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{
"id": "jvasp-105018",
"created_at": "2022-09-04T14:36:47.314451Z",
"updated_at": "2022-09-04T14:36:47.314476Z",
"structure_string": "K2 Hg1 Bi1 Cl6\n1.0\n6.740251 -0.000000 3.891485\n2.246750 6.354769 3.891485\n-0.000000 -0.000000 7.782971\nK Hg Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 Bi\n0.754222 0.245778 0.245778 Cl\n0.245778 0.245778 0.754223 Cl\n0.245778 0.754222 0.754223 Cl\n0.245778 0.754222 0.245778 Cl\n0.754222 0.245778 0.754223 Cl\n0.754222 0.754222 0.245779 Cl\n",
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{
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"created_at": "2022-09-04T14:38:07.124433Z",
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"structure_string": "Ge1 Bi2 Te4\n1.0\n4.423272 0.050645 13.475043\n2.197082 3.839366 13.475043\n0.086191 0.050645 14.182196\nGe Bi Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.423625 0.423625 0.423626 Bi\n0.576374 0.576373 0.576375 Bi\n0.132297 0.132297 0.132297 Te\n0.706674 0.706674 0.706676 Te\n0.867702 0.867702 0.867704 Te\n0.293325 0.293325 0.293326 Te\n",
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{
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"created_at": "2022-09-04T14:35:53.682383Z",
"updated_at": "2022-09-04T14:35:53.682409Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n3.506447 0.000001 0.000000\n-1.753222 3.036688 0.000007\n-0.000004 0.000100 37.566361\nTe Mo W Se\n6 3 1 2\ndirect\n0.333336 0.666670 0.326161 Te\n0.333327 0.666652 0.709262 Te\n0.666662 0.333321 0.419851 Te\n0.666652 0.333299 0.517549 Te\n0.333338 0.666675 0.228471 Te\n0.333326 0.666649 0.611200 Te\n0.333350 0.666698 0.096623 Mo\n0.333321 0.666639 0.468711 Mo\n0.666673 0.333343 0.277313 Mo\n0.666661 0.333318 0.660279 W\n0.666685 0.333368 0.053641 Se\n0.666686 0.333369 0.139686 Se\n",
"nsites": 12,
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"elements": [
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"density": 5.791788418680647,
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"volume": 400.0061341099088,
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"formula_full": "Te6 Mo3 W1 Se2",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
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{
"id": "jvasp-37912",
"created_at": "2022-09-04T14:37:59.669336Z",
"updated_at": "2022-09-04T14:37:59.669352Z",
"structure_string": "Ba2 Tl6\n1.0\n3.802894 -6.586806 -0.000000\n3.802894 6.586806 -0.000000\n-0.000000 -0.000000 5.321935\nBa Tl\n2 6\ndirect\n0.333332 0.666667 0.750001 Ba\n0.666667 0.333332 0.250000 Ba\n0.697008 0.848503 0.250000 Tl\n0.151495 0.848504 0.250000 Tl\n0.151496 0.302991 0.250000 Tl\n0.302991 0.151496 0.750001 Tl\n0.848504 0.151495 0.750001 Tl\n0.848503 0.697008 0.750001 Tl\n",
"nsites": 8,
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"elements": [
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"Tl"
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"chemical_system": "Ba-Tl",
"density": 9.348195103057167,
"density_atomic": 0.030005532099393176,
"volume": 266.6175015160551,
"volume_molar": 20.070101540114962,
"formula_full": "Ba2 Tl6",
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"formula_anonymous": "AB3",
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{
"id": "jvasp-107240",
"created_at": "2022-09-04T14:36:56.145331Z",
"updated_at": "2022-09-04T14:36:56.145362Z",
"structure_string": "Yb6 Mg2\n1.0\n7.225590 0.000000 0.000000\n-3.612796 6.257545 0.000000\n-0.000000 -0.000000 5.896482\nYb Mg\n6 2\ndirect\n0.169402 0.338805 0.250000 Yb\n0.169402 0.830597 0.250000 Yb\n0.661193 0.830597 0.250000 Yb\n0.338805 0.169403 0.750000 Yb\n0.830597 0.169403 0.750000 Yb\n0.830596 0.661194 0.750000 Yb\n0.666666 0.333333 0.250000 Mg\n0.333333 0.666666 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"volume": 266.60621755044474,
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{
"id": "jvasp-91721",
"created_at": "2022-09-04T14:36:00.634134Z",
"updated_at": "2022-09-04T14:36:00.634152Z",
"structure_string": "Si2 Br6\n1.0\n-3.130079 -5.699971 1.032294\n-3.130079 5.699971 1.032294\n-0.030710 0.000000 -7.461298\nSi Br\n2 6\ndirect\n0.450920 0.450920 0.334870 Si\n0.549081 0.549081 0.665131 Si\n0.746292 0.746292 0.250907 Br\n0.253709 0.253709 0.749094 Br\n0.099224 0.419735 0.229070 Br\n0.419735 0.099224 0.229070 Br\n0.900776 0.580265 0.770932 Br\n0.580265 0.900776 0.770932 Br\n",
