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{
"id": "jvasp-99960",
"created_at": "2022-09-04T14:36:32.794495Z",
"updated_at": "2022-09-04T14:36:32.794529Z",
"structure_string": "Mn2 Cu1 Ni1 Sb2\n1.0\n4.069143 0.003950 6.136374\n1.852639 3.622937 6.136374\n0.006450 0.003950 7.362947\nMn Cu Ni Sb\n2 1 1 2\ndirect\n0.252826 0.252826 0.252826 Mn\n0.747412 0.747413 0.747412 Mn\n0.875441 0.875442 0.875441 Cu\n0.374438 0.374439 0.374438 Ni\n0.002311 0.002311 0.002311 Sb\n0.497570 0.497571 0.497570 Sb\n",
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{
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"updated_at": "2022-09-04T14:36:13.136235Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n5.106368 0.002878 1.361254\n1.534667 6.146494 0.727836\n0.032237 0.024351 6.376732\nLi Fe Si O\n2 2 4 12\ndirect\n0.750001 0.261343 0.738656 Li\n0.250001 0.738656 0.261344 Li\n0.750001 0.915339 0.084660 Fe\n0.250001 0.084660 0.915339 Fe\n0.758035 0.795881 0.607577 Si\n0.241967 0.204119 0.392422 Si\n0.258035 0.607577 0.795881 Si\n0.741967 0.392422 0.204119 Si\n0.051992 0.645435 0.636223 O\n0.551993 0.636223 0.645435 O\n0.143411 0.801140 0.975129 O\n0.177547 0.099264 0.637704 O\n0.856591 0.198859 0.024870 O\n0.948009 0.354564 0.363776 O\n0.356591 0.024871 0.198859 O\n0.822455 0.900735 0.362295 O\n0.677547 0.637704 0.099264 O\n0.322455 0.362295 0.900735 O\n0.448009 0.363776 0.354564 O\n0.643411 0.975129 0.801141 O\n",
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{
"id": "jvasp-103973",
"created_at": "2022-09-04T14:36:39.892846Z",
"updated_at": "2022-09-04T14:36:39.892856Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.769824 -0.515650 -0.261671\n-1.622102 4.388668 -0.152365\n-0.394361 0.008003 11.718275\nCd H C O\n1 10 7 4\ndirect\n0.184325 0.005358 0.195810 Cd\n0.842935 0.189188 0.585880 H\n0.947393 0.240796 0.807147 H\n0.461239 0.385085 0.805519 H\n0.495040 0.852054 0.694469 H\n0.980804 0.708308 0.696057 H\n0.078666 0.758293 0.915652 H\n0.589002 0.917919 0.912375 H\n0.878017 0.662657 0.475941 H\n0.388775 0.806502 0.474634 H\n0.357205 0.334219 0.584153 H\n0.034324 0.384554 0.365285 C\n0.105775 0.582323 0.477101 C\n0.127241 0.412679 0.585589 C\n0.210699 0.628464 0.695316 C\n0.230576 0.463734 0.805512 C\n0.314932 0.686833 0.912890 C\n0.355420 0.551133 0.026825 C\n0.251817 0.253077 0.028766 O\n-0.100250 0.453974 0.271317 O\n0.119778 0.151166 0.369425 O\n0.499828 0.750022 0.118179 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
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"density": 2.447118863542656,
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"volume": 183.59560384090742,
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"formula_full": "Cd1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
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},
{
"id": "jvasp-95220",
"created_at": "2022-09-04T14:36:13.016492Z",
"updated_at": "2022-09-04T14:36:13.016517Z",
