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{
"id": "jvasp-37346",
"created_at": "2022-09-04T14:38:05.505813Z",
"updated_at": "2022-09-04T14:38:05.505829Z",
"structure_string": "Ti6 O4\n1.0\n5.174365 -0.041520 0.497284\n-2.562928 4.468456 0.281685\n0.481623 -2.204899 4.639924\nTi O\n6 4\ndirect\n0.312117 0.406085 0.250010 Ti\n0.000014 0.750001 0.249992 Ti\n0.687842 0.093924 0.250024 Ti\n0.312157 -0.093925 0.749974 Ti\n-0.000014 0.249999 0.750008 Ti\n0.687881 0.593915 0.749989 Ti\n0.337850 0.668913 -0.000024 O\n0.662190 0.831068 0.500003 O\n0.337809 0.168932 0.499996 O\n0.662149 0.331088 0.000024 O\n",
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{
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"structure_string": "Pr2 Zn1 Hg1\n1.0\n0.000000 3.783938 3.783938\n3.783938 0.000000 3.783938\n3.783938 3.783938 -0.000000\nPr Zn Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Zn\n0.250001 0.250001 0.250001 Hg\n",
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{
"id": "jvasp-47433",
"created_at": "2022-09-04T14:38:05.504659Z",
"updated_at": "2022-09-04T14:38:05.504676Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.459445 -0.177079 0.072771\n-1.173498 6.203201 -0.252591\n-0.833656 -1.925991 6.258242\nLi Mn O F\n4 3 1 11\ndirect\n0.160177 0.558331 0.340467 Li\n0.371159 0.622925 0.886992 Li\n0.610955 0.361398 0.100238 Li\n0.844455 0.449448 0.649370 Li\n0.715621 0.870559 0.414314 Mn\n-0.003322 -0.002834 0.019787 Mn\n0.286208 0.135740 0.552710 Mn\n0.017271 0.961536 0.311740 O\n0.639620 0.156001 0.424506 F\n0.335726 0.129100 0.085082 F\n0.813087 0.606362 0.442880 F\n0.547733 0.351139 0.798928 F\n0.400258 0.854204 0.554044 F\n0.187886 0.417010 0.565329 F\n0.657216 0.863541 -0.060801 F\n0.934714 0.291854 0.119458 F\n0.051931 0.703820 0.895843 F\n0.434421 0.610630 0.172922 F\n0.994863 0.059232 0.726185 F\n",
"nsites": 19,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3257145891106763,
"density_atomic": 0.09113194117487612,
"volume": 208.48892007622516,
"volume_molar": 6.608155913681147,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy_above_hull": 0.9378151753493646,
"spacegroup": 1
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{
"id": "jvasp-45863",
"created_at": "2022-09-04T14:38:05.496570Z",
"updated_at": "2022-09-04T14:38:05.496595Z",
"structure_string": "Li4 Fe2 Si2 O10\n1.0\n6.369909 0.000000 0.000000\n0.000000 6.369909 0.000000\n0.000000 -0.000000 4.403993\nLi Fe Si O\n4 2 2 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.750000 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.618027 Fe\n0.000000 0.500000 0.381972 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.705612 0.500000 0.274511 O\n0.294389 0.500000 0.274511 O\n0.500000 0.294389 0.725489 O\n0.000000 0.205611 0.274511 O\n0.000000 0.794389 0.274511 O\n0.794389 0.000000 0.725489 O\n0.500000 0.000000 0.223554 O\n0.000000 0.500000 0.776445 O\n0.205611 0.000000 0.725489 O\n0.500000 0.705612 0.725489 O\n",
"nsites": 18,
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"elements": [
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"density": 3.304615820599132,
"density_atomic": 0.10073013799950718,
"volume": 178.69527787292483,
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"formula_full": "Li4 Fe2 Si2 O10",
