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{
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"results": [
{
"id": "jvasp-46697",
"created_at": "2022-09-04T14:38:07.770774Z",
"updated_at": "2022-09-04T14:38:07.770797Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.221437 -0.017105 -0.007206\n-0.229886 6.265611 -0.020806\n-0.270383 -0.271557 6.240233\nLi Mn O F\n2 6 2 10\ndirect\n0.488262 0.502214 0.514124 Li\n0.007029 0.016076 0.023043 Li\n0.726752 0.445514 0.913432 Mn\n0.065591 0.242351 0.550091 Mn\n0.589387 0.077830 0.263421 Mn\n0.437101 0.905933 0.752422 Mn\n0.926863 0.759215 0.426211 Mn\n0.262753 0.565760 0.057623 Mn\n0.460785 0.597162 0.819754 O\n0.909324 0.061492 0.321494 O\n0.933113 0.681961 0.073695 F\n0.688325 0.096944 0.909589 F\n0.067034 0.307859 0.900486 F\n0.406402 0.184217 0.548833 F\n0.817120 0.474150 0.582997 F\n0.187132 0.534737 0.390173 F\n0.545112 0.403570 0.205064 F\n0.090667 0.909607 0.705829 F\n0.576628 0.794806 0.449011 F\n0.314624 0.938596 0.092688 F\n",
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{
"id": "jvasp-46814",
"created_at": "2022-09-04T14:38:08.166721Z",
"updated_at": "2022-09-04T14:38:08.166737Z",
"structure_string": "Li6 Cu2 Sb2 O10\n1.0\n5.182487 -0.033228 -0.040112\n-1.327209 5.329599 0.057405\n-1.781640 -2.419657 7.188305\nLi Cu Sb O\n6 2 2 10\ndirect\n0.222800 0.877362 0.362612 Li\n0.415737 0.299051 0.812380 Li\n0.497788 0.469655 0.491548 Li\n0.286593 0.131585 0.104828 Li\n0.597596 0.696680 0.197652 Li\n0.776195 0.109313 0.615626 Li\n0.005674 0.498227 -0.000453 Cu\n0.708811 0.892160 0.904530 Cu\n0.885207 0.294654 0.297107 Sb\n0.108890 0.703580 0.700357 Sb\n0.664832 0.346172 0.069965 O\n0.054651 0.036716 0.827476 O\n0.346688 0.679623 0.939424 O\n0.146010 0.344672 0.553480 O\n0.223338 0.501961 0.240274 O\n0.462423 0.892009 0.668892 O\n0.552729 0.118273 0.352751 O\n0.788963 0.479047 0.756036 O\n0.866727 0.664044 0.445597 O\n0.933289 0.957368 0.166362 O\n",
"nsites": 20,
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"formula_full": "Li6 Cu2 Sb2 O10",
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"formula_anonymous": "ABC3D5",
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{
"id": "jvasp-104793",
"created_at": "2022-09-04T14:36:51.098991Z",
"updated_at": "2022-09-04T14:36:51.099015Z",
"structure_string": "Li1 Co3 O1 F5\n1.0\n4.380752 0.033304 2.475518\n-1.328147 4.717421 -2.551913\n-0.069701 0.057940 5.134928\nLi Co O F\n1 3 1 5\ndirect\n0.138673 0.434276 0.164944 Li\n0.364883 0.023582 0.346217 Co\n0.642375 0.957286 0.625657 Co\n0.829845 0.556294 0.874356 Co\n0.578432 0.760225 0.240891 O\n0.073661 0.255258 0.445306 F\n0.254897 0.765083 0.934934 F\n0.761882 0.243357 0.047005 F\n0.421331 0.266562 0.769623 F\n0.934015 0.738072 0.551074 F\n",
"nsites": 10,
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"elements": [
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"density": 4.54753096568691,
"density_atomic": 0.0929178762481556,
"volume": 107.6219173724227,
"volume_molar": 6.481143352778188,
"formula_full": "Li1 Co3 O1 F5",
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"spacegroup": 1
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{
"id": "jvasp-42645",
"created_at": "2022-09-04T14:36:10.799926Z",
"updated_at": "2022-09-04T14:36:10.799955Z",
"structure_string": "Li2 Co6 O2 F10\n1.0\n5.958807 -0.011053 -0.039958\n-0.247698 6.057440 -0.016483\n-0.189469 -0.268933 6.103568\nLi Co O F\n2 6 2 10\ndirect\n0.506637 0.499502 0.494190 Li\n0.995228 0.988763 0.986642 Li\n0.277347 0.100152 0.561497 Co\n0.928955 0.455041 0.756030 Co\n0.409743 0.727529 0.910160 Co\n0.562535 0.239062 0.103037 Co\n0.067621 0.577849 0.235722 Co\n0.750356 0.948974 0.426944 Co\n0.541295 0.169444 0.401756 O\n0.091017 0.668937 0.940179 O\n0.080573 0.934958 0.323017 F\n0.314563 0.087772 0.904843 F\n0.928030 0.102882 0.694735 F\n0.591937 0.440545 0.816628 F\n0.181147 0.419356 0.528770 F\n0.817359 0.616632 0.461550 F\n0.452168 0.800365 0.599008 F\n0.907563 0.289355 0.097727 F\n0.417697 0.540187 0.197677 F\n0.678227 0.892707 0.059892 F\n",
