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{
"id": "jvasp-57138",
"created_at": "2022-09-04T14:38:34.713998Z",
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"structure_string": "Si8 O16\n1.0\n6.606101 0.000000 0.000000\n0.000000 6.606101 0.000000\n0.000000 -0.000000 8.147309\nSi O\n8 16\ndirect\n0.239825 0.463282 0.402674 Si\n0.239825 0.536718 0.902674 Si\n0.463282 0.760175 0.597327 Si\n0.536718 0.239825 0.597327 Si\n0.536718 0.760175 0.097327 Si\n0.760175 0.463282 0.902674 Si\n0.463282 0.239825 0.097327 Si\n0.760175 0.536718 0.402674 Si\n0.333695 0.692749 0.432195 O\n0.000000 0.500000 0.381908 O\n0.500000 0.000000 0.118092 O\n0.670054 0.329946 0.750000 O\n0.329946 0.329946 0.250000 O\n0.333695 0.307250 0.932195 O\n0.307250 0.333695 0.567805 O\n0.000000 0.500000 0.881908 O\n0.670054 0.670054 0.250000 O\n0.666305 0.692749 0.932195 O\n0.692749 0.333695 0.067805 O\n0.307250 0.666305 0.067805 O\n0.692749 0.666305 0.567805 O\n0.329946 0.670054 0.750000 O\n0.666305 0.307250 0.432195 O\n0.500000 0.000000 0.618092 O\n",
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{
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"structure_string": "Ba4 Pd4 Cl16\n1.0\n6.882565 0.000000 0.000000\n0.000000 7.487739 0.000000\n0.000000 0.000000 12.604766\nBa Pd Cl\n4 4 16\ndirect\n0.500000 0.750000 0.147849 Ba\n0.000000 0.250000 0.352152 Ba\n0.500000 0.250000 0.852152 Ba\n0.000000 0.750000 0.647849 Ba\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.705245 0.891965 0.935357 Cl\n0.205244 0.108035 0.564644 Cl\n0.205244 0.608035 0.435357 Cl\n0.705245 0.391965 0.064644 Cl\n0.294756 0.108035 0.064644 Cl\n0.794756 0.891965 0.435357 Cl\n0.890484 0.967820 0.173837 Cl\n0.109517 0.032180 0.826164 Cl\n0.609517 0.467820 0.326164 Cl\n0.109517 0.532180 0.173837 Cl\n0.294756 0.608035 0.935357 Cl\n0.609517 0.967820 0.673837 Cl\n0.390484 0.532180 0.673837 Cl\n0.890484 0.467820 0.826164 Cl\n0.390484 0.032180 0.326164 Cl\n0.794756 0.391965 0.564644 Cl\n",
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{
"id": "jvasp-55221",
"created_at": "2022-09-04T14:38:35.891306Z",
"updated_at": "2022-09-04T14:38:35.891341Z",
"structure_string": "Tb16 In4 Rh4\n1.0\n8.339008 -0.000000 4.814529\n2.779670 7.862092 4.814529\n-0.000000 -0.000000 9.629058\nTb In Rh\n16 4 4\ndirect\n0.810209 0.189791 0.810209 Tb\n0.437834 0.437834 0.062166 Tb\n0.810209 0.189791 0.189791 Tb\n0.650191 0.049427 0.650191 Tb\n0.437834 0.062166 0.062166 Tb\n0.062166 0.062166 0.437834 Tb\n0.650191 0.650191 0.049427 Tb\n0.810209 0.810209 0.189791 Tb\n0.062166 0.437834 0.437834 Tb\n0.650191 0.650191 0.650191 Tb\n0.437834 0.062166 0.437834 Tb\n0.062166 0.437834 0.062166 Tb\n0.049427 0.650191 0.650191 Tb\n0.189791 0.810209 0.189791 Tb\n0.189791 0.810209 0.810209 Tb\n0.189791 0.189791 0.810209 Tb\n0.416912 0.416912 0.416912 In\n0.416912 0.749264 0.416912 In\n0.749264 0.416912 0.416912 In\n0.416912 0.416912 0.749264 In\n0.857641 0.427079 0.857641 Rh\n0.427080 0.857640 0.857641 Rh\n0.857641 0.857640 0.857641 Rh\n0.857641 0.857640 0.427080 Rh\n",
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{
