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{
"id": "jvasp-80240",
"created_at": "2022-09-04T14:37:16.130930Z",
"updated_at": "2022-09-04T14:37:16.130956Z",
"structure_string": "Zn1 Ga1 Pd2\n1.0\n-8.314935 0.000000 -4.800630\n-8.669455 -0.001156 5.414678\n-5.660917 8.508273 0.203739\nZn Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 -0.000000 Ga\n0.742007 -0.000000 -0.000000 Pd\n0.257992 -0.000000 -0.000000 Pd\n",
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"formula_full": "Zn1 Ga1 Pd2",
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{
"id": "jvasp-109125",
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"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
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"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
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{
"id": "jvasp-104665",
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"structure_string": "Zn1 Ga1 P1 Se1\n1.0\n3.790388 0.003256 5.791300\n1.729141 3.373000 5.791300\n0.005323 0.003256 6.921428\nZn Ga P Se\n1 1 1 1\ndirect\n0.005437 0.005437 0.005437 Zn\n0.495720 0.495723 0.495721 Ga\n0.125638 0.125639 0.125639 P\n0.623201 0.623204 0.623202 Se\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.04529570461078804,
"volume": 88.30859425569734,
"volume_molar": 13.295169623138422,
"formula_full": "Zn1 Ga1 P1 Se1",
"formula_reduced": "ZnGaPSe",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-38765",
"created_at": "2022-09-04T14:38:14.631933Z",
"updated_at": "2022-09-04T14:38:14.631944Z",
"structure_string": "Zn1 Ga1 Rh2\n1.0\n0.000000 3.020735 3.020735\n3.020735 0.000000 3.020735\n3.020735 3.020735 -0.000000\nZn Ga Rh\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Zn\n0.250000 0.250000 0.250000 Ga\n0.499999 0.499999 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.26982391391275,
"density_atomic": 0.07255913769911038,
"volume": 55.127446753671144,
"volume_molar": 8.299631102250318,
"formula_full": "Zn1 Ga1 Rh2",
"formula_reduced": "ZnGaRh2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-2430",
"created_at": "2022-09-04T14:36:46.080751Z",
"updated_at": "2022-09-04T14:36:46.080781Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.321339 0.000358 -0.001277\n-0.000360 5.321458 -0.002544\n-2.659569 -2.658496 5.222711\nZn Ga S\n1 2 4\ndirect\n0.249930 0.749990 0.499990 Zn\n0.000030 -0.000016 0.000000 Ga\n0.750001 0.250026 0.500011 Ga\n0.627413 0.145273 0.763960 S\n0.854653 0.863437 0.235997 S\n0.136645 0.618651 0.764023 S\n0.381328 0.372640 0.236018 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-S-Zn",
"density": 3.7415754444050817,
"density_atomic": 0.04734883088034926,
"volume": 147.8389195646464,
"volume_molar": 12.718668334637409,
"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.7198235785714285,
"spacegroup": 82
},
{
"id": "jvasp-8806",
"created_at": "2022-09-04T14:36:34.853228Z",
"updated_at": "2022-09-04T14:36:34.853256Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.207949 -0.007044 -0.270535\n-0.007044 5.207949 -0.270535\n-2.320221 -2.320221 5.653891\nZn Ga S\n1 2 4\ndirect\n0.000012 0.000012 0.999993 Zn\n0.249998 0.749977 0.500001 Ga\n0.749977 0.249998 0.500001 Ga\n0.144023 0.613728 0.757783 S\n0.386267 0.386267 0.242196 S\n0.613728 0.144023 0.757783 S\n0.855999 0.855999 0.242246 S\n",
"nsites": 7,
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"elements": [
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"density": 3.768009247573303,
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"volume": 146.8017817436893,
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"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"id": "jvasp-3318",
"created_at": "2022-09-04T14:36:22.186227Z",
"updated_at": "2022-09-04T14:36:22.186254Z",
"structure_string": "Zn1 Ga2 Se4\n1.0\n5.581727 0.000847 -0.000062\n-0.000797 5.581743 -0.001592\n-2.790682 -2.789762 5.503666\nZn Ga Se\n1 2 4\ndirect\n0.249933 0.749969 0.500000 Zn\n0.000050 -0.000004 0.000004 Ga\n0.749979 0.250029 0.500001 Ga\n0.622371 0.152331 0.768207 Se\n0.847607 0.854175 0.231757 Se\n0.145911 0.615821 0.768272 Se\n0.384153 0.377683 0.231763 Se\n",
