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{
"id": "jvasp-117087",
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"structure_string": "Li4 Fe6 Co2 O16\n1.0\n5.571043 0.000000 0.000000\n-2.785522 4.824664 0.000000\n-0.000000 -0.000000 9.204304\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666666 0.893238 Li\n0.000000 0.000000 0.996024 Li\n0.000000 0.000000 0.496024 Li\n0.666666 0.333333 0.393238 Li\n0.825930 0.651859 0.712189 Fe\n0.348140 0.174070 0.712189 Fe\n0.825930 0.174070 0.712189 Fe\n0.174070 0.348140 0.212189 Fe\n0.174070 0.825929 0.212189 Fe\n0.651860 0.825929 0.212189 Fe\n0.333333 0.666666 0.487432 Co\n0.666666 0.333333 0.987432 Co\n0.332229 0.166115 0.102764 O\n0.833885 0.667770 0.102764 O\n0.666666 0.333333 0.597236 O\n0.519721 0.039444 0.842747 O\n0.519721 0.480278 0.842747 O\n0.667770 0.833885 0.602763 O\n0.480278 0.519721 0.342747 O\n0.039444 0.519721 0.342747 O\n0.166115 0.332229 0.602763 O\n0.000000 0.000000 0.806607 O\n0.000000 0.000000 0.306607 O\n0.333333 0.666666 0.097236 O\n0.960556 0.480278 0.842747 O\n0.166115 0.833885 0.602763 O\n0.480278 0.960555 0.342747 O\n0.833885 0.166115 0.102764 O\n",
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{
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.277124 0.000000 0.000000\n-0.000000 7.809347 2.140980\n-0.000000 0.124328 8.251017\nLi Co Si O\n4 4 4 16\ndirect\n0.841030 0.030438 0.076978 Li\n0.332485 0.496263 0.282960 Li\n0.158969 0.030439 0.576978 Li\n0.667514 0.496263 0.782960 Li\n0.332578 0.134137 0.200962 Co\n0.832795 0.626081 0.393292 Co\n0.667421 0.134137 0.700962 Co\n0.167204 0.626081 0.893292 Co\n0.169495 0.261870 0.821969 Si\n0.337138 0.752028 0.513965 Si\n0.830504 0.261870 0.321969 Si\n0.662862 0.752028 0.013964 Si\n0.312736 0.434249 0.843595 O\n0.214447 0.786372 0.685332 O\n0.871385 0.302028 0.764041 O\n0.320802 0.188331 0.681783 O\n0.624968 0.673394 0.556323 O\n0.316363 0.947419 0.387521 O\n0.177204 0.614814 0.438443 O\n0.375031 0.673394 0.056323 O\n0.687264 0.434249 0.343594 O\n0.785552 0.786372 0.185332 O\n0.128614 0.302028 0.264041 O\n0.679197 0.188331 0.181782 O\n0.822795 0.614814 0.938443 O\n0.175263 0.113783 0.006637 O\n0.824736 0.113783 0.506637 O\n0.683637 0.947419 0.887521 O\n",
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{
"id": "jvasp-116884",
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"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
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{
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"structure_string": "Y4 Al18 Pd6\n1.0\n7.642219 0.006503 0.000000\n-3.779164 6.642400 0.000000\n0.000000 0.000000 9.501399\nY Al Pd\n4 18 6\ndirect\n0.994135 0.669466 0.250000 Y\n0.005865 0.330533 0.750000 Y\n0.669467 0.994135 0.250000 Y\n0.330533 0.005865 0.750000 Y\n0.454261 0.662968 0.750000 Al\n0.545739 0.337031 0.250000 Al\n0.662968 0.454261 0.750000 Al\n0.337032 0.545739 0.250000 Al\n0.333524 0.333524 0.939704 Al\n0.666477 0.666476 0.060296 Al\n0.666477 0.666476 0.439704 Al\n0.333524 0.333524 0.560296 Al\n0.334676 0.000771 0.074904 Al\n0.665325 0.999229 0.574904 Al\n0.000771 0.334676 0.425096 Al\n0.334676 0.000771 0.425096 Al\n0.999229 0.665324 0.574904 Al\n0.999229 0.665324 0.925096 Al\n0.000771 0.334676 0.074904 Al\n0.870481 0.870480 0.750000 Al\n0.129520 0.129520 0.250000 Al\n0.665325 0.999229 0.925096 Al\n0.000000 0.000000 0.000000 Pd\n0.671424 0.328576 -0.000000 Pd\n0.328576 0.671424 -0.000000 Pd\n0.328576 0.671424 0.500000 Pd\n0.671424 0.328576 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "jvasp-116615",
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"updated_at": "2022-09-04T14:38:44.462407Z",