"nsites": 8,
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"elements": [
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"formula_full": "Si2 Br6",
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"spacegroup": 12
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{
"id": "jvasp-13266",
"created_at": "2022-09-04T14:37:45.129034Z",
"updated_at": "2022-09-04T14:37:45.129053Z",
"structure_string": "Tl9 Sb1 Te6\n1.0\n8.924735 0.000842 -0.002199\n-0.000881 8.924807 -0.002512\n-4.460291 -4.460910 6.695643\nTl Sb Te\n9 1 6\ndirect\n0.010919 0.803009 0.301438 Tl\n0.482246 0.980238 0.667955 Tl\n0.995111 0.995118 0.990258 Tl\n0.185721 0.687732 0.667944 Tl\n0.290535 0.498451 0.301449 Tl\n0.803019 0.290522 0.301451 Tl\n0.687729 0.482223 0.667943 Tl\n0.980204 0.185700 0.667952 Tl\n0.498412 0.010906 0.301407 Tl\n0.500435 0.500435 0.000881 Sb\n0.725543 0.725544 0.451094 Te\n0.642461 0.815825 0.984952 Te\n0.169127 0.642443 0.984936 Te\n0.250101 0.250097 0.500188 Te\n0.815839 0.342518 0.984985 Te\n0.342502 0.169139 0.984963 Te\n",
"nsites": 16,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.493177877872714,
"density_atomic": 0.03001140135181002,
"volume": 533.1307196368231,
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"formula_full": "Tl9 Sb1 Te6",
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"formula_anonymous": "AB6C9",
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"spacegroup": 79
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{
"id": "jvasp-78407",
"created_at": "2022-09-04T14:37:14.436690Z",
"updated_at": "2022-09-04T14:37:14.436718Z",
"structure_string": "Pr1 Sb1\n1.0\n-3.217882 -3.217882 -0.000000\n-3.217882 -0.000000 -3.217882\n0.000000 -3.217882 -3.217882\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
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"elements": [
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"density": 6.545085844815897,
"density_atomic": 0.030011635050898714,
"volume": 66.64082102184929,
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"formula_full": "Pr1 Sb1",
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"formula_anonymous": "AB",
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},
{
"id": "jvasp-19975",
"created_at": "2022-09-04T14:37:43.714375Z",
"updated_at": "2022-09-04T14:37:43.714399Z",
"structure_string": "Pr1 Sb1\n1.0\n3.941082 0.000000 2.275384\n1.313694 3.715687 2.275384\n0.000000 0.000000 4.550769\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500000 0.499999 Sb\n",
"nsites": 2,
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{
"id": "jvasp-18522",
"created_at": "2022-09-04T14:36:18.085887Z",
"updated_at": "2022-09-04T14:36:18.085913Z",
"structure_string": "Ba3 Pb1 O1\n1.0\n5.502331 0.000000 0.000000\n0.000000 5.502331 0.000000\n-0.000000 -0.000000 5.502331\nBa Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n",
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{
"id": "jvasp-103164",
"created_at": "2022-09-04T14:36:43.966797Z",
"updated_at": "2022-09-04T14:36:43.966807Z",
"structure_string": "K2 Li1 Nd1 Br6\n1.0\n6.738607 -0.000000 3.890536\n2.246203 6.353219 3.890536\n-0.000000 -0.000000 7.781072\nK Li Nd Br\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 Li\n0.000000 0.000000 0.000000 Nd\n0.741058 0.258942 0.258943 Br\n0.258942 0.258942 0.741058 Br\n0.258942 0.741058 0.741058 Br\n0.258942 0.741058 0.258943 Br\n0.741058 0.258942 0.741058 Br\n0.741058 0.741058 0.258943 Br\n",
"nsites": 10,
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],
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"volume": 333.12205638069855,
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"formula_full": "K2 Li1 Nd1 Br6",
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{
"id": "jvasp-107887",
"created_at": "2022-09-04T14:35:57.491519Z",
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"structure_string": "Ac2 Ag1 Pb1\n1.0\n4.964980 -0.000000 2.866533\n1.654993 4.681028 2.866533\n-0.000000 -0.000000 5.733065\nAc Ag Pb\n2 1 1\ndirect\n0.749999 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pb\n",
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}