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{
"id": "jvasp-54743",
"created_at": "2022-09-04T14:38:18.183467Z",
"updated_at": "2022-09-04T14:38:18.183491Z",
"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
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{
"id": "jvasp-16724",
"created_at": "2022-09-04T14:38:29.214575Z",
"updated_at": "2022-09-04T14:38:29.214602Z",
"structure_string": "Lu1 Cr2 Si2\n1.0\n3.600360 -0.000000 -1.234107\n-0.423019 3.575423 -1.234107\n0.032657 0.036748 5.964137\nLu Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.613390 0.613390 0.226780 Si\n0.386610 0.386610 0.773220 Si\n",
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],
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"volume": 77.10176377500676,
"volume_molar": 9.286353485947194,
"formula_full": "Lu1 Cr2 Si2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-106308",
"created_at": "2022-09-04T14:38:17.387281Z",
"updated_at": "2022-09-04T14:38:17.387302Z",
"structure_string": "Tm4 Sn2 Au4\n1.0\n8.210336 -0.000000 -0.000000\n-0.000000 8.210336 0.000000\n-0.000000 0.000000 3.546841\nTm Sn Au\n4 2 4\ndirect\n0.838801 0.338801 0.500000 Tm\n0.161200 0.661200 0.500000 Tm\n0.338801 0.161200 0.500000 Tm\n0.661200 0.838801 0.500000 Tm\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.631251 0.131251 0.000000 Au\n0.368750 0.868750 0.000000 Au\n0.131251 0.368750 0.000000 Au\n0.868750 0.631251 0.000000 Au\n",
"nsites": 10,
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"elements": [
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"Sn",
"Au"
],
"chemical_system": "Au-Sn-Tm",
"density": 11.813966410627444,
"density_atomic": 0.041825045182570436,
"volume": 239.09119419594208,
"volume_molar": 14.398408259244581,
"formula_full": "Tm4 Sn2 Au4",
"formula_reduced": "Tm2SnAu2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7103450680000001,
"spacegroup": 127
},
{
"id": "jvasp-109112",
"created_at": "2022-09-04T14:38:16.678389Z",
"updated_at": "2022-09-04T14:38:16.678425Z",
"structure_string": "K1 P2 Ir2\n1.0\n3.777506 -0.038956 -5.936003\n-0.353108 3.761168 -5.936003\n0.035840 0.038956 7.035936\nK P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.350893 0.350893 0.000000 P\n0.649107 0.649107 0.000001 P\n0.750001 0.250000 0.500001 Ir\n0.250000 0.750001 0.500001 Ir\n",
"nsites": 5,
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"elements": [
"K",
"P",
"Ir"
],
"chemical_system": "Ir-K-P",
"density": 7.932108761607215,
"density_atomic": 0.0491969729132715,
"volume": 101.63226930271532,
"volume_molar": 12.240876629983571,
"formula_full": "K1 P2 Ir2",
"formula_reduced": "K(PIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-43007",
"created_at": "2022-09-04T14:38:16.254070Z",
"updated_at": "2022-09-04T14:38:16.254082Z",
"structure_string": "Li2 Mn1 O2\n1.0\n5.132862 -0.003804 0.010501\n2.967934 4.187798 -0.010501\n-4.358937 -1.494625 2.261011\nLi Mn O\n2 1 2\ndirect\n0.301374 0.801377 0.500000 Li\n0.698622 0.198625 0.500000 Li\n-0.000001 0.500001 0.500000 Mn\n0.355075 0.355077 -0.000000 O\n0.644923 0.644925 -0.000000 O\n",
"nsites": 5,
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"elements": [
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"Mn",
"O"
],
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"density": 3.4382720927068062,
"density_atomic": 0.10268793756075872,
"volume": 48.6912106598848,
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"formula_full": "Li2 Mn1 O2",
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"spacegroup": 71
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{
"id": "jvasp-107741",
"created_at": "2022-09-04T14:38:16.240731Z",
"updated_at": "2022-09-04T14:38:16.240755Z",
"structure_string": "Sm2 Sb1 O2\n1.0\n3.784451 -0.007870 -6.266558\n-0.300313 3.772525 -6.266558\n0.007283 0.007870 7.320640\nSm Sb O\n2 1 2\ndirect\n0.663364 0.663364 0.000000 Sm\n0.336637 0.336637 0.000000 Sm\n0.000000 0.000000 0.000000 Sb\n0.749999 0.250000 0.499999 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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"elements": [
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"density": 7.196131052327452,
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"volume": 104.87299312001846,
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"spacegroup": 139
},
{
"id": "jvasp-97751",
"created_at": "2022-09-04T14:38:16.829051Z",
"updated_at": "2022-09-04T14:38:16.829073Z",
