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{
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{
"id": "mp-1095068",
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"structure_string": "Lu2 B4 C4\n1.0\n3.777756 0.000000 0.000000\n0.000000 3.777756 0.000000\n0.000000 0.000000 6.930676\nLu B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.250000 Lu\n0.214598 0.500000 0.000000 B\n0.785402 0.500000 0.000000 B\n0.500000 0.214598 0.500000 B\n0.500000 0.785402 0.500000 B\n0.500000 0.187906 0.000000 C\n0.500000 0.812094 0.000000 C\n0.812094 0.500000 0.500000 C\n0.187906 0.500000 0.500000 C\n",
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},
{
"id": "mp-1303200",
"created_at": "2022-09-04T14:46:11.386028Z",
"structure_string": "Na2 Ni4 O6\n1.0\n0.926739 0.185146 -5.100200\n5.357966 -0.067836 -0.043037\n0.928702 -4.457846 2.483866\nNa Ni O\n2 4 6\ndirect\n0.831734 0.499997 0.168262 Na\n0.171260 0.500004 0.828734 Na\n0.503119 0.500004 0.496899 Ni\n0.665493 0.999997 0.334513 Ni\n0.998880 0.999998 0.001114 Ni\n0.332243 0.000007 0.667784 Ni\n0.299177 0.234947 0.286636 O\n0.713370 0.765003 0.700878 O\n0.912851 0.213477 0.615149 O\n0.614661 0.207428 0.927561 O\n0.072369 0.792628 0.385310 O\n0.384845 0.786509 0.087160 O\n",
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"elements": [
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"Ni",
"O"
],
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"density": 5.270866861230151,
"density_atomic": 0.10110240017123173,
"volume": 118.69154421335439,
"volume_molar": 5.956476552288197,
"formula_full": "Na2 Ni4 O6",
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"energy": -70.608059,
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},
{
"id": "mp-759775",
"created_at": "2022-09-04T14:39:43.247829Z",
"structure_string": "Li16 Mn18 O36\n1.0\n6.545379 0.000000 0.000000\n0.850565 6.491627 0.000000\n1.266377 1.131779 16.294549\nLi Mn O\n16 18 36\ndirect\n0.087822 0.415954 0.247868 Li\n0.084387 0.424300 0.580671 Li\n0.080532 0.408953 0.922151 Li\n0.265232 0.246609 0.413758 Li\n0.247826 0.247736 0.747367 Li\n0.418417 0.081555 0.253134 Li\n0.427978 0.087547 0.574683 Li\n0.407870 0.080449 0.923461 Li\n0.567935 0.929046 0.086370 Li\n0.745675 0.752179 0.251461 Li\n0.576545 0.910586 0.757673 Li\n0.756999 0.762735 0.571552 Li\n0.928009 0.568083 0.086384 Li\n0.908952 0.602878 0.408394 Li\n0.745916 0.745663 0.924046 Li\n0.910670 0.579771 0.755847 Li\n0.507548 0.511873 0.498982 Mn\n0.830687 0.162163 0.834800 Mn\n0.998926 0.999912 0.665441 Mn\n0.996818 0.996759 0.003032 Mn\n0.998540 0.999878 0.333297 Mn\n0.169267 0.836509 0.167754 Mn\n0.327705 0.660350 0.000919 Mn\n0.183286 0.844272 0.496040 Mn\n0.338046 0.668799 0.333278 Mn\n0.162125 0.830192 0.834668 Mn\n0.500872 0.499785 0.165659 Mn\n0.327692 0.666396 0.667660 Mn\n0.661121 0.327754 0.000925 Mn\n0.664450 0.327806 0.333383 Mn\n0.496481 0.496073 0.833935 Mn\n0.664688 0.329732 0.667579 Mn\n0.835965 0.168543 0.168033 Mn\n0.839598 0.178153 0.496381 Mn\n0.102592 0.100376 0.223160 O\n0.050678 0.719469 0.299597 O\n0.120695 0.122723 0.534394 O\n0.218559 0.558890 0.131046 O\n0.044362 0.720679 