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{
"id": "jvasp-85542",
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"structure_string": "Cu1 H4 O2 F2\n1.0\n3.111306 3.680802 -1.088031\n-3.111306 3.680802 1.088031\n0.037275 0.000000 3.332279\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.445642 0.229819 0.208343 H\n0.770181 0.554358 0.208343 H\n0.554359 0.770180 0.791658 H\n0.229819 0.445641 0.791658 H\n0.260553 0.260553 -0.000000 O\n0.739446 0.739446 -0.000000 O\n0.237445 0.762554 0.526630 F\n0.762555 0.237444 0.473371 F\n",
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{
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"structure_string": "Li8 Sn2 B4 O12\n1.0\n3.431616 0.000000 0.000000\n0.000000 8.831281 0.000000\n0.000000 0.000000 9.243509\nLi Sn B O\n8 2 4 12\ndirect\n0.500001 0.807271 0.979310 Li\n0.000000 0.992144 0.808147 Li\n0.500001 0.492144 0.691853 Li\n0.000000 0.307271 0.520690 Li\n0.000000 0.692729 0.479310 Li\n0.500001 0.507856 0.308147 Li\n0.000000 0.007856 0.191853 Li\n0.500001 0.192729 0.020690 Li\n0.000000 0.500000 0.000000 Sn\n0.500001 0.000000 0.500000 Sn\n0.500001 0.760539 0.229918 B\n0.000000 0.260539 0.270082 B\n0.500001 0.239461 0.770082 B\n0.000000 0.739461 0.729918 B\n0.000000 0.225462 0.123542 O\n0.500001 0.361521 0.867620 O\n0.000000 0.774538 0.876458 O\n0.500001 0.094560 0.825676 O\n0.000000 0.594560 0.674325 O\n0.500001 0.274538 0.623542 O\n0.000000 0.861521 0.632380 O\n0.000000 0.138479 0.367620 O\n0.500001 0.725462 0.376458 O\n0.000000 0.405440 0.325676 O\n0.500001 0.905440 0.174324 O\n0.500001 0.638479 0.132380 O\n",
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{
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"structure_string": "Li5 Co2 O2 F5\n1.0\n0.000000 -2.050259 -2.050259\n-0.000000 2.050259 -2.050259\n14.417815 -2.050259 -0.000000\nLi Co O F\n5 2 2 5\ndirect\n0.004610 0.995391 0.990782 Li\n0.281106 0.718895 0.437790 Li\n0.711449 0.288551 0.577102 Li\n0.142857 0.857143 0.714286 Li\n0.574266 0.425735 0.851470 Li\n0.425855 0.574146 0.148290 Co\n0.859860 0.140141 0.280281 Co\n0.932845 0.067155 0.134311 O\n0.352871 0.647130 0.294261 O\n0.505603 0.494398 0.988794 F\n0.780112 0.219889 0.439777 F\n0.211670 0.788331 0.576662 F\n0.642858 0.357143 0.714286 F\n0.074045 0.925956 0.851910 F\n",
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{
"id": "jvasp-96870",
"created_at": "2022-09-04T14:35:53.925279Z",
"updated_at": "2022-09-04T14:35:53.925305Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.834814 0.000000 0.000000\n-0.000000 6.834814 0.000000\n-0.000000 0.000000 14.543293\nLi B H O\n12 20 8 40\ndirect\n0.639040 0.348858 0.342837 Li\n0.305901 0.305901 0.000000 Li\n0.194099 0.805900 0.250000 Li\n0.805900 0.194099 0.750000 Li\n0.139040 0.151142 0.407163 Li\n0.860959 0.848858 0.907163 Li\n0.694099 0.694099 0.500000 Li\n0.651142 0.360959 0.157163 Li\n0.151142 0.139040 0.592837 Li\n0.848858 0.860959 0.092837 Li\n0.360959 0.651142 0.842837 Li\n0.348858 0.639040 0.657163 Li\n0.251775 0.008218 0.894542 B\n0.561886 0.561886 0.000000 B\n0.438113 0.438113 0.500000 B\n0.938113 0.061887 0.250000 B\n0.061887 0.938113 0.750000 B\n0.008218 0.251775 0.105457 B\n0.991781 0.748224 0.605457 B\n0.248225 0.508218 0.355457 B\n0.751775 0.491781 0.855457 B\n0.748224 0.991781 0.394542 B\n0.241443 0.751482 0.476798 B\n0.508218 0.248225 0.644542 B\n0.251482 0.258557 0.226798 B\n0.748517 0.741442 0.726798 B\n0.758557 