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"elements": [
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],
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"density": 5.043212020469674,
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"volume": 171.445179336871,
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"formula_full": "Zn1 Ga2 Se4",
"formula_reduced": "Zn(GaSe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-3321",
"created_at": "2022-09-04T14:36:06.637291Z",
"updated_at": "2022-09-04T14:36:06.637312Z",
"structure_string": "Zn1 Ga2 Te4\n1.0\n5.498927 -0.000000 -2.459858\n-1.100378 5.387706 -2.459858\n-0.014135 -0.017313 7.344662\nZn Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Ga\n0.250000 0.750001 0.500000 Ga\n0.404465 0.367264 0.268906 Te\n0.098358 0.595536 0.731094 Te\n0.632738 0.135560 0.731094 Te\n0.864442 0.901644 0.268906 Te\n",
"nsites": 7,
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],
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"density": 5.470061009335427,
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"volume": 217.12899875412558,
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"formula_full": "Zn1 Ga2 Te4",
"formula_reduced": "Zn(GaTe2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-30762",
"created_at": "2022-09-04T14:37:57.996450Z",
"updated_at": "2022-09-04T14:37:57.996484Z",
"structure_string": "Zn2 Ge4 W2 O12\n1.0\n4.887977 -0.438758 0.616691\n0.445564 7.627465 1.603978\n-0.918950 0.980887 7.690441\nZn Ge W O\n2 4 2 12\ndirect\n0.750000 0.365962 0.634038 Zn\n0.250000 0.634038 0.365962 Zn\n0.709091 0.419975 0.197204 Ge\n0.790909 0.802795 0.580025 Ge\n0.290909 0.580025 0.802796 Ge\n0.209091 0.197204 0.419975 Ge\n0.750000 0.893678 0.106322 W\n0.250000 0.106322 0.893678 W\n0.535810 0.965828 0.857201 O\n0.964190 0.142799 0.034172 O\n0.562499 0.671957 0.176962 O\n0.937501 0.823038 0.328043 O\n0.437501 0.328043 0.823038 O\n0.962164 0.563493 0.675713 O\n0.037836 0.436507 0.324287 O\n0.462164 0.675713 0.563493 O\n0.035810 0.857200 0.965829 O\n0.537836 0.324286 0.436507 O\n0.062499 0.176962 0.671957 O\n0.464189 0.034172 0.142799 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Zn2 Ge4 W2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-78984",
"created_at": "2022-09-04T14:37:18.689665Z",
"updated_at": "2022-09-04T14:37:18.689691Z",
"structure_string": "Zn1 Ge3\n1.0\n4.241622 0.000000 0.000000\n0.000000 4.241622 0.000000\n-0.000000 -0.000000 4.241622\nZn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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"formula_full": "Zn1 Ge3",
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"spacegroup": 221
},
{
"id": "jvasp-106315",
"created_at": "2022-09-04T14:37:48.376277Z",
"updated_at": "2022-09-04T14:37:48.376301Z",
"structure_string": "Zn1 Ge1 As2\n1.0\n4.042724 0.000000 -0.000000\n0.000000 4.042724 0.000000\n0.000000 0.000000 5.743266\nZn Ge As\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.758084 As\n0.000000 0.500000 0.241917 As\n",
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"formula_full": "Zn1 Ge1 As2",
"formula_reduced": "ZnGeAs2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-8051",
"created_at": "2022-09-04T14:37:07.085313Z",
"updated_at": "2022-09-04T14:37:07.085330Z",
"structure_string": "Zn2 Ge2 As4\n1.0\n5.233855 -0.000000 -2.372554\n-1.075500 5.122162 -2.372554\n0.012040 0.014831 6.985780\nZn Ge As\n2 2 4\ndirect\n0.250000 0.750000 0.500001 Zn\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500001 Ge\n0.500000 0.500000 0.000001 Ge\n0.875554 0.875000 0.250001 As\n0.625001 0.124447 0.750001 As\n0.125000 0.625553 0.750000 As\n0.374447 0.375000 0.250000 As\n",
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"formula_full": "Zn2 Ge2 As4",
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}
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}