"structure_string": "C16 Se8 N16\n1.0\n6.710461 0.000000 0.000000\n0.000000 8.437974 0.000000\n0.000000 0.000000 12.600302\nC Se N\n16 8 16\ndirect\n0.725920 0.686751 0.636368 C\n0.842374 0.485409 0.624059 C\n0.157626 0.514590 0.375941 C\n0.842374 0.985409 0.875941 C\n0.657626 0.985409 0.375941 C\n0.157626 0.014590 0.124059 C\n0.657626 0.485409 0.124059 C\n0.342374 0.514590 0.875941 C\n0.274080 0.813248 0.136368 C\n0.774080 0.686751 0.136368 C\n0.588199 0.893753 0.888662 C\n0.225920 0.813248 0.636368 C\n0.342374 0.014590 0.624059 C\n0.911800 0.893753 0.388662 C\n0.774080 0.186751 0.363632 C\n0.411801 0.106247 0.111338 C\n0.225920 0.313249 0.863632 Se\n0.725920 0.186751 0.863632 Se\n0.274080 0.313249 0.363632 Se\n0.911800 0.393753 0.111338 Se\n0.088199 0.606246 0.888662 Se\n0.411801 0.606246 0.388662 Se\n0.088199 0.106247 0.611338 Se\n0.588199 0.393753 0.611338 Se\n0.344403 0.687483 0.143354 N\n0.564337 0.671313 0.396180 N\n0.655597 0.312517 0.856646 N\n0.435663 0.828686 0.896180 N\n0.064337 0.328686 0.103820 N\n0.655597 0.812516 0.643354 N\n0.844403 0.312517 0.356646 N\n0.155597 0.687483 0.643354 N\n0.064337 0.828686 0.396180 N\n0.935663 0.171314 0.603820 N\n0.844403 0.812516 0.143354 N\n0.344403 0.187483 0.356646 N\n0.155597 0.187483 0.856646 N\n0.435663 0.328686 0.603820 N\n0.564337 0.171314 0.103820 N\n0.935663 0.671313 0.896180 N\n",
"nsites": 40,
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"elements": [
"C",
"Se",
"N"
],
"chemical_system": "C-N-Se",
"density": 2.439055298602398,
"density_atomic": 0.05606457025272548,
"volume": 713.463062673801,
"volume_molar": 10.74143747620583,
"formula_full": "C16 Se8 N16",
"formula_reduced": "C2SeN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 5.193919973333333,
"spacegroup": 1
},
{
"id": "jvasp-16406",
"created_at": "2022-09-04T14:38:17.545843Z",
"updated_at": "2022-09-04T14:38:17.545869Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n3.831631 0.000000 -1.147449\n-0.343623 3.816191 -1.147449\n-0.002734 -0.002992 6.962002\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.647383 0.647382 0.294764 P\n0.352619 0.352618 0.705236 P\n0.750001 0.250000 0.500000 Ir\n0.250001 0.750000 0.500000 Ir\n",
"nsites": 5,
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"Ir"
],
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"density": 9.523782064781914,
"density_atomic": 0.04912859228821223,
"volume": 101.7737282327889,
"volume_molar": 12.257914341756816,
"formula_full": "Ba1 P2 Ir2",
"formula_reduced": "Ba(PIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.016823834,
"spacegroup": 139
},
{
"id": "jvasp-30266",
"created_at": "2022-09-04T14:38:28.849302Z",
"updated_at": "2022-09-04T14:38:28.849320Z",
"structure_string": "W2 O4 F4\n1.0\n2.743996 2.755610 0.000000\n-2.743996 2.755610 0.000000\n0.000000 0.000000 8.584813\nW O F\n2 4 4\ndirect\n0.308828 0.308828 0.250000 W\n0.691172 0.691172 0.750000 W\n0.232945 0.730238 0.750000 O\n0.269762 0.767055 0.250000 O\n0.730238 0.232945 0.750000 O\n0.767055 0.269762 0.250000 O\n0.247061 0.247061 0.033993 F\n0.247061 0.247061 0.466007 F\n0.752939 0.752939 0.533993 F\n0.752939 0.752939 0.966006 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.493361383498092,
"density_atomic": 0.07702610525188978,
"volume": 129.82611502033146,
"volume_molar": 7.818311389763863,
"formula_full": "W2 O4 F4",
"formula_reduced": "W(OF)2",
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"spacegroup": 63
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{
"id": "jvasp-17943",
"created_at": "2022-09-04T14:38:10.506362Z",
"updated_at": "2022-09-04T14:38:10.506384Z",
"structure_string": "U1 Ge2 Ir2\n1.0\n3.872796 -0.000000 -1.466640\n-0.555422 3.832760 -1.466640\n0.045168 0.052185 5.965823\nU Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.617611 0.617610 0.235219 Ge\n0.382392 0.382391 0.764781 Ge\n0.750001 0.250001 0.500000 Ir\n0.250001 0.750001 0.500000 Ir\n",
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"volume": 89.14650208694577,
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},
{
"id": "jvasp-16728",
"created_at": "2022-09-04T14:38:17.639670Z",
"updated_at": "2022-09-04T14:38:17.639692Z",
"structure_string": "Dy1 Si2 Os2\n1.0\n3.908535 -0.000000 -1.531804\n-0.600334 3.862155 -1.531804\n-0.036564 -0.042687 5.659093\nDy Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.628069 0.628068 0.256137 Si\n0.371932 0.371930 0.743864 Si\n0.250001 0.749999 0.500000 Os\n0.750000 0.249999 0.500000 Os\n",
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"formula_full": "Dy1 Si2 Os2",
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},
{
"id": "jvasp-17379",
"created_at": "2022-09-04T14:38:28.858738Z",
"updated_at": "2022-09-04T14:38:28.858768Z",
"structure_string": "Yb1 Si2 Au2\n1.0\n4.087463 -0.000000 -1.603762\n-0.629254 4.038736 -1.603762\n-0.069306 -0.080940 5.834044\nYb Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.616608 0.616609 0.233216 Si\n0.383391 0.383392 0.766784 Si\n0.250000 0.750001 0.500000 Au\n0.749999 0.250000 0.500000 Au\n",
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}
]
}