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{
"id": "mp-1236720",
"created_at": "2022-09-04T14:40:52.625259Z",
"structure_string": "Li1 Lu2 Al2 O6\n1.0\n3.330577 -0.000116 0.000198\n-1.665388 2.884310 -0.000245\n-0.001201 0.000485 14.188108\nLi Lu Al O\n1 2 2 6\ndirect\n0.666541 0.333494 0.118575 Li\n0.999473 0.000578 0.941609 Lu\n0.999391 0.000591 0.529145 Lu\n0.332693 0.667248 0.322736 Al\n0.666115 0.333920 0.736183 Al\n0.332816 0.667300 0.024058 O\n0.332697 0.667282 0.454246 O\n0.999382 0.000558 0.318357 O\n0.999420 0.000619 0.737395 O\n0.666123 0.333940 0.867839 O\n0.666064 0.333954 0.605416 O\n",
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{
"id": "mp-1104930",
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"structure_string": "K2 La2 Ti2 O8\n1.0\n3.870388 0.000000 0.000000\n0.000000 3.870388 0.000000\n0.000000 0.000000 13.604850\nK La Ti O\n2 2 2 8\ndirect\n0.750000 0.750000 0.404959 K\n0.250000 0.250000 0.595041 K\n0.750000 0.750000 0.104341 La\n0.250000 0.250000 0.895659 La\n0.250000 0.250000 0.257383 Ti\n0.750000 0.750000 0.742617 Ti\n0.750000 0.250000 0.226136 O\n0.250000 0.750000 0.226136 O\n0.250000 0.750000 0.773864 O\n0.750000 0.250000 0.773864 O\n0.750000 0.750000 0.613419 O\n0.250000 0.250000 0.386581 O\n0.750000 0.750000 0.932832 O\n0.250000 0.250000 0.067168 O\n",
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],
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"volume": 203.79933701026056,
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"formula_full": "K2 La2 Ti2 O8",
"formula_reduced": "KLaTiO4",
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"updated_at": "2021-11-28T01:34:57.809000Z",
"spacegroup": 129
},
{
"id": "mp-1205506",
"created_at": "2022-09-04T14:40:37.263077Z",
"structure_string": "Nd2 Si2 Ru4 C2\n1.0\n1.964137 -5.569874 0.000000\n1.964137 5.569874 0.000000\n0.000000 0.000000 7.238577\nNd Si Ru C\n2 2 4 2\ndirect\n0.549280 0.450720 0.250000 Nd\n0.450720 0.549280 0.750000 Nd\n0.270882 0.729118 0.250000 Si\n0.729118 0.270882 0.750000 Si\n0.835327 0.164673 0.059081 Ru\n0.164673 0.835327 0.940919 Ru\n0.164673 0.835327 0.559081 Ru\n0.835327 0.164673 0.440919 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Ru",
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],
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"density": 8.104080624818536,
"density_atomic": 0.06313928479007556,
"volume": 158.38000118702377,
"volume_molar": 9.537866607172242,
"formula_full": "Nd2 Si2 Ru4 C2",
"formula_reduced": "NdSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -81.49600197000001,
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"updated_at": "2021-11-28T01:34:57.809000Z",
"spacegroup": 63
},
{
"id": "mp-1523331",
"created_at": "2022-09-04T14:40:55.981383Z",
"structure_string": "Sr1 Pr1 Y1 Mn1 O6\n1.0\n-0.000000 -4.070999 -4.070999\n4.070999 0.000000 -4.070999\n4.070999 -4.070999 -0.000000\nSr Pr Y Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 -0.000000 Mn\n0.766703 0.233297 0.233297 O\n0.233297 0.766703 0.766703 O\n0.766703 0.233297 0.766703 O\n0.233297 0.766703 0.233297 O\n0.766703 0.766703 0.233297 O\n0.233297 0.233297 0.766703 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Pr-Sr-Y",
"density": 5.76372536641875,
"density_atomic": 0.07410832837962752,
"volume": 134.93760038377837,
"volume_molar": 8.126132233277435,
