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{
"id": "mp-1238611",
"created_at": "2022-09-04T14:39:08.391878Z",
"structure_string": "Hg4 Cl4 O24\n1.0\n-3.715533 3.827256 9.615830\n3.715533 -3.827256 9.615830\n3.715533 3.827256 -9.615830\nHg Cl O\n4 4 24\ndirect\n0.626921 0.678620 0.948301 Hg\n0.373079 0.321380 0.051699 Hg\n0.230319 0.178620 0.051699 Hg\n0.769681 0.821380 0.948301 Hg\n0.098527 0.637580 0.460946 Cl\n0.901473 0.362420 0.539054 Cl\n0.676634 0.137580 0.539054 Cl\n0.323366 0.862420 0.460946 Cl\n0.227043 0.499792 0.412397 O\n0.772957 0.185355 0.272750 O\n0.587395 0.999792 0.272750 O\n0.412605 0.685355 0.412397 O\n0.772957 0.500208 0.587603 O\n0.227043 0.814645 0.727250 O\n0.412605 0.000208 0.727250 O\n0.587395 0.314645 0.587603 O\n0.989777 0.564378 0.425400 O\n0.010223 0.435622 0.574600 O\n0.638978 0.064378 0.574600 O\n0.361022 0.935622 0.425400 O\n0.979019 0.678145 0.300874 O\n0.020981 0.321855 0.699126 O\n0.877270 0.178145 0.699126 O\n0.122730 0.821855 0.300874 O\n0.444075 0.567912 0.876164 O\n0.555925 0.432088 0.123836 O\n0.191748 0.067912 0.123836 O\n0.808252 0.932088 0.876164 O\n0.273495 0.273495 0.500000 O\n0.726505 0.226505 0.000000 O\n0.273495 0.773495 0.000000 O\n0.726505 0.726505 0.500000 O\n",
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},
{
"id": "mp-975019",
"created_at": "2022-09-04T14:39:08.394531Z",
"structure_string": "Rb3 Cd1\n1.0\n6.312502 0.000000 0.000000\n0.000000 6.312502 0.000000\n0.000000 0.000000 6.312502\nRb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n",
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"updated_at": "2021-11-28T01:34:41.218000Z",
"spacegroup": 221
},
{
"id": "mp-5077",
"created_at": "2022-09-04T14:39:08.455294Z",
"structure_string": "Na1 Li2 Sb1\n1.0\n0.000000 3.423871 3.423871\n3.423871 0.000000 3.423871\n3.423871 3.423871 0.000000\nNa Li Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.281384250173962,
"density_atomic": 0.04982850015155203,
"volume": 80.27534418724441,
"volume_molar": 12.085735556325844,
"formula_full": "Na1 Li2 Sb1",
"formula_reduced": "NaLi2Sb",
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"updated_at": "2021-11-28T01:34:33.747000Z",
"spacegroup": 225
},
{
"id": "mp-758732",
"created_at": "2022-09-04T14:39:08.394772Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.438953 0.000000 0.000000\n-2.130121 7.820139 0.000000\n-2.124130 -2.348269 7.915773\nLi Co O\n9 13 28\ndirect\n0.902773 0.270261 0.220346 Li\n0.224278 0.138796 0.346952 Li\n0.306342 0.356379 0.139882 Li\n0.710649 0.644671 0.868306 Li\n0.004161 0.498797 0.002880 Li\n0.778854 0.872203 0.635653 Li\n0.420454 0.784178 0.711948 Li\n0.070771 0.720560 0.795496 Li\n0.143697 0.938662 0.561133 Li\n0.718080 0.139646 0.858589 Co\n0.356082 0.075367 0.936966 Co\n0.070556 0.211259 0.788579 Co\n0.782081 0.347522 0.636827 Co\n0.432492 0.291522 0.721158 Co\n0.144948 0.430032 0.573785 Co\n0.500521 0.499068 0.500365 Co\n0.856177 0.567978 0.426752 Co\n0.571157 0.714070 0.283193 Co\n0.217792 0.648081 0.360573 Co\n0.927859 0.787583 0.207717 Co\n0.645037 0.926212 0.068365 Co\n0.283092 0.858422 0.140551 Co\n0.901117 0.003834 0.200551 O\n0.799432 0.123400 0.663393 O\n0.441608 0.063784 0.740783 O\n0.982953 0.243672 0.973596 O\n0.292623 0.085937 0.126050 O\n0.634675 0.153278 0.052366 O\n0.706409 0.367837 0.835067 O\n0.344376 0.300216 0.913260 O\n0.504124 0.272924 0.525619 O\n0.873817 0.349625 0.446904 O\n0.163644 0.205235 0.595461 O\n0.053165 0.437027 0.764970 O\n0.422917 0.516927 0.698341 O\n0.778022 0.585458 0.625183 O\n0.225498 0.413953 0.374233 O\n0.585569 0.490059 0.307570 O\n0.945837 0.560138 0.238149 O\n0.845969 0.795517 0.407650 O\n0.129963 0.662210 0.557949 O\n0.494322 0.729358 0.481138 O\n0.655097 0.699284 0.088878 O\n0.298367 0.628659 0.167062 O\n0.365642 0.844862 0.943634 O\n0.697595 0.909243 0.863023 O\n0.008236 0.749312 0.024412 O\n0.555119 0.930348 0.254895 O\n0.199304 0.877056 0.337675 O\n0.094939 0.992602 0.787637 O\n",
