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{
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{
"id": "jvasp-113035",
"created_at": "2022-09-04T14:38:43.650839Z",
"updated_at": "2022-09-04T14:38:43.650867Z",
"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n5.303862 0.000025 1.112485\n-0.000019 5.417853 -0.000021\n0.082675 0.000050 12.800695\nCa Fe Br O\n6 4 4 10\ndirect\n0.499974 -0.000013 0.000002 Ca\n0.000027 0.500022 0.000002 Ca\n0.138804 0.499997 0.722243 Ca\n0.638810 0.000002 0.722243 Ca\n0.361194 0.000003 0.277758 Ca\n0.861188 0.499998 0.277758 Ca\n0.425175 0.500004 0.149742 Fe\n0.074823 -0.000004 0.850259 Fe\n0.925189 -0.000003 0.149743 Fe\n0.574811 0.500003 0.850259 Fe\n0.695222 0.499995 0.609466 Br\n0.195204 0.000004 0.609467 Br\n0.804780 0.000005 0.390532 Br\n0.304798 0.499995 0.390532 Br\n0.499908 0.500062 -0.000000 O\n0.000089 0.999935 0.000002 O\n0.668541 0.250000 0.163006 O\n0.168516 0.749998 0.163057 O\n0.831456 0.250001 0.836994 O\n0.331483 0.750000 0.836943 O\n0.168527 0.250000 0.163036 O\n0.668530 0.750000 0.163027 O\n0.331472 0.249999 0.836964 O\n0.831467 0.749998 0.836974 O\n",
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{
"id": "jvasp-102106",
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{
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"updated_at": "2022-09-04T14:36:30.761046Z",
"structure_string": "Ca6 Dy2\n1.0\n7.507118 0.000000 0.000000\n-3.753560 6.501355 0.000000\n-0.000000 -0.000000 6.093734\nCa Dy\n6 2\ndirect\n0.170774 0.341546 0.250000 Ca\n0.658454 0.829226 0.250000 Ca\n0.170773 0.829226 0.250000 Ca\n0.829226 0.658453 0.750000 Ca\n0.341546 0.170774 0.750000 Ca\n0.829226 0.170774 0.750000 Ca\n0.333333 0.666666 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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"elements": [
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{
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"updated_at": "2022-09-04T14:37:08.744062Z",
"structure_string": "Ca6 Cu2 Rh2 O12\n1.0\n6.477633 0.007741 -0.082879\n-0.147145 6.475966 -0.082879\n0.048371 0.049542 6.435624\nCa Cu Rh O\n6 2 2 12\ndirect\n0.614186 0.761763 0.876254 Ca\n0.761763 0.614186 0.376254 Ca\n0.100632 0.899369 0.749999 Ca\n0.385814 0.238237 0.123745 Ca\n0.899368 0.100631 0.250000 Ca\n0.238237 0.385814 0.623745 Ca\n0.307293 0.692707 0.250000 Cu\n0.692707 0.307293 0.749999 Cu\n0.500000 -0.000000 0.500000 Rh\n0.000000 0.500000 -0.000000 Rh\n0.603270 0.292579 0.455111 O\n0.530098 0.896920 0.206250 O\n0.208506 0.077413 0.432784 O\n0.103080 0.469902 0.293749 O\n0.396730 0.707422 0.544888 O\n0.791494 0.922588 0.567215 O\n0.077413 0.208506 0.932783 O\n0.922587 0.791494 0.067216 O\n0.469902 0.103080 0.793749 O\n0.292579 0.603270 0.955111 O\n0.707421 0.396730 0.044889 O\n0.896920 0.530098 0.706250 O\n",
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{
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"updated_at": "2022-09-04T14:35:50.563682Z",
