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{
"id": "mp-733877",
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"structure_string": "Ca4 B12 H52 O48\n1.0\n12.113180 0.000000 0.000000\n0.000000 8.393795 0.000000\n0.000000 4.372048 9.729875\nCa B H O\n4 12 52 48\ndirect\n0.871271 0.838910 0.020561 Ca\n0.628729 0.838910 0.520561 Ca\n0.128729 0.161090 0.979439 Ca\n0.371271 0.161090 0.479439 Ca\n0.107624 0.833580 0.920113 B\n0.392376 0.833580 0.420113 B\n0.892376 0.166420 0.079887 B\n0.607624 0.166420 0.579887 B\n0.962500 0.026854 0.736653 B\n0.537500 0.026854 0.236653 B\n0.037500 0.973146 0.263347 B\n0.462500 0.973146 0.763347 B\n0.073051 0.794994 0.704601 B\n0.426949 0.794994 0.204601 B\n0.926949 0.205006 0.295399 B\n0.573051 0.205006 0.795399 B\n0.257120 0.824359 0.023827 H\n0.242880 0.824359 0.523827 H\n0.742880 0.175641 0.976173 H\n0.757120 0.175641 0.476173 H\n0.097846 0.677598 0.131441 H\n0.402154 0.677598 0.631441 H\n0.902154 0.322402 0.868559 H\n0.597846 0.322402 0.368559 H\n0.793340 0.038223 0.707491 H\n0.706660 0.038223 0.207491 H\n0.206660 0.961777 0.292509 H\n0.293340 0.961777 0.792509 H\n0.934835 0.292572 0.649816 H\n0.565165 0.292572 0.149816 H\n0.065165 0.707428 0.350184 H\n0.434835 0.707428 0.850184 H\n0.062054 0.749101 0.532575 H\n0.437946 0.749101 0.032575 H\n0.937946 0.250899 0.467425 H\n0.562054 0.250899 0.967425 H\n0.622023 0.838927 0.090776 H\n0.877977 0.838927 0.590776 H\n0.377977 0.161073 0.909224 H\n0.122023 0.161073 0.409224 H\n0.617925 0.795129 0.963340 H\n0.882075 0.795129 0.463340 H\n0.382075 0.204871 0.036660 H\n0.117925 0.204871 0.536660 H\n0.906151 0.690775 0.309472 H\n0.593849 0.690775 0.809472 H\n0.093849 0.309225 0.690528 H\n0.406151 0.309225 0.190528 H\n0.863444 0.517432 0.300758 H\n0.636556 0.517432 0.800758 H\n0.136556 0.482568 0.699242 H\n0.363444 0.482568 0.199242 H\n0.887424 0.507809 0.958683 H\n0.612576 0.507809 0.458683 H\n0.112576 0.492191 0.041317 H\n0.387424 0.492191 0.541317 H\n0.789820 0.626350 0.871259 H\n0.710180 0.626350 0.371259 H\n0.210180 0.373650 0.128741 H\n0.289820 0.373650 0.628741 H\n0.764608 0.358806 0.683569 H\n0.735392 0.358806 0.183569 H\n0.235392 0.641194 0.316431 H\n0.264608 0.641194 0.816431 H\n0.831171 0.537426 0.638086 H\n0.668829 0.537426 0.138086 H\n0.168829 0.462574 0.361914 H\n0.331171 0.462574 0.861914 H\n0.208877 0.907844 0.953652 O\n0.291123 0.907844 0.453652 O\n0.791123 0.092156 0.046348 O\n0.708877 0.092156 0.546348 O\n0.057246 0.696084 0.046335 O\n0.442754 0.696084 0.546335 O\n0.942754 0.303916 0.953665 O\n0.557246 0.303916 0.453665 O\n0.847626 0.013166 0.782054 O\n0.652374 0.013166 0.282054 O\n0.152374 0.986834 0.217946 O\n0.347626 0.986834 0.717946 O\n0.987144 0.211054 0.632359 O\n0.512856 0.211054 0.132359 O\n0.012856 0.788946 0.367641 O\n0.487144 0.788946 0.867641 O\n0.104221 0.710759 0.620843 O\n0.395779 0.710759 0.120843 O\n0.895779 0.289241 0.379157 O\n0.604221 0.289241 0.879157 O\n0.666786 0.784491 0.040029 O\n0.833214 0.784491 0.540029 O\n0.333214 0.215509 0.959971 O\n0.166786 0.215509 0.459971 O\n0.848544 0.644413 0.265772 O\n0.651456 0.644413 0.765772 O\n0.151456 0.355587 0.734228 O\n0.348544 0.355587 0.234228 O\n0.845220 0.616001 0.941351 O\n0.654780 0.616001 0.441351 O\n0.154780 0.383999 0.058649 O\n0.345220 0.383999 0.558649 O\n0.837226 0.409054 0.690358 O\n0.662774 0.409054 0.190358 O\n0.162774 0.590946 0.309642 O\n0.337226 0.590946 0.809642 O\n0.030164 0.981434 0.861556 O\n0.469836 0.981434 0.361556 O\n0.969836 0.018566 0.138444 O\n0.530164 0.018566 0.638444 O\n0.133872 0.755648 0.821066 O\n0.366128 0.755648 0.321066 O\n0.866128 0.244352 0.178934 O\n0.633872 0.244352 0.678934 O\n0.986841 0.910737 0.665660 O\n0.513159 0.910737 0.165660 O\n0.013159 0.089263 0.334340 O\n0.486841 0.089263 0.834340 O\n",
