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{
"id": "jvasp-111756",
"created_at": "2022-09-04T14:38:41.284919Z",
"updated_at": "2022-09-04T14:38:41.284944Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n6.414800 -0.000000 3.703587\n2.138267 6.047932 3.703587\n-0.000000 -0.000000 7.407173\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.631116 0.122961 0.122961 Cr\n0.122961 0.631115 0.122961 Cr\n0.122961 0.122961 0.631115 Cr\n0.122961 0.122961 0.122961 Cr\n0.750000 0.750000 0.750000 Cu\n0.351570 0.882810 0.882810 Se\n0.882810 0.351569 0.882810 Se\n0.882811 0.882810 0.351570 Se\n0.882811 0.882810 0.882810 Se\n0.905039 0.364987 0.364987 Se\n0.364987 0.905039 0.364987 Se\n0.364987 0.364987 0.905039 Se\n0.364987 0.364987 0.364987 Se\n",
"nsites": 14,
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],
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"formula_full": "Zn1 Cr4 Cu1 Se8",
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{
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"updated_at": "2022-09-04T14:38:27.100871Z",
"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.690611 -0.000000 0.000000\n0.000000 5.690611 0.000000\n0.000000 -0.000000 5.690611\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.248047 0.248047 0.248047 Se\n0.751952 0.751952 0.248047 Se\n0.248047 0.751952 0.751952 Se\n0.751952 0.248047 0.751952 Se\n",
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"volume": 184.27936076411754,
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"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"S",
"F"
],
"chemical_system": "Cr-F-S-Zn",
"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
"volume_molar": 9.564383134718586,
"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-112339",
"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.753713811178267,
"density_atomic": 0.051192265088203216,
"volume": 273.47881512721284,
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"formula_full": "Zn2 Cr4 Se4 S4",
"formula_reduced": "ZnCr2(SeS)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 216
},
{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.839723528055495,
"density_atomic": 0.0857778726443719,
"volume": 233.16036389615746,
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"formula_full": "Zn2 Cr2 Si4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09368091348986521,
"volume": 170.79252756999372,
"volume_molar": 6.428354011141769,
"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-10040",
"created_at": "2022-09-04T14:38:08.516875Z",
"updated_at": "2022-09-04T14:38:08.516900Z",
"structure_string": "Zn2 Cr1 W1 O6\n1.0\n5.203279 0.017974 0.009529\n2.585946 4.515298 0.002246\n2.587857 1.513598 4.596635\nZn Cr W O\n2 1 1 6\ndirect\n0.768775 0.752142 0.741606 Zn\n0.235689 0.218958 0.341026 Zn\n0.518413 0.501746 0.492745 Cr\n0.014563 0.997905 0.004269 W\n0.136034 0.770789 0.732985 O\n0.902242 0.247552 0.238228 O\n0.643305 0.885552 0.238174 O\n0.787406 0.374834 0.733047 O\n0.264261 0.626625 0.238173 O\n0.391491 0.119397 0.732997 O\n",
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],
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"spacegroup": 146
},
{
"id": "jvasp-9780",
"created_at": "2022-09-04T14:37:07.285263Z",
"updated_at": "2022-09-04T14:37:07.285281Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143751 0.020185 -0.048735\n2.030860 4.955546 0.030067\n-0.373354 -2.403550 -6.311038\nZn Cu As O\n2 1 2 8\ndirect\n0.766406 0.265736 0.815858 Zn\n0.233593 0.734264 0.184142 Zn\n0.499999 0.500000 0.500000 Cu\n0.134270 0.860662 0.725022 As\n0.865729 0.139338 0.274977 As\n0.731869 0.294105 0.509604 O\n0.268130 0.705895 0.490395 O\n0.634231 0.797597 0.147672 O\n0.365768 0.202403 0.852327 O\n0.909610 0.348063 0.121894 O\n0.813986 0.873384 0.666714 O\n0.186012 0.126616 0.333285 O\n0.090389 0.651937 0.878105 O\n",
