0.144234 Ti\n0.505705 0.007322 0.149587 Ti\n0.091482 0.093693 0.158403 Ti\n0.589818 0.588260 0.171917 Ti\n0.159248 0.661957 0.329408 Ti\n0.658573 0.155982 0.340575 Ti\n0.531935 0.524640 0.793160 O\n0.022083 0.032758 0.795715 O\n0.113733 0.602923 0.958871 O\n0.607380 0.115611 0.960308 O\n0.141757 0.135058 0.539658 O\n0.637211 0.645964 0.541096 O\n0.726780 0.218108 0.704153 O\n0.217492 0.725937 0.707210 O\n0.311042 0.299826 0.848399 O\n0.803856 0.812588 0.843797 O\n0.050901 0.560376 0.347991 O\n0.562961 0.053019 0.344055 O\n0.175136 0.182549 0.840026 O\n0.681126 0.671642 0.841106 O\n0.932444 0.424149 0.340396 O\n0.421571 0.931708 0.340825 O\n0.575851 0.067556 0.659604 O\n0.068292 0.578429 0.659175 O\n0.328358 0.318874 0.158894 O\n0.817451 0.824864 0.159974 O\n0.439624 0.949099 0.652009 O\n0.946981 0.437039 0.655945 O\n0.187412 0.196144 0.156203 O\n0.700174 0.688958 0.151601 O\n0.274063 0.782508 0.292790 O\n0.781892 0.273220 0.295847 O\n0.864942 0.858243 0.460342 O\n0.354036 0.362789 0.458904 O\n0.884389 0.392620 0.039692 O\n0.397077 0.886267 0.041129 O\n0.967242 0.977917 0.204285 O\n0.475360 0.468065 0.206840 O\n",
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"volume": 621.9303909380684,
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"formula_full": "Ba2 Ti16 O32",
"formula_reduced": "BaTi8O16",
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"energy": -462.7580964,
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"spacegroup": 5
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{
"id": "mp-774530",
"created_at": "2022-09-04T14:44:02.197912Z",
"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",
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"formula_full": "Ba8 Ti22 O52",
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"spacegroup": 12
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{
"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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"formula_full": "Ba8 Ti4 O16",
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{
"id": "mp-644497",
"created_at": "2022-09-04T14:43:59.860274Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n3.294399 -4.473655 0.000000\n3.294399 4.473655 0.000000\n0.000000 0.000000 3.784210\nBa Ti O\n1 1 3\ndirect\n0.644134 0.644134 0.000000 Ba\n0.105801 0.105801 0.500000 Ti\n0.382081 0.382081 0.500000 O\n0.788963 0.099021 0.500000 O\n0.099021 0.788963 0.500000 O\n",
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{
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}