"nsites": 20,
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"formula_full": "Li2 Co6 O2 F10",
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{
"id": "jvasp-111639",
"created_at": "2022-09-04T14:38:50.605522Z",
"updated_at": "2022-09-04T14:38:50.605557Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.837731 -0.121105 -0.023109\n-1.121985 7.318654 -1.914989\n0.066874 0.019263 8.037455\nLi Mn Co O\n6 2 2 10\ndirect\n0.587444 0.175395 0.764156 Li\n0.809643 0.618789 0.414183 Li\n0.000000 0.000000 0.000000 Li\n0.190353 0.381211 0.585816 Li\n0.412553 0.824605 0.235843 Li\n-0.000001 -0.000000 0.500000 Li\n0.801590 0.603177 0.898638 Mn\n0.198407 0.396823 0.101361 Mn\n0.597481 0.195009 0.301812 Co\n0.402516 0.804991 0.698187 Co\n0.601759 0.203721 0.533464 O\n0.209223 0.418144 0.862510 O\n0.398238 0.796279 0.466535 O\n0.608905 0.217588 0.056060 O\n0.809097 0.617805 0.668624 O\n0.011525 0.022816 0.251675 O\n-0.011528 0.977183 0.748324 O\n0.190900 0.382195 0.331375 O\n0.391092 0.782412 0.943939 O\n0.790773 0.581856 0.137489 O\n",
"nsites": 20,
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.12050752836352935,
"volume": 165.96473491404578,
"volume_molar": 4.997314974242351,
"formula_full": "Li6 Mn2 Co2 O10",
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},
{
"id": "jvasp-33800",
"created_at": "2022-09-04T14:38:08.096223Z",
"updated_at": "2022-09-04T14:38:08.096249Z",
"structure_string": "B1 H6 C1 N3 F4\n1.0\n5.119907 -0.125189 -0.125387\n-0.133231 5.119703 -0.125387\n-0.133231 -0.133441 5.119498\nB H C N F\n1 6 1 3 4\ndirect\n0.421270 0.421269 0.421270 B\n0.744384 0.979407 0.297426 H\n0.979411 0.744382 0.297426 H\n0.297427 0.979405 0.744382 H\n0.979411 0.297425 0.744382 H\n0.297427 0.744384 0.979406 H\n0.744384 0.297428 0.979406 H\n0.008719 0.008719 0.008721 C\n0.905145 0.905143 0.217278 N\n0.905145 0.217278 0.905143 N\n0.217280 0.905143 0.905143 N\n0.465992 0.465992 0.154736 F\n0.465991 0.154736 0.465990 F\n0.154737 0.465992 0.465990 F\n0.587285 0.587286 0.587284 F\n",
"nsites": 15,
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"elements": [
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],
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"formula_full": "B1 H6 C1 N3 F4",
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{
"id": "jvasp-35119",
"created_at": "2022-09-04T14:37:39.929923Z",
"updated_at": "2022-09-04T14:37:39.929950Z",
"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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],
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"formula_full": "Ba2 Al2 Si8 N10 O6",
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},
{
"id": "jvasp-32687",
"created_at": "2022-09-04T14:36:44.643968Z",
"updated_at": "2022-09-04T14:36:44.643995Z",
"structure_string": "Co1 Sn1 C4 Cl3 O4\n1.0\n6.376165 -0.002055 -1.120337\n-1.334865 6.234734 -1.120848\n-0.001147 -0.001934 6.473672\nCo Sn C Cl O\n1 1 4 3 4\ndirect\n0.270842 0.270852 0.270840 Co\n-0.007478 -0.007494 -0.007479 Sn\n0.299386 0.053635 0.406939 C\n0.406976 0.299395 0.053619 C\n0.053622 0.406951 0.299392 C\n0.468380 0.468427 0.468400 C\n0.672169 0.878360 0.105963 Cl\n0.105918 0.672153 0.878356 Cl\n0.878378 0.105911 0.672184 Cl\n0.496812 0.321009 0.917247 O\n0.594920 0.594975 0.594955 O\n0.917247 0.496757 0.321022 O\n0.321015 0.917266 0.496751 O\n",
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"density_atomic": 0.05052273921222027,