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"spacegroup": 129
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{
"id": "jvasp-30467",
"created_at": "2022-09-04T14:38:05.495133Z",
"updated_at": "2022-09-04T14:38:05.495158Z",
"structure_string": "Si1 C3\n1.0\n-1.277095 1.277095 6.543134\n1.277095 -1.277095 6.543134\n1.277095 1.277095 -6.543134\nSi C\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750001 0.250000 0.500001 C\n0.250000 0.750001 0.500001 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 4,
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"formula_full": "Si1 C3",
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"spacegroup": 139
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{
"id": "jvasp-30454",
"created_at": "2022-09-04T14:38:05.493422Z",
"updated_at": "2022-09-04T14:38:05.493431Z",
"structure_string": "Mg4 Pb2 O8\n1.0\n5.430465 -0.000012 -0.000278\n-0.000018 9.506627 0.000029\n-0.000164 0.000009 3.181258\nMg Pb O\n4 2 8\ndirect\n0.057566 0.323185 0.500019 Mg\n0.442430 0.823182 0.499996 Mg\n0.557586 0.176827 0.499983 Mg\n0.942415 0.676827 0.500011 Mg\n0.000023 0.000001 0.000009 Pb\n0.499978 0.500004 -0.000011 Pb\n0.152558 0.787069 0.000013 O\n0.270876 0.034266 0.500046 O\n0.229126 0.534266 0.499950 O\n0.347443 0.287073 -0.000002 O\n0.652548 0.712925 0.000006 O\n0.770819 0.465726 0.500031 O\n0.729180 0.965723 0.499970 O\n0.847447 0.212929 -0.000018 O\n",
"nsites": 14,
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"elements": [
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"Pb",
"O"
],
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"density": 6.467039437439655,
"density_atomic": 0.08524436337452289,
"volume": 164.23373283334533,
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"formula_full": "Mg4 Pb2 O8",
"formula_reduced": "Mg2PbO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "jvasp-41424",
"created_at": "2022-09-04T14:38:05.490991Z",
"updated_at": "2022-09-04T14:38:05.491013Z",
"structure_string": "Lu2 Mg1 Al1\n1.0\n0.000000 3.585598 3.585598\n3.585598 0.000000 3.585598\n3.585598 3.585598 0.000000\nLu Mg Al\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.499999 0.499999 0.499999 Lu\n0.750000 0.750000 0.750000 Mg\n0.249999 0.249999 0.249999 Al\n",
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"elements": [
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"density": 7.226324629186342,
"density_atomic": 0.04338555973361013,
"volume": 92.19657472578973,
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"formula_full": "Lu2 Mg1 Al1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-37494",
"created_at": "2022-09-04T14:38:05.482652Z",
"updated_at": "2022-09-04T14:38:05.482674Z",
"structure_string": "Sm6 Sb8 Au6\n1.0\n-5.013880 5.013884 5.013884\n5.013884 -5.013880 5.013884\n5.013884 5.013884 -5.013880\nSm Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.374999 Sm\n0.749999 0.874999 0.124998 Sm\n0.374999 0.250000 0.625000 Sm\n0.625000 0.374999 0.250000 Sm\n0.124998 0.749999 0.874999 Sm\n0.874999 0.124998 0.749999 Sm\n0.822208 0.499999 -0.000001 Sb\n-0.000001 0.822208 0.499999 Sb\n0.499999 -0.000001 0.822208 Sb\n0.677790 0.677790 0.677790 Sb\n-0.000000 0.322210 0.499999 Sb\n0.322210 0.499999 -0.000000 Sb\n0.499999 -0.000000 0.322210 Sb\n0.177790 0.177790 0.177790 Sb\n0.249998 0.124998 0.874999 Au\n0.750000 0.374999 0.624999 Au\n0.874999 0.249998 0.124998 Au\n0.124998 0.874999 0.249998 Au\n0.624999 0.750000 0.374999 Au\n0.374999 0.624999 0.750000 Au\n",
