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{
"id": "jvasp-112783",
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"structure_string": "Ca4 Cr8 O16\n1.0\n3.004031 -0.000006 0.000012\n0.000019 9.071385 0.000001\n-0.000043 -0.000008 10.640357\nCa Cr O\n4 8 16\ndirect\n0.750000 0.240342 0.340705 Ca\n0.250001 0.759657 0.659295 Ca\n0.750000 0.740342 0.159295 Ca\n0.250001 0.259657 0.840705 Ca\n0.250001 0.915675 0.398968 Cr\n0.750000 0.084323 0.601032 Cr\n0.750000 0.560162 0.387060 Cr\n0.250001 0.439837 0.612939 Cr\n0.750001 0.584323 0.898968 Cr\n0.250001 0.939837 0.887060 Cr\n0.750000 0.060162 0.112939 Cr\n0.250000 0.415676 0.101032 Cr\n0.750000 0.471030 0.214090 O\n0.250000 0.418958 0.426546 O\n0.750000 0.581041 0.573453 O\n0.250001 0.028969 0.714090 O\n0.750000 0.971030 0.285910 O\n0.250001 0.528969 0.785910 O\n0.250000 0.617205 0.024274 O\n0.250000 0.201515 0.161905 O\n0.250000 0.117205 0.475725 O\n0.750001 0.882794 0.524274 O\n0.250000 0.701515 0.338095 O\n0.750001 0.298484 0.661905 O\n0.750001 0.081041 0.926547 O\n0.750001 0.798484 0.838095 O\n0.750001 0.382794 0.975725 O\n0.250000 0.918958 0.073453 O\n",
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{
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"structure_string": "Ca4 Cr8 O16\n1.0\n5.163166 0.003133 -2.981200\n1.710079 11.067089 -2.981206\n0.000045 0.000015 5.962399\nCa Cr O\n4 8 16\ndirect\n0.991860 0.025353 0.008600 Ca\n0.491796 0.525354 0.508569 Ca\n0.318265 0.045459 0.681855 Ca\n0.818244 0.545458 0.181844 Ca\n0.060055 0.800149 0.430104 Cr\n0.069835 0.300159 0.930085 Cr\n0.559991 0.300157 0.930077 Cr\n0.069837 0.300160 0.439918 Cr\n0.569901 0.800160 0.939948 Cr\n0.075260 0.774205 0.924729 Cr\n0.575210 0.274207 0.424706 Cr\n0.569900 0.800159 0.430119 Cr\n0.429271 0.198251 0.057039 O\n0.201113 0.893212 0.798962 O\n0.701062 0.393214 0.298943 O\n0.201114 0.893212 0.295357 O\n0.701062 0.393215 0.795329 O\n0.929339 0.698244 0.557063 O\n0.929340 0.698246 0.070522 O\n0.703965 0.888303 0.296135 O\n0.442887 0.698246 0.070567 O\n0.942836 0.198245 0.570543 O\n0.427664 0.716794 0.572233 O\n0.927582 0.216795 0.072193 O\n0.204691 0.393243 0.298964 O\n0.203900 0.388307 0.796106 O\n0.429272 0.198253 0.570485 O\n0.704753 0.893241 0.798994 O\n",
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{
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"updated_at": "2022-09-04T14:37:04.629114Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n6.440294 -0.035624 -0.140366\n-0.143764 6.412876 -0.161935\n-0.035744 0.021590 6.416395\nCa Cu Ir O\n4 2 2 12\ndirect\n0.750000 0.602044 0.397956 Ca\n0.250000 0.397597 0.602402 Ca\n0.627676 0.737254 0.890096 Ca\n0.872324 0.109903 0.262745 Ca\n0.250001 0.852315 0.147685 Cu\n0.750000 0.184783 0.815216 Cu\n0.014505 0.497843 0.001660 Ir\n0.485495 -0.001660 0.502156 Ir\n0.054714 0.428498 0.293439 O\n0.445287 0.706561 0.571501 O\n0.720000 0.391428 0.034605 O\n0.780000 0.965395 0.608571 O\n0.292882 0.612690 0.966590 O\n0.951810 0.790594 0.110097 O\n0.040133 0.210577 0.899457 O\n0.459868 0.100543 0.789422 O\n0.573516 0.279569 0.438902 O\n0.548191 0.889903 0.209405 O\n0.207119 0.033409 0.387310 O\n0.926485 0.561098 0.720430 O\n",
