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{
"id": "jvasp-123649",
"created_at": "2022-09-04T14:38:55.126421Z",
"updated_at": "2022-09-04T14:38:55.126455Z",
"structure_string": "C1 Se2\n1.0\n1.982340 -3.623590 0.296738\n2.146953 3.718629 0.000000\n0.336176 -0.194091 5.826912\nC Se\n1 2\ndirect\n0.000000 0.000038 0.166667 C\n0.699983 0.849973 0.424875 Se\n0.300017 0.149990 0.908458 Se\n",
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{
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"structure_string": "Pb2 S2 O6\n1.0\n0.000000 4.518077 -0.029107\n5.359993 0.000000 0.000000\n0.000000 -1.795207 -6.119262\nPb S O\n2 2 6\ndirect\n0.647764 0.250000 0.279718 Pb\n0.352236 0.750000 0.720282 Pb\n0.084645 0.750000 0.172312 S\n0.915355 0.250000 0.827689 S\n0.804343 0.023815 0.674996 O\n0.195657 0.523815 0.325004 O\n0.195657 0.976184 0.325004 O\n0.804343 0.476184 0.674996 O\n0.267493 0.250000 0.867398 O\n0.732507 0.750000 0.132602 O\n",
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"formula_full": "Pb2 S2 O6",
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{
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"structure_string": "Ca1 Se2\n1.0\n2.385590 -3.907934 -1.001012\n2.191577 3.795921 -0.000001\n-1.159992 0.669721 5.514774\nCa Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Ca\n0.804720 0.735684 0.428224 Se\n0.195280 -0.069037 0.905109 Se\n",
"nsites": 3,
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"density": 3.601382648053306,
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"formula_full": "Ca1 Se2",
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{
"id": "jvasp-123651",
"created_at": "2022-09-04T14:38:55.032890Z",
"updated_at": "2022-09-04T14:38:55.032920Z",
"structure_string": "Cd1 Se2\n1.0\n2.348027 -3.708797 -0.775432\n2.037901 3.529746 -0.000000\n-0.922855 0.532810 5.345610\nCd Se\n1 2\ndirect\n-0.000000 0.333364 0.166667 Cd\n0.789798 0.728218 0.434269 Se\n0.210204 -0.061579 0.899065 Se\n",
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"elements": [
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"density": 5.518807089932185,
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"volume": 81.33916969700795,
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"formula_full": "Cd1 Se2",
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{
"id": "jvasp-123652",
"created_at": "2022-09-04T14:38:54.720289Z",
"updated_at": "2022-09-04T14:38:54.720316Z",
"structure_string": "Ce1 Se2\n1.0\n2.137848 -3.701927 -0.017026\n2.137040 3.701460 -0.000000\n0.017271 -0.009972 5.958141\nCe Se\n1 2\ndirect\n-0.000000 0.333328 0.166667 Ce\n0.667142 0.666906 0.413856 Se\n0.332859 -0.000235 0.919476 Se\n",
"nsites": 3,
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"elements": [
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"density": 5.248983044598615,
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"volume": 94.28501045787662,
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"formula_full": "Ce1 Se2",
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"spacegroup": 164
},
{
"id": "jvasp-123653",
"created_at": "2022-09-04T14:38:52.465480Z",
"updated_at": "2022-09-04T14:38:52.465506Z",
"structure_string": "Se2 Cl1\n1.0\n1.899876 -3.501769 -0.076548\n2.082684 3.607313 -0.000000\n-0.069966 0.040395 5.253621\nSe Cl\n2 1\ndirect\n0.713904 0.690273 0.541355 Se\n0.286096 -0.023630 0.791977 Se\n-0.000000 0.333354 0.166667 Cl\n",
"nsites": 3,
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],
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"density": 4.322021832156809,
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"volume": 74.29472441267198,
"volume_molar": 14.913776271283966,
"formula_full": "Se2 Cl1",