"formula_full": "Sr1 Pr1 Y1 Mn1 O6",
"formula_reduced": "SrPrYMnO6",
"formula_anonymous": "ABCDE6",
"energy": -82.11388428999999,
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"updated_at": "2021-11-28T01:34:57.805000Z",
"spacegroup": 216
},
{
"id": "mp-1217641",
"created_at": "2022-09-04T14:40:34.864359Z",
"structure_string": "Th4 Fe1 Sn8\n1.0\n0.000000 0.000000 4.498770\n4.524413 0.000000 0.000000\n0.000000 17.196453 0.000000\nTh Fe Sn\n4 1 8\ndirect\n0.250000 0.000000 0.398329 Th\n0.250000 0.500000 0.894807 Th\n0.750000 0.500000 0.106259 Th\n0.750000 0.000000 0.602250 Th\n0.250000 0.000000 0.193335 Fe\n0.250000 0.500000 0.259582 Sn\n0.250000 0.000000 0.748120 Sn\n0.750000 0.000000 0.260277 Sn\n0.750000 0.500000 0.749472 Sn\n0.250000 0.000000 0.049259 Sn\n0.250000 0.500000 0.561512 Sn\n0.750000 0.500000 0.437581 Sn\n0.750000 0.000000 0.936217 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Fe",
"Sn"
],
"chemical_system": "Fe-Sn-Th",
"density": 9.17356566280451,
"density_atomic": 0.03714055962363379,
"volume": 350.0216510396269,
"volume_molar": 16.21445885852487,
"formula_full": "Th4 Fe1 Sn8",
"formula_reduced": "Th4FeSn8",
"formula_anonymous": "AB4C8",
"energy": -76.23102896,
"energy_per_atom": -5.8639253046153845,
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"updated_at": "2021-11-28T01:34:57.802000Z",
"spacegroup": 25
},
{
"id": "mp-1205334",
"created_at": "2022-09-04T14:40:54.196279Z",
"structure_string": "Mg2 Cu4 Si2 S8\n1.0\n0.000000 0.000000 -6.204016\n0.000000 -6.457781 0.000000\n-7.566734 0.000000 0.000000\nMg Cu Si S\n2 4 2 8\ndirect\n0.997117 0.654560 0.500000 Mg\n0.497117 0.345440 0.000000 Mg\n0.006767 0.177312 0.247621 Cu\n0.006767 0.177312 0.752379 Cu\n0.506767 0.822688 0.252379 Cu\n0.506767 0.822688 0.747621 Cu\n0.498856 0.322132 0.500000 Si\n0.998856 0.677868 0.000000 Si\n0.376820 0.161630 0.270788 S\n0.376820 0.161630 0.729212 S\n0.876820 0.838370 0.229212 S\n0.876820 0.838370 0.770788 S\n0.846230 0.305844 0.500000 S\n0.346230 0.694156 0.000000 S\n0.395523 0.640676 0.500000 S\n0.895523 0.359324 0.000000 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Cu-Mg-S-Si",
"density": 3.371334784326635,
"density_atomic": 0.05277828737289234,
"volume": 303.15496762818077,
"volume_molar": 11.410261794688424,
"formula_full": "Mg2 Cu4 Si2 S8",
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"formula_anonymous": "ABC2D4",
"energy": -78.85342601,
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"updated_at": "2021-11-28T01:34:57.802000Z",
"spacegroup": 31
},
{
"id": "mp-1205729",
"created_at": "2022-09-04T14:40:54.692742Z",
"structure_string": "K3 Sm1 F6\n1.0\n-3.641827 -3.641827 -4.647936\n3.641827 -3.641827 4.647936\n-3.641827 3.641827 4.647936\nK Sm F\n3 1 6\ndirect\n0.500000 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sm\n0.691181 0.000000 0.691181 F\n0.308819 0.000000 0.308819 F\n0.691181 0.691181 0.000000 F\n0.308819 0.308819 0.000000 F\n0.000000 0.242721 0.242721 F\n0.000000 0.757279 0.757279 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.570101553935857,
"density_atomic": 0.04055470498914784,
"volume": 246.58051396689808,
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"formula_full": "K3 Sm1 F6",
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"formula_anonymous": "AB3C6",
"energy": -54.09630229,
