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{
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{
"id": "mp-1048209",
"created_at": "2022-09-04T14:46:20.746415Z",
"structure_string": "Ba2 Ti3 O7\n1.0\n3.953998 -0.001485 -0.012300\n-0.001374 4.012928 0.006041\n-0.039036 0.017783 12.064093\nBa Ti O\n2 3 7\ndirect\n0.501280 0.492150 0.821750 Ba\n0.506601 0.489416 0.178560 Ba\n0.008306 0.976326 0.672643 Ti\n0.019466 0.970962 0.327744 Ti\n0.002728 0.991796 0.000167 Ti\n0.001671 0.492588 0.000157 O\n0.483145 0.013279 0.662870 O\n0.493979 0.008082 0.337493 O\n0.987579 0.521778 0.661403 O\n0.998211 0.516213 0.338918 O\n0.999685 0.995711 0.834107 O\n0.004273 0.993171 0.166205 O\n",
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{
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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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"elements": [
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"formula_full": "Ba4 Ti3 O10",
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"spacegroup": 42
},
{
"id": "mp-5986",
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"structure_string": "Ba1 Ti1 O3\n1.0\n4.004457 0.000000 0.000000\n0.000000 4.004457 0.000000\n0.000000 0.000000 4.200636\nBa Ti O\n1 1 3\ndirect\n0.500000 0.500000 0.004136 Ba\n0.000000 0.000000 0.524313 Ti\n0.000000 0.500000 0.479349 O\n0.500000 0.000000 0.479349 O\n0.000000 0.000000 0.958854 O\n",
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"formula_full": "Ba1 Ti1 O3",
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"spacegroup": 99
},
{
"id": "mp-5933",
"created_at": "2022-09-04T14:43:51.593994Z",
"structure_string": "Ba6 Ti6 O18\n1.0\n2.893779 -5.012172 0.000000\n2.893779 5.012172 0.000000\n0.000000 0.000000 14.097085\nBa Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.403327 Ba\n0.666667 0.333333 0.903327 Ba\n0.666667 0.333333 0.596673 Ba\n0.333333 0.666667 0.096673 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.653873 Ti\n0.666667 0.333333 0.153873 Ti\n0.666667 0.333333 0.346127 Ti\n0.333333 0.666667 0.846127 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.834722 0.165278 0.419431 O\n0.834722 0.669443 0.419431 O\n0.330557 0.165278 0.419431 O\n0.669443 0.834722 0.919431 O\n0.165278 0.330557 0.580569 O\n0.165278 0.834722 0.919431 O\n0.165278 0.330557 0.919431 O\n0.834722 0.165278 0.080569 O\n0.330557 0.165278 0.080569 O\n0.669443 0.834722 0.580569 O\n0.165278 0.834722 0.580569 O\n0.834722 0.669443 0.080569 O\n0.517924 0.035849 0.250000 O\n0.482076 0.517924 0.750000 O\n0.035849 0.517924 0.750000 O\n0.964151 0.482076 0.250000 O\n0.517924 0.482076 0.250000 O\n0.482076 0.964151 0.750000 O\n",
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"volume": 408.9315707908669,
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"formula_full": "Ba6 Ti6 O18",
"formula_reduced": "BaTiO3",
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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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"density": 4.421075325313217,
"density_atomic": 0.08418480812595622,
"volume": 475.1451109819306,
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"formula_full": "Ba2 Ti12 O26",
"formula_reduced": "BaTi6O13",
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"energy": -367.46143638,
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"spacegroup": 2
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{
"id": "mp-27790",
"created_at": "2022-09-04T14:42:53.530262Z",
"structure_string": "Ba4 Ti20 O44\n1.0\n14.244505 0.000000 0.000000\n0.000000 7.624841 0.000000\n0.000000 6.501776 7.653885\nBa Ti O\n4 20 44\ndirect\n0.582192 0.035207 0.263932 Ba\n0.082192 0.964793 0.236068 Ba\n0.417808 0.964793 0.736068 Ba\n0.917808 0.035207 0.763932 Ba\n0.490102 0.477969 0.269535 Ti\n0.990102 0.522031 0.230465 Ti\n0.509898 0.522031 0.730465 Ti\n0.009898 0.477969 0.769535 Ti\n0.839539 0.704130 0.550975 Ti\n0.339539 0.295870 0.949025 Ti\n0.160461 0.295870 0.449025 Ti\n0.660461 0.704130 0.050975 Ti\n0.824901 0.490381 0.929767 Ti\n0.324901 0.509619 0.570233 Ti\n0.175099 0.509619 0.070233 Ti\n0.675099 0.490381 0.429767 Ti\n0.839671 0.976200 0.154653 Ti\n0.339671 0.023800 0.345347 Ti\n0.160329 0.023800 0.845347 Ti\n0.660329 0.976200 0.654653 Ti\n0.823580 0.238950 0.309723 Ti\n0.323580 0.761050 0.190277 Ti\n0.176420 0.761050 0.690277 Ti\n0.676420 0.238950 