"nsites": 50,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.603400763362636,
"density_atomic": 0.10858013705321683,
"volume": 460.489380074131,
"volume_molar": 5.546263730583112,
"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
"formula_anonymous": "A9B13C28",
"energy": -324.11738185,
"energy_per_atom": -6.482347637,
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"updated_at": "2021-11-28T01:34:35.747000Z",
"spacegroup": 1
},
{
"id": "mp-770371",
"created_at": "2022-09-04T14:39:08.411520Z",
"structure_string": "Li4 Ti3 Mn2 Fe3 O16\n1.0\n2.953437 5.187335 0.000000\n-2.953437 5.187335 0.000000\n0.000000 0.350066 9.591464\nLi Ti Mn Fe O\n4 3 2 3 16\ndirect\n0.667768 0.667768 0.107426 Li\n0.988185 0.988185 0.011110 Li\n0.997470 0.997470 0.501709 Li\n0.334012 0.334012 0.600305 Li\n0.331670 0.831349 0.786173 Ti\n0.831349 0.331670 0.786173 Ti\n0.176936 0.176936 0.284063 Ti\n0.669314 0.669314 0.513811 Mn\n0.337657 0.337657 0.017097 Mn\n0.827303 0.827303 0.785506 Fe\n0.181044 0.662637 0.289849 Fe\n0.662637 0.181044 0.289849 Fe\n0.341705 0.837291 0.403912 O\n0.521002 0.521002 0.658079 O\n0.655686 0.655686 0.894049 O\n0.999933 0.999933 0.687216 O\n0.009648 0.009648 0.197517 O\n0.837291 0.341705 0.403912 O\n0.515053 0.954533 0.656017 O\n0.954533 0.515053 0.656017 O\n0.153803 0.153803 0.888682 O\n0.833236 0.833236 0.404735 O\n0.045404 0.478177 0.156181 O\n0.478177 0.045404 0.156181 O\n0.326257 0.326257 0.398401 O\n0.166017 0.666835 0.896044 O\n0.489609 0.489609 0.166105 O\n0.666835 0.166017 0.896044 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Ti3 Mn2 Fe3 O16",
"formula_reduced": "Li4Ti3Mn2Fe3O16",
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"energy": -222.45099107,
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"spacegroup": 8
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{
"id": "mp-1095586",
"created_at": "2022-09-04T14:39:08.412457Z",
"structure_string": "Li2 Ga2 H8\n1.0\n3.232627 -3.498538 0.000000\n3.232627 3.498538 0.000000\n0.000000 0.000000 6.134912\nLi Ga H\n2 2 8\ndirect\n0.576637 0.423363 0.750000 Li\n0.423363 0.576637 0.250000 Li\n0.179704 0.820296 0.750000 Ga\n0.820296 0.179704 0.250000 Ga\n0.327148 0.672852 0.546899 H\n0.672852 0.327148 0.453101 H\n0.327148 0.672852 0.953101 H\n0.672852 0.327148 0.046899 H\n0.849494 0.748655 0.750000 H\n0.748655 0.849494 0.250000 H\n0.150506 0.251345 0.250000 H\n0.251345 0.150506 0.750000 H\n",
"nsites": 12,
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"elements": [
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"H"
],
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"density": 1.9312979730079598,
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"volume": 138.76518679329172,
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"formula_full": "Li2 Ga2 H8",
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"spacegroup": 63
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{
