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{
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{
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{
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"structure_string": "Ti8 P12 H28 N4 O52\n1.0\n10.029083 0.000000 0.000000\n0.000000 10.029083 0.000000\n0.000000 0.000000 10.029083\nTi P H N O\n8 12 28 4 52\ndirect\n0.410572 0.910572 0.589428 Ti\n0.910572 0.589428 0.410572 Ti\n0.589428 0.410572 0.910572 Ti\n0.089428 0.089428 0.089428 Ti\n0.141775 0.641775 0.858225 Ti\n0.641775 0.858225 0.141775 Ti\n0.858225 0.141775 0.641775 Ti\n0.358225 0.358225 0.358225 Ti\n0.123519 0.959581 0.771265 P\n0.228735 0.623519 0.540419 P\n0.459581 0.728735 0.876481 P\n0.623519 0.540419 0.228735 P\n0.728735 0.876481 0.459581 P\n0.959581 0.771265 0.123519 P\n0.876481 0.459581 0.728735 P\n0.771265 0.123519 0.959581 P\n0.540419 0.228735 0.623519 P\n0.376481 0.040419 0.271265 P\n0.271265 0.376481 0.040419 P\n0.040419 0.271265 0.376481 P\n0.326340 0.041568 0.925829 H\n0.074171 0.826340 0.458432 H\n0.541568 0.574171 0.673660 H\n0.826340 0.458432 0.074171 H\n0.574171 0.673660 0.541568 H\n0.041568 0.925829 0.326340 H\n0.673660 0.541568 0.574171 H\n0.925829 0.326340 0.041568 H\n0.458432 0.074171 0.826340 H\n0.173660 0.958432 0.425829 H\n0.425829 0.173660 0.958432 H\n0.958432 0.425829 0.173660 H\n0.483062 0.016938 0.983062 H\n0.016938 0.983062 0.483062 H\n0.516938 0.516938 0.516938 H\n0.983062 0.483062 0.016938 H\n0.906279 0.802209 0.780538 H\n0.219462 0.406279 0.697791 H\n0.302209 0.719462 0.093721 H\n0.406279 0.697791 0.219462 H\n0.719462 0.093721 0.302209 H\n0.802209 0.780538 0.906279 H\n0.093721 0.302209 0.719462 H\n0.780538 0.906279 0.802209 H\n0.697791 0.219462 0.406279 H\n0.593721 0.197791 0.280538 H\n0.280538 0.593721 0.197791 H\n0.197791 0.280538 0.593721 H\n0.424138 0.075862 0.924138 N\n0.075862 0.924138 0.424138 N\n0.575862 0.575862 0.575862 N\n0.924138 0.424138 0.075862 N\n0.253666 0.971353 0.690907 O\n0.309093 0.753666 0.528647 O\n0.471353 0.809093 0.746334 O\n0.753666 0.528647 0.309093 O\n0.809093 0.746334 0.471353 O\n0.971353 0.690907 0.253666 O\n0.746334 0.471353 0.809093 O\n0.690907 0.253666 0.971353 O\n0.528647 0.309093 0.753666 O\n0.246334 0.028647 0.190907 O\n0.190907 0.246334 0.028647 O\n0.028647 0.190907 0.246334 O\n0.070572 0.812563 0.768068 O\n0.231932 0.570572 0.687437 O\n0.312563 0.731932 0.929428 O\n0.570572 0.687437 0.231932 O\n0.731932 0.929428 0.312563 O\n0.812563 0.768068 0.070572 O\n0.929428 0.312563 0.731932 O\n0.768068 0.070572 0.812563 O\n0.687437 0.231932 0.570572 O\n0.429428 0.187437 0.268068 O\n0.268068 0.429428 0.187437 O\n0.187437 0.268068 0.429428 O\n0.148626 0.003145 0.917035 O\n0.082965 0.648626 0.496855 O\n0.503145 0.582965 0.851374 O\n0.648626 0.496855 0.082965 O\n0.582965 0.851374 0.503145 O\n0.003145 0.917035 0.148626 O\n0.851374 0.503145 0.582965 O\n0.917035 0.148626 0.003145 O\n0.496855 0.082965 0.648626 O\n0.351374 0.996855 0.417035 O\n0.417035 0.351374 0.996855 O\n0.996855 0.417035 0.351374 O\n0.018761 0.048793 0.703657 O\n0.296343 0.518761 0.451207 O\n0.548793 0.796343 0.981239 O\n0.518761 0.451207 0.296343 O\n0.796343 0.981239 0.548793 O\n0.048793 0.703657 0.018761 O\n0.981239 0.548793 0.796343 O\n0.703657 0.018761 0.048793 O\n0.451207 0.296343 0.518761 O\n0.481239 0.951207 0.203657 O\n0.203657 0.481239 0.951207 O\n0.951207 0.203657 0.481239 O\n0.807557 0.807557 0.807557 O\n0.192443 0.307557 0.692443 O\n0.307557 0.692443 0.192443 O\n0.692443 0.192443 0.307557 O\n",
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{
