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{
"id": "jvasp-20974",
"created_at": "2022-09-04T14:38:30.637010Z",
"updated_at": "2022-09-04T14:38:30.637040Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.134219 -0.000000 3.541592\n2.044740 5.783396 3.541592\n0.000000 0.000000 7.083186\nZn Cr S\n2 4 8\ndirect\n0.875000 0.875001 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.739771 0.280685 0.739771 S\n0.739771 0.739772 0.739771 S\n0.260229 0.260229 0.719315 S\n0.260229 0.719315 0.260228 S\n0.260229 0.260229 0.260229 S\n0.739771 0.739772 0.280685 S\n0.280685 0.739772 0.739771 S\n0.719315 0.260229 0.260228 S\n",
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{
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"structure_string": "Zn4 Cr4 O16\n1.0\n5.004199 4.599764 -0.018242\n-5.004199 4.599764 0.018242\n-1.632005 0.000000 6.593858\nZn Cr O\n4 4 16\ndirect\n0.205446 0.794553 0.864163 Zn\n0.181670 0.181671 0.500000 Zn\n0.818328 0.818329 0.500000 Zn\n0.794553 0.205446 0.135837 Zn\n0.275776 0.724223 0.411139 Cr\n0.255078 0.255078 -0.000000 Cr\n0.744921 0.744921 -0.000000 Cr\n0.724223 0.275777 0.588862 Cr\n0.487305 0.218962 0.107052 O\n0.781037 0.512694 0.107052 O\n0.784863 0.513090 0.520584 O\n0.486909 0.215136 0.520584 O\n0.110585 0.199316 0.184531 O\n0.800683 0.889414 0.184531 O\n0.199316 0.110586 0.815469 O\n0.218962 0.487305 0.892948 O\n0.513090 0.784864 0.479416 O\n0.215135 0.486909 0.479416 O\n0.786975 0.213025 0.835196 O\n0.512694 0.781038 0.892948 O\n0.213024 0.786975 0.164805 O\n0.142653 0.857346 0.537069 O\n0.889414 0.800683 0.815469 O\n0.857346 0.142654 0.462931 O\n",
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"formula_full": "Zn4 Cr4 O16",
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"spacegroup": 12
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{
"id": "jvasp-116734",
"created_at": "2022-09-04T14:38:44.890271Z",
"updated_at": "2022-09-04T14:38:44.890290Z",
"structure_string": "Zn4 Cr4 N8\n1.0\n5.529221 -0.000000 0.000000\n0.000000 6.354600 0.000000\n-0.000000 -0.000000 5.212939\nZn Cr N\n4 4 8\ndirect\n0.588752 0.877983 0.001320 Zn\n0.411248 0.122017 0.501320 Zn\n0.911248 0.377983 0.501320 Zn\n0.088752 0.622017 0.001320 Zn\n0.575184 0.373311 0.998447 Cr\n0.424816 0.626689 0.498447 Cr\n0.924815 0.873311 0.498447 Cr\n0.075184 0.126689 0.998447 Cr\n0.566195 0.389219 0.355642 N\n0.433805 0.610781 0.855643 N\n0.933805 0.889219 0.855643 N\n0.066195 0.110781 0.355642 N\n0.602312 0.860126 0.394591 N\n0.397688 0.139874 0.894591 N\n0.897688 0.360126 0.894591 N\n0.102312 0.639874 0.394591 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-N-Zn",
"density": 5.273439150783844,
"density_atomic": 0.0873544779138551,
"volume": 183.16176093203202,
"volume_molar": 6.893911913638536,
"formula_full": "Zn4 Cr4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-8335",
"created_at": "2022-09-04T14:36:47.229992Z",
"updated_at": "2022-09-04T14:36:47.230012Z",
"structure_string": "Zn1 Cr2 N2\n1.0\n3.673761 0.000000 0.000000\n0.000000 3.673798 0.000000\n0.000000 0.000000 5.343783\nZn Cr N\n1 2 2\ndirect\n0.000000 0.000000 0.249989 Zn\n0.500000 0.500000 0.000578 Cr\n0.500000 0.500000 0.499414 Cr\n0.500000 0.000000 0.483617 N\n0.000000 0.500000 0.016401 N\n",
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"elements": [
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"density_atomic": 0.06932582036192782,
"volume": 72.12319989718993,
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"formula_anonymous": "AB2C2",
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"spacegroup": 115
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{
"id": "jvasp-8824",
"created_at": "2022-09-04T14:37:06.533459Z",
"updated_at": "2022-09-04T14:37:06.533479Z",
"structure_string": "Zn1 Cr1 F6\n1.0\n5.323259 0.068403 0.047161\n2.994759 4.401497 0.047160\n2.994759 1.609310 4.097014\nZn Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500000 0.499999 Cr\n0.122511 0.406371 0.733642 F\n0.406371 0.733644 0.122510 F\n0.733644 0.122510 0.406370 F\n0.266357 0.877490 0.593629 F\n0.593630 0.266357 0.877489 F\n0.877490 0.593630 0.266356 F\n",
