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{
"id": "jvasp-65608",
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"updated_at": "2022-09-04T14:36:11.534348Z",
"structure_string": "Ba1 Cd1 P2\n1.0\n4.850614 0.000000 0.000000\n0.000000 4.850614 -0.000000\n0.000000 0.000000 4.249201\nBa Cd P\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 P\n0.500000 0.000000 0.000000 P\n",
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{
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"created_at": "2022-09-04T14:36:10.888578Z",
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"structure_string": "Ba1 Cd1 Pb1\n1.0\n0.000000 3.965615 3.965615\n3.965615 -0.000000 3.965615\n3.965615 3.965615 -0.000000\nBa Cd Pb\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Pb\n",
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{
"id": "jvasp-105550",
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"structure_string": "Ba2 Cd2 Pb2\n1.0\n5.201798 0.060658 4.251309\n2.431820 4.598764 4.251309\n-0.010001 -0.006105 8.549481\nBa Cd Pb\n2 2 2\ndirect\n0.544793 0.544793 0.204631 Ba\n0.455207 0.455208 0.795368 Ba\n0.156024 0.156024 0.398751 Cd\n0.843976 0.843976 0.601249 Cd\n0.834376 0.834375 0.231030 Pb\n0.165624 0.165625 0.768969 Pb\n",
"nsites": 6,
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"density": 7.456289926626416,
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"volume": 203.5230409441366,
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"formula_full": "Ba2 Cd2 Pb2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-91546",
"created_at": "2022-09-04T14:35:55.195662Z",
"updated_at": "2022-09-04T14:35:55.195678Z",
"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.372231 0.000000 -0.000000\n0.000000 4.372231 0.000000\n0.000000 -0.000000 9.507901\nBa Cd P F\n2 2 2 2\ndirect\n0.750000 0.750000 0.839971 Ba\n0.250000 0.250000 0.160029 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.750000 0.750000 0.327249 P\n0.250000 0.250000 0.672751 P\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 8,
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"elements": [
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"density": 5.4763313403840455,
"density_atomic": 0.044014841030942935,
"volume": 181.75687592228059,
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"formula_full": "Ba2 Cd2 P2 F2",
"formula_reduced": "BaCdPF",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-87125",
"created_at": "2022-09-04T14:36:12.572300Z",
"updated_at": "2022-09-04T14:36:12.572309Z",
"structure_string": "Ba4 Cd4 S8\n1.0\n4.206779 -0.000000 0.000000\n-0.000000 7.324996 0.000000\n0.000000 0.000000 14.076393\nBa Cd S\n4 4 8\ndirect\n0.750000 0.634187 0.142579 Ba\n0.250000 0.365813 0.857421 Ba\n0.750000 0.134187 0.357421 Ba\n0.250000 0.865814 0.642579 Ba\n0.750000 0.877080 0.891601 Cd\n0.750000 0.377080 0.608398 Cd\n0.250000 0.122920 0.108398 Cd\n0.250000 0.622920 0.391602 Cd\n0.750000 0.742679 0.475366 S\n0.250000 0.257321 0.524633 S\n0.750000 0.242679 0.024633 S\n0.250000 0.757321 0.975366 S\n0.250000 0.897200 0.242304 S\n0.750000 0.602800 0.742304 S\n0.250000 0.397200 0.257696 S\n0.750000 0.102800 0.757696 S\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Cd-S",
"density": 4.806264376854768,
"density_atomic": 0.03688684493761139,
"volume": 433.7589736140789,
"volume_molar": 16.32598496885693,
"formula_full": "Ba4 Cd4 S8",
"formula_reduced": "BaCdS2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-66097",
"created_at": "2022-09-04T14:35:45.127215Z",
"updated_at": "2022-09-04T14:35:45.127246Z",
"structure_string": "Ba1 Cd1 Sb1\n1.0\n-0.000000 3.948784 3.948784\n3.948784 0.000000 3.948784\n3.948784 3.948784 -0.000000\nBa Cd Sb\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