"structure_string": "Ca4 B6 H26 O26\n1.0\n7.927899 -0.017169 -0.651993\n-3.282973 8.601988 -3.487014\n-0.016008 -0.008041 7.249991\nCa B H O\n4 6 26 26\ndirect\n0.917712 0.965123 0.741138 Ca\n0.082288 0.034877 0.258863 Ca\n0.886873 0.329593 0.581310 Ca\n0.113127 0.670408 0.418691 Ca\n0.716675 0.973316 0.364653 B\n0.283326 0.026684 0.635348 B\n0.761802 0.711631 0.310609 B\n0.238199 0.288369 0.689392 B\n0.469138 0.711023 0.138720 B\n0.530862 0.288977 0.861281 B\n0.430065 0.142082 0.108383 H\n0.562171 0.003943 0.834786 H\n0.437830 0.996057 0.165215 H\n0.990337 0.690495 0.808898 H\n0.009664 0.309505 0.191103 H\n0.457087 0.623109 0.422140 H\n0.568190 0.351122 0.345444 H\n0.431810 0.648878 0.654557 H\n0.542913 0.376891 0.577861 H\n0.569935 0.857918 0.891618 H\n0.853092 0.369697 0.149794 H\n0.211163 0.226205 0.066022 H\n0.146909 0.630303 0.850207 H\n0.501455 0.431213 0.132051 H\n0.788837 0.773795 0.933979 H\n0.371397 0.913804 0.369954 H\n0.749894 0.056965 0.135690 H\n0.250107 0.943035 0.864311 H\n0.744130 0.593667 0.507187 H\n0.628603 0.086196 0.630047 H\n0.905121 0.705275 0.084881 H\n0.094880 0.294725 0.915120 H\n0.223742 0.533538 0.023244 H\n0.776258 0.466462 0.976757 H\n0.255870 0.406333 0.492814 H\n0.498546 0.568788 0.867949 H\n0.950897 0.389587 0.260385 O\n0.512117 0.680931 0.931070 O\n0.487883 0.319069 0.068931 O\n0.529658 0.880917 0.255789 O\n0.470342 0.119083 0.744212 O\n0.642032 0.954672 0.878014 O\n0.079508 0.181306 0.051642 O\n0.357968 0.045328 0.121987 O\n0.049103 0.610414 0.739616 O\n0.726844 0.355711 0.875206 O\n0.920492 0.818694 0.948359 O\n0.273156 0.644289 0.124795 O\n0.817223 0.691897 0.499151 O\n0.564894 0.639332 0.240471 O\n0.132367 0.357966 0.833366 O\n0.867633 0.642035 0.166635 O\n0.182778 0.308103 0.500850 O\n0.170915 0.121110 0.639660 O\n0.829085 0.878890 0.360341 O\n0.197551 0.910343 0.719683 O\n0.802449 0.089658 0.280318 O\n0.260389 0.926725 0.418658 O\n0.739611 0.073275 0.581343 O\n0.631984 0.394108 0.488066 O\n0.435106 0.360668 0.759530 O\n0.368016 0.605893 0.511935 O\n",
"nsites": 62,
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"elements": [
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],
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"density_atomic": 0.12558761214504133,
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"formula_full": "Ca4 B6 H26 O26",
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},
{
"id": "jvasp-62306",
"created_at": "2022-09-04T14:36:12.981403Z",
"updated_at": "2022-09-04T14:36:12.981434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.897640 -0.000000 0.000000\n0.000000 5.920657 0.000000\n0.000000 0.000000 10.327011\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993660 0.750000 0.729239 Ni\n0.493660 0.250000 0.770761 Ni\n0.006340 0.250000 0.270761 Ni\n0.506340 0.750000 0.229239 Ni\n0.062219 0.750000 0.406578 As\n0.562219 0.250000 0.093422 As\n0.937781 0.250000 0.593422 As\n0.437781 0.750000 0.906578 As\n0.228383 0.975619 0.330683 O\n0.728383 0.024381 0.169317 O\n0.228383 0.524381 0.330683 O\n0.728383 0.475619 0.169317 O\n0.771617 0.024381 0.669317 O\n0.271617 0.975619 0.830683 O\n0.292870 0.750000 0.059382 O\n0.286720 0.250000 0.594324 O\n0.707130 0.250000 0.940618 O\n0.207130 0.750000 0.559382 O\n0.713280 0.750000 0.405676 O\n0.213280 0.250000 0.094324 O\n0.271617 0.524381 0.830683 O\n0.786720 0.750000 0.905676 O\n0.792870 0.250000 0.440618 O\n0.771617 0.475619 0.669317 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Ni4 As4 O16",
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{
"id": "jvasp-100086",
"created_at": "2022-09-04T14:36:37.963006Z",
"updated_at": "2022-09-04T14:36:37.963022Z",
