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{
"id": "mp-643002",
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"structure_string": "Mg2 H6 Os1\n1.0\n0.000000 3.340151 3.340151\n3.340151 0.000000 3.340151\n3.340151 3.340151 0.000000\nMg H Os\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.746265 0.746265 0.253735 H\n0.253735 0.746265 0.253735 H\n0.746265 0.253735 0.253735 H\n0.253735 0.253735 0.746265 H\n0.746265 0.253735 0.746265 H\n0.253735 0.746265 0.746265 H\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "V3 Cr3 B8\n1.0\n2.966354 0.000000 0.000000\n0.000000 2.987388 0.000000\n0.000000 0.000000 13.081694\nV Cr B\n3 3 8\ndirect\n0.000000 0.000000 0.810542 V\n0.500000 0.000000 0.001130 V\n0.000000 0.500000 0.498891 V\n0.000000 0.000000 0.186664 Cr\n0.500000 0.500000 0.688221 Cr\n0.500000 0.500000 0.313381 Cr\n0.500000 0.000000 0.432593 B\n0.000000 0.500000 0.934918 B\n0.000000 0.500000 0.067912 B\n0.500000 0.000000 0.565587 B\n0.000000 0.000000 0.359828 B\n0.500000 0.500000 0.862720 B\n0.500000 0.500000 0.140677 B\n0.000000 0.000000 0.636935 B\n",
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"B"
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},
{
"id": "mp-760135",
"created_at": "2022-09-04T14:47:15.966017Z",
"structure_string": "Li20 Co16 O32\n1.0\n8.202672 0.000000 0.000000\n0.010658 -8.212244 0.000000\n0.022208 -0.023265 -8.357404\nLi Co O\n20 16 32\ndirect\n0.089877 0.104887 0.910693 Li\n0.384016 0.104475 0.597505 Li\n0.888533 0.102263 0.122038 Li\n0.237340 0.239407 0.759321 Li\n0.728129 0.253761 0.245775 Li\n0.393724 0.386894 0.879702 Li\n0.128692 0.383639 0.587145 Li\n0.886870 0.377796 0.393917 Li\n0.594077 0.403661 0.086824 Li\n0.912890 0.585601 0.585621 Li\n0.110036 0.594811 0.380752 Li\n0.368838 0.601085 0.086290 Li\n0.601737 0.627577 0.893046 Li\n0.773267 0.732890 0.738537 Li\n0.253234 0.755109 0.256476 Li\n0.874998 0.896473 0.906592 Li\n0.605802 0.891564 0.635977 Li\n0.400345 0.883051 0.403704 Li\n0.096578 0.881053 0.106563 Li\n0.611162 0.093462 0.410095 Li\n0.371542 0.121147 0.124474 Co\n0.119492 0.121315 0.370964 Co\n0.377490 0.372051 0.371705 Co\n0.119969 0.621883 0.871740 Co\n0.624919 0.623471 0.378031 Co\n0.117698 0.869833 0.625857 Co\n0.361480 0.875458 0.872480 Co\n0.624705 0.373694 0.629100 Co\n0.869816 0.619352 0.129623 Co\n0.621745 0.123337 0.876559 Co\n0.870254 0.125310 0.624084 Co\n0.118775 0.368897 0.125880 Co\n0.869321 0.370034 0.878491 Co\n0.376350 0.620151 0.623202 Co\n0.621001 0.871197 0.126230 Co\n0.868437 0.873886 0.372909 Co\n0.612359 0.111475 0.112066 O\n0.385230 0.127898 0.891197 O\n0.873364 0.116116 0.382081 O\n0.108887 0.128204 0.605081 O\n0.360464 0.118780 0.360762 O\n0.631078 0.135479 0.641227 O\n0.131035 0.130230 0.137927 O\n0.858760 0.133335 0.862169 O\n0.120081 0.357740 0.357611 O\n0.632807 0.361478 0.863178 O\n0.863450 0.362450 0.642002 O\n0.358175 0.360570 0.122970 O\n0.104344 0.365576 0.894346 O\n0.632173 0.385286 0.395910 O\n0.385274 0.376498 0.626193 O\n0.874806 0.378247 0.116091 O\n0.865776 0.605752 0.896791 O\n0.110630 0.608627 0.134046 O\n0.619221 0.611377 0.613977 O\n0.388688 0.624676 0.388103 O\n0.138992 0.618397 0.614428 O\n0.369540 0.617821 0.856392 O\n0.629768 0.632988 0.140814 O\n0.862460 0.634342 0.363620 O\n0.376283 0.859086 0.628892 O\n0.109377 0.874476 0.875790 O\n0.858502 0.859482 0.139301 O\n0.632462 0.861113 0.360442 O\n0.384448 0.882682 0.122857 O\n0.104136 0.885921 0.370243 O\n0.629309 0.881947 0.887875 O\n0.861712 0.889029 0.604017 O\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.700843376176904,
"density_atomic": 0.12078703642986019,
"volume": 562.9743224926866,
