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{
"id": "mp-1215284",
"created_at": "2022-09-04T14:40:57.394220Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.607522 3.626252 5.091313\n3.607522 -3.626252 5.091313\n3.607522 3.626252 -5.091313\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.627699 0.377699 0.250000 Cu\n0.372301 0.622301 0.750000 Cu\n0.239752 0.239438 0.000314 S\n0.739124 0.239438 0.499686 S\n0.747850 0.227014 0.979164 S\n0.747850 0.768686 0.520836 S\n0.760248 0.760562 0.999686 S\n0.260876 0.760562 0.500314 S\n0.252150 0.772986 0.020836 S\n0.252150 0.231314 0.479164 S\n",
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{
"id": "mp-110",
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"spacegroup": 229
},
{
"id": "mp-1208791",
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"structure_string": "Tb4 V8 O8\n1.0\n-4.177511 4.177511 -4.949757\n4.177511 -4.177511 -4.949757\n-4.177511 -4.177511 4.949757\nTb V O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.125000 0.750000 Tb\n0.510169 0.303446 0.793277 V\n0.510169 0.716892 0.206723 V\n0.466892 0.760169 0.706723 V\n0.239831 0.533108 0.293277 V\n0.239831 0.946554 0.706723 V\n0.053446 0.760169 0.293277 V\n0.283108 0.489831 0.793277 V\n0.696554 0.489831 0.206723 V\n0.651717 0.309017 0.657300 O\n0.651717 0.994417 0.342700 O\n0.744417 0.901717 0.842700 O\n0.098283 0.255583 0.157300 O\n0.098283 0.940983 0.842700 O\n0.059017 0.901717 0.157300 O\n0.005583 0.348283 0.657300 O\n0.690983 0.348283 0.342700 O\n",
"nsites": 20,
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"elements": [
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"density": 5.628746529201897,
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"volume": 345.524680517989,
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"formula_full": "Tb4 V8 O8",
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{
"id": "mp-695996",
"created_at": "2022-09-04T14:40:57.187488Z",
"structure_string": "Ba2 H16 C12 N12 O16\n1.0\n7.443614 0.000000 0.000000\n2.105887 8.839929 0.000000\n1.271784 0.566022 9.418611\nBa H C N O\n2 16 12 12 16\ndirect\n0.877387 0.268341 0.000797 Ba\n0.122613 0.731659 0.999203 Ba\n0.432078 0.842023 0.363641 H\n0.567922 0.157977 0.636359 H\n0.049995 0.201096 0.537584 H\n0.950005 0.798904 0.462416 H\n0.555942 0.227815 0.374087 H\n0.444058 0.772185 0.625913 H\n0.159600 0.576453 0.550801 H\n0.840400 0.423547 0.449199 H\n0.222105 0.037490 0.779200 H\n0.777895 0.962510 0.220800 H\n0.284953 0.021295 0.934756 H\n0.715047 0.978705 0.065244 H\n0.746760 0.598995 0.188215 H\n0.253240 0.401005 0.811785 H\n0.688501 0.644199 0.037220 H\n0.311499 0.355801 0.962780 H\n0.061350 0.192355 0.314357 C\n0.938650 0.807645 0.685643 C\n0.277075 0.986579 0.215786 C\n0.722925 0.013421 0.784214 C\n0.249969 0.013912 0.470316 C\n0.750031 0.986088 0.529684 C\n0.188973 0.579706 0.326477 C\n0.811027 0.420294 0.673523 C\n0.419497 0.384945 0.225480 C\n0.580503 0.615055 0.774520 C\n0.361674 0.391200 0.483670 C\n0.638326 0.608800 0.516330 C\n0.144425 0.115144 0.200401 N\n0.855575 0.884856 0.799599 N\n0.330355 0.940440 0.351150 N\n0.669645 0.059560 0.648850 