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{
"id": "mp-570756",
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{
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"structure_string": "Ho4 In4 O12\n1.0\n5.525870 0.000000 0.000000\n0.000000 5.859970 0.000000\n0.000000 0.000000 8.188104\nHo In O\n4 4 12\ndirect\n0.020056 0.935260 0.750000 Ho\n0.479944 0.435260 0.750000 Ho\n0.520056 0.564740 0.250000 Ho\n0.979944 0.064740 0.250000 Ho\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.147292 0.426630 0.250000 O\n0.181306 0.185208 0.574879 O\n0.181306 0.185208 0.925121 O\n0.318694 0.685208 0.574879 O\n0.318694 0.685208 0.925121 O\n0.352708 0.926630 0.250000 O\n0.647292 0.073370 0.750000 O\n0.681306 0.314792 0.074879 O\n0.681306 0.314792 0.425121 O\n0.818694 0.814792 0.074879 O\n0.818694 0.814792 0.425121 O\n0.852708 0.573370 0.750000 O\n",
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},
{
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n12.266115 0.000000 0.085741\n0.000000 3.629983 0.000000\n0.093024 0.000000 12.238286\nZr Cr Ag S\n4 4 4 16\ndirect\n0.398316 0.750000 0.589166 Zr\n0.840240 0.750000 0.286256 Zr\n0.338847 0.750000 0.209755 Zr\n0.672398 0.250000 0.812268 Zr\n0.106199 0.250000 0.067091 Cr\n0.904826 0.750000 0.922175 Cr\n0.605554 0.250000 0.424016 Cr\n0.154169 0.250000 0.697675 Cr\n0.121053 0.750000 0.409776 Ag\n0.887085 0.250000 0.593067 Ag\n0.357872 0.250000 0.909021 Ag\n0.626623 0.750000 0.085794 Ag\n0.056689 0.750000 0.614053 S\n0.942500 0.250000 0.383387 S\n0.446147 0.250000 0.113412 S\n0.544998 0.750000 0.881273 S\n0.032732 0.250000 0.879977 S\n0.974894 0.750000 0.108857 S\n0.471150 0.750000 0.380721 S\n0.546901 0.250000 0.620583 S\n0.191584 0.250000 0.253314 S\n0.808604 0.750000 0.746549 S\n0.277675 0.750000 0.758216 S\n0.692042 0.250000 0.245094 S\n0.226678 0.750000 0.028924 S\n0.784712 0.250000 0.980261 S\n0.265852 0.250000 0.532625 S\n0.723656 0.750000 0.466694 S\n",
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],
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{
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"structure_string": "Cd4 B40 H24 O76\n1.0\n7.890302 0.000000 0.000000\n0.000000 19.307928 0.000000\n-7.683023 0.000000 9.903028\nCd B H O\n4 40 24 76\ndirect\n0.918773 0.230812 0.971946 Cd\n0.918773 0.269188 0.471946 Cd\n0.081227 0.769188 0.028054 Cd\n0.081227 0.730812 0.528054 Cd\n0.515072 0.214452 0.969617 B\n0.515072 0.285548 0.469617 B\n0.484928 0.785548 0.030383 B\n0.484928 0.714452 0.530383 B\n0.795223 0.262126 0.195448 B\n0.795223 0.237874 0.695448 B\n0.204777 0.737874 0.804552 B\n0.204777 0.762126 0.304552 B\n0.434735 0.314173 0.081514 B\n0.434735 0.185827 0.581514 B\n0.565265 0.685827 0.918486 B\n0.565265 0.814173 0.418486 B\n0.221749 0.407856 0.917384 B\n0.221749 0.092144 0.417384 B\n0.778251 0.592144 0.082616 B\n0.778251 0.907856 0.582616 B\n0.163628 0.288762 0.824422 B\n0.163628 0.211238 0.324422 B\n0.836372 0.711238 0.175578 B\n0.836372 0.788762 0.675578 B\n0.333072 0.230222 0.728566 B\n0.333072 0.269778 0.228566 B\n0.666928 0.769778 0.271434 B\n0.666928 0.730222 0.771434 B\n0.007537 0.513024 0.782710 B\n0.007537 0.986976 0.282710 B\n0.992463 0.486976 0.217290 B\n0.992463 0.013024 0.717290 B\n0.481944 0.120216 0.095166 B\n0.481944 0.379784 0.595166 B\n0.518056 0.879784 0.904834 B\n0.518056 0.620216 0.404834 B\n0.470472 0.020597 0.208536 B\n0.470472 0.479403 0.708536 B\n0.529528 0.979403 0.791464 B\n0.529528 0.520597 0.291464 B\n0.689491 0.118190 0.337386 B\n0.689491 0.381810 0.837386 B\n0.310509 0.881810 0.662614 B\n0.310509 0.618190 