0.248518 0.976798 B\n0.258557 0.251482 0.773202 B\n0.741442 0.748517 0.273202 B\n0.248518 0.758557 0.023202 B\n0.751482 0.241443 0.523202 B\n0.491781 0.751775 0.144542 B\n0.505290 0.911072 0.736896 H\n0.588928 0.005290 0.986896 H\n0.494709 0.088928 0.236896 H\n0.411072 0.994709 0.486896 H\n0.005290 0.588928 0.013104 H\n0.088928 0.494709 0.763104 H\n0.911072 0.505290 0.263104 H\n0.994709 0.411072 0.513104 H\n0.730372 0.035836 0.988175 O\n0.269627 0.964164 0.488175 O\n0.535836 0.769627 0.738175 O\n0.464164 0.230372 0.238175 O\n0.824317 0.125671 0.332627 O\n0.175682 0.874328 0.832627 O\n0.625671 0.675682 0.082628 O\n0.374328 0.324317 0.582627 O\n0.125671 0.824317 0.667372 O\n0.675682 0.625671 0.917372 O\n0.324317 0.374328 0.417372 O\n0.700524 0.224334 0.621892 O\n0.299475 0.775666 0.121892 O\n0.724334 0.799475 0.371892 O\n0.275666 0.200524 0.871892 O\n0.775666 0.299475 0.878107 O\n0.224334 0.700524 0.378107 O\n0.874328 0.175682 0.167372 O\n0.230372 0.464164 0.761824 O\n0.035836 0.730372 0.011824 O\n0.964164 0.269627 0.511824 O\n0.799475 0.724334 0.628107 O\n0.646378 0.405193 0.480156 O\n0.353621 0.594806 0.980156 O\n0.905193 0.853621 0.230156 O\n0.094807 0.146379 0.730156 O\n0.594806 0.353621 0.019844 O\n0.405193 0.646378 0.519844 O\n0.853621 0.905193 0.769844 O\n0.146379 0.094807 0.269844 O\n0.693452 0.049700 0.480947 O\n0.306547 0.950299 0.980947 O\n0.549700 0.806547 0.230947 O\n0.450299 0.193453 0.730947 O\n0.950299 0.306547 0.019053 O\n0.049700 0.693452 0.519053 O\n0.806547 0.549700 0.769053 O\n0.193453 0.450299 0.269053 O\n0.769627 0.535836 0.261824 O\n0.200524 0.275666 0.128108 O\n",
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"formula_full": "Li12 B20 H8 O40",
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{
"id": "jvasp-48488",
"created_at": "2022-09-04T14:35:58.103670Z",
"updated_at": "2022-09-04T14:35:58.103690Z",
"structure_string": "Na2 Ni2 P2 O8\n1.0\n2.655590 4.182965 -0.000000\n-2.655590 4.182965 -0.000000\n0.000000 -0.000000 6.702768\nNa Ni P O\n2 2 2 8\ndirect\n0.312594 0.312594 0.750000 Na\n0.687407 0.687407 0.250000 Na\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.337514 0.337514 0.250000 P\n0.662487 0.662487 0.750000 P\n0.209647 0.689332 0.250000 O\n0.310669 0.790354 0.750000 O\n0.232765 0.232765 0.436521 O\n0.767236 0.767236 0.563480 O\n0.232765 0.232765 0.063479 O\n0.767236 0.767236 0.936521 O\n0.790354 0.310669 0.750000 O\n0.689332 0.209647 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:36:01.274760Z",
"updated_at": "2022-09-04T14:36:01.274786Z",
"structure_string": "Cr6 B14 Br2 O26\n1.0\n7.457896 -0.000000 4.305819\n2.485966 7.031372 4.305819\n0.000000 0.000000 8.611637\nCr B Br O\n6 14 2 26\ndirect\n0.500001 0.500000 -0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.080223 0.759334 0.080222 B\n0.250001 0.750000 0.750000 B\n0.250001 0.750000 0.250000 B\n0.750001 0.250000 0.750000 B\n0.250000 0.250000 0.750000 B\n0.750001 0.250000 0.250000 B\n0.080222 0.080222 0.080222 B\n0.580223 0.580222 0.259334 B\n0.259334 0.580222 0.580223 B\n0.580223 0.259334 0.580223 B\n0.759334 0.080222 0.080222 B\n0.080222 0.080222 0.759334 B\n0.580223 0.580222 0.580223 B\n0.750001 0.750000 0.250000 B\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750000 Br\n0.000000 0.000000 0.000000 O\n0.704660 0.935754 0.101796 O\n0.101796 0.257790 0.704659 O\n0.204659 0.601795 0.435755 O\n0.757790 0.204659 0.435755 O\n0.757791 0.601795 0.204659 O\n0.757791 