"id": "jvasp-111981",
"created_at": "2022-09-04T14:38:45.024012Z",
"updated_at": "2022-09-04T14:38:45.024040Z",
"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
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{
"id": "jvasp-112854",
"created_at": "2022-09-04T14:38:44.945465Z",
"updated_at": "2022-09-04T14:38:44.945491Z",
"structure_string": "Mn8 O4 F12\n1.0\n5.344509 -0.040426 1.966783\n1.696824 5.068156 1.966783\n-0.071522 -0.051069 10.472092\nMn O F\n8 4 12\ndirect\n0.263744 0.263744 0.017691 Mn\n0.879491 0.367572 0.749957 Mn\n0.120509 0.632427 0.250043 Mn\n0.736256 0.736256 0.982308 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.367573 0.879491 0.749957 Mn\n0.632427 0.120509 0.250043 Mn\n0.667533 0.667533 0.836933 O\n0.332467 0.332467 0.163067 O\n0.076308 0.076308 0.660425 O\n0.923692 0.923692 0.339574 O\n0.440484 0.440484 0.341617 F\n0.091287 0.597058 0.597963 F\n0.189657 0.189656 0.857226 F\n0.559516 0.559516 0.658382 F\n0.810343 0.810344 0.142774 F\n0.908713 0.402942 0.402036 F\n0.145725 0.656616 0.903801 F\n0.656616 0.145725 0.903801 F\n0.597058 0.091286 0.597963 F\n0.854275 0.343384 0.096198 F\n0.343384 0.854275 0.096198 F\n0.402942 0.908713 0.402036 F\n",
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{
"id": "jvasp-113178",
"created_at": "2022-09-04T14:38:44.964013Z",
"updated_at": "2022-09-04T14:38:44.964033Z",
"structure_string": "V4 Sb4 O16\n1.0\n5.608454 0.002932 0.219265\n1.745825 5.329735 0.219277\n-0.010057 -0.007374 9.094797\nV Sb O\n4 4 16\ndirect\n0.495878 0.495881 0.504130 V\n0.870884 0.870876 0.629121 V\n0.995877 0.995879 0.004129 V\n0.370883 0.370875 0.129120 V\n0.752033 0.752028 0.247968 Sb\n0.252034 0.252029 0.747967 Sb\n0.627032 0.627034 0.872967 Sb\n0.127033 0.127034 0.372966 Sb\n0.432680 0.815867 0.375739 O\n0.932678 0.315864 0.875737 O\n0.315850 0.932662 0.875727 O\n0.815853 0.432663 0.375729 O\n0.095052 0.095085 0.596525 O\n0.595050 0.595083 0.096526 O\n0.350901 0.350899 0.347354 O\n0.678526 0.075031 0.123222 O\n0.575034 0.178528 0.623227 O\n0.075032 0.678527 0.123225 O\n0.403478 0.403463 0.904934 O\n0.178528 0.575034 0.623223 O\n0.152646 0.152650 0.149097 O\n0.652647 0.652653 0.649098 O\n0.850899 0.850898 0.847355 O\n0.903480 0.903464 0.404934 O\n",
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{
"id": "jvasp-49223",
"created_at": "2022-09-04T14:38:35.902225Z",
"updated_at": "2022-09-04T14:38:35.902245Z",
"structure_string": "Na4 Si6 O14\n1.0\n4.874103 -0.000000 -0.000000\n-2.437051 4.401693 -0.965070\n-0.000000 0.033048 11.580026\nNa Si O\n4 6 14\ndirect\n0.852011 0.297334 0.184230 Na\n0.554677 0.702665 0.315770 Na\n0.147989 0.702665 0.815770 Na\n0.445322 0.297335 0.684230 Na\n0.171293 0.914314 0.114705 Si\n0.828707 0.085686 0.885295 Si\n0.743020 0.914314 0.614705 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 -0.000000 Si\n0.256979 0.085686 0.385295 Si\n0.925074 0.719234 0.629151 O\n0.205839 0.280766 0.870850 O\n0.643676 0.000000 0.750000 O\n0.316165 0.729860 0.033444 O\n0.586304 0.270139 0.466556 O\n0.683834 0.270139 0.966556 O\n0.413695 0.729861 0.533444 O\n0.003148 0.752834 0.410466 O\n0.250314 0.247166 0.089534 O\n0.996852 0.247166 0.589535 O\n0.749686 0.752834 0.910466 O\n0.356323 0.000000 0.250000 O\n0.794160 0.719234 0.129151 O\n0.074925 0.280766 0.370849 O\n",