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"Sb"
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"density": 5.009396948649335,
"density_atomic": 0.024361337254498783,
"volume": 123.1459492005511,
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"formula_full": "Ba1 Cd1 Sb1",
"formula_reduced": "BaCdSb",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-16027",
"created_at": "2022-09-04T14:36:30.688935Z",
"updated_at": "2022-09-04T14:36:30.688963Z",
"structure_string": "Ba1 Cd2 Sb2\n1.0\n2.427708 -4.204914 -0.000000\n2.427708 4.204914 -0.000000\n-0.000000 0.000000 8.089378\nBa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333334 0.634738 Cd\n0.333334 0.666667 0.365262 Cd\n0.666667 0.333334 0.261917 Sb\n0.333334 0.666667 0.738084 Sb\n",
"nsites": 5,
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"density": 6.089557709673384,
"density_atomic": 0.03027410492073183,
"volume": 165.1576491886959,
"volume_molar": 19.892052220100528,
"formula_full": "Ba1 Cd2 Sb2",
"formula_reduced": "Ba(CdSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.2584172200000004,
"spacegroup": 164
},
{
"id": "jvasp-8699",
"created_at": "2022-09-04T14:36:43.257085Z",
"updated_at": "2022-09-04T14:36:43.257107Z",
"structure_string": "Ba2 Cd2 Sb4\n1.0\n4.533812 0.000000 -0.840517\n-0.155822 4.531134 -0.840517\n-0.001854 -0.001918 12.638125\nBa Cd Sb\n2 2 4\ndirect\n0.887078 0.887076 0.774154 Ba\n0.112923 0.112922 0.225846 Ba\n0.750000 0.250000 0.500000 Cd\n0.250001 0.749999 0.500000 Cd\n0.673250 0.673249 0.346499 Sb\n0.326751 0.326750 0.653500 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.309931274198918,
"density_atomic": 0.03081494417305652,
"volume": 259.61429477438134,
"volume_molar": 19.542922830493215,
"formula_full": "Ba2 Cd2 Sb4",
"formula_reduced": "BaCdSb2",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-65799",
"created_at": "2022-09-04T14:35:58.756157Z",
"updated_at": "2022-09-04T14:35:58.756181Z",
"structure_string": "Ba1 Cd1 Sb2\n1.0\n4.233895 0.000000 -0.000000\n-0.000000 4.233895 0.000000\n0.000000 0.000000 7.085912\nBa Cd Sb\n1 1 2\ndirect\n0.500001 0.500001 0.000000 Ba\n0.500001 0.500001 0.500000 Cd\n0.000000 0.000000 0.704790 Sb\n0.000000 0.000000 0.295210 Sb\n",
"nsites": 4,
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"volume": 127.02111517179854,
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"formula_full": "Ba1 Cd1 Sb2",
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},
{
"id": "jvasp-65560",
"created_at": "2022-09-04T14:36:18.618283Z",
"updated_at": "2022-09-04T14:36:18.618299Z",
"structure_string": "Ba1 Cd1 Sb2\n1.0\n4.233490 -0.000000 0.000000\n-0.000000 4.234146 0.000000\n0.000000 0.000000 7.086037\nBa Cd Sb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.704781 Sb\n0.000000 0.000000 0.295219 Sb\n",
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{
"id": "jvasp-114037",
"created_at": "2022-09-04T14:38:49.466120Z",
"updated_at": "2022-09-04T14:38:49.466139Z",
"structure_string": "Ba1 Cd1 Se1\n1.0\n0.000000 3.862119 3.862119\n3.862119 0.000000 3.862119\n3.862119 3.862119 -0.000000\nBa Cd Se\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.500001 Se\n",
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{
"id": "jvasp-114033",
"created_at": "2022-09-04T14:38:49.653252Z",
"updated_at": "2022-09-04T14:38:49.653284Z",
"structure_string": "Ba1 Cd1 Se1\n1.0\n6.889630 -1.284602 0.000000\n-0.635002 4.453577 0.000000\n0.000000 0.000000 4.786680\nBa Cd Se\n1 1 1\ndirect\n-0.179075 -0.209469 0.000000 Ba\n0.412199 0.086200 0.000000 Cd\n0.140913 0.450353 0.000000 Se\n",
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}