0.628901 O\n0.112477 0.111822 0.870220 O\n0.281109 0.939889 0.035476 O\n0.047142 0.713188 0.964911 O\n0.225079 0.561176 0.463629 O\n0.276236 0.953514 0.366739 O\n0.382688 0.385100 0.296838 O\n0.215794 0.546987 0.798969 O\n0.277529 0.944296 0.705352 O\n0.451212 0.784318 0.202460 O\n0.383002 0.384306 0.633492 O\n0.559311 0.219492 0.129650 O\n0.610330 0.610680 0.034554 O\n0.449391 0.780179 0.546745 O\n0.396479 0.395871 0.944153 O\n0.556550 0.232168 0.465481 O\n0.619295 0.606745 0.367533 O\n0.447748 0.776417 0.867905 O\n0.724422 0.053247 0.292865 O\n0.548060 0.215953 0.798213 O\n0.785797 0.452079 0.200892 O\n0.597906 0.597572 0.722030 O\n0.720963 0.051968 0.625847 O\n0.941560 0.281069 0.034438 O\n0.785986 0.458249 0.538770 O\n0.713228 0.047329 0.964671 O\n0.889233 0.888157 0.130952 O\n0.950176 0.280107 0.368311 O\n0.777357 0.447625 0.867520 O\n0.910510 0.902429 0.448588 O\n0.944845 0.280605 0.703213 O\n0.880374 0.881781 0.797947 O\n",
"nsites": 70,
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"elements": [
"Li",
"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.019494837934129,
"density_atomic": 0.10110376737401586,
"volume": 692.357978521682,
"volume_molar": 5.956396004238036,
"formula_full": "Li16 Mn18 O36",
"formula_reduced": "Li8Mn9O18",
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"energy": -522.15075031,
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"spacegroup": 1
},
{
"id": "mp-1182671",
"created_at": "2022-09-04T14:46:14.317623Z",
"structure_string": "Fe16 H20 O34\n1.0\n6.137368 0.000000 0.000000\n-0.327786 10.543275 0.000000\n-0.214390 -0.647618 10.699646\nFe H O\n16 20 34\ndirect\n0.021712 0.323127 0.908498 Fe\n0.994055 0.160065 0.384184 Fe\n0.246340 0.838143 0.433669 Fe\n0.222454 0.713218 0.911968 Fe\n0.998890 0.665142 0.205634 Fe\n0.995534 0.866923 0.724559 Fe\n0.244962 0.172192 0.681336 Fe\n0.252604 0.356968 0.198821 Fe\n0.501406 0.324413 0.901388 Fe\n0.489915 0.146200 0.382049 Fe\n0.727422 0.831175 0.423285 Fe\n0.789647 0.860934 0.037171 Fe\n0.490396 0.679774 0.180947 Fe\n0.506346 0.872007 0.733178 Fe\n0.761486 0.175386 0.670398 Fe\n0.747584 0.332716 0.194249 Fe\n0.999717 0.382607 0.647492 H\n0.995176 0.421153 0.396617 H\n0.198728 0.873005 0.180826 H\n0.983625 0.655849 0.489124 H\n0.989689 0.994172 0.524050 H\n0.862103 0.689784 0.833257 H\n0.300736 0.501294 0.992733 H\n0.178940 0.087313 0.181932 H\n0.480183 0.373654 0.642582 H\n0.495962 0.016391 0.572574 H\n0.520586 0.404446 0.404550 H\n0.754236 0.523570 0.076460 H\n0.403374 0.619484 0.376363 H\n0.757834 0.112512 0.903777 H\n0.823774 0.510454 0.848279 H\n0.679296 0.081728 0.174866 H\n0.481383 0.013890 0.028072 H\n0.141902 0.968276 0.008414 H\n0.556457 0.600937 0.779820 H\n0.425456 0.645960 0.658339 H\n0.006060 0.314295 0.703696 O\n0.994573 0.052463 0.671657 O\n0.998983 0.353841 0.331481 O\n0.001411 0.318425 0.087238 O\n0.241661 0.803774 0.238536 O\n0.256867 0.548617 0.211647 O\n0.255840 0.882247 0.853097 O\n0.245388 0.829483 0.611674 O\n0.983603 0.698836 0.411422 O\n0.989210 0.966652 0.430928 O\n0.984001 0.669443 0.778387 O\n0.988899 0.708403 0.030909 O\n0.254788 0.204417 0.867143 O\n0.268133 0.463370 0.908409 