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"volume_molar": 11.919664004566451,
"formula_full": "Co1 Sn1 C4 Cl3 O4",
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},
{
"id": "jvasp-48932",
"created_at": "2022-09-04T14:35:52.588779Z",
"updated_at": "2022-09-04T14:35:52.588809Z",
"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
"nsites": 23,
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"elements": [
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],
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"density_atomic": 0.08577238858659052,
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"formula_full": "Li3 V1 Cr1 P4 O14",
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{
"id": "jvasp-32416",
"created_at": "2022-09-04T14:38:02.971640Z",
"updated_at": "2022-09-04T14:38:02.971659Z",
"structure_string": "H20 C6 N2 Cl2 O8\n1.0\n5.418339 -0.096890 0.000000\n-1.682744 7.404524 0.000000\n0.000000 0.000000 8.585027\nH C N Cl O\n20 6 2 2 8\ndirect\n0.947020 0.733653 0.496581 H\n0.141002 0.613903 0.388518 H\n0.052798 0.266291 0.505312 H\n0.293266 0.081602 0.855806 H\n0.770026 0.142641 0.900306 H\n0.052981 0.266347 0.996581 H\n0.769914 0.142622 0.601678 H\n0.230087 0.857377 0.101677 H\n0.706728 0.918396 0.146081 H\n0.293273 0.081604 0.646081 H\n0.858918 0.386078 0.613423 H\n0.141083 0.613921 0.113423 H\n0.238525 0.359438 0.750928 H\n0.858999 0.386096 0.888518 H\n0.706735 0.918398 0.355806 H\n0.761476 0.640562 0.250928 H\n0.984090 0.036367 0.250942 H\n0.015911 0.963632 0.750942 H\n0.229974 0.857358 0.400306 H\n0.947202 0.733709 0.005312 H\n0.070441 0.737387 0.394997 C\n0.821994 0.918277 0.250943 C\n0.929560 0.262612 0.894997 C\n0.929459 0.262589 0.606934 C\n0.178007 0.081722 0.750944 C\n0.070542 0.737411 0.106934 C\n0.079875 0.249911 0.750946 N\n0.920126 0.750089 0.250946 N\n0.476163 0.703747 0.750921 Cl\n0.523838 0.296252 0.250921 Cl\n0.580022 0.805498 0.612541 O\n0.200186 0.669949 0.750929 O\n0.419979 0.194502 0.112541 O\n0.419964 0.194493 0.389291 O\n0.799814 0.330051 0.250929 O\n0.545797 0.527745 0.750923 O\n0.580037 0.805506 0.889291 O\n0.454204 0.472254 0.250923 O\n",
"nsites": 38,
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"formula_full": "H20 C6 N2 Cl2 O8",
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},
{
"id": "jvasp-39846",
"created_at": "2022-09-04T14:37:53.671455Z",
"updated_at": "2022-09-04T14:37:53.671478Z",
"structure_string": "Fe2 H8 Br6 N2\n1.0\n0.000000 7.416255 0.018044\n6.089898 0.000000 0.000000\n0.000000 -3.691278 -6.433235\nFe H Br N\n2 8 6 2\ndirect\n0.000041 0.013181 0.000034 Fe\n0.999959 0.513181 0.999968 Fe\n0.466256 0.790166 0.800412 H\n0.334276 0.788665 0.533321 H\n0.334332 0.565657 0.667566 H\n0.199141 0.788778 0.665369 H\n0.800859 0.288778 0.334632 H\n0.665724 0.288665 0.466681 H\n0.665668 0.065657 0.332435 H\n0.533743 0.290166 0.199589 H\n0.202802 0.264922 0.874001 Br\n0.671092 0.264892 0.797126 Br\n0.125876 0.264908 0.328756 Br\n0.797197 0.764922 0.126001 Br\n0.328908 0.764892 0.202875 Br\n0.874124 0.764909 0.671246 Br\n0.666518 0.235833 0.333352 N\n0.333481 0.735833 0.666649 N\n",
"nsites": 18,
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"elements": [
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],
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{
"id": "jvasp-29468",
"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Hg",
"As",
"S",
"Cl"
],
"chemical_system": "As-Cl-Hg-S",
"density": 6.224673883865601,
"density_atomic": 0.040144087852470076,
"volume": 448.38482981977774,
"volume_molar": 15.001314221240815,
"formula_full": "Hg6 As2 S8 Cl2",
"formula_reduced": "Hg3AsS4Cl",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.6312444019444444,
"spacegroup": 186
}
]
}