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"formula_full": "Ca4 Cu2 Ir2 O12",
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{
"id": "jvasp-19369",
"created_at": "2022-09-04T14:38:36.072991Z",
"updated_at": "2022-09-04T14:38:36.073017Z",
"structure_string": "Ca4 Cu2 Sb2 O12\n1.0\n0.000000 5.742770 0.117843\n7.490929 0.000000 0.000000\n0.000000 -1.422032 -5.838508\nCa Cu Sb O\n4 2 2 12\ndirect\n0.465347 0.750000 0.418653 Ca\n0.534653 0.250000 0.581348 Ca\n0.936689 0.750000 0.954907 Ca\n0.063312 0.250000 0.045094 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.349779 0.538978 0.686477 O\n0.570415 0.750000 0.059804 O\n0.650221 0.038978 0.313524 O\n0.097430 0.250000 0.442497 O\n0.127003 0.945748 0.233547 O\n0.872997 0.054252 0.766454 O\n0.127003 0.554252 0.233547 O\n0.349779 0.961022 0.686477 O\n0.902571 0.750000 0.557504 O\n0.650221 0.461022 0.313524 O\n0.872997 0.445748 0.766454 O\n0.429586 0.250000 0.940197 O\n",
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"formula_full": "Ca4 Cu2 Sb2 O12",
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{
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"updated_at": "2022-09-04T14:38:14.572556Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n-3.032787 -0.014005 0.014934\n1.477514 8.137891 -0.055392\n-0.039205 -0.764053 -8.541304\nCa Cu O\n4 4 8\ndirect\n0.710415 0.926899 0.335406 Ca\n0.293565 0.093187 0.692788 Ca\n0.846621 0.199435 0.060601 Ca\n0.157351 0.820646 0.967595 Ca\n0.619356 0.744846 0.625713 Cu\n0.025978 0.557379 0.198904 Cu\n0.977968 0.462699 0.829314 Cu\n0.384644 0.275248 0.402508 Cu\n0.838897 0.183750 0.507634 O\n0.552475 0.611719 0.793313 O\n0.451476 0.408361 0.234889 O\n0.165092 0.836350 0.520569 O\n0.739439 0.984918 0.854133 O\n0.596491 0.698495 0.151675 O\n0.264533 0.035159 0.174053 O\n0.407457 0.321582 0.876524 O\n",
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{
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"created_at": "2022-09-04T14:37:28.507186Z",
"updated_at": "2022-09-04T14:37:28.507210Z",
"structure_string": "Ca4 Cu4 O8\n1.0\n3.862080 0.055655 -0.070601\n-0.615029 6.931492 0.452063\n-1.602343 -1.648001 7.364589\nCa Cu O\n4 4 8\ndirect\n0.894351 0.134798 0.306632 Ca\n0.085414 0.842563 0.701515 Ca\n0.766813 0.714928 0.024973 Ca\n0.212935 0.262446 -0.016829 Ca\n0.602852 0.151957 0.650821 Cu\n0.287224 0.452212 0.639204 Cu\n0.692581 0.525150 0.368951 Cu\n0.376980 0.825414 0.357325 Cu\n0.875197 0.800356 0.351883 O\n0.792960 0.397917 0.147479 O\n0.186798 0.579443 0.860666 O\n0.104616 0.177008 0.656264 O\n0.683679 0.012682 0.851092 O\n0.486693 0.299306 0.452258 O\n0.296106 0.964683 0.157056 O\n0.493088 0.678059 0.555889 O\n",
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{
"id": "jvasp-99314",
"created_at": "2022-09-04T14:36:32.280374Z",
"updated_at": "2022-09-04T14:36:32.280405Z",