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],
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"volume": 160.9034319182387,
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"formula_full": "Zn2 Cu1 As2 O8",
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"spacegroup": 2
},
{
"id": "jvasp-11611",
"created_at": "2022-09-04T14:37:20.124959Z",
"updated_at": "2022-09-04T14:37:20.124982Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143490 0.019907 -0.049064\n2.030823 4.955688 0.030423\n-0.373850 -2.403410 -6.311256\nZn Cu As O\n2 1 2 8\ndirect\n0.766384 0.265737 0.815883 Zn\n0.233617 0.734264 0.184117 Zn\n0.500001 0.500001 0.500000 Cu\n0.134245 0.860615 0.725013 As\n0.865756 0.139386 0.274987 As\n0.731834 0.294088 0.509619 O\n0.268167 0.705913 0.490381 O\n0.634281 0.797647 0.147645 O\n0.365720 0.202354 0.852355 O\n0.909591 0.348129 0.121937 O\n0.813970 0.873367 0.666726 O\n0.186031 0.126634 0.333274 O\n0.090410 0.651872 0.878063 O\n",
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"formula_full": "Zn2 Cu1 As2 O8",
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{
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"created_at": "2022-09-04T14:37:28.584889Z",
"updated_at": "2022-09-04T14:37:28.584923Z",
"structure_string": "Zn2 Cu2 Ge4 O12\n1.0\n5.098079 -0.100326 1.033371\n1.224340 6.629853 0.574927\n-0.163011 -0.127959 6.763251\nZn Cu Ge O\n2 2 4 12\ndirect\n0.750000 0.264963 0.735036 Zn\n0.250000 0.735036 0.264964 Zn\n0.750000 0.904996 0.095003 Cu\n0.250000 0.095003 0.904997 Cu\n0.787436 0.392831 0.206639 Ge\n0.712565 0.793360 0.607169 Ge\n0.212565 0.607168 0.793361 Ge\n0.287436 0.206639 0.392831 Ge\n0.622678 0.976937 0.796287 O\n0.877323 0.203713 0.023062 O\n0.615289 0.624940 0.137217 O\n0.884712 0.862783 0.375059 O\n0.384712 0.375058 0.862784 O\n0.911325 0.573475 0.707718 O\n0.088675 0.426524 0.292283 O\n0.411325 0.707717 0.573476 O\n0.122678 0.796286 0.976938 O\n0.588675 0.292282 0.426524 O\n0.115289 0.137216 0.624941 O\n0.377323 0.023062 0.203713 O\n",
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],
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"formula_full": "Zn2 Cu2 Ge4 O12",
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},
{
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"created_at": "2022-09-04T14:36:42.934432Z",
"updated_at": "2022-09-04T14:36:42.934468Z",
"structure_string": "Zn1 Cu2 Ge1 S4\n1.0\n4.859781 -0.000000 -2.201939\n-0.997687 4.756269 -2.201939\n0.044466 0.054762 6.561988\nZn Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Ge\n0.870639 0.870640 0.254843 S\n0.615797 0.129360 0.745157 S\n0.384204 0.384203 0.254843 S\n0.129360 0.615797 0.745157 S\n",
"nsites": 8,
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],
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"density": 4.273887950479288,
"density_atomic": 0.05233937857636086,
"volume": 152.84858585640924,
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"formula_full": "Zn1 Cu2 Ge1 S4",
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"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.8033296562499999,
"spacegroup": 121
},
{
"id": "jvasp-2493",
"created_at": "2022-09-04T14:36:54.276056Z",
"updated_at": "2022-09-04T14:36:54.276080Z",
"structure_string": "Zn1 Cu2 Ge1 S4\n1.0\n4.859631 0.000000 -2.201872\n-0.997655 4.756122 -2.201872\n0.044568 0.054886 6.562012\nZn Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.249999 0.750000 0.500000 Cu\n0.499999 0.500000 -0.000000 Ge\n0.870635 0.870636 0.254837 S\n0.615800 0.129365 0.745164 S\n0.384199 0.384200 0.254837 S\n0.129364 0.615801 0.745163 S\n",
"nsites": 8,
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],
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"volume": 152.8423667317585,
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"formula_full": "Zn1 Cu2 Ge1 S4",
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}
]
}