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{
"id": "jvasp-119243",
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"structure_string": "Ca4 Al2 Co2 O10\n1.0\n4.923781 -0.043712 -1.660218\n-0.577809 5.150446 -1.847419\n0.058227 0.045821 8.302747\nCa Al Co O\n4 2 2 10\ndirect\n0.116596 0.641544 0.218731 Ca\n0.398079 0.923004 0.781682 Ca\n0.898052 0.362354 0.781659 Ca\n0.616610 0.080904 0.218740 Ca\n0.293891 0.326390 0.500205 Al\n0.793904 0.677530 0.500207 Al\n0.496906 0.501950 0.000195 Co\n0.996916 0.001949 0.000195 Co\n0.262831 0.260834 0.025618 O\n0.237337 0.742988 0.974785 O\n0.822922 0.922319 0.706443 O\n0.116681 0.081594 0.293965 O\n0.635653 0.386847 0.500205 O\n0.616701 0.716112 0.293987 O\n0.135665 0.617064 0.500213 O\n0.762836 0.268485 0.025614 O\n0.322914 0.287803 0.706428 O\n0.737357 0.735494 0.974801 O\n",
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{
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"structure_string": "Ba2 Al1 Cu3 O7\n1.0\n3.684222 0.000000 0.000000\n0.000000 3.844424 0.000000\n-0.000000 -0.000000 11.659892\nBa Al Cu O\n2 1 3 7\ndirect\n0.000000 0.000000 0.314802 Ba\n0.000000 0.000000 0.685197 Ba\n0.000000 0.000000 0.000000 Al\n0.500000 0.499999 0.136739 Cu\n0.500000 0.499999 0.863261 Cu\n0.500000 0.499999 0.500000 Cu\n0.500000 0.000000 0.500000 O\n-0.000000 0.499999 0.104166 O\n-0.000000 0.499999 0.895833 O\n0.500000 0.000000 0.105239 O\n0.500000 0.000000 0.894761 O\n0.500000 0.499999 0.337499 O\n0.500000 0.499999 0.662501 O\n",
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{
"id": "jvasp-119247",
"created_at": "2022-09-04T14:38:49.965618Z",
"updated_at": "2022-09-04T14:38:49.965636Z",
"structure_string": "Mn6 Al6 O18\n1.0\n5.947356 -0.010113 -0.000200\n-3.606761 4.729594 0.000473\n-0.000067 -0.000636 10.545013\nMn Al O\n6 6 18\ndirect\n0.658625 0.990075 0.491803 Mn\n0.679538 0.679572 0.016802 Mn\n0.009920 0.341386 0.991796 Mn\n0.990077 0.658603 0.491822 Mn\n0.320429 0.320454 0.516801 Mn\n0.341387 0.009927 0.991833 Mn\n0.027818 0.027866 0.260148 Al\n0.972169 0.972145 0.760149 Al\n0.335595 0.644622 0.239045 Al\n0.355373 0.664416 0.739041 Al\n0.644802 0.335609 0.238991 Al\n0.664382 0.355198 0.738990 Al\n0.003121 0.431706 0.821479 O\n0.046385 0.291624 0.163877 O\n0.953336 0.708252 0.663879 O\n0.296211 0.296099 0.694127 O\n0.291734 0.046668 0.163889 O\n0.568334 0.996875 0.321480 O\n0.630399 0.630547 0.842101 O\n0.996945 0.568285 0.321515 O\n0.596582 0.254466 0.547830 O\n0.431676 0.003061 0.821514 O\n0.929243 0.929207 0.433639 O\n0.070775 0.070779 0.933641 O\n0.403376 0.745507 0.047932 O\n0.703892 0.703793 0.194126 O\n0.254505 0.596604 0.547929 O\n0.745512 0.403430 0.047824 O\n0.369464 0.369597 0.342105 O\n0.708390 0.953609 0.663887 O\n",
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"formula_full": "Mn6 Al6 O18",
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{
"id": "jvasp-119248",
"created_at": "2022-09-04T14:38:28.203105Z",
"updated_at": "2022-09-04T14:38:28.203126Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n5.153546 -0.013083 -2.566766\n1.957263 6.225366 0.669987\n0.046528 0.029919 6.549613\nLi V O F\n8 4 8 4\ndirect\n1.000000 0.666672 0.333335 Li\n0.499999 0.666671 0.333335 Li\n0.250001 0.666671 0.833335 Li\n0.750002 0.666672 0.833335 Li\n0.243017 -0.000967 0.485447 Li\n0.743017 -0.000968 0.485446 Li\n0.256984 0.334310 0.181224 Li\n0.756983 0.334310 0.181224 Li\n0.498284 0.015781 0.004427 V\n0.501715 0.317563 0.662242 V\n0.998281 0.015779 0.004428 V\n0.001721 0.317565 0.662240 V\n0.871061 0.991064 0.237636 O\n0.371060 0.991063 0.237638 O\n0.128938 0.342282 0.429032 O\n0.628938 0.342282 0.429029 O\n0.629191 0.000419 0.758561 O\n0.129190 0.000417 0.758561 O\n0.370809 0.332927 0.908106 O\n0.870810 0.332930 0.908107 O\n0.378904 0.660600 0.588089 F\n0.121096 0.672746 0.078580 F\n0.621097 0.672745 0.078580 F\n0.878903 0.660599 0.588089 F\n",