0.162614 B\n0.861991 0.605155 0.719779 H\n0.861991 0.894845 0.219779 H\n0.138009 0.394845 0.280221 H\n0.138009 0.105155 0.780221 H\n0.786935 0.513442 0.579239 H\n0.786935 0.986558 0.079239 H\n0.213065 0.486558 0.420761 H\n0.213065 0.013442 0.920761 H\n0.458304 0.936840 0.294098 H\n0.458304 0.563160 0.794098 H\n0.541696 0.063160 0.705902 H\n0.541696 0.436840 0.205902 H\n0.899061 0.123293 0.543391 H\n0.899061 0.376707 0.043391 H\n0.100939 0.876707 0.456609 H\n0.100939 0.623293 0.956609 H\n0.976629 0.104566 0.088794 H\n0.976629 0.395434 0.588794 H\n0.023371 0.895434 0.911206 H\n0.023371 0.604566 0.411206 H\n0.841608 0.088361 0.933460 H\n0.841608 0.411639 0.433460 H\n0.158392 0.911639 0.066540 H\n0.158392 0.588361 0.566540 H\n0.736825 0.226766 0.082587 O\n0.736825 0.273234 0.582587 O\n0.263175 0.773234 0.917413 O\n0.263175 0.726766 0.417413 O\n0.380387 0.275090 0.956793 O\n0.380387 0.224910 0.456793 O\n0.619613 0.724910 0.043207 O\n0.619613 0.775090 0.543207 O\n0.511185 0.209963 0.852026 O\n0.511185 0.290037 0.352026 O\n0.488815 0.790037 0.147974 O\n0.488815 0.709963 0.647974 O\n0.997703 0.253939 0.317129 O\n0.997703 0.246061 0.817129 O\n0.002297 0.746061 0.682871 O\n0.002297 0.753939 0.182871 O\n0.659657 0.306466 0.194555 O\n0.659657 0.193534 0.694555 O\n0.340343 0.693534 0.805445 O\n0.340343 0.806466 0.305445 O\n0.294499 0.282969 0.108675 O\n0.294499 0.217031 0.608675 O\n0.705501 0.717031 0.891325 O\n0.705501 0.782969 0.391325 O\n0.384212 0.387743 0.047637 O\n0.384212 0.112257 0.547637 O\n0.615788 0.612257 0.952363 O\n0.615788 0.887743 0.452363 O\n0.118550 0.362200 0.812109 O\n0.118550 0.137800 0.312109 O\n0.881450 0.637800 0.187891 O\n0.881450 0.862200 0.687891 O\n0.169272 0.265936 0.714855 O\n0.169272 0.234064 0.214855 O\n0.830728 0.734064 0.285145 O\n0.830728 0.765936 0.785145 O\n0.162244 0.477168 0.896537 O\n0.162244 0.022832 0.396537 O\n0.837756 0.522832 0.103463 O\n0.837756 0.977168 0.603463 O\n0.973845 0.581102 0.803796 O\n0.973845 0.918898 0.303796 O\n0.026155 0.418898 0.196204 O\n0.026155 0.081102 0.696204 O\n0.891230 0.483707 0.656667 O\n0.891230 0.016293 0.156667 O\n0.108770 0.516293 0.343333 O\n0.108770 0.983707 0.843333 O\n0.425987 0.149183 0.980286 O\n0.425987 0.350817 0.480286 O\n0.574013 0.850817 0.019714 O\n0.574013 0.649183 0.519714 O\n0.610818 0.153990 0.220077 O\n0.610818 0.346010 0.720077 O\n0.389182 0.846010 0.779923 O\n0.389182 0.653990 0.279923 O\n0.408182 0.053217 0.090301 O\n0.408182 0.446783 0.590301 O\n0.591818 0.946783 0.909699 O\n0.591818 0.553217 0.409699 O\n0.385433 0.958376 0.203036 O\n0.385433 0.541624 0.703036 O\n0.614567 0.041624 0.796964 O\n0.614567 0.458376 0.296964 O\n0.621373 0.052090 0.332203 O\n0.621373 0.447910 0.832203 O\n0.378627 0.947910 0.667797 O\n0.378627 0.552090 0.167797 O\n0.835842 0.150702 0.458619 O\n0.835842 0.349298 0.958619 O\n0.164158 0.849298 0.541381 O\n0.164158 0.650702 0.041381 O\n0.965301 0.115903 0.008231 O\n0.965301 0.384097 0.508231 O\n0.034699 0.884097 0.991769 O\n0.034699 0.615903 0.491769 O\n",
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{
"id": "mp-772536",