"structure_string": "Ca4 Cu4 P8 O28\n1.0\n5.249704 0.000000 -0.115806\n0.000000 8.063472 0.000000\n0.016553 0.000000 12.304961\nCa Cu P O\n4 4 8 28\ndirect\n0.786985 0.179746 0.777623 Ca\n0.713013 0.679746 0.722376 Ca\n0.286986 0.320254 0.277623 Ca\n0.213013 0.820254 0.222376 Ca\n0.796424 0.139439 0.110661 Cu\n0.703575 0.639439 0.389338 Cu\n0.203575 0.860561 0.889338 Cu\n0.296424 0.360561 0.610661 Cu\n0.756676 0.526584 0.161959 P\n0.743322 0.026585 0.338040 P\n0.243322 0.473415 0.838041 P\n0.312286 0.201012 0.986335 P\n0.187713 0.701011 0.513665 P\n0.687713 0.798988 0.013665 P\n0.812286 0.298988 0.486335 P\n0.256677 0.973415 0.661959 P\n0.348863 0.604351 0.599611 O\n0.431669 0.375255 0.768001 O\n0.068330 0.875255 0.731999 O\n0.568329 0.624745 0.231999 O\n0.931669 0.124745 0.268000 O\n0.151136 0.104351 0.900389 O\n0.718640 0.319682 0.600672 O\n0.154411 0.150229 0.654160 O\n0.781358 0.819682 0.899327 O\n0.281359 0.680318 0.399327 O\n0.218640 0.180318 0.100672 O\n0.599215 0.165854 0.969572 O\n0.900783 0.665854 0.530427 O\n0.400784 0.834146 0.030427 O\n0.099216 0.334146 0.469572 O\n0.968223 0.459509 0.798157 O\n0.651136 0.395649 0.400389 O\n0.531775 0.959509 0.701843 O\n0.468223 0.040490 0.298157 O\n0.262722 0.395439 0.958196 O\n0.237277 0.895439 0.541804 O\n0.737277 0.604560 0.041804 O\n0.762721 0.104560 0.458196 O\n0.654411 0.349771 0.154160 O\n0.845587 0.849771 0.345839 O\n0.345588 0.650229 0.845839 O\n0.031776 0.540490 0.201843 O\n0.848863 0.895649 0.099611 O\n",
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{
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"created_at": "2022-09-04T14:38:49.732521Z",
"updated_at": "2022-09-04T14:38:49.732539Z",
"structure_string": "Ca4 Er8 S16\n1.0\n3.861004 -0.000000 0.000000\n0.000000 12.855952 0.000000\n-0.000000 -0.000000 13.024101\nCa Er S\n4 8 16\ndirect\n0.250000 0.368974 0.582911 Ca\n0.250000 0.868974 0.917089 Ca\n0.749999 0.631026 0.417089 Ca\n0.749999 0.131026 0.082911 Ca\n0.749999 0.353351 0.297660 Er\n0.749999 0.853351 0.202339 Er\n0.250000 0.146649 0.797660 Er\n0.250000 0.646649 0.702339 Er\n0.749999 0.892976 0.583696 Er\n0.250000 0.607024 0.083696 Er\n0.250000 0.107024 0.416304 Er\n0.749999 0.392976 0.916304 Er\n0.250000 0.470500 0.382373 S\n0.250000 0.534744 0.882031 S\n0.250000 0.034744 0.617969 S\n0.749999 0.029500 0.882372 S\n0.749999 0.529500 0.617627 S\n0.250000 0.970499 0.117627 S\n0.749999 0.242427 0.474789 S\n0.250000 0.717012 0.262962 S\n0.250000 0.757573 0.525211 S\n0.250000 0.257573 0.974789 S\n0.749999 0.282988 0.737038 S\n0.749999 0.782988 0.762962 S\n0.749999 0.965256 0.382031 S\n0.250000 0.217012 0.237038 S\n0.749999 0.742427 0.025211 S\n0.749999 0.465256 0.117969 S\n",
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{
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"created_at": "2022-09-04T14:38:00.649392Z",
"updated_at": "2022-09-04T14:38:00.649423Z",
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"elements": [
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],
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"density": 3.4558781183841587,
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"volume": 150.05884085408604,
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"formula_full": "Ca4 F8",