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{
"id": "jvasp-123654",
"created_at": "2022-09-04T14:38:54.314198Z",
"updated_at": "2022-09-04T14:38:54.314225Z",
"structure_string": "Co1 Se2\n1.0\n1.748610 -3.026032 -0.041021\n1.746316 3.024708 0.000000\n0.045304 -0.026156 5.180032\nCo Se\n1 2\ndirect\n0.000000 0.333350 0.166667 Co\n0.667819 0.667235 0.411186 Se\n0.332181 -0.000585 0.922147 Se\n",
"nsites": 3,
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"elements": [
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"density": 6.573650898996489,
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"volume": 54.778266681228594,
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"formula_full": "Co1 Se2",
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{
"id": "jvasp-123655",
"created_at": "2022-09-04T14:38:55.147309Z",
"updated_at": "2022-09-04T14:38:55.147339Z",
"structure_string": "Cr1 Se2\n1.0\n1.766504 -3.046490 -0.099007\n1.755086 3.039897 -0.000000\n0.139394 -0.080479 5.700026\nCr Se\n1 2\ndirect\n0.000000 0.333350 0.166667 Cr\n0.666977 0.666814 0.420132 Se\n0.333020 -0.000166 0.913202 Se\n",
"nsites": 3,
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"elements": [
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"density": 5.701034438361117,
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"volume": 61.14221700062508,
"volume_molar": 12.273567905207642,
"formula_full": "Cr1 Se2",
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"spacegroup": 164
},
{
"id": "jvasp-123657",
"created_at": "2022-09-04T14:38:54.358228Z",
"updated_at": "2022-09-04T14:38:54.358245Z",
"structure_string": "Cu1 Se2\n1.0\n2.186502 -3.371971 -0.301796\n1.826962 3.164390 -0.000000\n-0.357710 0.206524 4.794117\nCu Se\n1 2\ndirect\n-0.000000 0.333268 0.166667 Cu\n0.777418 0.722074 0.442650 Se\n0.222582 -0.055344 0.890683 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.9077985727492015,
"density_atomic": 0.04819375606068334,
"volume": 62.248727744368786,
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"formula_full": "Cu1 Se2",
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{
"id": "jvasp-123658",
"created_at": "2022-09-04T14:38:54.371101Z",
"updated_at": "2022-09-04T14:38:54.371134Z",
"structure_string": "Dy1 Se2\n1.0\n2.151325 -3.629677 -0.599005\n2.067732 3.581414 -0.000000\n-0.725981 0.419145 5.888370\nDy Se\n1 2\ndirect\n0.000000 0.333351 0.166667 Dy\n0.773438 0.720042 0.428512 Se\n0.226565 -0.053394 0.904823 Se\n",
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"density": 6.081811430981121,
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"volume": 87.48543649505064,
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"formula_full": "Dy1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-123659",
"created_at": "2022-09-04T14:38:54.764912Z",
"updated_at": "2022-09-04T14:38:54.764935Z",
"structure_string": "Er1 Se2\n1.0\n2.136739 -3.595324 -0.582578\n2.045274 3.542516 -0.000000\n-0.708538 0.409074 5.865525\nEr Se\n1 2\ndirect\n-0.000000 0.333323 0.166667 Er\n0.770950 0.718814 0.427498 Se\n0.229049 -0.052138 0.905836 Se\n",
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"volume": 85.58067827804778,
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"formula_full": "Er1 Se2",
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{
"id": "jvasp-123661",
"created_at": "2022-09-04T14:38:55.167077Z",
"updated_at": "2022-09-04T14:38:55.167094Z",
"structure_string": "Se2 F1\n1.0\n1.857021 -3.390168 -0.116922\n2.007462 3.477025 -0.000000\n-0.166573 0.096171 4.280994\nSe F\n2 1\ndirect\n0.694487 0.680562 0.514161 Se\n0.305513 -0.013926 0.819172 Se\n-0.000000 0.333364 0.166667 F\n",
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