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{
"id": "jvasp-119684",
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{
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"structure_string": "Tb10 Si6\n1.0\n4.241726 -7.346884 0.000000\n4.241726 7.346884 0.000000\n0.000000 -0.000000 6.386855\nTb Si\n10 6\ndirect\n0.243545 0.000000 0.250000 Tb\n0.756455 0.000001 0.750001 Tb\n0.243545 0.243545 0.750001 Tb\n0.000000 0.243545 0.250000 Tb\n0.756456 0.756456 0.250000 Tb\n0.000001 0.756455 0.750001 Tb\n0.333334 0.666667 0.500000 Tb\n0.666667 0.333334 0.000000 Tb\n0.666667 0.333334 0.500000 Tb\n0.333334 0.666667 0.000000 Tb\n0.000000 0.606202 0.250000 Si\n0.606203 0.606203 0.750001 Si\n0.393798 0.000000 0.750001 Si\n0.606202 0.000000 0.250000 Si\n0.393798 0.393798 0.250000 Si\n0.000000 0.393798 0.750001 Si\n",
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{
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"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
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"created_at": "2022-09-04T14:35:40.941063Z",
"updated_at": "2022-09-04T14:35:40.941082Z",
"structure_string": "K2 Na1 Mo1 I6\n1.0\n7.150470 0.000000 4.128326\n2.383490 6.741529 4.128326\n-0.000000 -0.000000 8.256652\nK Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.760600 0.239400 0.239400 I\n0.239400 0.239400 0.760600 I\n0.239400 0.760600 0.760600 I\n0.239400 0.760600 0.239400 I\n0.760600 0.239400 0.760600 I\n0.760600 0.760600 0.239400 I\n",
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{
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"created_at": "2022-09-04T14:38:45.964279Z",
"updated_at": "2022-09-04T14:38:45.964296Z",
"structure_string": "Rb8 Co4 O12\n1.0\n6.550448 -0.004739 -3.227654\n3.437276 7.376772 -1.295790\n-0.010071 0.047148 8.240704\nRb Co O\n8 4 12\ndirect\n0.816965 0.208997 0.531032 Rb\n0.816959 0.709001 0.031040 Rb\n0.505072 0.959003 0.281027 Rb\n0.505072 0.458996 0.781025 Rb\n0.494930 0.531029 0.208998 Rb\n0.494921 0.031036 0.709003 Rb\n0.183043 0.281028 0.959000 Rb\n0.183039 0.781027 0.458993 Rb\n0.927844 0.119995 0.119996 Co\n0.072159 0.369997 0.369997 Co\n0.927838 0.619996 0.619997 Co\n0.072162 0.869996 0.869996 Co\n0.119707 0.625282 0.864724 O\n0.679378 0.119963 0.119968 O\n0.679370 0.619963 0.619968 O\n0.320627 0.369975 0.369969 O\n0.320631 0.869973 0.869970 O\n0.880292 0.114724 0.875281 O\n0.880299 0.614725 0.375285 O\n0.880258 0.864724 0.625282 O\n0.880247 0.364725 0.125282 O\n0.119748 0.875282 0.114725 O\n0.119755 0.375286 0.614727 O\n0.119699 0.125282 0.364726 O\n",
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"created_at": "2022-09-04T14:37:44.903243Z",
"updated_at": "2022-09-04T14:37:44.903266Z",
"structure_string": "Ca6 Sn2 S10\n1.0\n4.020621 -6.963920 0.000000\n4.020621 6.963920 0.000000\n0.000000 -0.000000 7.104119\nCa Sn S\n6 2 10\ndirect\n0.580592 0.580592 0.663236 Ca\n-0.000000 0.419408 0.663236 Ca\n0.419408 -0.000000 0.663236 Ca\n0.419408 0.419408 0.163236 Ca\n-0.000000 0.580592 0.163236 Ca\n0.580592 -0.000000 0.163236 Ca\n0.000000 0.000000 0.413241 Sn\n0.000000 0.000000 0.913241 Sn\n0.238975 -0.000000 0.163224 S\n-0.000000 0.761025 0.663224 S\n0.238975 0.238975 0.663224 S\n0.761025 -0.000000 0.663224 S\n0.666667 0.333333 0.413212 S\n0.333333 0.666667 0.913212 S\n0.333333 0.666667 0.413212 S\n0.761025 0.761025 0.163224 S\n0.666667 0.333333 0.913212 S\n-0.000000 0.238975 0.163224 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3331706714929363,
"density_atomic": 0.045246539728839026,
"volume": 397.82047661265125,
"volume_molar": 13.309616152064855,
"formula_full": "Ca6 Sn2 S10",
"formula_reduced": "Ca3SnS5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.9577836622222224,
"spacegroup": 193
}
]
}