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{
"id": "mp-28395",
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"structure_string": "B12 P2\n1.0\n4.314656 -2.996527 0.000000\n4.314656 2.996527 0.000000\n2.233568 0.000000 4.754640\nB P\n12 2\ndirect\n0.717582 0.183865 0.183865 B\n0.183865 0.183865 0.717582 B\n0.183865 0.717582 0.183865 B\n0.816135 0.282418 0.816135 B\n0.282418 0.816135 0.816135 B\n0.816135 0.816135 0.282418 B\n0.326438 0.012809 0.012809 B\n0.012809 0.012809 0.326438 B\n0.012809 0.326438 0.012809 B\n0.987191 0.673562 0.987191 B\n0.673562 0.987191 0.987191 B\n0.987191 0.987191 0.673562 B\n0.405139 0.405139 0.405139 P\n0.594861 0.594861 0.594861 P\n",
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{
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{
"id": "mp-1183811",
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"structure_string": "Ce2 Mg1 Pb1\n1.0\n0.000000 3.875961 3.875961\n3.875961 0.000000 3.875961\n3.875961 3.875961 0.000000\nCe Mg Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pb\n",
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"formula_full": "Ce2 Mg1 Pb1",
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},
{
"id": "mp-1026841",
"created_at": "2022-09-04T14:40:37.960928Z",
"structure_string": "Na1 Li1 Mg14\n1.0\n6.452530 0.024385 0.000000\n-3.205146 5.551476 0.000000\n0.000000 0.000000 10.348100\nNa Li Mg\n1 1 14\ndirect\n0.166148 0.833073 0.125000 Na\n0.166024 0.333012 0.125000 Li\n0.167317 0.333658 0.625000 Mg\n0.167056 0.833527 0.625000 Mg\n0.667567 0.333925 0.125000 Mg\n0.665961 0.333132 0.625000 Mg\n0.667567 0.833641 0.125000 Mg\n0.665961 0.832828 0.625000 Mg\n0.334275 0.169965 0.378850 Mg\n0.334275 0.169965 0.871150 Mg\n0.334275 0.664310 0.378850 Mg\n0.334275 0.664310 0.871150 Mg\n0.834217 0.167109 0.373403 Mg\n0.834217 0.167109 0.876597 Mg\n0.830432 0.665217 0.378886 Mg\n0.830432 0.665217 0.871114 Mg\n",
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"density": 1.654781852848368,
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"formula_full": "Na1 Li1 Mg14",
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{
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"structure_string": "Ba2 Co4 P4 H4 O18\n1.0\n0.000136 -4.959379 0.000017\n4.655959 2.479526 8.288255\n-9.315410 0.000272 0.287837\nBa Co P H O\n2 4 4 4 18\ndirect\n0.528035 0.499990 0.750013 Ba\n0.028046 0.500005 0.250006 Ba\n0.258588 0.852768 0.094302 Co\n0.405842 0.147231 0.905702 Co\n0.758570 0.852763 0.594311 Co\n0.905809 0.147231 0.405687 Co\n0.147223 0.762968 0.726152 P\n0.647207 0.762978 0.226156 P\n0.884243 0.237019 0.773840 P\n0.384275 0.237037 0.273850 P\n0.243504 0.066606 0.592851 H\n0.743562 0.066600 0.092848 H\n0.676972 0.933402 0.907161 H\n0.176904 0.933395 0.407161 H\n0.095399 0.000009 0.499996 O\n0.595456 0.000013 0.999991 O\n0.175155 0.067143 0.218477 O\n0.675147 0.067124 0.718472 O\n0.607991 0.932870 0.281516 O\n0.107987 0.932861 0.781522 O\n0.069934 0.711270 0.860634 O\n0.569926 0.711291 0.360648 O\n0.858567 0.288696 0.639345 O\n0.358604 0.288725 0.139364 O\n0.434113 0.655184 0.071017 O\n0.934158 0.655182 0.570996 O\n0.278986 0.344813 0.429005 O\n0.778926 0.344802 0.928978 O\n0.451687 0.755151 0.698053 O\n0.951667 0.755154 0.198035 O\n0.196543 0.244856 0.801964 O\n0.696576 0.244865 0.301945 O\n",
