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{
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{
"id": "mp-1398571",
"created_at": "2022-09-04T14:39:24.632809Z",
"structure_string": "La2 Ti1 Zn1 O6\n1.0\n4.818854 -2.835664 0.000000\n4.818854 2.835664 0.000000\n3.150202 0.000000 4.619370\nLa Ti Zn O\n2 1 1 6\ndirect\n0.750140 0.750140 0.750140 La\n0.249860 0.249860 0.249860 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.763073 0.321149 0.160698 O\n0.160698 0.763073 0.321149 O\n0.321149 0.160698 0.763073 O\n0.236927 0.678851 0.839302 O\n0.678851 0.839302 0.236927 O\n0.839302 0.236927 0.678851 O\n",
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{
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},
{
"id": "mp-770874",
"created_at": "2022-09-04T14:39:24.640407Z",
"structure_string": "Na12 Co4 P2 C8 O32\n1.0\n0.000000 6.977637 6.977637\n6.977637 0.000000 6.977637\n6.977637 6.977637 0.000000\nNa Co P C O\n12 4 2 8 32\ndirect\n0.208626 0.208626 0.791374 Na\n0.791374 0.208626 0.208626 Na\n0.791374 0.208626 0.791374 Na\n0.208626 0.791374 0.208626 Na\n0.458626 0.458626 0.041374 Na\n0.041374 0.458626 0.458626 Na\n0.208626 0.791374 0.791374 Na\n0.791374 0.791374 0.208626 Na\n0.458626 0.041374 0.458626 Na\n0.041374 0.458626 0.041374 Na\n0.041374 0.041374 0.458626 Na\n0.458626 0.041374 0.041374 Na\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.409306 0.409306 0.409306 C\n0.772083 0.409306 0.409306 C\n0.409306 0.409306 0.772083 C\n0.409306 0.772083 0.409306 C\n0.840694 0.477917 0.840694 C\n0.840694 0.840694 0.477917 C\n0.477917 0.840694 0.840694 C\n0.840694 0.840694 0.840694 C\n0.185451 0.185451 0.185451 O\n0.443648 0.185451 0.185451 O\n0.185451 0.185451 0.443648 O\n0.185451 0.443648 0.185451 O\n0.433860 0.265999 0.525428 O\n0.525428 0.433860 0.265999 O\n0.774713 0.265999 0.433860 O\n0.265999 0.525428 0.433860 O\n0.525428 0.265999 0.774713 O\n0.265999 0.433860 0.774713 O\n0.774713 0.525428 0.265999 O\n0.774713 0.433860 0.525428 O\n0.433860 0.774713 0.265999 O\n0.433860 0.525428 0.774713 O\n0.265999 0.774713 0.525428 O\n0.724572 0.475287 0.816140 O\n0.525428 0.774713 0.433860 O\n0.984001 0.475287 0.724572 O\n0.816140 0.724572 0.475287 O\n0.816140 0.475287 0.984001 O\n0.475287 0.816140 0.724572 O\n0.475287 0.724572 0.984001 O\n0.984001 0.816140 0.475287 O\n0.724572 0.984001 0.475287 O\n0.984001 0.724572 0.816140 O\n0.475287 0.984001 0.816140 O\n0.724572 0.816140 0.984001 O\n0.816140 0.984001 0.724572 O\n0.064549 0.806352 0.064549 O\n0.064549 0.064549 0.806352 O\n0.806352 0.064549 0.064549 O\n0.064549 0.064549 0.064549 O\n",
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],
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"formula_full": "Na12 Co4 P2 C8 O32",
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"spacegroup": 203
},
{
"id": "mp-1196077",
"created_at": "2022-09-04T14:39:24.649273Z",
"structure_string": "Mn2 B20 H52 O16\n1.0\n0.000000 -6.904587 0.000000\n-6.637156 -3.452293 0.000000\n-1.739238 -3.452293 -18.306794\nMn B H O\n2 20 52 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.350260 0.618894 0.343961 B\n0.313115 0.881106 0.156039 B\n0.649740 0.381106 0.656039 B\n0.686885 0.118894 0.843961 B\n0.203773 0.630451 0.277817 B\n0.112041 0.869549 0.222183 B\n0.796227 0.369549 0.722183 B\n0.887959 0.130451 0.777817 B\n0.504908 0.536237 0.263233 B\n0.304378 0.963763 0.236767 B\n0.495092 0.463763 0.736767 B\n0.695622 0.036237 0.763233 B\n0.474022 