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{
"id": "jvasp-39540",
"created_at": "2022-09-04T14:37:46.086467Z",
"updated_at": "2022-09-04T14:37:46.086490Z",
"structure_string": "Zn1 Ga1 O3\n1.0\n3.816408 0.000000 0.000000\n-0.000000 3.816408 0.000000\n-0.000000 0.000000 3.816408\nZn Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.08995092043523202,
"volume": 55.585868113491784,
"volume_molar": 6.694918440924864,
"formula_full": "Zn1 Ga1 O3",
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{
"id": "jvasp-9739",
"created_at": "2022-09-04T14:37:07.586261Z",
"updated_at": "2022-09-04T14:37:07.586286Z",
"structure_string": "Zn2 Ga4 O8\n1.0\n5.161953 0.000000 2.980256\n1.720651 4.866737 2.980256\n-0.000000 -0.000000 5.960510\nZn Ga O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.875001 Zn\n0.500000 0.500000 0.000001 Ga\n0.500000 0.500000 0.500001 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500001 Ga\n0.738478 0.738479 0.738479 O\n0.261522 0.261522 0.715436 O\n0.261521 0.715436 0.261522 O\n0.715435 0.261522 0.261523 O\n0.738478 0.284565 0.738479 O\n0.284564 0.738479 0.738479 O\n0.261522 0.261522 0.261522 O\n0.738478 0.738479 0.284566 O\n",
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"elements": [
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"volume": 149.7391433903768,
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"formula_full": "Zn2 Ga4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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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",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Pd-Zn",
"density": 0.7838016063162042,
"density_atomic": 0.00542591197312597,
"volume": 737.2032609101701,
"volume_molar": 110.98854514830126,
"formula_full": "Zn1 Ga1 Pd2",
"formula_reduced": "ZnGaPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6538460312500001,
"spacegroup": 71
},
{
"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,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Rh-Zn",
"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",
"energy_above_hull": 0.79694718125,
"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-90115",
"created_at": "2022-09-04T14:35:48.864210Z",
"updated_at": "2022-09-04T14:35:48.864235Z",
"structure_string": "Zn2 Ga2 S5\n1.0\n-1.869664 3.238352 -0.000000\n-3.739327 -0.000000 -0.000000\n-1.869664 1.079451 15.034906\nZn Ga S\n2 2 5\ndirect\n0.311441 0.311441 0.065678 Zn\n0.482475 0.482475 0.552574 Zn\n0.896435 0.896435 0.310695 Ga\n0.076343 0.076342 0.770972 Ga\n0.995010 0.995011 0.014967 S\n0.532332 0.532332 0.403003 S\n0.389788 0.389788 0.830634 S\n0.256390 0.256390 0.230828 S\n0.127783 0.127783 0.616649 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-S-Zn",
"density": 3.927297600697019,
"density_atomic": 0.04943383381689458,
"volume": 182.06154176381412,
"volume_molar": 12.182224794270082,
"formula_full": "Zn2 Ga2 S5",
"formula_reduced": "Zn2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 0.6380606055555557,
"spacegroup": 160
},
{
"id": "jvasp-90114",
"created_at": "2022-09-04T14:35:42.747144Z",
"updated_at": "2022-09-04T14:35:42.747170Z",
"structure_string": "Zn2 Ga2 S5\n1.0\n-3.193072 1.843521 -0.000000\n0.000000 3.687041 -0.000000\n-1.064358 1.843521 -15.135933\nZn Ga S\n2 2 5\ndirect\n0.866289 0.866289 0.401130 Zn\n0.133711 0.133710 0.598869 Zn\n0.724023 0.724022 0.827932 Ga\n0.275977 0.275977 0.172068 Ga\n0.500000 0.500000 0.500000 S\n0.772735 0.772734 0.681795 S\n0.227265 0.227265 0.318205 S\n0.631898 0.631898 0.104304 S\n0.368102 0.368101 0.895695 S\n",
"nsites": 9,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 4.012510236107099,
"density_atomic": 0.05050642563097404,
"volume": 178.195148192799,
"volume_molar": 11.923514057401055,
"formula_full": "Zn2 Ga2 S5",
"formula_reduced": "Zn2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 0.6374317166666668,
"spacegroup": 166
},
{
"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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],
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"density": 3.768009247573303,
"density_atomic": 0.04768334496254106,
"volume": 146.8017817436893,
"volume_molar": 12.629442763989932,
"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.7207464357142856,
"spacegroup": 121
},
{
"id": "jvasp-109649",
"created_at": "2022-09-04T14:38:27.843867Z",
"updated_at": "2022-09-04T14:38:27.843876Z",
"structure_string": "Zn2 Ga1 Se4\n1.0\n5.067794 -0.018907 -4.413418\n-1.062149 4.955274 -4.413418\n0.015342 0.018907 6.720161\nZn Ga Se\n2 1 4\ndirect\n0.249999 0.750000 0.499999 Zn\n0.749999 0.250000 0.499999 Zn\n0.000000 0.000000 0.000000 Ga\n0.847018 0.382121 -0.000002 Se\n0.382121 0.847018 -0.000001 Se\n0.617877 0.617878 0.464895 Se\n0.152981 0.152981 0.535104 Se\n",
"nsites": 7,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Se-Zn",
"density": 5.0596573816888055,
"density_atomic": 0.04130473094924671,
"volume": 169.4721122527409,
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"formula_full": "Zn2 Ga1 Se4",
"formula_reduced": "Zn2GaSe4",
"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",
"nsites": 7,
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"elements": [
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],
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"density": 5.043212020469674,
"density_atomic": 0.040829377805052,
"volume": 171.445179336871,
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"formula_full": "Zn1 Ga2 Se4",
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"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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"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-61342",
"created_at": "2022-09-04T14:35:57.870346Z",
"updated_at": "2022-09-04T14:35:57.870373Z",
"structure_string": "Zn2 Ge2 As4\n1.0\n5.746367 0.000091 -0.000925\n0.000017 5.746367 -0.000886\n-2.872386 -2.872460 5.683341\nZn Ge As\n2 2 4\ndirect\n0.000055 -0.000033 0.000003 Zn\n0.249967 0.750056 0.500002 Zn\n0.500012 0.499967 -0.000001 Ge\n0.749967 0.250012 0.499999 Ge\n0.875530 0.875017 0.249985 As\n0.374425 0.375027 0.250012 As\n0.625029 0.124424 0.750011 As\n0.125012 0.625530 0.749984 As\n",
"nsites": 8,
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],
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"density": 5.095510948135339,
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"volume": 187.638197596008,
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"formula_full": "Zn2 Ge2 As4",
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"formula_anonymous": "ABC2",
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}
]
}