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"structure_string": "La6 P17 Pd6\n1.0\n8.576026 0.000000 -3.032083\n-4.288012 7.427056 -3.032083\n0.000000 0.000000 9.096249\nLa P Pd\n6 17 6\ndirect\n0.000000 0.286248 0.286248 La\n0.713753 -0.000000 0.713753 La\n0.286248 -0.000000 0.286248 La\n0.286248 0.286248 0.000000 La\n0.713753 0.713753 0.000001 La\n0.000000 0.713753 0.713753 La\n0.000000 0.566037 0.000000 P\n0.566037 -0.000000 0.000000 P\n0.433963 0.433963 0.433963 P\n0.218711 0.218711 0.579197 P\n0.639515 0.420803 0.639515 P\n0.420804 0.639515 0.639515 P\n0.000000 0.360486 0.781289 P\n0.360486 -0.000000 0.781289 P\n0.781289 -0.000000 0.360486 P\n0.218712 0.579197 0.218712 P\n0.781289 0.360486 0.000001 P\n0.000000 0.781289 0.360486 P\n0.000000 0.000000 0.566037 P\n0.360486 0.781289 0.000001 P\n0.639515 0.639515 0.420804 P\n0.579197 0.218711 0.218712 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750000 0.250000 0.500001 Pd\n0.250000 0.500000 0.750001 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750001 Pd\n",
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"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.390520 0.000000 0.000000\n-0.000000 7.214070 0.000000\n0.000000 0.000000 9.728592\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.207424 0.750000 Cu\n0.250000 0.792576 0.250000 Cu\n0.750000 0.745169 0.750000 Bi\n0.250000 0.254831 0.250000 Bi\n0.250000 0.601184 0.941925 Se\n0.750000 0.398816 0.058075 Se\n0.750000 0.398816 0.441925 Se\n0.250000 0.601184 0.558075 Se\n0.750000 0.844259 0.250000 Cl\n0.250000 0.155741 0.750000 Cl\n0.038948 0.750124 0.583913 O\n0.250000 0.583611 0.118048 O\n0.750000 0.416389 0.881952 O\n0.961052 0.249876 0.083913 O\n0.461052 0.750124 0.916087 O\n0.538948 0.249876 0.416087 O\n0.038948 0.750124 0.916087 O\n0.750000 0.009501 0.886965 O\n0.461052 0.750124 0.583913 O\n0.961052 0.249876 0.416087 O\n0.250000 0.990499 0.386965 O\n0.750000 0.009501 0.613034 O\n0.250000 0.990499 0.113034 O\n0.750000 0.416389 0.618048 O\n0.538948 0.249876 0.083913 O\n0.250000 0.583611 0.381952 O\n",
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{
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"structure_string": "K2 Zr4 P6 O24\n1.0\n7.805342 -0.011512 5.427675\n2.830553 7.274027 5.427675\n-0.016860 -0.011512 9.506983\nK Zr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500001 0.499999 K\n0.148845 0.148846 0.148845 Zr\n0.351154 0.351155 0.351154 Zr\n0.851153 0.851155 0.851153 Zr\n0.648845 0.648846 0.648845 Zr\n0.750000 0.036931 0.463069 P\n0.036930 0.463070 0.749999 P\n0.463069 0.750001 0.036930 P\n0.249999 0.963070 0.536930 P\n0.963069 0.536931 0.249999 P\n0.536930 0.250001 0.963069 P\n0.367043 0.239789 0.989099 O\n0.739788 0.867045 0.489099 O\n0.760211 0.010901 0.632955 O\n0.010900 0.632957 0.760211 O\n0.632955 0.760212 0.010900 O\n0.132956 0.510901 0.260211 O\n0.510900 0.260212 0.132956 O\n0.260211 0.132956 0.510900 O\n0.239788 0.989100 0.367043 O\n0.989099 0.367044 0.239788 O\n0.069186 0.294078 0.922545 O\n0.930812 0.705923 0.077454 O\n0.922545 0.069187 0.294077 O\n0.577454 0.205923 0.430813 O\n0.205922 0.430814 0.577454 O\n0.430813 0.577455 0.205922 O\n0.489099 0.739790 0.867043 O\n0.705922 0.077455 0.930812 O\n0.077454 0.930814 0.705922 O\n0.422545 0.794078 0.569186 O\n0.794077 0.569187 0.422544 O\n0.569186 0.422546 0.794077 O\n0.294077 0.922546 0.069186 O\n0.867043 0.489100 0.739788 O\n",
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{
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"structure_string": "Ba1 Mn4 O8\n1.0\n3.015071 0.000050 0.679637\n1.503784 6.843251 0.356964\n0.002117 -0.015593 7.016532\nBa Mn O\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ba\n0.651087 0.184540 0.513337 Mn\n0.348913 0.815458 0.486662 Mn\n0.164326 0.486746 0.184523 Mn\n0.835679 0.513252 0.815473 Mn\n0.457395 0.375408 0.709887 O\n0.542603 0.624592 0.290111 O\n0.832986 0.709650 0.624356 O\n0.167014 0.290351 0.375644 O\n0.849936 0.955361 0.344755 O\n0.194755 0.655249 0.955191 O\n0.150061 0.044640 0.655242 O\n0.805243 0.344753 0.044809 O\n",
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"structure_string": "Mg2 Cu4 O8\n1.0\n5.417683 0.003648 0.002254\n-0.003630 5.417613 -0.004903\n-2.708999 -2.706343 4.710099\nMg Cu O\n2 4 8\ndirect\n0.124965 0.374977 0.249947 Mg\n0.874985 0.624971 0.749954 Mg\n0.499997 0.000004 0.500008 Cu\n0.000006 0.000007 0.500013 Cu\n0.500011 0.000004 0.000010 Cu\n0.500001 0.500008 0.000011 Cu\n0.277486 0.986036 0.154026 O\n0.513958 0.623464 0.345986 O\n0.832018 0.222537 0.346000 O\n0.123463 0.332018 0.845992 O\n0.167994 0.777476 0.654017 O\n0.486043 0.376542 0.654032 O\n0.876535 0.667989 0.154016 O\n0.722534 0.013968 0.845990 O\n",
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],
"chemical_system": "K-Mn-P-S",
"density": 2.4091373191104775,
"density_atomic": 0.04118742385327977,
"volume": 534.1436278794633,
"volume_molar": 14.621309605214494,
"formula_full": "K4 Mn2 P4 S12",
"formula_reduced": "K2Mn(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0985894764890283,
"spacegroup": 14
},
{
"id": "jvasp-99090",
"created_at": "2022-09-04T14:36:15.831400Z",
"updated_at": "2022-09-04T14:36:15.831431Z",
"structure_string": "K1 Cl1 O4\n1.0\n4.554141 0.000000 2.629335\n1.518047 4.293744 2.629335\n0.000000 -0.000000 5.258669\nK Cl O\n1 1 4\ndirect\n0.500002 0.499993 0.500001 K\n-0.000000 0.000001 -0.000000 Cl\n0.660335 0.113222 0.113222 O\n0.113222 0.113222 0.660335 O\n0.113222 0.113222 0.113222 O\n0.113221 0.660340 0.113220 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Cl",
"O"
],
"chemical_system": "Cl-K-O",
"density": 2.2373489466424337,
"density_atomic": 0.05834891633455623,
"volume": 102.82967322987957,
"volume_molar": 10.320912774918977,
"formula_full": "K1 Cl1 O4",
"formula_reduced": "KClO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6359464797222223,
"spacegroup": 216
}
]
}