0.763541 0.298348 B\n0.535911 0.736459 0.201652 B\n0.525978 0.236459 0.701652 B\n0.464089 0.263541 0.798348 B\n0.343650 0.643107 0.187223 B\n0.173980 0.856893 0.312777 B\n0.656350 0.356893 0.812777 B\n0.826020 0.143107 0.687223 B\n0.558365 0.717218 0.054792 H\n0.330375 0.782782 0.445208 H\n0.441635 0.282782 0.945208 H\n0.669625 0.217218 0.554792 H\n0.541320 0.746861 0.970337 H\n0.258518 0.753139 0.529663 H\n0.458680 0.253139 0.029663 H\n0.741482 0.246861 0.470337 H\n0.912491 0.796352 0.417007 H\n0.125850 0.703648 0.082993 H\n0.087509 0.203648 0.582993 H\n0.874150 0.296352 0.917007 H\n0.823442 0.632253 0.440753 H\n0.896449 0.867747 0.059247 H\n0.176558 0.367747 0.559247 H\n0.103551 0.132253 0.940753 H\n0.410921 0.274867 0.367754 H\n0.053542 0.225133 0.132246 H\n0.589079 0.725133 0.632246 H\n0.946458 0.774867 0.867754 H\n0.444185 0.061939 0.350378 H\n0.856502 0.438061 0.149622 H\n0.555815 0.938061 0.649622 H\n0.143498 0.561939 0.850378 H\n0.735790 0.193423 0.094877 H\n0.024090 0.306577 0.405123 H\n0.264210 0.806577 0.905123 H\n0.975910 0.693423 0.594877 H\n0.603291 0.072790 0.132779 H\n0.808860 0.427210 0.367221 H\n0.396709 0.927210 0.867221 H\n0.191140 0.572790 0.632779 H\n0.362028 0.534895 0.404773 H\n0.301697 0.965105 0.095227 H\n0.637972 0.465105 0.595227 H\n0.698303 0.034895 0.904773 H\n0.089833 0.544711 0.288518 H\n0.923063 0.955289 0.211482 H\n0.910167 0.455289 0.711482 H\n0.076937 0.044711 0.788518 H\n0.654130 0.368288 0.261900 H\n0.284317 0.131712 0.238100 H\n0.345870 0.631712 0.738100 H\n0.715683 0.868288 0.761900 H\n0.597819 0.793640 0.326844 H\n0.718303 0.706360 0.173156 H\n0.402181 0.206360 0.673156 H\n0.281697 0.293640 0.826844 H\n0.359002 0.529303 0.145447 H\n0.033753 0.970697 0.354553 H\n0.640998 0.470697 0.854553 H\n0.966247 0.029303 0.645447 H\n0.645019 0.674085 0.007595 O\n0.326699 0.825915 0.492405 O\n0.354981 0.325915 0.992405 O\n0.673301 0.174085 0.507595 O\n0.809232 0.761999 0.453110 O\n0.024340 0.738001 0.046890 O\n0.190768 0.238001 0.546890 O\n0.975660 0.261999 0.953110 O\n0.396013 0.152244 0.389559 O\n0.937816 0.347756 0.110441 O\n0.603987 0.847756 0.610441 O\n0.062184 0.652244 0.889559 O\n0.668175 0.110653 0.085271 O\n0.864099 0.389347 0.414729 O\n0.331825 0.889347 0.914729 O\n0.135901 0.610653 0.585271 O\n",
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"density": 1.2558803530650633,
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"volume": 838.9421723547765,
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"formula_full": "Mn2 B20 H52 O16",
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"spacegroup": 15
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{
"id": "mp-859114",
"created_at": "2022-09-04T14:39:24.657366Z",
"structure_string": "Co4 Sb2 O12\n1.0\n2.545437 -4.422094 0.000000\n2.545437 4.422094 0.000000\n0.000000 0.000000 9.787617\nCo Sb O\n4 2 12\ndirect\n0.833373 0.166627 0.500000 Co\n0.333373 0.666627 0.000000 Co\n0.666627 0.333373 0.000000 Co\n0.166627 0.833373 0.500000 Co\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.650691 0.650691 0.099772 O\n0.849309 0.849309 0.599772 O\n0.150691 0.150691 0.400228 O\n0.500528 0.849270 0.401172 O\n0.349309 0.349309 0.900228 O\n0.650730 0.999472 0.901172 O\n0.000528 0.349270 0.098828 O\n0.150730 0.499472 0.598828 O\n0.499472 0.150730 0.598828 O\n0.849270 0.500528 0.401172 O\n0.999472 0.650730 0.901172 O\n0.349270 0.000528 0.098828 O\n",
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{