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"formula_full": "Sm6 Sb8 Au6",
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"formula_anonymous": "A3B3C4",
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"spacegroup": 220
},
{
"id": "jvasp-35186",
"created_at": "2022-09-04T14:38:05.481203Z",
"updated_at": "2022-09-04T14:38:05.481230Z",
"structure_string": "Na2 Ga2 Ge4 O12\n1.0\n0.062123 0.000000 5.487899\n-4.789826 4.429335 1.447863\n-4.789826 -4.429335 1.447863\nNa Ga Ge O\n2 2 4 12\ndirect\n0.749999 0.691827 0.308174 Na\n0.249999 0.308174 0.691827 Na\n0.749999 0.093974 0.906028 Ga\n0.249999 0.906027 0.093974 Ga\n0.725803 0.614722 0.808779 Ge\n0.774195 0.191223 0.385280 Ge\n0.274195 0.385279 0.191223 Ge\n0.225803 0.808778 0.614722 Ge\n0.010069 0.337617 0.388185 O\n0.489929 0.611816 0.662384 O\n0.125634 0.979249 0.814406 O\n0.374365 0.185595 0.020752 O\n0.874365 0.020753 0.185595 O\n0.676659 0.085225 0.634067 O\n0.323339 0.914776 0.365934 O\n0.176659 0.634067 0.085225 O\n0.510069 0.388185 0.337618 O\n0.823339 0.365934 0.914776 O\n0.625634 0.814406 0.979249 O\n-0.010071 0.662384 0.611816 O\n",
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"formula_full": "Na2 Ga2 Ge4 O12",
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{
"id": "jvasp-37124",
"created_at": "2022-09-04T14:38:05.480226Z",
"updated_at": "2022-09-04T14:38:05.480259Z",
"structure_string": "Pr2 N2\n1.0\n4.451135 0.000000 0.000000\n0.000000 4.451135 0.000000\n0.000000 0.000000 3.616365\nPr N\n2 2\ndirect\n0.499999 0.000000 0.268268 Pr\n0.000000 0.499999 0.731734 Pr\n0.499999 0.499999 0.000000 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-44523",
"created_at": "2022-09-04T14:38:05.467393Z",
"updated_at": "2022-09-04T14:38:05.467430Z",
"structure_string": "Li2 Cr2 Sn2 O8\n1.0\n6.283683 0.000000 0.000000\n3.141841 5.228053 0.041495\n3.141841 1.781805 4.915224\nLi Cr Sn O\n2 2 2 8\ndirect\n0.124707 0.125292 0.125293 Li\n0.875292 0.874706 0.874708 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.499999 0.500000 Sn\n0.500000 0.499999 0.500000 Sn\n0.275482 0.258316 0.258316 O\n0.263560 0.250751 0.722130 O\n0.263560 0.722129 0.250752 O\n0.707884 0.258316 0.258316 O\n0.292116 0.741683 0.741684 O\n0.736440 0.749247 0.277870 O\n0.736440 0.277869 0.749248 O\n0.724518 0.741683 0.741684 O\n",
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],
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"formula_full": "Li2 Cr2 Sn2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:38:05.455802Z",
"updated_at": "2022-09-04T14:38:05.455829Z",
"structure_string": "Dy2 Br6\n1.0\n9.577890 -0.000246 0.000000\n-4.789160 8.294886 -0.000010\n-0.000000 -0.000004 3.741623\nDy Br\n2 6\ndirect\n0.333337 0.666671 0.750006 Dy\n0.666665 0.333330 0.249994 Dy\n0.206400 0.412800 0.249997 Br\n0.587208 0.793603 0.249997 Br\n0.206399 0.793601 0.249997 Br\n0.793600 0.587200 0.750003 Br\n0.412792 0.206398 0.750003 Br\n0.793602 0.206399 0.750003 Br\n",
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"formula_full": "Dy2 Br6",
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}
]
}