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{
"id": "jvasp-29947",
"created_at": "2022-09-04T14:38:35.860496Z",
"updated_at": "2022-09-04T14:38:35.860532Z",
"structure_string": "Sn4 P4 O16\n1.0\n5.504213 0.000000 0.146749\n0.000000 7.376189 0.000000\n-0.191924 0.000000 7.220381\nSn P O\n4 4 16\ndirect\n0.249962 0.749887 0.249827 Sn\n0.749962 0.750113 0.749827 Sn\n0.250038 0.249887 0.250173 Sn\n0.750038 0.250113 0.750173 Sn\n0.249997 0.500410 0.662266 P\n0.750003 0.499590 0.337734 P\n0.250003 0.000410 0.837733 P\n0.749997 0.999590 0.162267 P\n0.749929 0.176665 0.050263 O\n0.009583 0.500500 0.783030 O\n0.750054 0.822612 0.050040 O\n0.749945 0.322612 0.449960 O\n0.250071 0.823335 0.949738 O\n0.249946 0.177388 0.949960 O\n0.509582 0.999501 0.283030 O\n0.990417 0.499501 0.216970 O\n0.249930 0.323335 0.550262 O\n0.509611 0.499567 0.216974 O\n0.750070 0.676665 0.449738 O\n0.009611 0.000433 0.716974 O\n0.490389 0.500433 0.783026 O\n0.250055 0.677388 0.550040 O\n0.990389 0.999567 0.283026 O\n0.490418 0.000500 0.716970 O\n",
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{
"id": "jvasp-55810",
"created_at": "2022-09-04T14:38:35.487023Z",
"updated_at": "2022-09-04T14:38:35.487039Z",
"structure_string": "Li2 In2 Mo4 O16\n1.0\n5.028899 0.000223 -0.083305\n-0.147688 7.389044 -1.410171\n0.000635 -0.019257 7.523828\nLi In Mo O\n2 2 4 16\ndirect\n0.750000 0.584705 0.415294 Li\n0.249999 0.415293 0.584706 Li\n0.250000 0.907525 0.092474 In\n0.749999 0.092474 0.907525 In\n0.249555 0.887776 0.572731 Mo\n0.250444 0.427269 0.112223 Mo\n0.750444 0.112222 0.427268 Mo\n0.749555 0.572730 0.887777 Mo\n0.043184 0.443972 0.831109 O\n0.956815 0.556026 0.168891 O\n0.543185 0.831108 0.443973 O\n0.567417 0.348208 0.947789 O\n0.932582 0.052211 0.651791 O\n0.432582 0.651791 0.052211 O\n0.067417 0.947788 0.348209 O\n0.409384 0.435869 0.318061 O\n0.612372 0.059558 0.188697 O\n0.112372 0.188698 0.059559 O\n0.387627 0.940440 0.811302 O\n0.909384 0.318061 0.435869 O\n0.590615 0.564130 0.681939 O\n0.456814 0.168891 0.556027 O\n0.090615 0.681938 0.564131 O\n0.887627 0.811301 0.940441 O\n",
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"formula_full": "Li2 In2 Mo4 O16",
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{
"id": "jvasp-19309",
"created_at": "2022-09-04T14:38:35.847697Z",
"updated_at": "2022-09-04T14:38:35.847746Z",
"structure_string": "Ca6 Co4 O14\n1.0\n5.233514 0.000000 -0.000000\n-0.000000 5.008305 -1.350909\n-0.000000 0.031499 10.076020\nCa Co O\n6 4 14\ndirect\n0.705283 0.757239 0.000000 Ca\n0.205284 0.242762 0.000000 Ca\n0.785988 0.565990 0.625916 Ca\n0.285989 0.434011 0.374084 Ca\n0.785988 0.940073 0.374084 Ca\n0.285989 0.059928 0.625916 Ca\n0.748631 0.346697 0.193358 Co\n0.248631 0.653305 0.806642 Co\n0.248631 0.846662 0.193358 Co\n0.748631 0.153339 0.806642 Co\n0.258027 0.681812 0.000000 O\n0.758026 0.318189 0.000000 O\n0.452029 0.131740 0.168738 O\n0.952029 0.868261 0.831263 O\n0.043965 0.562209 0.217485 O\n0.543965 0.437792 0.782515 O\n0.247730 0.983845 0.390434 O\n0.043965 0.344723 0.782515 O\n0.747730 0.406590 0.390434 O\n0.247730 0.593411 0.609566 O\n0.952029 0.036998 0.168738 O\n0.747730 0.016156 0.609566 O\n0.543965 0.655278 0.217485 O\n0.452029 0.963003 0.831263 O\n",