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"structure_string": "K4 O8\n1.0\n6.203761 0.000000 0.000000\n0.000000 6.203761 0.000000\n0.000000 0.000000 6.203761\nK O\n4 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.436993 0.063007 0.936993 O\n0.063007 0.936993 0.436993 O\n0.936993 0.436993 0.063007 O\n0.563007 0.563007 0.563007 O\n0.436993 0.436993 0.436993 O\n0.063007 0.563007 0.936993 O\n0.936993 0.063007 0.563007 O\n0.563007 0.936993 0.063007 O\n",
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{
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"structure_string": "Ga3 P1\n1.0\n-1.883037 1.883037 5.193060\n1.883037 -1.883037 5.193060\n1.883037 1.883037 -5.193060\nGa P\n3 1\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Na7 Ti11 O24\n1.0\n9.205051 5.302140 0.000000\n-9.205051 5.302140 0.000000\n0.000000 3.459531 5.183070\nNa Ti O\n7 11 24\ndirect\n0.465383 0.788967 0.608770 Na\n0.500000 0.500000 0.500000 Na\n0.534617 0.211033 0.391230 Na\n0.211033 0.534617 0.391230 Na\n0.116083 0.116083 0.647252 Na\n0.883917 0.883917 0.352748 Na\n0.788967 0.465383 0.608770 Na\n0.669765 0.835151 0.979636 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.330235 0.164849 0.020364 Ti\n0.000000 0.500000 0.000000 Ti\n0.164849 0.330235 0.020364 Ti\n0.169955 0.830045 0.000000 Ti\n0.830045 0.169955 0.000000 Ti\n0.170840 0.829160 0.500000 Ti\n0.829160 0.170840 0.500000 Ti\n0.835151 0.669765 0.979636 Ti\n0.778683 0.263567 0.223323 O\n0.736433 0.221317 0.776677 O\n0.602793 0.944642 0.753626 O\n0.608438 0.934974 0.180133 O\n0.777597 0.777597 0.138960 O\n0.730002 0.730002 0.776113 O\n0.615479 0.464740 0.179728 O\n0.263567 0.778683 0.223323 O\n0.464740 0.615479 0.179728 O\n0.535260 0.384521 0.820272 O\n0.384521 0.535260 0.820272 O\n0.221317 0.736433 0.776677 O\n0.222403 0.222403 0.861040 O\n0.269998 0.269998 0.223887 O\n0.397207 0.055358 0.246374 O\n0.055358 0.397207 0.246374 O\n0.391562 0.065026 0.819867 O\n0.065026 0.391562 0.819867 O\n0.111348 0.908326 0.249249 O\n0.908326 0.111348 0.249249 O\n0.091674 0.888652 0.750751 O\n0.888652 0.091674 0.750751 O\n0.944642 0.602793 0.753626 O\n0.934974 0.608438 0.180133 O\n",
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{
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{
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"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.465042 0.000000 0.000000\n0.000000 6.631988 0.000000\n0.000000 1.933932 8.901328\nLi Mn P O\n4 4 8 28\ndirect\n0.081731 0.775899 0.757569 Li\n0.418269 0.775899 0.757569 Li\n0.581731 0.224101 0.242431 Li\n0.918269 0.224101 0.242431 Li\n0.566408 0.252101 0.750914 Mn\n0.933592 0.252101 0.750914 Mn\n0.066408 0.747899 0.249086 Mn\n0.433592 0.747899 0.249086 Mn\n0.250000 0.498555 0.053034 P\n0.750000 0.935339 0.028643 P\n0.750000 0.581540 0.466847 P\n0.250000 0.995416 0.446944 P\n0.750000 0.501445 0.946966 P\n0.250000 0.064661 0.971357 P\n0.750000 0.004584 0.553056 P\n0.250000 0.418460 0.533153 P\n0.099983 0.410483 0.626007 O\n0.096001 0.518882 0.144427 O\n0.250000 0.255550 0.053729 O\n0.250000 0.879174 0.113952 O\n0.596001 0.481118 0.855573 O\n0.903999 0.481118 0.855573 O\n0.750000 0.744450 0.946271 O\n0.750000 0.120826 0.886048 O\n0.100464 0.059389 0.882160 O\n0.399536 0.059389 0.882160 O\n0.250000 0.623623 0.894714 O\n0.403999 0.518882 0.144427 O\n0.400017 0.410483 0.626007 O\n0.750000 0.390870 0.597251 O\n0.595611 0.026277 0.643938 O\n0.904389 0.026277 0.643938 O\n0.250000 0.878312 0.607401 O\n0.750000 0.761786 0.559529 O\n0.899536 0.940611 0.117840 O\n0.750000 0.121688 0.392599 O\n0.095611 0.973723 0.356062 O\n0.404389 0.973723 0.356062 O\n0.250000 0.609130 0.402749 O\n0.599983 0.589517 0.373993 O\n0.900017 0.589517 0.373993 O\n0.750000 0.376377 0.105286 O\n0.600464 0.940611 0.117840 O\n0.250000 0.238214 0.440471 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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{