N\n0.114728 0.141587 0.448517 N\n0.885272 0.858413 0.551483 N\n0.284844 0.511516 0.211015 N\n0.715156 0.488484 0.788985 N\n0.456721 0.327669 0.362612 N\n0.543279 0.672331 0.637388 N\n0.226216 0.518616 0.461539 N\n0.773784 0.481384 0.538461 N\n0.934112 0.310519 0.302665 O\n0.065888 0.689481 0.697335 O\n0.354099 0.906138 0.114760 O\n0.645901 0.093862 0.885240 O\n0.294993 0.967818 0.591157 O\n0.705007 0.032182 0.408843 O\n0.064045 0.699232 0.314136 O\n0.935955 0.300768 0.685864 O\n0.512009 0.315354 0.121978 O\n0.487991 0.684646 0.878022 O\n0.394686 0.338378 0.605446 O\n0.605314 0.661622 0.394554 O\n0.176673 0.040918 0.881009 O\n0.823327 0.959082 0.118991 O\n0.794178 0.590210 0.087234 O\n0.205822 0.409790 0.912766 O\n",
"nsites": 58,
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"elements": [
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"O"
],
"chemical_system": "Ba-C-H-N-O",
"density": 2.3015095938146524,
"density_atomic": 0.09358548863422693,
"volume": 619.7542038455277,
"volume_molar": 6.43490871061983,
"formula_full": "Ba2 H16 C12 N12 O16",
"formula_reduced": "BaH8C6(N3O4)2",
"formula_anonymous": "AB6C6D8E8",
"energy": -415.22244646,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:00.085000Z",
"spacegroup": 2
},
{
"id": "mp-1222475",
"created_at": "2022-09-04T14:40:57.190826Z",
"structure_string": "Li7 Mn2 N3\n1.0\n0.000000 0.000000 -3.833687\n-5.619112 3.244196 0.000000\n-0.001650 6.485533 0.000000\nLi Mn N\n7 2 3\ndirect\n0.000000 0.327465 0.000056 Li\n0.000000 0.672844 0.327190 Li\n0.000000 0.000037 0.672854 Li\n0.000000 0.327110 0.672854 Li\n0.000000 0.672477 0.000056 Li\n0.000000 0.999967 0.327190 Li\n0.500000 0.999985 0.000031 Li\n0.500000 0.333401 0.333197 Mn\n0.500000 0.666640 0.666721 Mn\n0.000000 0.999988 0.000024 N\n0.000000 0.333208 0.333582 N\n0.000000 0.666778 0.666446 N\n",
"nsites": 12,
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"elements": [
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"Mn",
"N"
],
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"density": 2.38320193794373,
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"volume": 139.6902897279579,
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"formula_full": "Li7 Mn2 N3",
"formula_reduced": "Li7Mn2N3",
"formula_anonymous": "A2B3C7",
"energy": -61.17255105999999,
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"spacegroup": 191
},
{
"id": "mp-1232090",
"created_at": "2022-09-04T14:40:57.194132Z",
"structure_string": "Sm16 Mg8 S32\n1.0\n7.727781 0.000000 0.000000\n0.000000 12.919936 0.000000\n0.000000 0.000000 12.949514\nSm Mg S\n16 8 32\ndirect\n0.884815 0.109440 0.684668 Sm\n0.115185 0.890560 0.184668 Sm\n0.884815 0.390560 0.184668 Sm\n0.115185 0.609440 0.684668 Sm\n0.383208 0.127075 0.326114 Sm\n0.616792 0.872925 0.826114 Sm\n0.383208 0.372925 0.826114 Sm\n0.616792 0.627075 0.326114 Sm\n0.630133 0.134243 0.993591 Sm\n0.369867 0.865757 0.493591 Sm\n0.630133 0.365757 0.493591 Sm\n0.369867 0.634243 0.993591 Sm\n0.130018 0.134919 0.992661 Sm\n0.869982 0.865081 0.492661 Sm\n0.130018 0.365081 0.492661 Sm\n0.869982 0.634919 0.992661 Sm\n0.384369 0.111080 0.692452 Mg\n0.615631 0.888920 