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"formula_full": "Li20 Co16 O32",
"formula_reduced": "Li5(CoO2)4",
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"energy": -423.24507582,
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"spacegroup": 1
},
{
"id": "mp-1235312",
"created_at": "2022-09-04T14:46:09.670459Z",
"structure_string": "Li1 Mn2 B8 O14\n1.0\n5.186068 0.025607 0.015604\n0.019072 5.956133 -2.963999\n0.019072 0.096314 6.652181\nLi Mn B O\n1 2 8 14\ndirect\n0.500000 0.063285 0.936715 Li\n0.773011 0.664667 0.664955 Mn\n0.226989 0.335045 0.335333 Mn\n0.757708 0.352758 0.116215 B\n0.242292 0.883785 0.647242 B\n0.000000 0.725068 0.274932 B\n0.000000 0.279686 0.720314 B\n0.500000 0.286695 0.713305 B\n0.751494 0.104479 0.340687 B\n0.248506 0.659313 0.895521 B\n0.500000 0.721640 0.278360 B\n0.236329 0.858133 0.853662 O\n0.763671 0.146338 0.141867 O\n0.745980 0.236700 0.820687 O\n0.254020 0.179313 0.763300 O\n0.522446 0.195914 0.471391 O\n0.477554 0.528609 0.804086 O\n0.976180 0.184675 0.477234 O\n0.747604 0.827972 0.235342 O\n0.525223 0.477694 0.192914 O\n0.474777 0.807086 0.522306 O\n0.980721 0.482293 0.184406 O\n0.252396 0.764658 0.172028 O\n0.023820 0.522766 0.815325 O\n0.019279 0.815594 0.517707 O\n",
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"formula_full": "Li1 Mn2 B8 O14",
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"spacegroup": 5
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{
"id": "mp-757655",
"created_at": "2022-09-04T14:42:02.633576Z",
"structure_string": "Li17 Ni11 O28\n1.0\n6.439196 0.000000 0.000000\n-0.060360 7.594302 0.000000\n-0.508800 -3.740624 9.479762\nLi Ni O\n17 11 28\ndirect\n0.239201 0.747628 0.996484 Li\n0.466422 0.109799 0.144428 Li\n0.760799 0.252372 0.003516 Li\n0.968192 0.604116 0.146385 Li\n0.181211 0.970359 0.290369 Li\n0.072186 0.288285 0.215305 Li\n0.676721 0.466505 0.285678 Li\n0.388678 0.312620 0.425448 Li\n0.897053 0.820103 0.431221 Li\n0.611322 0.687380 0.574552 Li\n0.500000 0.000000 0.500000 Li\n0.102947 0.179897 0.568779 Li\n0.323279 0.533495 0.714322 Li\n0.533578 0.890201 0.855572 Li\n0.927814 0.711715 0.784695 Li\n0.818789 0.029641 0.709631 Li\n0.031808 0.395884 0.853615 Li\n0.859010 0.933888 0.074075 Ni\n0.353546 0.428993 0.072374 Ni\n0.568821 0.790832 0.216394 Ni\n0.785105 0.145607 0.357665 Ni\n0.285442 0.646008 0.358050 Ni\n0.000000 0.500000 0.500000 Ni\n0.714558 0.353992 0.641950 Ni\n0.214895 0.854393 0.642335 Ni\n0.431179 0.209168 0.783606 Ni\n0.140990 0.066112 0.925925 Ni\n0.646454 0.571007 0.927626 Ni\n0.575646 0.846427 0.047784 O\n0.923836 0.677349 0.975430 O\n0.424354 0.153573 0.952216 O\n0.076164 0.322651 0.024570 O\n0.142884 0.011468 0.091255 O\n0.367777 0.397404 0.248437 O\n0.263467 0.697129 0.191225 O\n0.775004 0.182506 0.182731 O\n0.640769 0.529683 0.102991 O\n0.506028 0.049071 0.319149 O\n0.873376 0.901869 0.250299 O\n0.065158 0.240913 0.395651 O\n0.568928 0.728871 0.379672 O\n0.003094 0.558613 0.332809 O\n0.305448 0.609515 0.533255 O\n0.694552 0.390485 0.466745 O\n0.203517 0.893268 0.469536 O\n0.431072 0.271129 0.620328 O\n0.493972 0.950929 0.680851 O\n0.796483 0.106732 0.530464 O\n0.632223 0.602596 0.751563 O\n0.996906 0.441387 0.667191 O\n0.934842 0.759087 0.604349 O\n0.126624 0.098131 0.749701 O\n0.224996 0.817494 0.817269 O\n0.736533 0.302871 0.808775 O\n0.359231 0.470317 0.897009 O\n0.857116 0.988532 0.908745 O\n",
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{
"id": "mp-603719",
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"structure_string": "Al1 P1 O4\n1.0\n2.914526 -3.146549 0.000000\n2.914526 3.146549 0.000000\n0.000000 0.000000 2.707983\nAl P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 P\n0.211382 0.211382 0.500000 O\n0.319410 0.680590 0.000000 O\n0.788618 0.788618 0.500000 O\n0.680590 0.319410 0.000000 O\n",
