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{
"id": "jvasp-10853",
"created_at": "2022-09-04T14:37:06.562431Z",
"updated_at": "2022-09-04T14:37:06.562468Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.949221 -0.011323 -0.026617\n2.964805 5.157838 -0.026617\n2.949609 1.702958 4.816693\nZn Fe O\n2 4 8\ndirect\n-0.000000 0.500001 0.499999 Zn\n0.500000 0.000001 0.499999 Zn\n0.128713 0.128713 0.121287 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500001 0.499999 Fe\n0.871286 0.871289 0.878711 Fe\n0.265858 0.265859 0.240026 O\n0.265859 0.265860 0.728255 O\n0.267576 0.743117 0.244653 O\n0.743116 0.267577 0.244653 O\n0.256883 0.732425 0.755345 O\n0.732424 0.256885 0.755345 O\n0.734141 0.734143 0.271743 O\n0.734141 0.734143 0.759972 O\n",
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{
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"structure_string": "Zn2 Fe4 O8\n1.0\n5.776870 -0.002268 -0.001757\n-2.885553 5.003640 -0.001136\n-2.887003 -1.664117 4.718120\nZn Fe O\n2 4 8\ndirect\n0.749997 0.874998 0.125001 Zn\n0.250003 0.125000 0.874997 Zn\n0.500000 -0.000001 0.500000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.499999 0.499999 Fe\n-0.000000 0.499999 0.500000 Fe\n0.526787 0.263388 0.290090 O\n0.973208 0.263306 0.736590 O\n0.526798 0.263404 0.736696 O\n0.026797 0.290095 0.263390 O\n0.473201 0.736594 0.263302 O\n0.026791 0.736693 0.263409 O\n0.973202 0.709903 0.736609 O\n0.473212 0.736611 0.709908 O\n",
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{
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"created_at": "2022-09-04T14:36:59.519674Z",
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"structure_string": "Zn2 Fe4 S8\n1.0\n6.056659 -0.000000 -3.179823\n-1.669447 5.822034 -3.179823\n-0.279618 -0.371066 6.825425\nZn Fe S\n2 4 8\ndirect\n0.374999 0.624999 0.750000 Zn\n0.625000 0.375000 0.250000 Zn\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.763810 0.791350 0.527620 S\n0.763730 0.236189 0.972381 S\n0.208649 0.236189 0.972381 S\n0.236189 0.208649 0.472381 S\n0.236189 0.763730 0.472380 S\n0.236268 0.763810 0.027620 S\n0.763810 0.236269 0.527620 S\n0.791350 0.763810 0.027620 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.061841321544314626,
"volume": 226.38584768871402,
"volume_molar": 9.738053148952545,
"formula_full": "Zn2 Fe4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-106296",
"created_at": "2022-09-04T14:37:47.987724Z",
"updated_at": "2022-09-04T14:37:47.987756Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n5.320239 -0.011771 -4.575674\n-1.127997 5.199299 -4.575674\n0.009513 0.011771 7.017238\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.892481 0.364958 0.000001 Se\n0.364957 0.892481 0.000001 Se\n0.635042 0.635042 0.527524 Se\n0.107519 0.107519 0.472477 Se\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Ga-Se-Zn",
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"density_atomic": 0.04111242344104558,
"volume": 194.58838303394705,
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"formula_full": "Zn2 Ga1 Ag1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-105342",
"created_at": "2022-09-04T14:37:13.558421Z",
"updated_at": "2022-09-04T14:37:13.558450Z",
"structure_string": "Zn2 Ga1 Cu1 Se4\n1.0\n5.195031 -0.005353 -4.616770\n-1.051427 5.087522 -4.616770\n0.004364 0.005353 6.950029\nZn Ga Cu Se\n2 1 1 4\ndirect\n0.749999 0.250000 0.500000 Zn\n0.249999 0.750000 0.499999 Zn\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.125587 0.125588 0.496315 Se\n0.874412 0.370728 0.000000 Se\n0.629272 0.629273 0.503684 Se\n0.370727 0.874412 -0.000000 Se\n",
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"formula_full": "Zn2 Ga1 Cu1 Se4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-110121",
"created_at": "2022-09-04T14:38:05.848929Z",
"updated_at": "2022-09-04T14:38:05.848956Z",
"structure_string": "Zn2 Ga1 Cu1 Se4\n1.0\n4.016557 0.005590 12.750041\n1.965435 3.502831 12.750041\n0.009531 0.005590 13.367729\nZn Ga Cu Se\n2 1 1 4\ndirect\n0.497072 0.497071 0.497070 Zn\n0.746445 0.746443 0.746442 Zn\n0.249978 0.249977 0.249977 Ga\n0.007246 0.007246 0.007246 Cu\n0.941352 0.941351 0.941349 Se\n0.186752 0.186752 0.186751 Se\n0.436025 0.436024 0.436023 Se\n0.685137 0.685136 0.685135 Se\n",
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"spacegroup": 160
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{
"id": "jvasp-103030",
"created_at": "2022-09-04T14:36:32.511160Z",
"updated_at": "2022-09-04T14:36:32.511180Z",
"structure_string": "Zn2 Ga1 Cu1 Te4\n1.0\n5.594157 0.004401 -4.984575\n-1.121645 5.480559 -4.984575\n-0.003589 -0.004401 7.492701\nZn Ga Cu Te\n2 1 1 4\ndirect\n0.750000 0.250000 0.500001 Zn\n0.250001 0.750000 0.500001 Zn\n0.500001 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.367781 0.367780 0.489896 Te\n0.122115 0.632220 0.000001 Te\n0.877887 0.877885 0.510107 Te\n0.632220 0.122114 0.000001 Te\n",
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{
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"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",
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{
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"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",
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{
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"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",
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{
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"created_at": "2022-09-04T14:37:07.586261Z",
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"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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"id": "jvasp-105953",
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"structure_string": "Zn2 Ge1 S3\n1.0\n3.844483 -0.000000 0.000000\n-1.922241 3.329420 -0.000000\n-0.000000 0.000000 10.536268\nZn Ge S\n2 1 3\ndirect\n0.666667 0.333333 0.352370 Zn\n0.333333 0.666667 0.648825 Zn\n0.000000 0.000000 0.001378 Ge\n0.000000 0.000000 0.283557 S\n0.666667 0.333333 0.583482 S\n0.333333 0.666667 0.880389 S\n",
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}
]
}