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{
"id": "jvasp-119249",
"created_at": "2022-09-04T14:38:28.219529Z",
"updated_at": "2022-09-04T14:38:28.219564Z",
"structure_string": "Li2 Co4 O8\n1.0\n4.663360 0.018911 -1.338592\n0.769985 4.879307 2.751414\n-0.083525 0.050827 5.743169\nLi Co O\n2 4 8\ndirect\n0.000270 0.500036 -0.000050 Li\n0.999730 -0.000014 0.000050 Li\n0.499999 0.249997 0.500000 Co\n0.499999 0.749998 0.499999 Co\n-0.000001 0.000008 0.500000 Co\n-0.000001 0.499989 0.499999 Co\n0.741108 0.894548 0.710891 O\n0.741114 0.394554 0.710898 O\n0.258890 0.105441 0.289108 O\n0.258884 0.605453 0.289101 O\n0.766350 0.352035 0.295930 O\n0.766354 0.852031 0.295938 O\n0.233648 0.147964 0.704069 O\n0.233643 0.647969 0.704061 O\n",
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"formula_full": "Li2 Co4 O8",
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{
"id": "jvasp-119251",
"created_at": "2022-09-04T14:38:28.288160Z",
"updated_at": "2022-09-04T14:38:28.288194Z",
"structure_string": "V6 O8 F4\n1.0\n4.633210 0.000933 0.000392\n-0.001766 8.910771 -0.130755\n-0.000367 -0.034402 4.630293\nV O F\n6 8 4\ndirect\n0.499967 0.500002 0.500016 V\n0.012461 0.653572 0.043443 V\n0.512496 0.846416 0.456558 V\n0.000034 -0.000000 -0.000007 V\n0.987500 0.346416 0.956565 V\n0.487534 0.153576 0.543422 V\n0.185788 0.169658 0.806694 O\n0.685742 0.330343 0.693304 O\n0.314210 0.669657 0.306711 O\n0.814254 0.830345 0.193296 O\n0.697818 -0.000554 0.708613 O\n0.302253 0.000557 0.291348 O\n0.802186 0.499445 0.208635 O\n0.197743 0.500558 0.791368 O\n0.707077 0.670905 0.704169 F\n0.792921 0.170903 0.204154 F\n0.292875 0.329101 0.295857 F\n0.207128 0.829098 0.795852 F\n",
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{
"id": "jvasp-119253",
"created_at": "2022-09-04T14:38:48.441652Z",
"updated_at": "2022-09-04T14:38:48.441683Z",
"structure_string": "Mn4 Sb4 O16\n1.0\n5.473548 -0.014633 -0.973343\n2.267153 6.962895 -2.954955\n0.067147 0.020088 7.896544\nMn Sb O\n4 4 16\ndirect\n0.500199 0.500025 0.999900 Mn\n0.749697 0.749975 0.500063 Mn\n0.999798 0.999971 0.000104 Mn\n0.250268 0.250014 0.499948 Mn\n0.437414 0.187516 0.124963 Sb\n0.687651 0.437468 0.624968 Sb\n0.937554 0.687475 0.125051 Sb\n0.187300 0.937524 0.625045 Sb\n0.489745 0.697938 0.604053 O\n0.240005 0.448014 0.104040 O\n0.009887 0.802069 0.396002 O\n0.760307 0.552042 0.895881 O\n0.510371 0.301997 0.395886 O\n0.259953 0.052026 0.896011 O\n0.447649 0.989258 0.520991 O\n0.927340 0.885509 0.729058 O\n0.947415 0.489762 0.520980 O\n0.697695 0.239282 0.020914 O\n0.739795 0.947946 0.104043 O\n0.677434 0.635397 0.228876 O\n0.427602 0.385479 0.728982 O\n0.177506 0.135572 0.229137 O\n0.197385 0.739734 0.021042 O\n-0.009974 0.198023 0.604057 O\n",
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"formula_full": "Mn4 Sb4 O16",
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},
{
"id": "jvasp-119256",
"created_at": "2022-09-04T14:38:50.167625Z",
