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{
"id": "jvasp-3321",
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"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",
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{
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"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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{
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"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_atomic": 0.04768334496254106,
"volume": 146.8017817436893,
"volume_molar": 12.629442763989932,
"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"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",
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"volume": 147.8389195646464,
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"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"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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"volume": 55.127446753671144,
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"formula_full": "Zn1 Ga1 Rh2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104665",
"created_at": "2022-09-04T14:36:59.298920Z",
"updated_at": "2022-09-04T14:36:59.298931Z",
"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",
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"volume": 88.30859425569734,
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"formula_full": "Zn1 Ga1 P1 Se1",
"formula_reduced": "ZnGaPSe",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"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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"volume": 81.99326032119694,
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"formula_full": "Zn1 Ga1 P1 S1",
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"spacegroup": 160
},
{
"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,
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],
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"volume": 737.2032609101701,
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"formula_full": "Zn1 Ga1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"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",
"nsites": 5,
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"formula_full": "Zn1 Ga1 O3",
"formula_reduced": "ZnGaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"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",
"nsites": 14,
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"volume": 149.7391433903768,
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{
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"created_at": "2022-09-04T14:38:18.014773Z",
"updated_at": "2022-09-04T14:38:18.014792Z",
"structure_string": "Zn1 Ga1 Ni2\n1.0\n3.543290 -0.000000 2.045720\n1.181097 3.340646 2.045720\n-0.000000 -0.000000 4.091439\nZn Ga Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500001 0.500000 Ga\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750001 0.750000 Ni\n",
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{
"id": "jvasp-79073",
"created_at": "2022-09-04T14:36:36.408812Z",
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"structure_string": "Zn1 Ga1 Ir2\n1.0\n0.000000 3.042553 3.042553\n3.042553 0.000000 3.042553\n3.042553 3.042553 -0.000000\nZn Ga Ir\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Zn\n0.250001 0.250001 0.250001 Ga\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Zn1 Ga1 Ir2",
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}
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}