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"elements": [
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"B",
"H",
"O"
],
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"density": 1.863870535292844,
"density_atomic": 0.11725576357868796,
"volume": 989.2903893133984,
"volume_molar": 5.1359017042762805,
"formula_full": "Ca4 B12 H52 O48",
"formula_reduced": "CaB3H13O12",
"formula_anonymous": "AB3C12D13",
"energy": -717.36632459,
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"updated_at": "2021-11-28T01:37:08.214000Z",
"spacegroup": 14
},
{
"id": "mp-1175374",
"created_at": "2022-09-04T14:47:39.842938Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.015596 0.000000 0.000000\n-0.772961 6.415155 0.000000\n-0.746610 -1.167668 8.481695\nLi Co O\n9 7 16\ndirect\n0.752466 0.194028 0.817028 Li\n0.250498 0.563542 0.437492 Li\n0.748683 0.927519 0.060113 Li\n0.251317 0.072481 0.939887 Li\n0.749502 0.436458 0.562508 Li\n0.247534 0.805972 0.182972 Li\n0.248342 0.317784 0.696541 Li\n0.751658 0.682216 0.303459 Li\n0.500000 0.500000 0.000000 Li\n0.999765 0.623995 0.875114 Co\n0.000235 0.376005 0.124886 Co\n0.500000 0.000000 0.500000 Co\n0.500106 0.744127 0.754916 Co\n0.000629 0.125537 0.374279 Co\n0.999371 0.874463 0.625721 Co\n0.499894 0.255873 0.245084 Co\n0.106190 0.358725 0.915890 O\n0.619364 0.734021 0.545253 O\n0.142885 0.114883 0.163329 O\n0.640902 0.227374 0.054899 O\n0.143348 0.607419 0.669027 O\n0.616452 0.988235 0.291750 O\n0.638372 0.499065 0.782352 O\n0.118475 0.848094 0.409822 O\n0.383548 0.011765 0.708250 O\n0.856652 0.392581 0.330973 O\n0.359098 0.772626 0.945101 O\n0.857115 0.885117 0.836671 O\n0.380636 0.265979 0.454747 O\n0.893810 0.641275 0.084110 O\n0.881525 0.151906 0.590178 O\n0.361628 0.500935 0.217648 O\n",
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"elements": [
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"Co",
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"density": 4.44784074796037,
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"volume": 272.9055404472412,
"volume_molar": 5.135861183616125,
"formula_full": "Li9 Co7 O16",
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"energy": -201.12676929,
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},
{
"id": "mp-625055",
"created_at": "2022-09-04T14:41:34.000824Z",
"structure_string": "Al2 H2 O4\n1.0\n3.761468 0.000000 0.000000\n0.000000 2.911457 0.000000\n0.000000 1.142369 6.229767\nAl H O\n2 2 4\ndirect\n0.250000 0.302522 0.367031 Al\n0.750000 0.697478 0.632969 Al\n0.250000 0.946103 0.015625 H\n0.750000 0.053897 0.984375 H\n0.250000 0.721430 0.574158 O\n0.750000 0.278570 0.425842 O\n0.250000 0.878932 0.172363 O\n0.750000 0.121068 0.827637 O\n",
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"elements": [
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],
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"volume": 68.22437340610252,
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"formula_full": "Al2 H2 O4",