"updated_at": "2022-09-04T14:38:50.167650Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.648495 0.022163 -0.040810\n-2.854672 4.719462 -1.668482\n0.071602 -0.025429 9.778982\nLi Mn Co O\n6 2 6 16\ndirect\n0.750014 0.499998 0.249990 Li\n0.250017 0.499992 0.750011 Li\n0.999899 0.500015 -0.000074 Li\n0.500096 0.499984 0.500061 Li\n0.000081 0.499999 0.499965 Li\n0.499900 0.500003 0.000056 Li\n0.999981 0.000017 0.000004 Mn\n0.500020 -0.000018 0.499994 Mn\n0.749995 -0.000006 0.249997 Co\n0.249997 -0.000005 0.249999 Co\n0.000009 -0.000012 0.499998 Co\n0.250006 0.000005 0.750002 Co\n0.750001 0.000004 0.750000 Co\n0.499993 0.000015 0.000002 Co\n0.856409 0.215994 0.119177 O\n0.356436 0.215968 0.619170 O\n0.143571 0.784040 0.880830 O\n0.643590 0.783999 0.380820 O\n0.640470 0.784037 0.880829 O\n0.140493 0.784013 0.380824 O\n0.394916 0.789812 0.128219 O\n0.888943 0.777864 0.127882 O\n0.605066 0.210200 0.871776 O\n0.105076 0.210178 0.371775 O\n0.611047 0.222121 0.372111 O\n0.111043 0.222150 0.872113 O\n0.388962 0.777862 0.627888 O\n0.859533 0.215969 0.619172 O\n0.894936 0.789807 0.628228 O\n0.359505 0.215981 0.119177 O\n",
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{
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"created_at": "2022-09-04T14:38:50.220457Z",
"updated_at": "2022-09-04T14:38:50.220481Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
"nsites": 24,
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"volume": 210.95357197724155,
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"formula_full": "Li8 V4 O8 F4",
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},
{
"id": "jvasp-119258",
"created_at": "2022-09-04T14:38:50.248125Z",
"updated_at": "2022-09-04T14:38:50.248152Z",
"structure_string": "Co6 O8\n1.0\n4.947593 -0.188397 2.768128\n1.763539 4.501845 2.959579\n0.080384 -0.188734 5.670694\nCo O\n6 8\ndirect\n0.625002 0.625002 0.124995 Co\n0.124994 0.625003 0.625001 Co\n0.250095 0.249968 0.250024 Co\n-0.000095 0.000032 -0.000023 Co\n0.625001 0.124995 0.625002 Co\n0.625001 0.625003 0.625002 Co\n0.384939 0.845960 0.384905 O\n0.403999 0.865052 0.865824 O\n0.384162 0.384849 0.846012 O\n0.845998 0.384950 0.384176 O\n0.384868 0.384173 0.384969 O\n0.865837 0.865154 0.403987 O\n0.865060 0.404041 0.865095 O\n0.865131 0.865829 0.865032 O\n",
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{
"id": "jvasp-119259",
"created_at": "2022-09-04T14:38:50.261931Z",
"updated_at": "2022-09-04T14:38:50.261949Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
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"elements": [
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],
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"formula_full": "Li6 Fe4 O12",
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{
"id": "jvasp-119260",
"created_at": "2022-09-04T14:38:28.602372Z",
"updated_at": "2022-09-04T14:38:28.602391Z",
"structure_string": "Ti8 Mn4 O16\n1.0\n5.789204 -0.001064 1.741586\n3.157638 5.155304 -0.000176\n0.006886 -0.003913 10.470993\nTi Mn O\n8 4 16\ndirect\n0.499997 0.500001 0.000004 Ti\n0.500003 -0.000001 0.499996 Ti\n0.500026 0.249959 0.250005 Ti\n0.499974 0.750042 0.749994 Ti\n0.500026 0.750012 0.250006 Ti\n0.499973 0.249989 0.749994 Ti\n0.999982 0.750007 0.250004 Ti\n0.000019 0.249993 0.749996 Ti\n0.875014 0.812495 0.937470 Mn\n0.124987 0.187505 0.062527 Mn\n0.874981 0.312508 0.437526 Mn\n0.125017 0.687494 0.562475 Mn\n0.740062 0.610151 0.870039 O\n0.740096 0.110155 0.370051 O\n0.259897 0.350256 0.629951 O\n0.259925 0.850220 0.129967 O\n0.740073 0.149785 0.870033 O\n0.740106 0.649741 0.370048 O\n0.279747 0.610134 0.870047 O\n0.740069 0.379962 0.639885 O\n0.259868 0.120075 0.860157 O\n0.259931 0.620039 0.360114 O\n0.259907 0.889847 0.629947 O\n0.259935 0.389848 0.129961 O\n0.720257 0.389865 0.129954 O\n0.740131 0.879927 0.139843 O\n0.279704 0.110152 0.370056 O\n0.720293 0.889850 0.629943 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.563369854943133,
"density_atomic": 0.08961154676122786,
"volume": 312.4597332819919,
"volume_molar": 6.720273198772186,
"formula_full": "Ti8 Mn4 O16",
"formula_reduced": "Ti2MnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.128223986863711,
"spacegroup": 227
}
]
}