"structure_string": "La12 Ir4 I12\n1.0\n10.292757 -0.000000 -3.639039\n-5.146378 8.913789 -3.639039\n-0.000000 -0.000000 10.917117\nLa Ir I\n12 4 12\ndirect\n0.459480 0.479740 0.229740 La\n0.750000 0.229740 0.270261 La\n0.750000 0.020261 0.479740 La\n0.229740 0.459480 0.479740 La\n0.270261 0.750000 0.229739 La\n0.040520 0.270261 0.020261 La\n0.020261 0.040520 0.270261 La\n0.479740 0.750000 0.020260 La\n0.479740 0.229740 0.459480 La\n0.020260 0.479740 0.750000 La\n0.270261 0.020261 0.040520 La\n0.229740 0.270261 0.750000 La\n0.250000 0.500000 -0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.762041 0.737960 I\n0.524080 0.512041 0.762041 I\n0.975920 0.737960 0.987960 I\n0.737960 0.250000 0.762041 I\n0.987960 0.975920 0.737960 I\n0.250000 0.987960 0.512041 I\n0.762041 0.524080 0.512041 I\n0.512041 0.250000 0.987960 I\n0.762041 0.737960 0.250000 I\n0.737960 0.987960 0.975920 I\n0.987960 0.512041 0.250000 I\n0.512041 0.762041 0.524080 I\n",
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{
"id": "jvasp-117092",
"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
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{
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"created_at": "2022-09-04T14:38:46.994381Z",
"updated_at": "2022-09-04T14:38:46.994408Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.062906 -0.016409 2.910565\n-1.688528 9.578580 2.885704\n-0.019262 0.001965 5.840013\nLi Ti Cr O\n4 2 6 16\ndirect\n0.186847 0.062283 0.124564 Li\n0.686834 0.562282 0.124582 Li\n0.313159 0.437718 0.875435 Li\n0.813162 0.937718 0.875413 Li\n0.750006 0.249999 0.500000 Ti\n0.249996 0.750001 0.499996 Ti\n0.999996 0.499999 0.500005 Cr\n0.500006 0.000001 0.499991 Cr\n0.750004 0.250001 0.000000 Cr\n0.250005 0.250001 0.500000 Cr\n0.249997 0.749999 -0.000002 Cr\n0.749996 0.749999 0.499997 Cr\n0.392102 0.130696 0.714761 O\n0.154528 0.869292 0.738589 O\n0.654523 0.369288 0.738599 O\n0.607903 0.869305 0.285225 O\n0.107905 0.369304 0.285239 O\n0.892092 0.630695 0.714769 O\n0.345467 0.630709 0.261405 O\n0.894681 0.631565 0.263154 O\n0.118798 0.857378 0.261384 O\n0.618806 0.357378 0.261387 O\n0.605315 0.868433 0.736843 O\n0.105319 0.368434 0.736851 O\n0.881205 0.142622 0.738613 O\n0.394688 0.131569 0.263146 O\n0.845483 0.130711 0.261402 O\n0.381194 0.642622 0.738611 O\n",
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{
"id": "jvasp-113216",
"created_at": "2022-09-04T14:38:44.440225Z",
"updated_at": "2022-09-04T14:38:44.440253Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.872694 0.000076 0.000034\n-0.000091 5.872694 -0.000005\n-0.000029 -0.000040 8.062580\nLi Co O F\n8 4 4 12\ndirect\n0.245670 0.260008 0.375138 Li\n0.260010 0.754330 0.125138 Li\n0.739991 0.245671 0.625136 Li\n0.754328 0.739992 0.875138 Li\n0.266432 0.508140 0.754659 Li\n0.491861 0.266431 0.004658 Li\n0.508138 0.733569 0.504659 Li\n0.733567 0.491862 0.254658 Li\n0.242918 0.996773 0.754110 Co\n0.757080 0.003227 0.254111 Co\n0.003227 0.242917 0.004112 Co\n0.996772 0.757082 0.504111 Co\n0.981588 0.203690 0.225176 O\n0.796312 0.981585 0.475179 O\n0.203686 0.018413 0.975176 O\n0.018413 0.796311 0.725177 O\n0.002217 0.285669 0.761236 F\n0.285672 0.997785 0.511236 F\n0.714329 0.002217 0.011237 F\n0.997783 0.714330 0.261237 F\n0.252650 0.493946 0.995953 F\n0.493947 0.747351 0.745952 F\n0.506053 0.252649 0.245952 F\n0.747349 0.506052 0.495952 F\n0.236685 0.528226 0.508729 F\n0.471777 0.236688 0.758729 F\n0.528223 0.763314 0.258730 F\n0.763316 0.471776 0.008729 F\n",
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{
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"created_at": "2022-09-04T14:38:40.187866Z",
"updated_at": "2022-09-04T14:38:40.187893Z",