O\n0.229219 0.151751 0.251714 O\n0.250458 0.193296 0.497698 O\n0.510418 0.310724 0.702506 O\n0.500549 0.050461 0.664345 O\n0.503975 0.347753 0.330438 O\n0.493584 0.320925 0.083373 O\n0.748569 0.788847 0.231007 O\n0.746270 0.533248 0.169492 O\n0.756815 0.888134 0.855149 O\n0.737492 0.828769 0.606693 O\n0.471193 0.692581 0.425350 O\n0.494689 0.962799 0.424524 O\n0.491250 0.706184 0.010345 O\n0.752823 0.195335 0.867093 O\n0.771156 0.448019 0.905733 O\n0.734173 0.149405 0.251162 O\n0.747895 0.197261 0.493975 O\n0.592435 0.993085 0.088463 O\n0.062136 0.968366 0.087437 O\n0.449820 0.658921 0.748987 O\n",
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"density": 3.496050915617684,
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"volume": 692.3522504047955,
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"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
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"energy": -470.92323479,
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{
"id": "mp-24313",
"created_at": "2022-09-04T14:47:03.040926Z",
"structure_string": "Zn4 H24 C8 O24\n1.0\n7.240418 0.000000 0.000000\n0.000000 8.817549 0.000000\n0.000000 1.223792 9.295034\nZn H C O\n4 24 8 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.098747 0.304551 0.735370 H\n0.598747 0.695449 0.764630 H\n0.901253 0.695449 0.264630 H\n0.401253 0.304551 0.235370 H\n0.151076 0.470489 0.777124 H\n0.651076 0.529511 0.722876 H\n0.848924 0.529511 0.222876 H\n0.348924 0.470489 0.277124 H\n0.102721 0.762513 0.548128 H\n0.602721 0.237487 0.951872 H\n0.897279 0.237487 0.451872 H\n0.397279 0.762513 0.048128 H\n0.887622 0.784487 0.510468 H\n0.387622 0.215513 0.989532 H\n0.112378 0.215513 0.489532 H\n0.612378 0.784487 0.010468 H\n0.199409 0.942567 0.279342 H\n0.699409 0.057433 0.220658 H\n0.800591 0.057433 0.720658 H\n0.300591 0.942567 0.779342 H\n0.475801 0.320118 0.610078 H\n0.975801 0.679882 0.889922 H\n0.524199 0.679882 0.389922 H\n0.024199 0.320118 0.110078 H\n0.273355 0.043502 0.225660 C\n0.773355 0.956498 0.274340 C\n0.726645 0.956498 0.774340 C\n0.226645 0.043502 0.725660 C\n0.882258 0.320184 0.066594 C\n0.382258 0.679816 0.433406 C\n0.117742 0.679816 0.933406 C\n0.617742 0.320184 0.566594 C\n0.120110 0.412635 0.695677 O\n0.620110 0.587365 0.804323 O\n0.879890 0.587365 0.304323 O\n0.379890 0.412635 0.195677 O\n0.977100 0.718724 0.570577 O\n0.477100 0.281276 0.929423 O\n0.022900 0.281276 0.429423 O\n0.522900 0.718724 0.070577 O\n0.227371 0.094447 0.097161 O\n0.727371 0.905553 0.402839 O\n0.772629 0.905553 0.902839 O\n0.272629 0.094447 0.597161 O\n0.399075 0.103145 0.294752 O\n0.899075 0.896855 0.205248 O\n0.600925 0.896855 0.705248 O\n0.100925 0.103145 0.794752 O\n0.720065 0.432989 0.584210 O\n0.220065 0.567011 0.915790 O\n0.279935 0.567011 0.415790 O\n0.779935 0.432989 0.084210 O\n0.666988 0.206375 0.503527 O\n0.166988 0.793625 0.996473 O\n0.333012 0.793625 0.496473 O\n0.833012 0.206375 0.003527 O\n",
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],
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"volume": 593.420443558682,
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"formula_full": "Zn4 H24 C8 O24",