0.809723 Ti\n0.928157 0.787267 0.171207 O\n0.428157 0.212733 0.328793 O\n0.071843 0.212733 0.828793 O\n0.571843 0.787267 0.671207 O\n0.896016 0.980142 0.339653 O\n0.396016 0.019858 0.160347 O\n0.103984 0.019858 0.660347 O\n0.603984 0.980142 0.839653 O\n0.902075 0.498904 0.087166 O\n0.402075 0.501096 0.412834 O\n0.097925 0.501096 0.912834 O\n0.597925 0.498904 0.587166 O\n0.912852 0.246401 0.975095 O\n0.412852 0.753599 0.524905 O\n0.087148 0.753599 0.024905 O\n0.587148 0.246401 0.475095 O\n0.908788 0.700670 0.728073 O\n0.926190 0.493883 0.607021 O\n0.073810 0.506117 0.392979 O\n0.573810 0.493883 0.107021 O\n0.916589 0.280516 0.415334 O\n0.416589 0.719484 0.084666 O\n0.083411 0.719484 0.584666 O\n0.583411 0.280516 0.915334 O\n0.748158 0.989216 0.005147 O\n0.248158 0.010784 0.494853 O\n0.251842 0.010784 0.994853 O\n0.751842 0.989216 0.505147 O\n0.740776 0.731469 0.875435 O\n0.240776 0.268531 0.624565 O\n0.259224 0.268531 0.124565 O\n0.759224 0.731469 0.375435 O\n0.759136 0.478832 0.756737 O\n0.259136 0.521168 0.743263 O\n0.240864 0.521168 0.243263 O\n0.740864 0.478832 0.256737 O\n0.739627 0.234265 0.628753 O\n0.239627 0.765735 0.871247 O\n0.260373 0.765735 0.371247 O\n0.760373 0.234265 0.128753 O\n0.591212 0.700670 0.228073 O\n0.091212 0.299330 0.271927 O\n0.408788 0.299330 0.771927 O\n0.426190 0.506117 0.892979 O\n",
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"volume": 831.3044139307269,
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"formula_full": "Ba4 Ti20 O44",
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"spacegroup": 14
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{
"id": "mp-36194",
"created_at": "2022-09-04T14:42:51.089333Z",
"structure_string": "Ba2 Ti1 O4\n1.0\n3.982053 0.000000 0.000000\n0.000000 3.982053 0.000000\n0.000000 0.000000 8.788151\nBa Ti O\n2 1 4\ndirect\n0.000000 0.000000 0.725571 Ba\n0.000000 0.000000 0.274429 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.726617 O\n0.500000 0.500000 0.273383 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Ba2 Ti1 O4",
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{
"id": "mp-531527",
"created_at": "2022-09-04T14:39:59.887765Z",
"structure_string": "Ba3 Ti20 O40\n1.0\n7.456423 7.166553 0.000000\n-7.456423 7.166553 0.000000\n0.000000 7.025147 7.305210\nBa Ti O\n3 20 40\ndirect\n0.366041 0.633959 0.000000 Ba\n0.633959 0.366041 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.262646 0.065726 0.182695 Ti\n0.065726 0.262646 0.182695 Ti\n0.153108 0.153108 0.508736 Ti\n0.655301 0.057648 0.469030 Ti\n0.057648 0.655301 0.469030 Ti\n0.659177 0.659177 0.181992 Ti\n0.449420 0.252361 0.483332 Ti\n0.252361 0.449420 0.483332 Ti\n0.873096 0.471266 0.180764 Ti\n0.471266 0.873096 0.180764 Ti\n0.528734 0.126904 0.819236 Ti\n0.126904 0.528734 0.819236 Ti\n0.747639 0.550580 0.516668 Ti\n0.550580 0.747639 0.516668 Ti\n0.340823 0.340823 0.818008 Ti\n0.942352 0.344699 0.530970 Ti\n0.344699 0.942352 0.530970 Ti\n0.846892 0.846892 0.491264 Ti\n0.934274 0.737354 0.817305 Ti\n0.737354 0.934274 0.817305 Ti\n0.038162 0.038162 0.282328 O\n0.097337 0.497855 0.051015 O\n0.497855 0.097337 0.051015 O\n0.302419 0.302419 0.051281 O\n0.057953 0.260005 0.380773 O\n0.260005 0.057953 0.380773 O\n0.345265 0.345265 0.348456 O\n0.541304 0.141171 0.355967 O\n0.141171 0.541304 0.355967 O\n0.060512 0.257234 0.642853 O\n0.257234 0.060512 0.642853 O\n0.438939 0.642789 0.279834 O\n0.642789 0.438939 0.279834 O\n0.841293 0.242750 0.285010 O\n0.242750 0.841293 0.285010 O\n0.894117 0.698176 0.051971 O\n0.698176 0.894117 0.051971 O\n0.143195 0.544486 0.615432 O\n0.544486 0.143195 0.615432 O\n0.342750 0.342750 0.620740 O\n0.657250 0.657250 0.379260 O\n0.455514 0.856805 0.384568 O\n0.856805 0.455514 0.384568 O\n0.301824 0.105883 0.948029 O\n0.105883 0.301824 0.948029 O\n0.757250 0.158707 0.714990 O\n0.158707 0.757250 0.714990 O\n0.561061 0.357211 0.720166 O\n0.357211 0.561061 0.720166 O\n0.742766 0.939488 0.357147 O\n0.939488 0.742766 0.357147 O\n0.858829 0.458696 0.644033 O\n0.458696 0.858829 0.644033 O\n0.654735 0.654735 0.651544 O\n0.739995 0.942047 0.619227 O\n0.942047 0.739995 0.619227 O\n0.697581 0.697581 0.948719 O\n0.502145 0.902663 0.948985 O\n0.902663 0.502145 0.948985 O\n0.961838 0.961838 0.717672 O\n",
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{
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{
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}