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{
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"updated_at": "2022-09-04T14:38:04.746352Z",
"structure_string": "Co8 O4 F12\n1.0\n0.000000 -0.000000 -5.957952\n4.771730 4.771730 0.000000\n4.464777 -4.464777 2.978976\nCo O F\n8 4 12\ndirect\n0.014492 -0.000000 -0.000000 Co\n0.485508 -0.000000 -0.000000 Co\n0.487003 0.000000 0.474006 Co\n0.750000 0.500000 -0.000000 Co\n0.250000 0.500000 -0.000000 Co\n0.012997 0.000000 0.525995 Co\n0.250000 0.500000 0.500000 Co\n0.750000 0.500000 0.500000 Co\n0.905673 0.500000 0.311347 O\n0.594327 0.500000 0.688653 O\n0.344014 0.000000 0.188031 O\n0.155986 0.000000 0.811971 O\n0.250000 0.798358 0.500000 F\n0.849041 0.000000 0.198082 F\n0.002927 0.287755 -0.000000 F\n0.497073 0.287755 -0.000000 F\n0.250000 0.201642 0.500000 F\n0.750000 0.201642 0.500000 F\n0.002927 0.712245 -0.000000 F\n0.497073 0.712245 -0.000000 F\n0.398553 0.500000 0.297107 F\n0.650958 0.000000 0.801919 F\n0.101446 0.500000 0.702893 F\n0.750000 0.798358 0.500000 F\n",
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{
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"structure_string": "Co1 Sn3 P4 O16\n1.0\n4.984988 0.047410 -0.000236\n-0.022200 10.009237 -0.000167\n0.000526 0.000098 6.050121\nCo Sn P O\n1 3 4 16\ndirect\n0.105540 0.723050 0.750011 Co\n0.405871 0.217066 0.749982 Sn\n0.599363 0.783235 0.250001 Sn\n0.903348 0.288306 0.249942 Sn\n0.168031 0.599685 0.250023 P\n0.383589 0.072027 0.250000 P\n0.631402 0.911938 0.749999 P\n0.815142 0.417308 0.749980 P\n0.638984 0.355850 0.555808 O\n0.859624 0.625391 0.249996 O\n0.685471 0.079608 0.250016 O\n0.782298 0.843679 0.951910 O\n0.782291 0.843678 0.548080 O\n0.691119 0.065464 0.749997 O\n0.297094 0.923899 0.250009 O\n0.094770 0.349114 0.750049 O\n0.248918 0.144911 0.045561 O\n0.332275 0.888997 0.750015 O\n0.638878 0.355884 0.944130 O\n0.308390 0.673444 0.451192 O\n0.308414 0.673422 0.048833 O\n0.226061 0.452546 0.250069 O\n0.248879 0.144928 0.454421 O\n0.844261 0.566573 0.749963 O\n",
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{
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"updated_at": "2022-09-04T14:38:26.080401Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.838239 0.000000 0.000000\n0.000000 5.609945 1.219133\n0.000000 0.044859 12.429400\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145526 0.682490 Li\n0.500000 0.991827 0.508945 Li\n0.000000 0.832946 0.334729 Li\n0.500000 0.669735 0.162723 Li\n0.000000 0.517658 0.979566 Li\n0.500000 0.345680 0.827649 Li\n0.500000 0.825074 0.829654 Li\n0.000000 0.001108 0.993114 Mn\n0.000000 0.332768 0.334805 Mn\n0.500000 0.499477 0.500692 Co\n0.500000 0.166439 0.167734 Co\n0.000000 0.668661 0.669900 Co\n0.000000 0.943601 0.162579 O\n0.000000 0.721210 0.505829 O\n0.500000 0.564238 0.337164 O\n0.000000 0.393014 0.176037 O\n0.500000 0.228679 0.010458 O\n0.000000 0.082805 0.847585 O\n0.500000 0.892518 0.665821 O\n0.000000 0.587193 0.821434 O\n0.500000 0.442518 0.656436 O\n0.000000 0.270999 0.492357 O\n0.500000 0.101862 0.329845 O\n0.500000 0.774477 0.002449 O\n",
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"structure_string": "Mn8 Cr4 As12\n1.0\n3.453185 -0.000000 0.000000\n0.000000 5.575679 0.009207\n0.000000 -0.007390 18.312552\nMn Cr As\n8 4 12\ndirect\n0.500001 0.002497 0.397315 Mn\n0.500001 0.001756 0.065609 Mn\n-0.000000 0.496547 0.899774 Mn\n-0.000000 0.498863 0.564860 Mn\n-0.000000 0.497596 0.231669 Mn\n-0.000000 0.996555 0.936085 Mn\n-0.000000 0.997932 0.599473 Mn\n-0.000000 0.997183 0.268358 Mn\n0.500001 0.502836 0.101886 Cr\n0.500001 0.003319 0.732507 Cr\n0.500001 0.502779 0.767451 Cr\n0.500001 0.503391 0.433960 Cr\n-0.000000 0.801194 0.472609 As\n0.500001 0.700405 0.973622 As\n0.500001 0.704136 0.638669 As\n0.500001 0.701178 0.305586 As\n0.500001 0.202859 0.861207 As\n0.500001 0.202595 0.526793 As\n0.500001 0.201937 0.194577 As\n-0.000000 0.296207 0.692573 As\n-0.000000 0.296802 0.360123 As\n-0.000000 0.295985 0.028112 As\n-0.000000 0.795245 0.806901 As\n-0.000000 0.800204 0.140280 As\n",
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},
{
"id": "jvasp-55214",
"created_at": "2022-09-04T14:38:18.202156Z",
"updated_at": "2022-09-04T14:38:18.202179Z",
"structure_string": "Sm8 I16\n1.0\n7.323935 -0.000000 0.000000\n0.000000 8.246333 0.000000\n0.000000 0.000000 13.984730\nSm I\n8 16\ndirect\n0.672595 0.550084 0.094830 Sm\n0.172595 0.949915 0.094830 Sm\n0.672595 0.050084 0.405170 Sm\n0.827404 0.550084 0.594830 Sm\n0.827404 0.050084 0.905170 Sm\n0.327405 0.449916 0.905170 Sm\n0.327405 0.949915 0.594830 Sm\n0.172595 0.449916 0.405170 Sm\n0.482700 0.795115 0.952696 I\n0.295392 0.114901 0.296405 I\n0.517300 0.704884 0.452696 I\n0.704608 0.385099 0.796405 I\n0.517300 0.204884 0.047304 I\n0.204608 0.114901 0.796405 I\n0.017300 0.795115 0.452696 I\n0.795391 0.885099 0.203595 I\n0.982699 0.704884 0.952696 I\n0.295392 0.614901 0.203595 I\n0.017300 0.295116 0.047304 I\n0.795391 0.385099 0.296405 I\n0.704608 0.885099 0.703595 I\n0.204608 0.614901 0.703595 I\n0.982699 0.204884 0.547304 I\n0.482700 0.295116 0.547304 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sm",
"I"
],
"chemical_system": "I-Sm",
"density": 6.356859083202801,
"density_atomic": 0.02841527125050324,
"volume": 844.616255407907,
"volume_molar": 21.193324909377196,
"formula_full": "Sm8 I16",
"formula_reduced": "SmI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.039139875,
"spacegroup": 61
}
]
}