0.192452 Mg\n0.384369 0.388920 0.192452 Mg\n0.615631 0.611080 0.692452 Mg\n0.879653 0.125802 0.320573 Mg\n0.120347 0.874198 0.820573 Mg\n0.879653 0.374198 0.820573 Mg\n0.120347 0.625802 0.320573 Mg\n0.879984 0.011925 0.878739 S\n0.120016 0.988075 0.378739 S\n0.879984 0.488075 0.378739 S\n0.120016 0.511925 0.878739 S\n0.380198 0.030059 0.129433 S\n0.619802 0.969941 0.629433 S\n0.380198 0.469941 0.629433 S\n0.619802 0.530059 0.129433 S\n0.372381 0.023755 0.868199 S\n0.627619 0.976245 0.368199 S\n0.372381 0.476245 0.368199 S\n0.627619 0.523755 0.868199 S\n0.873611 0.044779 0.138714 S\n0.126389 0.955221 0.638714 S\n0.873611 0.455221 0.638714 S\n0.126389 0.544779 0.138714 S\n0.880445 0.210828 0.497913 S\n0.119555 0.789172 0.997913 S\n0.880445 0.289172 0.997913 S\n0.119555 0.710828 0.497913 S\n0.380939 0.211351 0.522333 S\n0.619061 0.788649 0.022333 S\n0.380939 0.288649 0.022333 S\n0.619061 0.711351 0.522333 S\n0.130661 0.232932 0.774775 S\n0.869339 0.767068 0.274775 S\n0.130661 0.267068 0.274775 S\n0.869339 0.732932 0.774775 S\n0.633136 0.231466 0.776834 S\n0.366864 0.768534 0.276834 S\n0.633136 0.268534 0.276834 S\n0.366864 0.731466 0.776834 S\n",
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"volume": 1292.9110220252394,
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"formula_full": "Sm16 Mg8 S32",
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{
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"created_at": "2022-09-04T14:40:57.195665Z",
"structure_string": "Co1 Pt1\n1.0\n4.365754 -1.355758 0.000000\n4.365754 1.355758 0.000000\n3.944731 0.000000 2.310190\nCo Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pt\n",
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},
{
"id": "mp-1308066",
"created_at": "2022-09-04T14:40:57.203859Z",
"structure_string": "Li8 V6 O16\n1.0\n1.560704 -5.641050 0.006186\n1.545983 0.437207 -10.003555\n5.414279 -1.545920 2.494479\nLi V O\n8 6 16\ndirect\n0.495777 0.498183 0.997630 Li\n0.006070 0.998112 0.998205 Li\n0.254571 0.251159 0.501403 Li\n0.744786 0.751226 0.501450 Li\n0.469062 0.179935 0.074627 Li\n0.958086 0.680659 0.074208 Li\n0.528671 0.821096 0.927781 Li\n0.041552 0.321432 0.928780 Li\n0.491230 0.499359 0.507779 V\n0.744994 0.248108 0.500276 V\n0.499132 0.998491 0.508078 V\n0.006949 0.000808 0.493753 V\n0.256374 0.749053 0.499609 V\n0.998074 0.501274 0.494169 V\n0.137997 0.618484 0.709108 O\n0.652049 0.117726 0.709418 O\n0.846885 0.381959 0.295716 O\n0.358526 0.882024 0.292809 O\n0.888492 0.371970 0.695321 O\n0.380326 0.871793 0.716091 O\n0.631872 0.610107 0.705043 O\n0.162641 0.109698 0.705806 O\n0.405419 0.371649 0.712754 O\n0.916883 0.872085 0.694968 O\n0.103442 0.620897 0.293094 O\n0.629912 0.134135 0.290999 O\n0.363425 0.391597 0.293349 O\n0.842833 0.891283 0.293693 O\n0.579729 0.634964 0.290526 O\n0.104240 0.120735 0.293558 O\n",
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"formula_full": "Li8 V6 O16",
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{
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{
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{
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}