0.435754 0.601796 O\n0.935755 0.704659 0.257790 O\n0.257790 0.704659 0.101796 O\n0.257791 0.935754 0.704659 O\n0.935755 0.101796 0.704659 O\n0.704659 0.101796 0.257790 O\n0.101796 0.704659 0.935755 O\n0.704659 0.257790 0.935755 O\n0.101796 0.935754 0.257790 O\n0.935755 0.257790 0.101796 O\n0.204659 0.435754 0.757790 O\n0.435755 0.204659 0.601796 O\n0.435755 0.757790 0.204659 O\n0.601796 0.204659 0.757790 O\n0.204660 0.757790 0.601796 O\n0.601796 0.435754 0.204659 O\n0.257790 0.101796 0.935755 O\n0.601796 0.757790 0.435755 O\n0.435755 0.601795 0.757790 O\n0.500001 0.500000 0.500000 O\n",
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{
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"structure_string": "As2 S6 N4 F12\n1.0\n5.452982 0.015695 0.780905\n2.027736 7.319840 0.155981\n-0.003918 0.106379 9.436021\nAs S N F\n2 6 4 12\ndirect\n0.920298 0.224064 0.778928 As\n0.079701 0.775936 0.221072 As\n0.466779 0.200731 0.149521 S\n0.562921 0.740749 0.558845 S\n0.437079 0.259252 0.441156 S\n0.264182 0.644924 0.795002 S\n0.533221 0.799270 0.850479 S\n0.735818 0.355077 0.204998 S\n0.653342 0.818867 0.688843 N\n0.346657 0.181134 0.311157 N\n0.652730 0.350393 0.373647 N\n0.347269 0.649608 0.626354 N\n0.036012 0.580787 0.320379 F\n0.282495 0.627665 0.082925 F\n0.131819 0.966321 0.120615 F\n0.816723 0.778621 0.133038 F\n0.717505 0.372336 0.917075 F\n0.868181 0.033679 0.879385 F\n0.963987 0.419214 0.679621 F\n0.879104 0.923239 0.357779 F\n0.347944 0.765964 0.307322 F\n0.183277 0.221379 0.866962 F\n0.120895 0.076762 0.642221 F\n0.652056 0.234037 0.692679 F\n",
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{
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"structure_string": "Sr4 Zn4 Se8 O24\n1.0\n4.450386 0.055130 0.000000\n-0.744941 9.253571 0.000000\n0.000000 0.000000 15.151905\nSr Zn Se O\n4 4 8 24\ndirect\n0.253337 0.533028 0.882540 Sr\n0.753338 0.033028 0.617460 Sr\n0.746664 0.466972 0.117460 Sr\n0.246664 0.966972 0.382540 Sr\n0.268279 0.787840 0.142161 Zn\n0.768279 0.287840 0.357839 Zn\n0.231722 0.712160 0.642161 Zn\n0.731722 0.212160 0.857840 Zn\n0.193110 0.573265 0.302232 Se\n0.245927 0.287590 0.504896 Se\n0.745927 0.787590 0.995104 Se\n0.754074 0.712410 0.495104 Se\n0.693111 0.073265 0.197768 Se\n0.254074 0.212410 0.004896 Se\n0.806891 0.426735 0.697769 Se\n0.306890 0.926735 0.802232 Se\n0.229653 0.390371 0.035866 O\n0.823098 0.771862 0.108204 O\n0.956550 0.266056 0.684127 O\n0.323098 0.271862 0.391797 O\n0.176903 0.228138 0.891797 O\n0.633202 0.040394 0.786889 O\n0.860421 0.292424 0.489593 O\n0.139581 0.707576 0.510407 O\n0.709199 0.413117 0.810694 O\n0.790803 0.086883 0.310693 O\n0.866799 0.459606 0.286889 O\n0.366799 0.959606 0.213112 O\n0.676904 0.728138 0.608204 O\n0.270348 0.109629 0.535866 O\n0.770349 0.609629 0.964135 O\n0.543452 0.233944 0.184127 O\n0.729653 0.890371 0.464134 O\n0.209198 0.913117 0.689307 O\n0.133202 0.540394 0.713112 O\n0.360420 0.792424 0.010407 O\n0.456550 0.766056 0.815873 O\n0.290803 0.586883 0.189307 O\n0.639581 0.207576 0.989594 O\n0.043451 0.733944 0.315873 O\n",
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"elements": [
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"formula_full": "Sr4 Zn4 Se8 O24",
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{
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"created_at": "2022-09-04T14:36:05.152058Z",