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"updated_at": "2021-11-28T01:37:52.404000Z",
"spacegroup": 14
},
{
"id": "mp-780468",
"created_at": "2022-09-04T14:44:53.455285Z",
"structure_string": "Li1 Mn2 P4 H11 O18\n1.0\n5.440446 0.000000 0.000000\n2.472919 5.655468 0.000000\n1.331813 2.781609 11.571961\nLi Mn P H O\n1 2 4 11 18\ndirect\n0.470241 0.989205 0.538618 Li\n0.005660 0.295501 0.905769 Mn\n0.993259 0.702997 0.101204 Mn\n0.141091 0.634357 0.637708 P\n0.498940 0.210318 0.096443 P\n0.496232 0.787074 0.911420 P\n0.836859 0.384537 0.368878 P\n0.986974 0.503407 0.499017 H\n0.007063 0.929262 0.295496 H\n0.252994 0.679519 0.305434 H\n0.472345 0.491242 0.513929 H\n0.360581 0.581455 0.817315 H\n0.633596 0.077912 0.805039 H\n0.366788 0.923327 0.206750 H\n0.634688 0.419212 0.186142 H\n0.749332 0.319420 0.699126 H\n0.979400 0.016936 0.484501 H\n0.983376 0.062834 0.706561 H\n0.066141 0.387957 0.436746 O\n0.239739 0.316939 0.030471 O\n0.124554 0.560976 0.770521 O\n0.132872 0.820486 0.248406 O\n0.169096 0.885304 0.595733 O\n0.467163 0.037987 0.824184 O\n0.463047 0.406373 0.167717 O\n0.407307 0.432973 0.599853 O\n0.764781 0.146474 0.031363 O\n0.227843 0.852702 0.974075 O\n0.560959 0.556680 0.400388 O\n0.533667 0.595484 0.837883 O\n0.853985 0.107186 0.414382 O\n0.533704 0.961335 0.186840 O\n0.863369 0.173962 0.754921 O\n0.889725 0.426178 0.238490 O\n0.752818 0.676148 0.980816 O\n0.895512 0.646542 0.578334 O\n",
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"formula_full": "Li1 Mn2 P4 H11 O18",
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},
{
"id": "mp-767737",
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"structure_string": "Co9 Cu3 O16\n1.0\n0.000000 -4.075524 -4.140735\n0.000000 4.075524 -4.140735\n8.204727 0.000000 0.000000\nCo Cu O\n9 3 16\ndirect\n0.249215 0.499740 0.127150 Co\n0.750785 0.500260 0.127150 Co\n0.000260 0.250785 0.372850 Co\n0.999740 0.749215 0.372850 Co\n0.751691 0.000268 0.622386 Co\n0.248309 0.999732 0.622386 Co\n0.000000 0.500000 0.750000 Co\n0.500268 0.251691 0.877614 Co\n0.499732 0.748309 0.877614 Co\n0.000000 0.000000 0.000969 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.500000 0.499031 Cu\n0.496148 0.719200 0.113911 O\n0.503852 0.280800 0.113911 O\n0.003463 0.279518 0.140873 O\n0.996537 0.720482 0.140873 O\n0.779518 0.503463 0.359127 O\n0.220482 0.496537 0.359127 O\n0.780800 0.003852 0.386089 O\n0.219200 0.996148 0.386089 O\n0.996369 0.230220 0.609224 O\n0.003631 0.769780 0.609224 O\n0.495835 0.229539 0.636677 O\n0.504165 0.770461 0.636677 O\n0.729539 0.995835 0.863323 O\n0.270461 0.004165 0.863323 O\n0.269781 0.503631 0.890776 O\n0.730220 0.496369 0.890776 O\n",
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"density": 3.852680457487349,
"density_atomic": 0.10112320141051691,
"volume": 276.8899679741347,
"volume_molar": 5.955251293471898,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -197.54623352,
"energy_per_atom": -7.055222625714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.39023352,
"band_gap": 3.0629000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.610000Z",
"spacegroup": 63
}
]
}