"structure_string": "Ca6 Cu2 Ir2 O12\n1.0\n6.485294 0.054493 -0.053550\n-0.056237 6.500554 -0.148005\n0.052963 0.039490 6.502146\nCa Cu Ir O\n6 2 2 12\ndirect\n0.749999 0.599347 0.400653 Ca\n0.249999 0.400652 0.599349 Ca\n0.618686 0.740838 0.888972 Ca\n0.881312 0.111028 0.259161 Ca\n0.381312 0.259160 0.111029 Ca\n0.118686 0.888971 0.740840 Ca\n0.249999 0.805871 0.194129 Cu\n0.749999 0.194128 0.805872 Cu\n-0.000000 0.500000 0.000000 Ir\n0.499999 -0.000000 0.500000 Ir\n0.067084 0.425878 0.292211 O\n0.432914 0.707789 0.574122 O\n0.706404 0.402310 0.035782 O\n0.793594 0.964218 0.597691 O\n0.293594 0.597689 0.964220 O\n0.546540 0.904760 0.205895 O\n0.046540 0.205894 0.904762 O\n0.453459 0.095238 0.794106 O\n0.953459 0.794105 0.095239 O\n0.567084 0.292210 0.425879 O\n0.206405 0.035781 0.402310 O\n0.932914 0.574121 0.707790 O\n",
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"volume": 274.1934552380419,
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"formula_full": "Ca6 Cu2 Ir2 O12",
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{
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"created_at": "2022-09-04T14:38:30.231561Z",
"updated_at": "2022-09-04T14:38:30.231581Z",
"structure_string": "Ca6 Cr2 N6\n1.0\n5.028173 -0.000000 0.000000\n-0.000000 6.490470 -1.257701\n0.000000 -0.015668 6.611186\nCa Cr N\n6 2 6\ndirect\n0.250000 0.404595 0.169616 Ca\n0.750000 0.107689 0.892311 Ca\n0.750000 0.169616 0.404596 Ca\n0.250000 0.892310 0.107690 Ca\n0.750000 0.595404 0.830384 Ca\n0.250000 0.830384 0.595405 Ca\n0.750000 0.695766 0.304234 Cr\n0.250000 0.304234 0.695766 Cr\n0.750000 0.432922 0.180992 N\n0.250000 0.126763 0.873237 N\n0.750000 0.873236 0.126764 N\n0.250000 0.180992 0.432922 N\n0.250000 0.567078 0.819009 N\n0.750000 0.819008 0.567079 N\n",
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{
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"created_at": "2022-09-04T14:37:49.608916Z",
"updated_at": "2022-09-04T14:37:49.608941Z",
"structure_string": "Ca12 Cr8 Si12 O48\n1.0\n9.843677 -0.000000 -3.480265\n-4.921838 8.524874 -3.480265\n0.000000 0.000000 10.440795\nCa Cr Si O\n12 8 12 48\ndirect\n0.375000 0.750000 0.124999 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.750000 0.624999 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.749999 Ca\n0.875000 0.625000 0.249999 Ca\n0.250000 0.875000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.500000 0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.124999 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.875000 0.249999 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.374999 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.508534 0.394221 0.807390 O\n0.491466 0.385685 0.298854 O\n0.692610 0.086831 0.701146 O\n0.086831 0.701145 0.692610 O\n0.991466 0.798854 0.885685 O\n0.807390 0.508534 0.394221 O\n0.413169 0.105779 0.614315 O\n0.885685 0.991465 0.798854 O\n0.298854 0.491465 0.385685 O\n0.394221 0.086831 0.885686 O\n0.385685 0.586831 0.894221 O\n0.491465 0.605779 0.192610 O\n0.114314 0.008534 0.201146 O\n0.586831 0.894221 0.385685 O\n0.192610 0.491465 0.605779 O\n0.008534 0.201146 0.114314 O\n0.913169 0.298854 0.307389 O\n0.894221 0.008534 0.307390 O\n0.307389 0.913168 0.298854 