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"structure_string": "Li2 V3 Cr1 O8\n1.0\n5.885863 0.051860 0.036671\n2.987844 5.071376 0.036671\n2.987844 1.725032 4.769116\nLi V Cr O\n2 3 1 8\ndirect\n0.125622 0.125622 0.125622 Li\n0.874376 0.874378 0.874378 Li\n-0.000001 0.500000 0.500000 V\n0.499999 -0.000000 0.500000 V\n0.499999 0.500000 -0.000000 V\n0.499999 0.500000 0.500000 Cr\n0.260368 0.260368 0.260368 O\n0.260115 0.260115 0.716511 O\n0.260115 0.716511 0.260116 O\n0.716510 0.260116 0.260116 O\n0.283488 0.739885 0.739885 O\n0.739883 0.283489 0.739885 O\n0.739883 0.739885 0.283490 O\n0.739630 0.739632 0.739632 O\n",
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"formula_full": "Li2 V3 Cr1 O8",
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{
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"created_at": "2022-09-04T14:35:58.125069Z",
"updated_at": "2022-09-04T14:35:58.125094Z",
"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n1.736096 -2.643752 -5.169805\n1.736096 -5.806574 -0.000000\n-3.433735 -4.189467 -2.563065\nLi Ni Bi O\n4 3 1 8\ndirect\n-0.000000 0.000001 0.500000 Li\n0.500000 0.000000 0.499999 Li\n0.000000 0.500001 0.499999 Li\n0.500001 0.500000 0.499999 Li\n0.500001 -0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000001 Ni\n0.500001 0.500000 -0.000001 Ni\n0.000000 0.000000 0.000000 Bi\n0.252308 0.252309 0.756329 O\n0.739055 0.252308 0.756329 O\n0.252308 0.739055 0.756329 O\n0.735561 0.735560 0.793319 O\n0.264441 0.264441 0.206678 O\n0.747693 0.260946 0.243668 O\n0.260947 0.747692 0.243668 O\n0.747694 0.747692 0.243668 O\n",
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"density": 5.803167128176345,
"density_atomic": 0.10339115339123316,
"volume": 154.75211829251813,
"volume_molar": 5.824618995410719,
"formula_full": "Li4 Ni3 Bi1 O8",
"formula_reduced": "Li4Ni3BiO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 1.9466143437500003,
"spacegroup": 166
},
{
"id": "jvasp-37190",
"created_at": "2022-09-04T14:35:53.921928Z",
"updated_at": "2022-09-04T14:35:53.921951Z",
"structure_string": "Mn1 Ga1 Fe1 Co1\n1.0\n2.848077 2.848077 -0.000000\n2.848077 -0.000000 -2.848077\n0.000000 2.848077 -2.848077\nMn Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Mn",
"density": 8.6051658948785,
"density_atomic": 0.08657147475078539,
"volume": 46.20459581536367,
"volume_molar": 6.956264493975675,
"formula_full": "Mn1 Ga1 Fe1 Co1",
"formula_reduced": "MnGaFeCo",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.597793991594828,
"spacegroup": 216
},
{
"id": "jvasp-42836",
"created_at": "2022-09-04T14:36:01.299519Z",
"updated_at": "2022-09-04T14:36:01.299547Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n2.725725 -2.939426 4.132321\n-2.814270 2.854767 4.132321\n-3.030627 -2.897669 4.237585\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 -0.000001 0.500000 Li\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 -0.000000 V\n-0.000001 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.766562 0.784341 0.974532 O\n0.244530 0.755497 0.480605 O\n0.215658 0.233437 0.525469 O\n0.755497 0.244529 0.980606 O\n0.244502 0.755469 0.019394 O\n0.784342 0.766562 0.474531 O\n0.755469 0.244501 0.519395 O\n0.233437 0.215658 0.025469 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-V",
"density": 4.220574847581434,
"density_atomic": 0.10232468319599883,
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"volume_molar": 5.885325585093512,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}