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"elements": [
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"density": 3.9485304786199227,
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"formula_full": "Ba2 Co4 P4 H4 O18",
"formula_reduced": "BaCo2P2H2O9",
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"energy": -230.45976887,
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{
"id": "mp-774505",
"created_at": "2022-09-04T14:40:37.821386Z",
"structure_string": "Li4 Ti8 V4 O24\n1.0\n8.970469 0.000000 0.000000\n0.000000 5.633051 0.000000\n0.000000 2.358113 9.661735\nLi Ti V O\n4 8 4 24\ndirect\n0.991192 0.036941 0.240388 Li\n0.508808 0.536941 0.240388 Li\n0.491192 0.463059 0.759612 Li\n0.008808 0.963059 0.759612 Li\n0.657629 0.171698 0.054446 Ti\n0.842371 0.671698 0.054446 Ti\n0.844496 0.264269 0.451929 Ti\n0.655504 0.764269 0.451929 Ti\n0.344496 0.235731 0.548071 Ti\n0.155504 0.735731 0.548071 Ti\n0.157629 0.328302 0.945554 Ti\n0.342371 0.828302 0.945554 Ti\n0.335286 0.047197 0.248569 V\n0.164714 0.547197 0.248569 V\n0.835286 0.452803 0.751431 V\n0.664714 0.952803 0.751431 V\n0.812825 0.340080 0.112685 O\n0.490502 0.251489 0.130513 O\n0.164941 0.259545 0.137819 O\n0.687175 0.840080 0.112685 O\n0.009498 0.751489 0.130513 O\n0.335059 0.759545 0.137819 O\n0.801855 0.995012 0.384350 O\n0.333217 0.329516 0.355755 O\n0.022063 0.356837 0.380514 O\n0.698145 0.495012 0.384350 O\n0.166783 0.829516 0.355755 O\n0.477937 0.856837 0.380514 O\n0.522063 0.143163 0.619486 O\n0.833217 0.170484 0.644245 O\n0.301855 0.504988 0.615650 O\n0.977937 0.643163 0.619486 O\n0.666783 0.670484 0.644245 O\n0.198145 0.004988 0.615650 O\n0.664941 0.240455 0.862181 O\n0.990502 0.248511 0.869487 O\n0.312825 0.159920 0.887315 O\n0.835059 0.740455 0.862181 O\n0.509498 0.748511 0.869487 O\n0.187175 0.659920 0.887315 O\n",
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"formula_full": "Li4 Ti8 V4 O24",
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{
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"structure_string": "Ce1 Zr9 O20\n1.0\n6.461751 0.000000 0.000000\n2.288916 7.070255 0.000000\n2.085566 1.231690 7.843908\nCe Zr O\n1 9 20\ndirect\n0.200595 0.301044 0.600190 Ce\n0.398145 0.603717 0.199686 Zr\n0.199263 0.801648 0.595783 Zr\n0.600852 0.895459 0.802271 Zr\n0.403377 0.099266 0.195742 Zr\n0.796054 0.701686 0.399081 Zr\n0.601927 0.397373 0.802824 Zr\n0.803381 0.197061 0.399130 Zr\n0.997508 0.000062 0.002276 Zr\n0.999451 0.502393 0.002315 Zr\n0.383826 0.920561 0.040227 O\n0.085310 0.720992 0.133165 O\n0.217839 0.974727 0.763556 O\n0.316978 0.375910 0.059394 O\n0.017532 0.177102 0.161494 O\n0.118586 0.594864 0.452093 O\n0.718153 0.978876 0.261633 O\n0.427698 0.772739 0.361984 O\n0.281579 0.524373 0.741653 O\n0.879382 0.921369 0.541752 O\n0.582940 0.722004 0.638968 O\n0.486496 0.320851 0.335028 O\n0.179948 0.108605 0.433921 O\n0.784403 0.522366 0.238916 O\n0.533915 0.176548 0.665170 O\n0.814724 0.383705 0.557249 O\n0.609440 0.582889 0.959714 O\n0.915874 0.776795 0.861122 O\n0.965419 0.323898 0.848978 O\n0.679403 0.121115 0.944687 O\n",
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{
