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{
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{
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"structure_string": "Cr4 P4 O16\n1.0\n4.699090 0.000000 0.000000\n-0.000000 5.628219 0.000000\n0.000000 0.000000 9.772233\nCr P O\n4 4 16\ndirect\n0.444743 0.750000 0.768977 Cr\n0.944743 0.250000 0.731022 Cr\n0.055257 0.750000 0.268977 Cr\n0.555257 0.250000 0.231022 Cr\n0.617523 0.750000 0.086202 P\n0.117523 0.250000 0.413798 P\n0.882477 0.750000 0.586202 P\n0.382477 0.250000 0.913798 P\n0.201408 0.750000 0.610828 O\n0.681756 0.750000 0.934151 O\n0.818244 0.750000 0.434151 O\n0.798592 0.250000 0.389171 O\n0.727850 0.537491 0.663950 O\n0.272150 0.462509 0.336050 O\n0.772150 0.537491 0.163950 O\n0.227850 0.462509 0.836050 O\n0.298592 0.750000 0.110828 O\n0.318244 0.250000 0.065849 O\n0.727850 0.962509 0.663950 O\n0.227850 0.037491 0.836050 O\n0.701409 0.250000 0.889171 O\n0.181756 0.250000 0.565849 O\n0.772150 0.962509 0.163950 O\n0.272150 0.037491 0.336050 O\n",
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"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
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"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
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"volume_molar": 7.0021353771652155,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.950644311781609,
"spacegroup": 11
},
{
"id": "jvasp-41050",
"created_at": "2022-09-04T14:38:29.012661Z",
"updated_at": "2022-09-04T14:38:29.012682Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n0.000000 -2.955824 -5.225510\n0.000000 -2.955824 5.225510\n-10.052457 2.955824 0.000000\nNa Np H O\n6 2 4 12\ndirect\n0.131410 0.868589 0.000000 Na\n0.904956 0.318315 0.176046 Na\n0.978908 0.892268 0.323953 Na\n0.381410 0.618587 0.500000 Na\n0.107731 0.021091 0.676045 Na\n0.681686 0.095044 0.823955 Na\n0.470762 0.529238 0.000000 Np\n0.720762 0.279236 0.500000 Np\n0.573206 0.482190 0.711085 H\n0.112120 0.521106 0.788915 H\n0.478895 0.887880 0.211086 H\n0.517810 0.426795 0.288916 H\n0.671813 0.733674 0.883806 O\n0.814933 0.615286 0.112660 O\n0.266326 0.328188 0.116194 O\n0.518674 0.892711 0.122569 O\n0.646108 0.520143 0.377431 O\n0.400134 0.961993 0.383806 O\n0.952275 0.252625 0.387340 O\n0.747375 0.047726 0.612660 O\n0.038007 0.599866 0.616195 O\n0.479858 0.353892 0.622569 O\n0.107290 0.481325 0.877431 O\n0.384715 0.185067 0.887340 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Np",
"H",
"O"
],
"chemical_system": "H-Na-Np-O",
"density": 4.320471960749271,
"density_atomic": 0.07728616676429786,
"volume": 310.53422630201834,
"volume_molar": 7.792003423285203,
"formula_full": "Na6 Np2 H4 O12",
"formula_reduced": "Na3Np(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.324870666666667,
"spacegroup": 43
}
]
}