O\n0.192610 0.201146 0.586831 O\n0.605779 0.192610 0.491465 O\n0.586831 0.192610 0.201146 O\n0.201146 0.114314 0.008534 O\n0.201146 0.586831 0.192610 O\n0.114314 0.605779 0.913169 O\n0.008534 0.307390 0.894221 O\n0.894221 0.385685 0.586831 O\n0.105779 0.991465 0.692610 O\n0.605779 0.913168 0.114314 O\n0.913169 0.114314 0.605779 O\n0.086831 0.885685 0.394221 O\n0.508534 0.614314 0.701145 O\n0.614314 0.701145 0.508534 O\n0.692610 0.105779 0.991466 O\n0.701146 0.692610 0.086831 O\n0.807390 0.798854 0.413168 O\n0.394221 0.807389 0.508534 O\n0.105779 0.614314 0.413168 O\n0.413168 0.807389 0.798854 O\n0.798854 0.413168 0.807390 O\n0.885686 0.394221 0.086831 O\n0.991466 0.692610 0.105778 O\n0.701146 0.508534 0.614314 O\n0.298854 0.307390 0.913169 O\n0.307389 0.894221 0.008534 O\n0.385686 0.298854 0.491465 O\n0.798854 0.885685 0.991465 O\n0.614314 0.413168 0.105779 O\n",
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"formula_full": "Ca12 Cr8 Si12 O48",
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{
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"structure_string": "Ca6 Co2 O12\n1.0\n6.314563 -0.014592 0.190870\n0.184993 6.311480 0.207094\n-0.014008 -0.029927 6.317054\nCa Co O\n6 2 12\ndirect\n0.397198 0.102801 0.749994 Ca\n0.102778 0.750008 0.397220 Ca\n0.250028 0.602805 0.897219 Ca\n0.602778 0.897210 0.249986 Ca\n0.897200 0.249981 0.602789 Ca\n0.750004 0.397196 0.102790 Ca\n0.500002 0.500007 0.500005 Co\n-0.000001 0.000000 0.000003 Co\n0.076126 0.277672 0.932919 O\n0.932840 0.076095 0.277691 O\n0.067138 0.923908 0.722303 O\n0.576129 0.432878 0.777677 O\n0.222315 0.423905 0.567131 O\n0.923889 0.722317 0.067083 O\n0.423885 0.567126 0.222321 O\n0.777693 0.576087 0.432871 O\n0.722336 0.067092 0.923845 O\n0.432921 0.777672 0.576147 O\n0.277669 0.932907 0.076141 O\n0.567059 0.222331 0.423855 O\n",
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{
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"created_at": "2022-09-04T14:37:53.370835Z",
"updated_at": "2022-09-04T14:37:53.370860Z",
"structure_string": "Ca6 Co4 O12\n1.0\n6.245443 0.036080 -0.243791\n-0.254895 6.240344 -0.243791\n0.034436 0.036080 6.250104\nCa Co O\n6 4 12\ndirect\n0.750000 0.379512 0.120488 Ca\n0.120489 0.750000 0.379512 Ca\n0.379513 0.120488 0.750000 Ca\n0.879512 0.250000 0.620488 Ca\n0.250001 0.620488 0.879512 Ca\n0.620488 0.879512 0.250000 Ca\n0.750001 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.085873 0.291974 0.969231 O\n0.791974 0.585872 0.469232 O\n0.530768 0.208026 0.414128 O\n0.414129 0.530768 0.208026 O\n0.208027 0.414128 0.530768 O\n0.708027 0.030768 0.914128 O\n0.914128 0.708026 0.030768 O\n0.030769 0.914128 0.708026 O\n0.469233 0.791973 0.585872 O\n0.585872 0.469232 0.791973 O\n0.969232 0.085872 0.291974 O\n0.291974 0.969231 0.085872 O\n",
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"volume": 243.75650054159289,
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"formula_full": "Ca6 Co4 O12",
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"formula_anonymous": "A2B3C6",
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{
