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{
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{
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"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.304803 -0.000000 0.000000\n0.000000 7.388706 0.000000\n-0.000000 -0.000000 10.541513\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.596578 0.304253 Ba\n0.250000 0.403422 0.695747 Ba\n0.250000 0.096578 0.195747 Ba\n0.750000 0.903423 0.804252 Ba\n0.250000 0.951226 0.543246 V\n0.250000 0.548775 0.043246 V\n0.750000 0.048775 0.456754 V\n0.750000 0.451226 0.956753 V\n0.250000 0.075231 0.896080 Cl\n0.750000 0.575232 0.603919 Cl\n0.750000 0.924769 0.103920 Cl\n0.250000 0.424769 0.396080 Cl\n0.250000 0.783741 0.646014 O\n0.991993 0.404149 0.093642 O\n0.491993 0.904149 0.406358 O\n0.508006 0.095852 0.593642 O\n0.008007 0.904149 0.406358 O\n0.750000 0.283741 0.853986 O\n0.250000 0.716259 0.146014 O\n0.491993 0.595852 0.906358 O\n0.508006 0.404149 0.093642 O\n0.991993 0.095852 0.593642 O\n0.750000 0.216259 0.353986 O\n0.008007 0.595852 0.906358 O\n",
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{
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"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
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"structure_string": "Tb4 Mo4 O16 F4\n1.0\n12.328053 0.000000 0.000000\n-0.000000 4.810471 2.045614\n-0.000000 -0.005842 6.699575\nTb Mo O F\n4 4 16 4\ndirect\n0.551286 0.638501 0.699983 Tb\n0.448713 0.361500 0.300015 Tb\n0.948713 0.638501 0.199984 Tb\n0.051286 0.361500 0.800015 Tb\n0.143964 0.075747 0.371464 Mo\n0.356036 0.075747 0.871464 Mo\n0.856036 0.924253 0.628534 Mo\n0.643964 0.924253 0.128535 Mo\n0.434209 0.306224 0.961694 O\n0.654838 0.238979 0.907319 O\n0.277016 0.189770 0.293349 O\n0.934209 0.693777 0.538305 O\n0.930450 0.995162 0.835771 O\n0.569550 0.995162 0.335771 O\n0.845162 0.238979 0.407319 O\n0.565791 0.693777 0.038305 O\n0.722984 0.810231 0.706649 O\n0.154838 0.761021 0.592679 O\n0.222984 0.189770 0.793349 O\n0.777016 0.810230 0.206650 O\n0.065791 0.306223 0.461694 O\n0.345162 0.761021 0.092680 O\n0.430450 0.004839 0.664227 O\n0.069550 0.004838 0.164227 O\n0.900076 0.449995 0.964751 F\n0.400076 0.550005 0.535247 F\n0.099924 0.550005 0.035248 F\n0.599923 0.449995 0.464751 F\n",
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"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
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"structure_string": "Co2 C4 O12\n1.0\n7.519184 0.000000 0.000000\n-0.000000 4.299519 2.115381\n0.000000 0.061589 6.189928\nCo C O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.272700 0.103072 0.121907 C\n0.227299 0.103072 0.621907 C\n0.772700 0.896928 0.378093 C\n0.727299 0.896928 0.878093 C\n0.262089 0.846278 0.608842 O\n0.762089 0.153723 0.891159 O\n0.073347 0.168108 0.681671 O\n0.358781 0.297687 0.556186 O\n0.641218 0.702313 0.443814 O\n0.737910 0.153723 0.391158 O\n0.237910 0.846278 0.108842 O\n0.573346 0.831893 0.818329 O\n0.426653 0.168108 0.181671 O\n0.141219 0.297687 0.056185 O\n0.926653 0.831892 0.318329 O\n0.858781 0.702314 0.943815 O\n",
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"structure_string": "Li3 V4 Sn1 O12\n1.0\n5.045633 0.004329 0.026302\n0.026177 5.347863 0.470498\n-0.031332 -0.012272 7.405841\nLi V Sn O\n3 4 1 12\ndirect\n0.501311 0.933934 0.211865 Li\n0.995759 0.425158 0.211579 Li\n0.502091 0.940527 0.720400 Li\n0.985394 0.977724 0.010866 V\n0.509157 0.522614 0.485478 V\n0.013582 0.008403 0.484226 V\n0.483389 0.493515 0.017461 V\n0.000641 0.422929 0.717149 Sn\n0.313164 0.224442 0.079918 O\n0.184476 0.339478 0.461820 O\n0.820134 0.349415 0.961522 O\n0.373592 0.544378 0.766647 O\n0.618708 0.538768 0.260091 O\n0.883050 0.028640 0.258995 O\n0.804197 0.722604 0.583770 O\n0.689330 0.843110 0.959431 O\n0.121441 0.044788 0.772137 O\n0.701891 0.230262 0.580601 O\n0.194348 0.718800 0.073537 O\n0.304347 0.831312 0.452903 O\n",
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"created_at": "2022-09-04T14:38:53.502879Z",
"updated_at": "2022-09-04T14:38:53.502899Z",
"structure_string": "Ti2 V2 O8\n1.0\n3.776942 0.000030 0.013331\n-0.000087 9.454778 -0.000084\n-0.013504 0.000032 3.776982\nTi V O\n2 2 8\ndirect\n0.000001 0.750002 0.500000 Ti\n0.500001 0.250004 -0.000000 Ti\n0.499998 0.499996 0.500000 V\n0.999998 0.000000 0.000001 V\n-0.000001 0.963348 0.500001 O\n0.499999 0.463338 0.000000 O\n-0.000000 0.536660 0.500000 O\n0.500000 0.036650 0.000000 O\n0.500000 0.293737 0.499999 O\n-0.000000 0.793740 0.000001 O\n0.000000 0.206260 -0.000001 O\n0.500000 0.706263 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 4.008738422812374,
"density_atomic": 0.08896910027525697,
"volume": 134.87828878648668,
"volume_molar": 6.7688003378346036,
"formula_full": "Ti2 V2 O8",
"formula_reduced": "TiVO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.8199260888888897,
"spacegroup": 119
}
]
}