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"structure_string": "Gd12 Ge12 O42\n1.0\n6.858147 0.000000 0.000000\n0.258610 6.920457 0.000000\n1.414346 0.405197 18.621197\nGd Ge O\n12 12 42\ndirect\n0.098797 0.107161 0.089493 Gd\n0.197327 0.370265 0.908031 Gd\n0.118484 0.448190 0.410444 Gd\n0.485822 0.461959 0.738886 Gd\n0.988731 0.199669 0.738714 Gd\n0.890698 0.578937 0.587528 Gd\n0.012668 0.804409 0.259057 Gd\n0.805605 0.628314 0.091228 Gd\n0.903914 0.892599 0.909786 Gd\n0.388452 0.858697 0.600261 Gd\n0.519578 0.544956 0.261924 Gd\n0.596358 0.130725 0.393627 Gd\n0.700634 0.388647 0.916315 Ge\n0.122645 0.956044 0.444361 Ge\n0.805169 0.082244 0.557327 Ge\n0.303542 0.609890 0.082930 Ge\n0.989370 0.335921 0.257492 Ge\n0.377768 0.347552 0.580285 Ge\n0.629604 0.659666 0.420554 Ge\n0.647851 0.140297 0.059236 Ge\n0.520757 0.005384 0.211406 Ge\n0.013200 0.666103 0.743781 Ge\n0.481609 0.996476 0.786659 Ge\n0.356030 0.857924 0.939487 Ge\n0.818256 0.292503 0.090068 O\n0.175425 0.425750 0.045305 O\n0.549278 0.251341 0.982238 O\n0.705504 0.784585 0.337073 O\n0.455088 0.744960 0.016231 O\n0.829938 0.571713 0.954039 O\n0.446611 0.801954 0.732329 O\n0.150279 0.481040 0.787525 O\n0.550979 0.197968 0.267757 O\n0.193456 0.053563 0.968066 O\n0.194355 0.448791 0.528834 O\n0.651227 0.165574 0.753266 O\n0.491409 0.541431 0.137405 O\n0.489069 0.837846 0.468319 O\n0.263303 0.144959 0.407245 O\n0.125262 0.703300 0.657449 O\n0.810309 0.944698 0.031029 O\n0.560109 0.909249 0.877431 O\n0.852219 0.519014 0.212141 O\n0.182169 0.489622 0.279267 O\n0.297007 0.211200 0.658943 O\n0.484229 0.471221 0.388685 O\n0.940060 0.878984 0.787483 O\n0.111350 0.768843 0.118759 O\n0.889695 0.245578 0.615750 O\n0.103254 0.779195 0.380510 O\n0.892135 0.230165 0.879869 O\n0.519489 0.535542 0.611990 O\n0.264470 0.128926 0.815009 O\n0.442660 0.091236 0.121106 O\n0.739656 0.876023 0.182970 O\n0.547145 0.180978 0.532604 O\n0.724016 0.869511 0.599294 O\n0.352345 0.836561 0.245228 O\n0.064530 0.125977 0.211739 O\n0.819495 0.516335 0.721614 O\n0.512022 0.460109 0.862627 O\n0.876645 0.088385 0.461980 O\n0.112733 0.898697 0.536868 O\n0.820107 0.554946 0.469764 O\n0.878906 0.293803 0.343698 O\n0.184292 0.706857 0.908780 O\n",
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{
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"structure_string": "Nd1 Pb7 F17\n1.0\n-4.190453 0.000000 0.000000\n2.090644 3.667667 0.000000\n-0.054127 -2.328504 -27.963746\nNd Pb F\n1 7 17\ndirect\n0.393597 0.641322 0.118641 Nd\n0.002568 0.988306 0.998721 Pb\n0.690502 0.418565 0.872424 Pb\n0.282579 0.771361 0.746652 Pb\n0.502875 0.503494 0.496623 Pb\n0.883798 0.131722 0.621720 Pb\n0.127924 0.878112 0.372084 Pb\n0.755659 0.256187 0.245536 Pb\n0.700737 0.401127 0.963362 F\n0.933437 0.114271 0.714173 F\n0.027275 0.067761 0.905487 F\n0.343042 0.758268 0.840462 F\n0.538648 0.476229 0.589795 F\n0.627219 0.428336 0.777388 F\n0.159242 0.849065 0.464108 F\n0.228437 0.787334 0.653045 F\n0.785487 0.223332 0.341253 F\n0.845475 0.157682 0.527520 F\n0.414310 0.608384 0.206499 F\n0.470366 0.531853 0.403805 F\n0.097262 0.909893 0.274851 F\n0.066300 0.000703 0.117340 F\n0.734141 0.294838 0.159218 F\n0.738654 0.415650 0.072165 F\n0.381968 0.726701 0.031629 F\n",
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}