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"created_at": "2022-09-04T14:38:44.126783Z",
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{
"id": "jvasp-21042",
"created_at": "2022-09-04T14:38:12.743802Z",
"updated_at": "2022-09-04T14:38:12.743826Z",
"structure_string": "Ca12 Co8 Ge12 O48\n1.0\n9.978903 -0.000000 -3.528075\n-4.989451 8.641983 -3.528075\n0.000000 0.000000 10.584225\nCa Co Ge O\n12 8 12 48\ndirect\n0.625000 0.250000 0.874999 Ca\n0.875000 0.750000 0.624999 Ca\n0.750000 0.625000 0.874999 Ca\n0.250000 0.875000 0.624999 Ca\n0.875000 0.625000 0.249999 Ca\n0.625000 0.875000 0.749999 Ca\n0.375000 0.750000 0.124999 Ca\n0.125000 0.250000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.374999 Ca\n0.125000 0.375000 0.749999 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 0.499999 Co\n0.500000 0.000000 0.499999 Co\n0.500000 0.500000 -0.000001 Co\n-0.000000 0.500000 0.499999 Co\n0.250000 0.125000 0.874999 Ge\n0.625000 0.375000 0.249999 Ge\n0.375000 0.625000 0.749999 Ge\n0.750000 0.375000 0.624999 Ge\n0.625000 0.750000 0.374999 Ge\n0.875000 0.250000 0.124999 Ge\n0.750000 0.875000 0.124999 Ge\n0.125000 0.750000 0.874999 Ge\n0.250000 0.625000 0.374999 Ge\n0.125000 0.875000 0.249999 Ge\n0.875000 0.125000 0.749999 Ge\n0.375000 0.250000 0.624999 Ge\n0.917868 0.116000 0.597761 O\n0.320106 0.902238 0.018239 O\n0.301869 0.481761 0.383999 O\n0.301869 0.320106 0.917868 O\n0.481761 0.384000 0.301868 O\n0.902238 0.384000 0.582130 O\n0.384000 0.301869 0.481760 O\n0.198131 0.116000 0.018239 O\n0.116000 0.597762 0.917868 O\n0.179894 0.198131 0.582131 O\n0.902238 0.018239 0.320105 O\n0.018239 0.320106 0.902238 O\n0.597762 0.917868 0.115999 O\n0.179894 0.481761 0.597761 O\n0.582131 0.902238 0.383999 O\n0.320106 0.917868 0.301868 O\n0.481760 0.597762 0.179893 O\n0.384000 0.582131 0.902237 O\n0.917868 0.301869 0.320105 O\n0.018239 0.198131 0.116000 O\n0.198131 0.582131 0.179893 O\n0.582131 0.179894 0.198131 O\n0.801868 0.884000 0.981759 O\n0.616000 0.698131 0.518238 O\n0.820106 0.801868 0.417868 O\n0.801868 0.417869 0.820105 O\n0.082131 0.884000 0.402237 O\n0.679894 0.097762 0.981760 O\n0.698131 0.518239 0.615999 O\n0.698131 0.679894 0.082130 O\n0.518239 0.616000 0.698130 O\n0.097762 0.616000 0.417868 O\n0.116000 0.018239 0.198131 O\n0.402238 0.820106 0.518238 O\n0.884000 0.981760 0.801867 O\n0.981760 0.801868 0.883998 O\n0.082131 0.698131 0.679893 O\n0.616000 0.417869 0.097761 O\n0.518239 0.402238 0.820105 O\n0.679894 0.082131 0.698131 O\n0.417869 0.097762 0.616000 O\n0.820106 0.518239 0.402237 O\n0.402238 0.082131 0.883999 O\n0.097762 0.981760 0.679893 O\n0.597762 0.179894 0.481760 O\n0.981760 0.679894 0.097761 O\n0.884000 0.402238 0.082130 O\n0.417869 0.820106 0.801868 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Ge",
"O"
],
"chemical_system": "Ca-Co-Ge-O",
"density": 4.715607636602344,
"density_atomic": 0.08764652758492154,
"volume": 912.7572101756941,
"volume_molar": 6.870940499228668,
"formula_full": "Ca12 Co8 Ge12 O48",
"formula_reduced": "Ca3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.2053161455,
"spacegroup": 230
}
]
}