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{
"id": "jvasp-30581",
"created_at": "2022-09-04T14:37:16.115406Z",
"updated_at": "2022-09-04T14:37:16.115432Z",
"structure_string": "Zn1 Cr2 F12\n1.0\n5.247278 0.055137 0.061068\n5.884386 8.757020 0.093340\n2.959602 1.588399 4.069744\nZn Cr F\n1 2 12\ndirect\n0.000000 0.500000 -0.000000 Zn\n0.495054 0.236964 0.519907 Cr\n0.504947 0.763037 0.480093 Cr\n0.120269 0.206474 0.728947 F\n0.133309 0.703270 0.728719 F\n0.403324 0.364589 0.133648 F\n0.417946 0.864492 0.124225 F\n0.726939 0.064040 0.412682 F\n0.729839 0.566356 0.402768 F\n0.270161 0.433644 0.597232 F\n0.273062 0.935961 0.587317 F\n0.582054 0.135508 0.875775 F\n0.596676 0.635411 0.866352 F\n0.866691 0.296731 0.271280 F\n0.879732 0.793526 0.271052 F\n",
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"elements": [
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],
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"volume": 183.9117629144956,
"volume_molar": 7.3836168246056015,
"formula_full": "Zn1 Cr2 F12",
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{
"id": "jvasp-9963",
"created_at": "2022-09-04T14:37:17.007724Z",
"updated_at": "2022-09-04T14:37:17.007753Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n2.906133 0.000000 0.000000\n-1.453066 4.770809 -0.000000\n0.000000 0.000000 9.816549\nZn Cr O\n2 4 8\ndirect\n0.389836 0.779675 0.750000 Zn\n0.610162 0.220325 0.250000 Zn\n0.866906 0.733815 0.071443 Cr\n0.133092 0.266185 0.928557 Cr\n0.866906 0.733815 0.428557 Cr\n0.133092 0.266185 0.571443 Cr\n0.232333 0.464670 0.389249 O\n0.767664 0.535331 0.610751 O\n0.767664 0.535331 0.889249 O\n0.232333 0.464670 0.110751 O\n0.961890 0.923784 0.250000 O\n0.038108 0.076216 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
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"density": 5.695231176498815,
"density_atomic": 0.10286359086776847,
"volume": 136.10257897760007,
"volume_molar": 5.854492060015175,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.608732742857144,
"spacegroup": 63
},
{
"id": "jvasp-10054",
"created_at": "2022-09-04T14:38:11.395142Z",
"updated_at": "2022-09-04T14:38:11.395166Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.933672 -0.063047 0.025466\n2.912236 5.170234 0.025466\n2.969428 1.714400 4.849056\nZn Cr O\n2 4 8\ndirect\n0.125001 0.624999 0.625001 Zn\n0.625000 0.124999 0.625001 Zn\n0.000896 0.000896 0.999105 Cr\n0.249104 0.249103 0.250897 Cr\n0.625000 0.624999 0.125001 Cr\n0.625000 0.624999 0.625002 Cr\n0.384296 0.384295 0.375196 O\n0.408457 0.858329 0.366608 O\n0.384296 0.384295 0.856214 O\n0.858331 0.408455 0.366608 O\n0.391670 0.841542 0.883395 O\n0.841544 0.391668 0.883395 O\n0.865704 0.865702 0.393789 O\n0.865704 0.865702 0.874807 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.197916234183699,
"density_atomic": 0.09388140925417185,
"volume": 149.1243059858294,
"volume_molar": 6.414625438456967,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6191198857142863,
"spacegroup": 74
},
{
"id": "jvasp-10647",
"created_at": "2022-09-04T14:37:28.635830Z",
"updated_at": "2022-09-04T14:37:28.635859Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.938961 -0.003700 -0.002616\n2.966277 5.137741 -0.000000\n2.966277 1.712580 4.843909\nZn Cr O\n2 4 8\ndirect\n0.990024 0.003326 0.003325 Zn\n0.125186 0.624938 0.624938 Zn\n0.257925 0.247358 0.247358 Cr\n0.626765 0.121677 0.625778 Cr\n0.626766 0.625779 0.121676 Cr\n0.626766 0.625778 0.625778 Cr\n0.397139 0.372284 0.372284 O\n0.397139 0.372284 0.858292 O\n0.397140 0.858292 0.372284 O\n0.848906 0.383698 0.383697 O\n0.408147 0.863951 0.863951 O\n0.849370 0.408916 0.870857 O\n0.849370 0.870857 0.408916 O\n0.849370 0.870857 0.870857 O\n",
"nsites": 14,
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"elements": [
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"Cr",