"id": "mp-1020724",
"created_at": "2022-09-04T14:39:08.413669Z",
"structure_string": "Na14 Al8 P18 O64\n1.0\n14.223634 0.000000 0.000000\n0.000000 14.223634 0.000000\n0.000000 0.000000 6.237383\nNa Al P O\n14 8 18 64\ndirect\n0.923031 0.259025 0.592268 Na\n0.576969 0.759025 0.907732 Na\n0.076969 0.740975 0.592268 Na\n0.423031 0.240975 0.907732 Na\n0.740975 0.923031 0.407732 Na\n0.240975 0.576969 0.092268 Na\n0.259025 0.076969 0.407732 Na\n0.759025 0.423031 0.092268 Na\n0.000000 0.500000 0.815384 Na\n0.500000 0.000000 0.684616 Na\n0.500000 0.000000 0.184616 Na\n0.000000 0.500000 0.315384 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.820859 0.122122 0.137133 Al\n0.679141 0.622122 0.362867 Al\n0.179141 0.877878 0.137133 Al\n0.320859 0.377878 0.362867 Al\n0.877878 0.820859 0.862867 Al\n0.377878 0.679141 0.637133 Al\n0.122122 0.179141 0.862867 Al\n0.622122 0.320859 0.637133 Al\n0.127722 0.242042 0.350081 P\n0.372278 0.742042 0.149919 P\n0.872278 0.757958 0.350081 P\n0.627722 0.257958 0.149919 P\n0.757958 0.127722 0.649919 P\n0.257958 0.372278 0.850081 P\n0.242042 0.872278 0.649919 P\n0.742042 0.627722 0.850081 P\n0.961791 0.299637 0.100539 P\n0.538209 0.799637 0.399461 P\n0.038209 0.700363 0.100539 P\n0.461791 0.200363 0.399461 P\n0.700363 0.961791 0.899461 P\n0.200363 0.538209 0.600539 P\n0.299637 0.038209 0.899461 P\n0.799637 0.461791 0.600539 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.927066 0.398983 0.060897 O\n0.572934 0.898983 0.439103 O\n0.072934 0.601017 0.060897 O\n0.427066 0.101017 0.439103 O\n0.601017 0.927066 0.939103 O\n0.101017 0.572934 0.560897 O\n0.398983 0.072934 0.939103 O\n0.898983 0.427066 0.560897 O\n0.041937 0.313645 0.288130 O\n0.458063 0.813645 0.211870 O\n0.958063 0.686355 0.288130 O\n0.541937 0.186355 0.211870 O\n0.686355 0.041937 0.711870 O\n0.186355 0.458063 0.788130 O\n0.313645 0.958063 0.711870 O\n0.813645 0.541937 0.788130 O\n0.887505 0.235991 0.204022 O\n0.612495 0.735991 0.295978 O\n0.112495 0.764009 0.204022 O\n0.387505 0.264009 0.295978 O\n0.764009 0.887505 0.795978 O\n0.264009 0.612495 0.704022 O\n0.235991 0.112495 0.795978 O\n0.735991 0.387505 0.704022 O\n0.010903 0.255967 0.906588 O\n0.489097 0.755967 0.593412 O\n0.989097 0.744033 0.906588 O\n0.510903 0.244033 0.593412 O\n0.744033 0.010903 0.093412 O\n0.244033 0.489097 0.406588 O\n0.255967 0.989097 0.093412 O\n0.755967 0.510903 0.406588 O\n0.211476 0.304881 0.379291 O\n0.288524 0.804881 0.120709 O\n0.788524 0.695119 0.379291 O\n0.711476 0.195119 0.120709 O\n0.695119 0.211476 0.620709 O\n0.195119 0.288524 0.879291 O\n0.304881 0.788524 0.620709 O\n0.804881 0.711476 0.879291 O\n0.096468 0.192818 0.557150 O\n0.403532 0.692818 0.942850 O\n0.903532 0.807182 0.557150 O\n0.596468 0.307182 0.942850 O\n0.807182 0.096468 0.442850 O\n0.307182 0.403532 0.057150 O\n0.192818 0.903532 0.442850 O\n0.692818 0.596468 0.057150 O\n0.137300 0.168714 0.171636 O\n0.362700 0.668714 0.328364 O\n0.862700 0.831286 0.171636 O\n0.637300 0.331286 0.328364 O\n0.831286 0.137300 0.828364 O\n0.331286 0.362700 0.671636 O\n0.168714 0.862700 0.828364 O\n0.668714 0.637300 0.671636 O\n0.931648 0.052253 0.152503 O\n0.568352 0.552253 0.347497 O\n0.068352 0.947747 0.152503 O\n0.431648 0.447747 0.347497 O\n0.947747 0.931648 0.847497 O\n0.447747 0.568352 0.652503 O\n0.052253 0.068352 0.847497 O\n0.552253 0.431648 0.652503 O\n",
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{
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