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},
{
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"structure_string": "Co1 H2 O2\n1.0\n3.209436 -0.016355 0.004177\n-1.620302 2.788733 -0.019447\n0.001985 -0.034529 4.778382\nCo H O\n1 2 2\ndirect\n0.000186 0.938228 0.000036 Co\n0.655152 0.268379 0.576748 H\n0.344577 0.603863 0.423265 H\n0.659844 0.270086 0.780481 O\n0.340241 0.605499 0.219470 O\n",
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{
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"structure_string": "Li6 V2 Si2 O10\n1.0\n5.112370 0.000000 0.000000\n1.635322 5.580362 0.000000\n1.508511 1.135920 5.977900\nLi V Si O\n6 2 2 10\ndirect\n0.517543 0.238770 0.992760 Li\n0.306109 0.449213 0.397862 Li\n0.322900 0.949123 0.391773 Li\n0.677100 0.050877 0.608227 Li\n0.693891 0.550787 0.602138 Li\n0.482457 0.761230 0.007240 Li\n0.902267 0.344515 0.217695 V\n0.097733 0.655485 0.782305 V\n0.899014 0.850045 0.212975 Si\n0.100986 0.149955 0.787025 Si\n0.648196 0.116493 0.283800 O\n0.648956 0.671138 0.280385 O\n0.158698 0.041721 0.094975 O\n0.001382 0.757234 0.476421 O\n0.159714 0.583463 0.108590 O\n0.840286 0.416537 0.891410 O\n0.998618 0.242766 0.523579 O\n0.841302 0.958279 0.905025 O\n0.351044 0.328862 0.719615 O\n0.351804 0.883507 0.716200 O\n",
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{
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"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.417565 3.542072 4.994945\n5.023821 -1.749451 5.157728\n4.195015 1.583376 -5.771165\nMg Al H O\n1 4 12 12\ndirect\n0.988787 0.219081 0.782325 Mg\n0.490469 0.822906 0.303500 Al\n0.440060 0.083809 0.627909 Al\n0.983349 0.673350 0.640017 Al\n0.012917 0.368789 0.312793 Al\n0.956608 0.942993 0.499459 H\n0.927768 0.013231 0.228033 H\n0.473579 0.415278 0.823323 H\n0.480987 0.454992 0.205860 H\n0.003164 0.715136 0.326158 H\n0.741209 0.320281 0.367082 H\n0.442558 0.170635 0.296223 H\n0.680876 0.820762 0.766731 H\n0.473288 0.909865 0.972179 H\n0.382598 0.251689 0.086648 H\n0.274214 0.473957 0.268746 H\n0.012436 0.610629 0.985931 H\n0.901334 0.926122 0.586897 O\n0.071917 0.954926 0.374776 O\n0.361675 0.334948 0.620202 O\n0.587253 0.595431 0.349816 O\n0.963228 0.603813 0.358951 O\n0.951754 0.383821 0.562110 O\n0.527365 0.104041 0.443132 O\n0.520161 0.847800 0.589436 O\n0.384827 0.807426 0.970086 O\n0.711393 0.157870 0.024626 O\n0.073394 0.392922 0.112243 O\n0.084513 0.716015 0.975203 O\n",
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],
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"volume": 247.20102842303982,
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"formula_full": "Mg1 Al4 H12 O12",
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{
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"structure_string": "Li2 H1 N1\n1.0\n3.205769 -1.801551 0.000000\n3.205769 1.801551 0.000000\n2.193349 0.000000 2.951569\nLi H N\n2 1 1\ndirect\n0.282210 0.282210 0.282210 Li\n0.747246 0.747246 0.747246 Li\n0.088517 0.088517 0.088517 H\n0.975026 0.975026 0.975026 N\n",
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{
"id": "mp-972442",
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"structure_string": "Sn1 B1 O3\n1.0\n3.492841 0.000000 0.000000\n0.000000 3.492841 0.000000\n0.000000 0.000000 3.492841\nSn B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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