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"chemical_system": "Cr-O-Zn",
"density": 5.241611268468488,
"density_atomic": 0.09467060077078149,
"volume": 147.8811783807848,
"volume_molar": 6.36115194259825,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6056170285714293,
"spacegroup": 160
},
{
"id": "jvasp-49551",
"created_at": "2022-09-04T14:37:15.077390Z",
"updated_at": "2022-09-04T14:37:15.077410Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n5.066235 0.000000 0.000000\n0.000000 5.856329 0.000000\n0.000000 0.000000 10.163358\nZn Cr O\n4 8 16\ndirect\n0.860409 0.500000 0.500000 Zn\n0.139592 0.000000 0.000000 Zn\n0.540351 0.500000 0.000000 Zn\n0.459650 0.000000 0.500000 Zn\n0.000000 0.750000 0.750000 Cr\n0.000000 0.250000 0.250000 Cr\n0.000000 0.750000 0.250000 Cr\n0.000000 0.250000 0.750000 Cr\n0.490227 0.500000 0.264207 Cr\n0.509774 0.000000 0.764207 Cr\n0.509774 0.000000 0.235793 Cr\n0.490227 0.500000 0.735793 Cr\n0.666066 0.752388 0.359029 O\n0.333935 0.252388 0.859029 O\n0.333935 0.747612 0.140971 O\n0.333935 0.747612 0.859029 O\n0.333935 0.252388 0.140971 O\n0.666066 0.247612 0.640971 O\n0.810163 0.500000 0.846548 O\n0.855114 0.000000 0.855968 O\n0.189838 0.000000 0.653452 O\n0.189838 0.000000 0.346548 O\n0.144887 0.500000 0.644032 O\n0.144887 0.500000 0.355968 O\n0.666066 0.247612 0.359029 O\n0.855114 0.000000 0.144032 O\n0.810163 0.500000 0.153452 O\n0.666066 0.752388 0.640971 O\n",
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],
"chemical_system": "Cr-O-Zn",
"density": 5.141143028465342,
"density_atomic": 0.0928560082433467,
"volume": 301.5421460571589,
"volume_molar": 6.485461602245322,
"formula_full": "Zn4 Cr8 O16",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.613161314285714,
"spacegroup": 59
},
{
"id": "jvasp-12247",
"created_at": "2022-09-04T14:38:06.619507Z",
"updated_at": "2022-09-04T14:38:06.619529Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.139208 0.000000 2.967123\n1.713069 4.845292 2.967123\n0.000000 0.000000 5.934246\nZn Cr O\n2 4 8\ndirect\n0.875001 0.875000 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.500000 0.500000 0.500000 Cr\n0.737946 0.737945 0.737945 O\n0.262055 0.262055 0.713837 O\n0.262055 0.713836 0.262054 O\n0.713837 0.262055 0.262054 O\n0.737946 0.286163 0.737945 O\n0.286164 0.737945 0.737945 O\n0.262055 0.262055 0.262055 O\n0.737946 0.737945 0.286163 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09474282710653552,
"volume": 147.76844250443796,
"volume_molar": 6.3563025760549445,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5863456000000005,
"spacegroup": 227
},
{
"id": "jvasp-10352",
"created_at": "2022-09-04T14:37:28.719258Z",
"updated_at": "2022-09-04T14:37:28.719281Z",
"structure_string": "Zn2 Cr4 O10\n1.0\n3.583366 0.000000 0.000000\n-1.791683 4.995542 -0.000000\n0.000000 0.000000 11.349427\nZn Cr O\n2 4 10\ndirect\n0.911723 0.823441 0.750000 Zn\n0.088280 0.176559 0.250000 Zn\n0.212884 0.425767 0.597412 Cr\n0.787119 0.574233 0.402588 Cr\n0.787119 0.574233 0.097413 Cr\n0.212884 0.425767 0.902589 Cr\n0.695589 0.391175 0.250000 O\n0.304414 0.608826 0.750000 O\n0.227906 0.455810 0.073898 O\n0.772098 0.544191 0.926102 O\n0.772098 0.544191 0.573898 O\n0.227906 0.455810 0.426101 O\n0.049485 0.098970 0.626378 O\n0.950516 0.901028 0.373622 O\n0.049485 0.098970 0.873622 O\n0.950516 0.901028 0.126379 O\n",
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],
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"density": 4.076849586964018,
"density_atomic": 0.07875393512392505,
"volume": 203.16445108200418,
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"formula_full": "Zn2 Cr4 O10",
"formula_reduced": "ZnCr2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"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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"Cr",