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"structure_string": "Al8 H24 O24\n1.0\n4.965650 0.000000 0.000000\n-0.271282 9.001993 0.000000\n-0.068478 -0.217868 9.671853\nAl H O\n8 24 24\ndirect\n0.997956 0.664252 0.501707 Al\n0.496185 0.164467 0.998650 Al\n0.005935 0.331886 0.501858 Al\n0.507803 0.834025 0.000394 Al\n0.507724 0.835801 0.498863 Al\n0.999483 0.340186 0.998605 Al\n0.495063 0.161269 0.498848 Al\n0.998871 0.660497 0.000802 Al\n0.547590 0.607098 0.619095 H\n0.939322 0.109181 0.119348 H\n0.307743 0.305667 0.292833 H\n0.065252 0.891833 0.881957 H\n0.188059 0.190790 0.706266 H\n0.316143 0.694055 0.205165 H\n0.814886 0.803276 0.294358 H\n0.685603 0.305019 0.792905 H\n0.846646 0.015833 0.600908 H\n0.893970 0.501610 0.204462 H\n0.153410 0.983326 0.398262 H\n0.341696 0.503464 0.892101 H\n0.128986 0.502302 0.706203 H\n0.374526 0.003024 0.205443 H\n0.674589 0.463863 0.381474 H\n0.629480 0.997237 0.794668 H\n0.207611 0.806038 0.705022 H\n0.442651 0.411833 0.107073 H\n0.798377 0.195683 0.295276 H\n0.702256 0.694622 0.795513 H\n0.550354 0.394770 0.613605 H\n0.970534 0.896698 0.115704 H\n0.383239 0.578929 0.382876 H\n0.027551 0.101780 0.888330 H\n0.684172 0.687075 0.611719 O\n0.819309 0.192792 0.112320 O\n0.325377 0.317623 0.394717 O\n0.187246 0.808898 0.886936 O\n0.177558 0.184717 0.604044 O\n0.320737 0.690531 0.102879 O\n0.821965 0.810131 0.396982 O\n0.678246 0.310778 0.895670 O\n0.649067 0.003850 0.605283 O\n0.862800 0.500053 0.103759 O\n0.351334 0.992514 0.392538 O\n0.143494 0.498212 0.889910 O\n0.157415 0.501862 0.603920 O\n0.352239 0.002749 0.102709 O\n0.865293 0.491257 0.394166 O\n0.652064 0.999409 0.897425 O\n0.192354 0.813652 0.603267 O\n0.326323 0.321361 0.105701 O\n0.812799 0.182704 0.396337 O\n0.682229 0.682916 0.896339 O\n0.680244 0.314983 0.613371 O\n0.828886 0.818421 0.112251 O\n0.309014 0.678212 0.387178 O\n0.169564 0.180222 0.892031 O\n",
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{
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"formula_full": "Mg14 Ti1 Co1",
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{
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"structure_string": "Li6 Mn6 P6 O24\n1.0\n-2.655459 4.599389 0.000000\n0.000000 0.000000 26.897593\n2.655458 4.599389 0.000000\nLi Mn P O\n6 6 6 24\ndirect\n0.000000 0.083334 0.000000 Li\n0.000000 0.583334 0.000000 Li\n0.000000 0.250000 0.000000 Li\n0.000000 0.750000 0.000000 Li\n0.000000 0.416666 0.000000 Li\n0.000000 0.916666 0.000000 Li\n0.500000 0.833334 0.000000 Mn\n0.000000 0.166666 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.333334 0.000000 Mn\n0.000000 0.666667 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.083334 0.000000 P\n0.500000 0.583334 0.000000 P\n0.000000 0.416666 0.500000 P\n0.000000 0.916666 0.500000 P\n0.500000 0.250000 0.500000 P\n0.500000 0.750000 0.500000 P\n0.594813 0.051008 0.180535 O\n0.594813 0.551008 0.180535 O\n0.594813 0.282325 0.224652 O\n0.594813 0.782325 0.224652 O\n0.224652 0.115658 0.180535 O\n0.224652 0.615658 0.180535 O\n0.180535 0.384342 0.224652 O\n0.180535 0.884342 0.224652 O\n0.224652 0.217675 0.594813 O\n0.224652 0.717675 0.594813 O\n0.180535 0.448992 0.594813 O\n0.180535 0.948992 0.594813 O\n0.775348 0.217675 0.405187 O\n0.775348 0.717675 0.405187 O\n0.819465 0.448992 0.405187 O\n0.819465 0.948992 0.405187 O\n0.775348 0.115658 0.819465 O\n0.775348 0.615658 0.819465 O\n0.819465 0.384342 0.775348 O\n0.819465 0.884342 0.775348 O\n0.405187 0.051008 0.819465 O\n0.405187 0.551008 0.819465 O\n0.405187 0.282325 0.775348 O\n0.405187 0.782325 0.775348 O\n",
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"formula_full": "Li6 Mn6 P6 O24",
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"spacegroup": 180
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{
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"formula_full": "Ba1 Ca1 Cd2",
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]
}