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"spacegroup": 139
},
{
"id": "mp-1245135",
"created_at": "2022-09-04T14:40:53.460791Z",
"structure_string": "Ti39 O65\n1.0\n11.469602 -0.044877 0.302907\n-0.039638 10.683087 -0.298029\n0.327287 -0.300628 10.053196\nTi O\n39 65\ndirect\n0.646138 0.600038 0.365405 Ti\n0.464076 0.632096 0.615851 Ti\n0.611389 0.809621 0.923935 Ti\n0.660132 0.132178 0.690198 Ti\n0.951236 0.555078 0.200225 Ti\n0.048979 0.685763 0.851113 Ti\n0.491535 0.324146 0.187839 Ti\n0.671444 0.135207 0.984352 Ti\n0.605322 0.848577 0.579801 Ti\n0.107643 0.245585 0.938453 Ti\n0.841628 0.363948 0.418508 Ti\n0.952479 0.222801 0.587616 Ti\n0.272765 0.775732 0.611677 Ti\n0.845851 0.931214 0.952465 Ti\n0.839188 0.780487 0.392482 Ti\n0.057725 0.448343 0.555194 Ti\n0.493995 0.118745 0.463815 Ti\n0.621923 0.445194 0.894117 Ti\n0.695297 0.599379 0.654057 Ti\n0.092920 0.797741 0.409120 Ti\n0.825230 0.897503 0.676254 Ti\n0.457324 0.799934 0.357555 Ti\n0.149558 0.033480 0.145873 Ti\n0.256621 0.266829 0.416768 Ti\n0.782632 0.064558 0.448876 Ti\n0.773768 0.637163 0.048485 Ti\n0.239814 0.512326 0.068930 Ti\n0.849736 0.367106 0.864753 Ti\n0.126486 0.976715 0.900212 Ti\n0.674609 0.929399 0.216927 Ti\n0.312168 0.564108 0.393109 Ti\n0.450777 0.365317 0.642574 Ti\n0.302869 0.758338 0.916937 Ti\n0.475699 0.616535 0.139506 Ti\n0.260870 0.007882 0.386853 Ti\n0.410070 0.017423 0.017550 Ti\n0.050603 0.970027 0.660136 Ti\n0.886845 0.214810 0.150862 Ti\n0.380298 0.245901 0.935735 Ti\n0.913391 0.047869 0.590071 O\n0.166511 0.638995 0.953528 O\n0.828017 0.930871 0.312340 O\n0.250958 0.901612 0.034693 O\n0.634722 0.068563 0.359271 O\n0.781034 0.232400 0.558996 O\n0.179992 0.823279 0.789884 O\n0.186005 0.926095 0.543887 O\n0.481561 0.616644 0.417419 O\n0.189516 0.674670 0.478746 O\n0.430963 0.816767 0.563697 O\n0.782731 0.054026 0.108771 O\n0.045233 0.186687 0.105547 O\n0.935490 0.636492 0.005273 O\n0.748984 0.820978 0.070395 O\n0.106943 0.516578 0.170975 O\n0.625987 0.246162 0.136418 O\n0.543853 0.491178 0.722082 O\n0.340805 0.703762 0.268759 O\n0.234774 0.359267 0.977535 O\n0.074988 0.115273 0.792446 O\n0.109314 0.264237 0.535879 O\n0.575645 0.987495 0.067390 O\n0.367649 0.476785 0.553207 O\n0.559029 0.245772 0.581118 O\n0.352004 0.476081 0.206937 O\n0.767441 0.797081 0.836664 O\n0.010479 0.951827 0.035636 O\n0.503565 0.119831 0.890350 O\n0.947613 0.364970 0.697754 O\n0.766691 0.504530 0.773428 O\n0.432929 0.279830 0.366058 O\n0.193038 0.435914 0.417525 O\n0.057162 0.582718 0.705767 O\n0.399062 0.191630 0.118452 O\n0.247355 0.110246 0.959347 O\n0.751498 0.032111 0.818911 O\n0.965244 0.832253 0.528362 O\n0.579184 0.502078 0.219061 O\n0.715678 0.492132 0.481005 O\n0.581512 0.731365 0.729631 O\n0.446955 0.857314 0.908073 O\n0.338882 0.675749 0.744441 O\n0.134254 0.916595 0.285447 O\n0.544750 0.019148 0.610418 O\n0.751689 0.461094 0.008994 O\n0.001006 0.367841 0.936874 O\n0.969629 0.872794 0.800888 O\n0.541620 0.774045 0.180812 O\n0.784101 0.641656 0.244269 O\n0.367944 0.624822 0.005929 O\n0.639772 0.803695 0.387315 O\n0.986235 0.708165 0.301976 O\n0.358719 0.289792 0.759458 O\n0.321269 0.136050 0.517313 O\n0.605589 0.632652 0.977401 O\n0.830219 0.223410 0.975811 O\n0.207661 0.152930 0.287998 O\n0.766163 0.740317 0.574896 O\n0.484558 0.386234 0.991182 O\n0.676166 0.280432 0.831767 O\n0.877003 0.387516 0.221719 O\n0.879476 0.186271 0.339454 O\n0.952210 0.495897 0.437170 O\n0.416793 0.975105 0.338807 O\n",