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"S"
],
"chemical_system": "Cr-S-Se-Zn",
"density": 4.753713811178267,
"density_atomic": 0.051192265088203216,
"volume": 273.47881512721284,
"volume_molar": 11.763770854100665,
"formula_full": "Zn2 Cr4 Se4 S4",
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"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-78983",
"created_at": "2022-09-04T14:37:16.081208Z",
"updated_at": "2022-09-04T14:37:16.081232Z",
"structure_string": "Zn1 Cr3\n1.0\n-0.000000 2.953560 2.953560\n2.953560 0.000000 2.953560\n2.953560 2.953560 0.000000\nZn Cr\n1 3\ndirect\n0.749999 0.749999 0.749999 Zn\n0.000000 0.000000 0.000000 Cr\n0.499999 0.499999 0.499999 Cr\n0.250000 0.250000 0.250000 Cr\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.07762338945088414,
"volume": 51.530859812956024,
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"formula_full": "Zn1 Cr3",
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"formula_anonymous": "AB3",
"energy_above_hull": 3.25908315,
"spacegroup": 225
},
{
"id": "jvasp-111482",
"created_at": "2022-09-04T14:38:40.790075Z",
"updated_at": "2022-09-04T14:38:40.790107Z",
"structure_string": "Zn1 Cr4 Cd1 Se8\n1.0\n6.552737 0.000000 3.783224\n2.184245 6.177979 3.783224\n0.000000 0.000000 7.566449\nZn Cr Cd Se\n1 4 1 8\ndirect\n0.500001 0.500000 0.499999 Zn\n0.623879 0.125374 0.125374 Cr\n0.125375 0.623878 0.125374 Cr\n0.125374 0.125374 0.623878 Cr\n0.125374 0.125374 0.125374 Cr\n0.750001 0.750000 0.749999 Cd\n0.329885 0.890038 0.890037 Se\n0.890039 0.329884 0.890037 Se\n0.890039 0.890038 0.329883 Se\n0.890039 0.890038 0.890037 Se\n0.906073 0.364642 0.364641 Se\n0.364643 0.906072 0.364641 Se\n0.364643 0.364642 0.906072 Se\n0.364643 0.364642 0.364642 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.515889818781945,
"density_atomic": 0.045705320773044796,
"volume": 306.31006988264375,
"volume_molar": 13.176016835990838,
"formula_full": "Zn1 Cr4 Cd1 Se8",
"formula_reduced": "ZnCr4CdSe8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.327101191666667,
"spacegroup": 216
},
{
"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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"elements": [
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"Se"
],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.597057292369471,
"density_atomic": 0.04871755987471884,
"volume": 287.3707147074307,
"volume_molar": 12.36133495907107,
"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.459569813095239,
"spacegroup": 216
},
{
"id": "jvasp-58196",
"created_at": "2022-09-04T14:37:05.396847Z",
"updated_at": "2022-09-04T14:37:05.396865Z",
"structure_string": "Zn2 Cr8 O12\n1.0\n2.942879 0.000000 0.000000\n-1.471440 4.927083 0.000000\n0.000000 -0.000000 15.200652\nZn Cr O\n2 8 12\ndirect\n0.651856 0.303714 0.750000 Zn\n0.348144 0.696285 0.250000 Zn\n0.865677 0.731356 0.045665 Cr\n0.399592 0.799184 0.636912 Cr\n0.134321 0.268642 0.954335 Cr\n0.600408 0.200816 0.363089 Cr\n0.865677 0.731356 0.454335 Cr\n0.134321 0.268642 0.545665 Cr\n0.600408 0.200816 0.136911 Cr\n0.399592 0.799184 0.863088 Cr\n0.778593 0.557188 0.578088 O\n0.221406 0.442813 0.421912 O\n0.221406 0.442813 0.078088 O\n0.778593 0.557188 0.921912 O\n0.037701 0.075401 0.659220 O\n0.499999 -0.000000 0.500000 O\n0.962299 0.924599 0.159220 O\n0.037701 0.075401 0.840781 O\n0.499999 -0.000000 0.000000 O\n0.297228 0.594455 0.750000 O\n0.962299 0.924599 0.340780 O\n0.702770 0.405543 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Zn",
"density": 5.565952445003902,
"density_atomic": 0.09981554447023008,
"volume": 220.40655207327436,
"volume_molar": 6.03326945914331,
"formula_full": "Zn2 Cr8 O12",
"formula_reduced": "ZnCr4O6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 3.372591909090909,
"spacegroup": 63
}
]
}