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"structure_string": "Ca1 Ti2 Pb1 O6\n1.0\n3.818419 0.000000 0.000000\n0.000000 3.832291 4.421834\n0.000000 -3.832291 4.421834\nCa Ti Pb O\n1 2 1 6\ndirect\n0.000000 0.946364 0.946364 Ca\n0.500000 0.479960 0.986164 Ti\n0.500000 0.986164 0.479960 Ti\n0.000000 0.469487 0.469487 Pb\n0.500000 0.249430 0.821103 O\n0.500000 0.821103 0.249430 O\n0.000000 0.534455 0.037403 O\n0.000000 0.037403 0.534455 O\n0.500000 0.302285 0.302285 O\n0.500000 0.765349 0.765349 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-O-Pb-Ti",
"density": 5.6330996708578835,
"density_atomic": 0.0772725969360473,
"volume": 129.4119829863651,
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"formula_full": "Ca1 Ti2 Pb1 O6",
"formula_reduced": "CaTi2PbO6",
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"energy": -82.52695934,
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"spacegroup": 38
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{
"id": "mp-1043153",
"created_at": "2022-09-04T14:39:22.461566Z",
"structure_string": "Ca4 Co4 Ni4 P8 O36\n1.0\n6.464154 0.000000 0.000000\n0.000000 7.519108 0.000000\n0.000000 0.096429 14.180988\nCa Co Ni P O\n4 4 4 8 36\ndirect\n0.000000 0.129449 0.777954 Ca\n0.000000 0.372062 0.279789 Ca\n0.500000 0.870021 0.221742 Ca\n0.500000 0.623179 0.718509 Ca\n0.000000 0.653568 0.882782 Co\n0.500000 0.346877 0.117302 Co\n0.500000 0.154387 0.617807 Co\n0.000000 0.848633 0.383627 Co\n0.750238 0.999609 0.000499 Ni\n0.750952 0.498659 0.500007 Ni\n0.249048 0.498659 0.500007 Ni\n0.249762 0.999609 0.000499 Ni\n0.500000 0.648396 0.937363 P\n0.000000 0.351825 0.062126 P\n0.000000 0.147676 0.561800 P\n0.500000 0.850696 0.439413 P\n0.000000 0.607865 0.694214 P\n0.500000 0.392112 0.305904 P\n0.500000 0.115416 0.804935 P\n0.000000 0.891254 0.194639 P\n0.302147 0.396053 0.366346 O\n0.802270 0.603824 0.633527 O\n0.198356 0.896546 0.134073 O\n0.697649 0.101225 0.864932 O\n0.197730 0.603824 0.633527 O\n0.697853 0.396053 0.366346 O\n0.302351 0.101225 0.864932 O\n0.801644 0.896546 0.134073 O\n0.500000 0.665174 0.488378 O\n0.000000 0.330480 0.511456 O\n0.000000 0.169963 0.012150 O\n0.500000 0.830156 0.987364 O\n0.000000 0.856422 0.947593 O\n0.500000 0.143679 0.052304 O\n0.500000 0.350826 0.555998 O\n0.000000 0.643863 0.448218 O\n0.000000 0.781349 0.756938 O\n0.500000 0.218747 0.242997 O\n0.500000 0.290092 0.744031 O\n0.000000 0.717601 0.257787 O\n0.688047 0.864396 0.370391 O\n0.186958 0.133911 0.630414 O\n0.811668 0.365417 0.130372 O\n0.311904 0.635465 0.868704 O\n0.813042 0.133911 0.630414 O\n0.311953 0.864396 0.370391 O\n0.688096 0.635465 0.868704 O\n0.188332 0.365417 0.130372 O\n0.000000 0.041813 0.270539 O\n0.500000 0.972253 0.723489 O\n0.500000 0.542535 0.228915 O\n0.000000 0.457293 0.771052 O\n0.000000 0.999667 0.488949 O\n0.500000 0.993794 0.514054 O\n0.500000 0.498187 0.009764 O\n0.000000 0.501637 0.989393 O\n",
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]
}