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{
"id": "jvasp-119525",
"created_at": "2022-09-04T14:38:34.854671Z",
"updated_at": "2022-09-04T14:38:34.854698Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n4.465804 0.011705 0.024019\n0.016842 5.275528 -0.652425\n-0.062247 0.050289 9.890723\nLi Co O F\n2 6 4 12\ndirect\n-0.000020 0.000003 0.000004 Li\n0.499982 -0.000017 0.499993 Li\n0.499997 0.499994 -0.000001 Co\n0.000001 0.500010 0.500001 Co\n0.017898 0.270891 0.755244 Co\n0.982102 0.729110 0.244752 Co\n0.483019 0.273379 0.253659 Co\n0.516985 0.726624 0.746343 Co\n0.815041 0.518181 0.673012 O\n0.321228 0.474524 0.823836 O\n0.678780 0.525463 0.176161 O\n0.184979 0.481837 0.326989 O\n0.707236 0.019492 0.683577 F\n0.199842 0.721700 0.068706 F\n0.689439 0.288429 0.421957 F\n0.310576 0.711577 0.578043 F\n0.800152 0.278292 0.931289 F\n0.300019 0.237213 0.076085 F\n0.810019 0.778021 0.435695 F\n0.189998 0.221998 0.564303 F\n0.699972 0.762787 0.923920 F\n0.786969 0.029372 0.177759 F\n0.292750 0.980520 0.316423 F\n0.213012 0.970613 0.822241 F\n",
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"chemical_system": "Co-F-Li-O",
"density": 4.696330891019278,
"density_atomic": 0.1029277863175753,
"volume": 233.17318732523745,
"volume_molar": 5.850840648043449,
"formula_full": "Li2 Co6 O4 F12",
"formula_reduced": "LiCo3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 1.31275261625,
"spacegroup": 2
},
{
"id": "jvasp-19306",
"created_at": "2022-09-04T14:38:35.916526Z",
"updated_at": "2022-09-04T14:38:35.916555Z",
"structure_string": "Zn6 Cr4 O14\n1.0\n5.098859 0.000000 0.000000\n-0.000000 4.923794 -1.328114\n0.000000 -0.077150 9.505162\nZn Cr O\n6 4 14\ndirect\n0.718596 0.744945 0.000000 Zn\n0.218596 0.255054 0.000000 Zn\n0.793545 0.571215 0.600896 Zn\n0.293545 0.428785 0.399104 Zn\n0.793545 0.970317 0.399104 Zn\n0.293545 0.029683 0.600896 Zn\n0.754105 0.352768 0.202961 Cr\n0.254105 0.647231 0.797039 Cr\n0.254105 0.850193 0.202962 Cr\n0.754105 0.149806 0.797039 Cr\n0.319426 0.637092 0.000000 O\n0.819426 0.362907 0.000000 O\n0.437090 0.148143 0.154170 O\n0.937090 0.851857 0.845830 O\n0.071806 0.552092 0.254243 O\n0.571806 0.447908 0.745757 O\n0.184445 0.054462 0.404093 O\n0.071806 0.297849 0.745757 O\n0.684445 0.349632 0.404094 O\n0.184445 0.650367 0.595907 O\n0.937090 0.006027 0.154170 O\n0.684445 0.945537 0.595907 O\n0.571806 0.702150 0.254243 O\n0.437090 -0.006026 0.845830 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.749397577745836,
"density_atomic": 0.10079307597351966,
"volume": 238.1115941565795,
"volume_molar": 5.974756402495481,
"formula_full": "Zn6 Cr4 O14",
"formula_reduced": "Zn3Cr2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.061978375,
"spacegroup": 36
}
]
}