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{
"id": "mp-1443978",
"created_at": "2022-09-04T14:40:55.753775Z",
"structure_string": "Mg1 Mn4 S8\n1.0\n6.457180 -3.380520 0.000000\n6.457180 3.380520 0.000000\n4.687380 0.000000 5.581358\nMg Mn S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.268583 0.756704 0.756704 S\n0.243296 0.243296 0.731417 S\n0.731417 0.243296 0.243296 S\n0.243296 0.731417 0.243296 S\n0.262436 0.262436 0.262436 S\n0.737564 0.737564 0.737564 S\n0.756704 0.268583 0.756704 S\n0.756704 0.756704 0.268583 S\n",
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{
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"structure_string": "Sr4 Ga2 Co4 O14\n1.0\n5.044843 0.001529 -1.157873\n-0.273396 5.093502 -1.193829\n0.216998 0.238100 12.461166\nSr Ga Co O\n4 2 4 14\ndirect\n0.155913 0.158476 0.299416 Sr\n0.857130 0.843587 0.700233 Sr\n0.655611 0.644348 0.299171 Sr\n0.356643 0.359585 0.700509 Sr\n0.201682 0.821117 0.499616 Ga\n0.700806 0.180942 0.498531 Ga\n0.444818 0.939787 0.875777 Co\n0.067115 0.561507 0.121244 Co\n0.947285 0.440914 0.881666 Co\n0.571824 0.064023 0.129619 Co\n0.808269 0.303738 0.131473 O\n0.832447 0.841354 0.498978 O\n0.308909 0.330881 0.134354 O\n0.844454 0.351302 0.644501 O\n0.691200 0.183050 0.857505 O\n0.196516 0.177647 0.863735 O\n0.333172 0.162350 0.499186 O\n0.181561 0.682303 0.865661 O\n0.683084 0.693025 0.873092 O\n0.343670 0.799263 0.646110 O\n0.195929 0.652285 0.351823 O\n0.693368 0.198692 0.348262 O\n0.840862 0.807160 0.141368 O\n0.339378 0.833183 0.140843 O\n",
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"elements": [
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],
"chemical_system": "Co-Ga-O-Sr",
"density": 4.8822157440785015,
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"volume_molar": 8.104673757535403,
"formula_full": "Sr4 Ga2 Co4 O14",
"formula_reduced": "Sr2GaCo2O7",
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"updated_at": "2021-11-28T01:34:57.798000Z",
"spacegroup": 5
},
{
"id": "mp-1190812",
"created_at": "2022-09-04T14:40:29.459019Z",
"structure_string": "As2 H12 N2 O8\n1.0\n-4.021390 -4.021390 3.516737\n-4.021390 4.021390 -3.516737\n4.021390 -4.021390 -3.516737\nAs H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 As\n0.000000 0.000000 0.000000 As\n0.634915 0.255982 0.702520 H\n0.946538 0.494018 0.628933 H\n0.365085 0.067605 0.621067 H\n0.053462 0.682395 0.547480 H\n0.553462 0.297480 0.932395 H\n0.134915 0.452520 0.505982 H\n0.446538 0.378933 0.744018 H\n0.865085 0.371067 0.317605 H\n0.890513 0.015513 0.625000 H\n0.109487 0.734487 0.125000 H\n0.390513 0.375000 0.265513 H\n0.609487 0.875000 0.984487 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.744946 0.036973 0.491249 O\n0.954276 0.713027 0.957973 O\n0.255054 0.746303 0.292027 O\n0.045724 0.003697 0.758751 O\n0.545724 0.508751 0.253697 O\n0.244946 0.241249 0.286973 O\n0.454276 0.707973 0.963027 O\n0.755054 0.042027 0.996303 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "As-H-N-O",
"density": 2.320874564755935,
"density_atomic": 0.10550158211305355,
"volume": 227.48474022201907,
"volume_molar": 5.7081046932043025,
"formula_full": "As2 H12 N2 O8",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -133.48975083,
"energy_per_atom": -5.562072951249999,