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{
"id": "jvasp-51075",
"created_at": "2022-09-04T14:38:33.607638Z",
"updated_at": "2022-09-04T14:38:33.607662Z",
"structure_string": "Ca4 Fe2 Cl2 O6\n1.0\n3.796300 -0.000000 0.000000\n-0.000000 3.796300 0.000000\n-0.000000 0.000000 13.829199\nCa Fe Cl O\n4 2 2 6\ndirect\n0.000000 0.000000 0.661204 Ca\n0.000000 0.000000 0.906736 Ca\n0.500000 0.500000 0.093273 Ca\n0.500000 0.500000 0.338795 Ca\n0.000000 0.000000 0.208485 Fe\n0.500000 0.500000 0.791520 Fe\n0.000000 0.000000 0.422946 Cl\n0.500000 0.500000 0.577031 Cl\n0.500000 0.000000 0.229663 O\n0.500000 0.500000 0.931219 O\n0.000000 0.000000 0.068784 O\n0.500000 0.000000 0.770333 O\n0.000000 0.500000 0.229663 O\n0.000000 0.500000 0.770333 O\n",
"nsites": 14,
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"formula_full": "Ca4 Fe2 Cl2 O6",
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{
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"created_at": "2022-09-04T14:38:55.565316Z",
"updated_at": "2022-09-04T14:38:55.565341Z",
"structure_string": "Ca4 Fe2 Cu2 S2 O6\n1.0\n3.782965 -0.000411 -0.000181\n0.000414 3.782833 -0.001331\n0.000581 0.005263 15.013663\nCa Fe Cu S O\n4 2 2 2 6\ndirect\n0.749943 0.750022 0.190639 Ca\n0.250054 0.249976 0.809361 Ca\n0.749972 0.750000 0.415181 Ca\n0.250030 0.249978 0.584817 Ca\n0.249952 0.250015 0.306189 Fe\n0.750048 0.749973 0.693809 Fe\n0.250000 0.750025 0.000003 Cu\n0.749981 0.250020 0.999999 Cu\n0.750018 0.749998 0.899706 S\n0.249973 0.250018 0.100297 S\n0.750026 0.749979 0.564024 O\n0.249981 0.250004 0.435974 O\n0.750056 0.249971 0.710901 O\n0.250052 0.749970 0.710871 O\n0.249944 0.750018 0.289100 O\n0.749950 0.250021 0.289131 O\n",
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"formula_full": "Ca4 Fe2 Cu2 S2 O6",
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{
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"created_at": "2022-09-04T14:36:51.518363Z",
"updated_at": "2022-09-04T14:36:51.518390Z",
"structure_string": "Ca4 Fe2 Ir2 O12\n1.0\n0.000000 5.304436 0.000064\n5.498936 0.000000 0.000000\n0.000000 -5.299505 -7.577540\nCa Fe Ir O\n4 2 2 12\ndirect\n0.265262 0.060105 0.249626 Ca\n0.734740 0.560105 0.250375 Ca\n0.265262 0.439896 0.749626 Ca\n0.734740 0.939896 0.750375 Ca\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500000 0.500000 Ir\n0.500001 0.000000 0.000000 Ir\n0.760447 0.208069 0.950982 O\n0.654943 0.694763 0.952775 O\n0.239556 0.708069 0.549018 O\n0.851789 0.975822 0.256917 O\n0.148214 0.024179 0.743084 O\n0.239555 0.791932 0.049018 O\n0.345060 0.305238 0.047226 O\n0.654942 0.805238 0.452775 O\n0.345060 0.194763 0.547226 O\n0.851789 0.524179 0.756917 O\n0.760446 0.291931 0.450982 O\n0.148213 0.475822 0.243084 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Ir",
"O"
],
"chemical_system": "Ca-Fe-Ir-O",
"density": 6.3741466025327895,
"density_atomic": 0.09048728208800459,
"volume": 221.02553572720572,
"volume_molar": 6.655234438518209,
"formula_full": "Ca4 Fe2 Ir2 O12",
"formula_reduced": "Ca2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.387645844000001,
"spacegroup": 14
}
]
}