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"density_atomic": 0.08477600771657785,
"volume": 94.36632150390362,
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"formula_full": "Zn1 Cr1 F6",
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"formula_anonymous": "ABC6",
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{
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"created_at": "2022-09-04T14:37:01.504693Z",
"updated_at": "2022-09-04T14:37:01.504720Z",
"structure_string": "Zn1 Cr1 F6\n1.0\n5.330498 0.060956 0.042027\n2.992543 4.411644 0.042026\n2.992543 1.608120 4.108323\nZn Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.499999 0.500000 0.500001 Cr\n0.124906 0.403946 0.733697 F\n0.403945 0.733696 0.124907 F\n0.733696 0.124907 0.403946 F\n0.266302 0.875093 0.596055 F\n0.596053 0.266303 0.875094 F\n0.875093 0.596054 0.266304 F\n",
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"volume": 95.15779983487427,
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"formula_full": "Zn1 Cr1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-11301",
"created_at": "2022-09-04T14:36:32.061159Z",
"updated_at": "2022-09-04T14:36:32.061188Z",
"structure_string": "Zn2 Cr2 F10\n1.0\n4.874527 0.100969 -1.835433\n-1.959299 4.774063 -0.713781\n-0.054825 -0.059000 7.427398\nZn Cr F\n2 2 10\ndirect\n0.269460 0.519459 0.750001 Zn\n0.730541 0.480540 0.250001 Zn\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.500001 Cr\n0.346884 0.096883 0.250000 F\n0.653118 0.903116 0.750001 F\n0.548732 0.692826 0.362443 F\n0.830384 0.186290 0.137559 F\n0.769959 0.664761 0.031773 F\n0.132989 0.738186 0.468228 F\n0.230043 0.335239 0.968228 F\n0.867013 0.261814 0.531773 F\n0.169617 0.813710 0.862443 F\n0.451269 0.307173 0.637559 F\n",
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"density_atomic": 0.0807285665173746,
"volume": 173.42064406639605,
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"formula_full": "Zn2 Cr2 F10",
"formula_reduced": "ZnCrF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
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{
"id": "jvasp-108609",
"created_at": "2022-09-04T14:38:27.100852Z",
"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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"density": 5.621802985672384,
"density_atomic": 0.04883889309514286,
"volume": 184.27936076411754,
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"formula_full": "Zn1 Cr1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 215
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{
"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",
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"volume": 220.40655207327436,
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"formula_full": "Zn2 Cr8 O12",
"formula_reduced": "ZnCr4O6",
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"spacegroup": 63
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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",
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"formula_full": "Zn1 Cr4 Cu1 Se8",
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{
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"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",
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],
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"volume": 306.31006988264375,
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"formula_full": "Zn1 Cr4 Cd1 Se8",
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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",
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"elements": [
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"density": 7.1343437160605525,
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"volume": 51.530859812956024,
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"formula_full": "Zn1 Cr3",
"formula_reduced": "ZnCr3",
"formula_anonymous": "AB3",
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"spacegroup": 225
}
]
}