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"energy_uncorrected": -127.27175083,
"band_gap": 4.2445,
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"updated_at": "2021-11-28T01:34:57.796000Z",
"spacegroup": 122
},
{
"id": "mp-706292",
"created_at": "2022-09-04T14:40:12.826294Z",
"structure_string": "Na4 Mn8 V12 Pb8 O48\n1.0\n-6.563077 6.563077 6.482966\n6.563077 -6.563077 6.482966\n6.563077 6.563077 -6.482966\nNa Mn V Pb O\n4 8 12 8 48\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.125000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.625000 0.375000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.125000 0.375000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.875000 0.250000 Mn\n0.125000 0.875000 0.750000 Mn\n0.249758 0.125000 0.624758 V\n0.500000 0.500000 0.000000 V\n0.875000 0.499758 0.124758 V\n0.875000 0.999758 0.624758 V\n0.250000 0.750000 0.500000 V\n0.500242 0.625000 0.375242 V\n0.749758 0.125000 0.124758 V\n0.375000 0.250242 0.375242 V\n0.000000 0.000000 0.000000 V\n0.375000 0.750242 0.875242 V\n0.750000 0.250000 0.500000 V\n0.000242 0.625000 0.875242 V\n0.875000 0.747280 0.372280 Pb\n0.252720 0.625000 0.127720 Pb\n0.875000 0.247280 0.872280 Pb\n0.497280 0.125000 0.872280 Pb\n0.375000 0.502720 0.627720 Pb\n0.752720 0.625000 0.627720 Pb\n0.997280 0.125000 0.372280 Pb\n0.375000 0.002720 0.127720 Pb\n0.828434 0.963435 0.446956 O\n0.714390 0.262013 0.642277 O\n0.427002 0.172641 0.660834 O\n0.118522 0.983520 0.446956 O\n0.630264 0.677886 0.142277 O\n0.922641 0.677002 0.160834 O\n0.237987 0.785610 0.357723 O\n0.119736 0.762013 0.547623 O\n0.733832 0.988193 0.660834 O\n0.427886 0.880264 0.642277 O\n0.512013 0.369736 0.047623 O\n0.036565 0.483520 0.864999 O\n0.511807 0.766168 0.339166 O\n0.733520 0.368522 0.946956 O\n0.827359 0.488193 0.254361 O\n0.016480 0.463435 0.135001 O\n0.238193 0.077359 0.754361 O\n0.322114 0.464390 0.952377 O\n0.214390 0.572114 0.452377 O\n0.921566 0.868522 0.635001 O\n0.536565 0.671566 0.553044 O\n0.322998 0.483832 0.245639 O\n0.233832 0.572998 0.745639 O\n0.631478 0.578434 0.364999 O\n0.618522 0.171566 0.135001 O\n0.016168 0.177002 0.754361 O\n0.927002 0.266168 0.254361 O\n0.713435 0.078434 0.946956 O\n0.328434 0.881478 0.864999 O\n0.035610 0.177886 0.047623 O\n0.927886 0.285610 0.547623 O\n0.011807 0.672641 0.745639 O\n0.233520 0.286565 0.364999 O\n0.422641 0.261807 0.245639 O\n0.516480 0.381478 0.553044 O\n0.738193 0.983832 0.160834 O\n0.213435 0.266480 0.635001 O\n0.737987 0.380264 0.452377 O\n0.822114 0.869736 0.857723 O\n0.516168 0.761807 0.839166 O\n0.130264 0.987987 0.952377 O\n0.012013 0.964390 0.142277 O\n0.327359 0.072998 0.339166 O\n0.619736 0.072114 0.357723 O\n0.131478 0.766480 0.053044 O\n0.822998 0.577359 0.839166 O\n0.535610 0.487987 0.857723 O\n0.421566 0.786565 0.053044 O\n",
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"elements": [
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],
"chemical_system": "Mn-Na-O-Pb-V",
"density": 5.304759451347772,
"density_atomic": 0.07162114381977601,
"volume": 1116.9885837247746,
"volume_molar": 8.408328098129548,
"formula_full": "Na4 Mn8 V12 Pb8 O48",
"formula_reduced": "NaMn2V3(PbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -632.9050770800001,
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"updated_at": "2021-11-28T01:34:57.796000Z",
"spacegroup": 142
}
]
}