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{
"id": "mp-773894",
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"structure_string": "Ca8 B16 H32 O48\n1.0\n12.457474 0.000000 0.000000\n0.000000 7.025233 0.000000\n0.000000 5.770812 9.837142\nCa B H O\n8 16 32 48\ndirect\n0.899291 0.415431 0.364500 Ca\n0.399291 0.584569 0.135500 Ca\n0.760971 0.063305 0.738439 Ca\n0.260971 0.936695 0.761561 Ca\n0.739029 0.063305 0.238439 Ca\n0.239029 0.936695 0.261561 Ca\n0.600709 0.415431 0.864500 Ca\n0.100709 0.584569 0.635500 Ca\n0.802709 0.806399 0.095094 B\n0.664629 0.550785 0.265192 B\n0.151403 0.345477 0.479897 B\n0.651403 0.654523 0.020103 B\n0.164629 0.449215 0.234808 B\n0.008998 0.079782 0.663287 B\n0.508998 0.920218 0.836713 B\n0.302709 0.193601 0.404906 B\n0.697291 0.806399 0.595094 B\n0.491002 0.079782 0.163287 B\n0.991002 0.920218 0.336713 B\n0.835371 0.550785 0.765192 B\n0.348597 0.345477 0.979897 B\n0.848597 0.654523 0.520103 B\n0.335371 0.449215 0.734808 B\n0.197291 0.193601 0.904906 B\n0.725014 0.489325 0.489652 H\n0.189669 0.781967 0.086284 H\n0.947188 0.229887 0.762301 H\n0.523447 0.243161 0.707854 H\n0.414825 0.066802 0.918761 H\n0.549582 0.429507 0.410122 H\n0.079987 0.988824 0.908281 H\n0.403340 0.351348 0.466999 H\n0.903340 0.648652 0.033001 H\n0.049582 0.570493 0.089878 H\n0.689669 0.218033 0.413716 H\n0.225014 0.510675 0.010348 H\n0.579987 0.011176 0.591719 H\n0.552812 0.229887 0.262301 H\n0.914825 0.933198 0.581239 H\n0.976553 0.243161 0.207854 H\n0.023447 0.756839 0.792146 H\n0.085175 0.066802 0.418761 H\n0.447188 0.770113 0.737699 H\n0.420013 0.988824 0.408281 H\n0.774986 0.489325 0.989652 H\n0.310331 0.781967 0.586284 H\n0.950418 0.429507 0.910122 H\n0.096660 0.351348 0.966999 H\n0.596660 0.648652 0.533001 H\n0.920013 0.011176 0.091719 H\n0.450418 0.570493 0.589878 H\n0.585175 0.933198 0.081239 H\n0.476553 0.756839 0.292146 H\n0.052812 0.770113 0.237699 H\n0.810331 0.218033 0.913716 H\n0.274986 0.510675 0.510348 H\n0.747737 0.717754 0.226954 O\n0.794770 0.446624 0.536992 O\n0.600464 0.552094 0.376911 O\n0.218346 0.671674 0.178767 O\n0.571135 0.132408 0.778714 O\n0.074429 0.276140 0.592367 O\n0.898503 0.659763 0.115009 O\n0.155785 0.971523 0.936793 O\n0.594457 0.597058 0.148807 O\n0.956457 0.077553 0.782805 O\n0.094457 0.402942 0.351193 O\n0.420739 0.922214 0.925515 O\n0.398503 0.340237 0.384991 O\n0.733626 0.826569 0.986237 O\n0.718346 0.328326 0.321233 O\n0.233626 0.173431 0.513763 O\n0.100464 0.447906 0.123089 O\n0.920739 0.077786 0.574485 O\n0.247737 0.282246 0.273046 O\n0.456457 0.922447 0.717195 O\n0.655785 0.028477 0.563207 O\n0.705230 0.446624 0.036992 O\n0.574429 0.723860 0.907633 O\n0.071135 0.867592 0.721286 O\n0.928865 0.132408 0.278714 O\n0.425571 0.276140 0.092367 O\n0.294770 0.553376 0.963008 O\n0.344215 0.971523 0.436793 O\n0.543543 0.077553 0.282805 O\n0.752263 0.717754 0.726954 O\n0.079261 0.922214 0.425515 O\n0.899536 0.552094 0.876911 O\n0.766374 0.826569 0.486237 O\n0.281654 0.671674 0.678767 O\n0.266374 0.173431 0.013763 O\n0.601497 0.659763 0.615009 O\n0.579261 0.077786 0.074485 O\n0.905543 0.597058 0.648807 O\n0.043543 0.922447 0.217195 O\n0.405543 0.402942 0.851193 O\n0.844215 0.028477 0.063207 O\n0.101497 0.340237 0.884991 O\n0.925571 0.723860 0.407633 O\n0.428865 0.867592 0.221286 O\n0.781654 0.328326 0.821233 O\n0.399536 0.447906 0.623089 O\n0.205230 0.553376 0.463008 O\n0.252263 0.282246 0.773046 O\n",
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