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.616308 0.000000 0.000000\n0.000000 8.983145 0.000000\n0.000000 0.184552 10.384928\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249688 0.083014 0.880921 Na\n0.252252 0.082712 0.379556 Na\n0.000779 0.260805 0.624178 Na\n0.498973 0.260511 0.624431 Na\n0.001699 0.260141 0.124622 Na\n0.501699 0.739859 0.875378 Na\n0.500779 0.739195 0.375822 Na\n0.998973 0.739489 0.375569 Na\n0.752252 0.917288 0.620444 Na\n0.749688 0.916986 0.119079 Na\n0.496212 0.268886 0.123111 Li\n0.996212 0.731114 0.876889 Li\n0.747917 0.355380 0.893530 Fe\n0.749752 0.355432 0.391417 Fe\n0.249752 0.644568 0.608583 Fe\n0.247917 0.644620 0.106470 Fe\n0.246102 0.415768 0.851055 P\n0.252659 0.412022 0.348952 P\n0.752659 0.587978 0.651048 P\n0.746102 0.584232 0.148945 P\n0.754585 0.056524 0.866795 C\n0.747860 0.060559 0.364687 C\n0.247860 0.939441 0.635313 C\n0.254585 0.943476 0.133205 C\n0.249747 0.082626 0.643089 O\n0.266338 0.087397 0.139796 O\n0.748738 0.121317 0.978523 O\n0.750125 0.123317 0.477426 O\n0.747943 0.139444 0.762535 O\n0.744162 0.144845 0.260972 O\n0.059863 0.319049 0.891282 O\n0.434555 0.324445 0.897270 O\n0.062725 0.318391 0.388211 O\n0.438157 0.317985 0.394280 O\n0.251821 0.432650 0.701381 O\n0.749894 0.433629 0.588155 O\n0.260822 0.429164 0.198652 O\n0.736632 0.427413 0.089176 O\n0.236632 0.572587 0.910824 O\n0.760822 0.570836 0.801348 O\n0.249894 0.566371 0.411845 O\n0.751821 0.567350 0.298619 O\n0.562725 0.681609 0.611789 O\n0.938157 0.682015 0.605720 O\n0.559863 0.680951 0.108718 O\n0.934555 0.675555 0.102730 O\n0.244162 0.855155 0.739028 O\n0.247943 0.860556 0.237465 O\n0.250125 0.876683 0.522574 O\n0.248738 0.878683 0.021477 O\n0.766338 0.912603 0.860204 O\n0.749747 0.917374 0.356911 O\n",
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"id": "mp-770660",
"created_at": "2022-09-04T14:41:00.093539Z",
"structure_string": "Li12 Cr1 Ga11 O24\n1.0\n-7.479031 0.000000 0.000000\n3.407104 7.459872 0.000000\n-0.572085 -1.829240 -9.673405\nLi Cr Ga O\n12 1 11 24\ndirect\n0.850845 0.611460 0.735246 Li\n0.990153 0.555519 0.430530 Li\n0.655238 0.887226 0.762475 Li\n0.097683 0.608945 0.984734 Li\n0.430764 0.275621 0.651468 Li\n0.764591 0.942335 0.318089 Li\n0.405207 0.887728 0.512510 Li\n0.071665 0.221873 0.846259 Li\n0.738433 0.554386 0.177751 Li\n0.179540 0.275940 0.400514 Li\n0.515055 0.942908 0.067265 Li\n0.320831 0.220578 0.096022 Li\n0.601358 0.610199 0.484316 Cr\n0.679074 0.276105 0.902370 Ga\n0.820302 0.223395 0.597010 Ga\n0.487284 0.556882 0.930095 Ga\n0.264173 0.945098 0.818875 Ga\n0.928781 0.278127 0.152623 Ga\n0.234131 0.553548 0.681342 Ga\n0.902958 0.888591 0.014477 Ga\n0.566402 0.219524 0.347782 Ga\n0.343328 0.608596 0.234654 Ga\n0.018923 0.948135 0.570940 Ga\n0.153816 0.890730 0.263720 Ga\n0.927526 0.341212 0.979532 O\n0.718294 0.736010 0.874316 O\n0.886782 0.072487 0.684249 O\n0.701655 0.342694 0.728827 O\n0.866975 0.700077 0.558195 O\n0.521123 0.025161 0.886781 O\n0.310298 0.419774 0.782339 O\n0.976705 0.753333 0.115723 O\n0.643623 0.086464 0.448847 O\n0.126965 0.054141 0.942248 O\n0.791914 0.388263 0.277241 O\n0.459653 0.718268 0.609475 O\n0.447708 0.350069 0.468203 O\n0.127520 0.692263 0.804839 O\n0.792894 0.025262 0.137531 O\n0.267081 0.011348 0.646863 O\n0.592506 0.672159 0.309179 O\n0.050660 0.402410 0.540797 O\n0.384665 0.068080 0.206213 O\n0.552375 0.404404 0.016946 O\n0.219582 0.738188 0.350177 O\n0.033735 0.007868 0.395530 O\n0.367371 0.674914 0.061422 O\n0.185453 0.358101 0.219862 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 3.957405363964935,
"density_atomic": 0.08893754914369004,
"volume": 539.7045506892689,
"volume_molar": 6.7712016105486095,
"formula_full": "Li12 Cr1 Ga11 O24",
"formula_reduced": "Li12CrGa11O24",
"formula_anonymous": "AB11C12D24",
"energy": -297.03266201,
"energy_per_atom": -6.188180458541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.54566201,
"band_gap": 1.3461,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9825671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.006000Z",
"spacegroup": 1
}
]
}