"structure_string": "Rb12 Mn4 O12\n1.0\n6.879764 0.031884 -0.003277\n-1.045493 6.956709 -0.003852\n0.005755 0.007495 11.822235\nRb Mn O\n12 4 12\ndirect\n0.009521 0.069616 0.275612 Rb\n0.990478 0.930384 0.724388 Rb\n0.009504 0.569615 0.224395 Rb\n0.990492 0.430384 0.775604 Rb\n0.527445 0.503680 0.707821 Rb\n0.527432 0.003675 0.792183 Rb\n0.472552 0.496321 0.292179 Rb\n0.472568 0.996326 0.207817 Rb\n0.339751 0.645161 0.987477 Rb\n0.339756 0.145165 0.512527 Rb\n0.660245 0.854838 0.487472 Rb\n0.660246 0.354837 0.012523 Rb\n0.841927 0.342432 0.496667 Mn\n0.158078 0.157563 0.996669 Mn\n0.158077 0.657567 0.503333 Mn\n0.841919 0.842433 0.003328 Mn\n0.271869 0.801513 0.383148 O\n0.728143 0.698493 0.883147 O\n0.728133 0.198492 0.616851 O\n0.271855 0.301506 0.116854 O\n0.899342 0.091359 0.927326 O\n0.100659 0.408641 0.427330 O\n0.899343 0.591366 0.572671 O\n0.100656 0.908639 0.072674 O\n0.299717 0.774697 0.624348 O\n0.700283 0.225305 0.375649 O\n0.700274 0.725289 0.124346 O\n0.299723 0.274708 0.875655 O\n",
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"volume": 566.2127120606914,
"volume_molar": 12.177902329038691,
"formula_full": "Rb12 Mn4 O12",
"formula_reduced": "Rb3MnO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.178668248768473,
"spacegroup": 14
},
{
"id": "jvasp-116906",
"created_at": "2022-09-04T14:38:47.742625Z",
"updated_at": "2022-09-04T14:38:47.742656Z",
"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n4.687853 -0.009043 0.003367\n0.009010 10.191387 -0.001666\n0.003931 -0.000766 5.963939\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.002107 0.002179 -0.001042 Li\n0.001831 0.002420 0.500957 Li\n0.499970 0.495899 0.001766 Li\n0.499855 0.495611 0.498018 Li\n0.514178 0.775239 0.250142 V\n0.482869 0.226455 0.750381 V\n0.979615 0.272376 0.249557 Fe\n0.028400 0.720709 0.750185 Fe\n0.078211 0.587619 0.250005 P\n0.916351 0.404755 0.749949 P\n0.584475 0.910349 0.750069 P\n0.418837 0.097465 0.250090 P\n0.778151 0.332297 0.957732 O\n0.778353 0.332054 0.542618 O\n0.721545 0.840573 0.958144 O\n0.720826 0.839566 0.542399 O\n0.278120 0.169308 0.456296 O\n0.278191 0.167696 0.042603 O\n0.789675 0.544845 0.749798 O\n0.295290 0.955914 0.251150 O\n0.751426 0.593131 0.249955 O\n0.243613 0.404129 0.750017 O\n0.257817 0.909839 0.750687 O\n0.746405 0.099856 0.249484 O\n0.220726 0.660901 0.045631 O\n0.712837 0.051657 0.748935 O\n0.199886 0.446174 0.250191 O\n0.220427 0.660984 0.454284 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 3.6203890368795175,
"density_atomic": 0.0982691126158959,
"volume": 284.9318494351678,
"volume_molar": 6.128213229663238,
"formula_full": "Li4 V2 Fe2 P4 O16",
"formula_reduced": "Li2VFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.884499192857142,
"spacegroup": 6
},
{
"id": "jvasp-112915",
"created_at": "2022-09-04T14:38:44.373038Z",
"updated_at": "2022-09-04T14:38:44.373064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.237751 -0.091924 0.848062\n-9.174160 4.544754 0.848062\n-0.027466 -0.114989 4.965373\nLi Mn Co O\n8 2 4 14\ndirect\n0.784871 0.215129 0.499999 Li\n0.215128 0.784870 0.500000 Li\n0.640431 0.359569 0.499999 Li\n0.064561 0.935437 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.935438 0.064563 0.499999 Li\n0.359568 0.640431 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.860197 0.139804 -0.000000 Mn\n0.139803 0.860196 -0.000000 Mn\n0.570498 0.429502 -0.000000 Co\n0.429502 0.570498 -0.000000 Co\n0.285806 0.714193 -0.000000 Co\n0.714193 0.285807 -0.000000 Co\n0.168920 0.321986 0.770569 O\n0.545916 0.976267 0.219959 O\n0.976267 0.545917 0.219959 O\n0.401621 0.114294 0.221338 O\n0.831079 0.678014 0.229430 O\n0.279226 0.279226 0.226365 O\n0.678014 0.831079 0.229430 O\n0.114294 0.401621 0.221338 O\n0.023732 0.454083 0.780040 O\n0.454083 0.023733 0.780040 O\n0.885706 0.598379 0.778661 O\n0.321985 0.168921 0.770569 O\n0.720773 0.720774 0.773634 O\n0.598378 0.885705 0.778661 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.53608525740139,
"density_atomic": 0.12235475853602067,
"volume": 228.842754748741,
"volume_molar": 4.921868860725272,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.55362596724138,
"spacegroup": 12
}
]
}