"structure_string": "K2 Li1 Ru1 F6\n1.0\n4.945105 -0.000000 2.855057\n1.648369 4.662289 2.855057\n0.000000 0.000000 5.710116\nK Li Ru F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Ru\n0.750634 0.249367 0.249367 F\n0.249368 0.249367 0.750633 F\n0.249368 0.750633 0.750634 F\n0.249368 0.750633 0.249368 F\n0.750634 0.249367 0.750633 F\n0.750634 0.750633 0.249368 F\n",
"nsites": 10,
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],
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"density": 3.786494068585502,
"density_atomic": 0.0759591963217296,
"volume": 131.6496288039228,
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"formula_full": "K2 Li1 Ru1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-99685",
"created_at": "2022-09-04T14:36:37.069783Z",
"updated_at": "2022-09-04T14:36:37.069813Z",
"structure_string": "Na1 Li2 Ir1 F6\n1.0\n5.072632 0.000000 2.928685\n1.690877 4.782522 2.928685\n0.000000 0.000000 5.857370\nNa Li Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 Ir\n0.243055 0.243055 0.756946 F\n0.243055 0.756945 0.756946 F\n0.756945 0.756945 0.243056 F\n0.243055 0.756945 0.243056 F\n0.756945 0.243055 0.756946 F\n0.756945 0.243055 0.243056 F\n",
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{
"id": "jvasp-97719",
"created_at": "2022-09-04T14:36:10.026513Z",
"updated_at": "2022-09-04T14:36:10.026525Z",
"structure_string": "Ca4 Bi8 B8 O28\n1.0\n5.461506 0.000000 0.000000\n0.000000 8.912436 0.000000\n0.000000 0.000000 12.518304\nCa Bi B O\n4 8 8 28\ndirect\n0.546172 0.833120 0.998227 Ca\n0.953830 0.333120 0.998227 Ca\n0.046171 0.666881 0.498227 Ca\n0.453829 0.166880 0.498227 Ca\n0.057725 0.670532 0.160869 Bi\n0.557725 0.829469 0.660869 Bi\n0.942276 0.329469 0.660869 Bi\n0.442277 0.170528 0.835583 Bi\n0.557724 0.829473 0.335583 Bi\n0.057723 0.670528 0.835583 Bi\n0.442276 0.170531 0.160869 Bi\n0.942278 0.329472 0.335583 Bi\n0.990898 0.014973 0.630404 B\n0.990888 0.014978 0.366044 B\n0.009112 0.985023 0.866044 B\n0.490888 0.485022 0.866044 B\n0.009103 0.985027 0.130404 B\n0.509113 0.514978 0.366044 B\n0.490897 0.485027 0.130404 B\n0.509103 0.514974 0.630404 B\n0.467242 0.638677 0.869140 O\n0.540722 0.133697 0.998227 O\n0.206868 0.091790 0.640816 O\n0.293132 0.591790 0.640816 O\n0.726024 0.599689 0.628135 O\n0.459279 0.866303 0.498227 O\n0.773961 0.099689 0.368295 O\n0.532757 0.361321 0.627310 O\n0.293143 0.591795 0.355648 O\n0.793143 0.908205 0.855647 O\n0.967244 0.861321 0.627310 O\n0.959279 0.633697 0.998227 O\n0.706869 0.408210 0.140816 O\n0.793133 0.908210 0.140816 O\n0.467244 0.638680 0.127310 O\n0.532759 0.361324 0.369140 O\n0.967242 0.861324 0.369140 O\n0.032759 0.138676 0.869140 O\n0.726040 0.599689 0.368295 O\n0.706858 0.408205 0.855647 O\n0.226024 0.900312 0.128135 O\n0.040721 0.366303 0.498227 O\n0.273976 0.400312 0.128135 O\n0.273960 0.400311 0.868295 O\n0.226040 0.900312 0.868295 O\n0.773977 0.099688 0.628135 O\n0.206857 0.091795 0.355648 O\n0.032756 0.138679 0.127310 O\n",
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},
{
"id": "jvasp-99544",
"created_at": "2022-09-04T14:36:40.039362Z",
"updated_at": "2022-09-04T14:36:40.039391Z",
"structure_string": "Tm2 Si2 Ru4 C2\n1.0\n5.904839 -0.012133 0.000000\n-4.710156 3.561137 0.000000\n-0.000000 -0.000000 7.113833\nTm Si Ru C\n2 2 4 2\ndirect\n0.545725 0.454276 0.250000 Tm\n0.454276 0.545726 0.750000 Tm\n0.267885 0.732116 0.250000 Si\n0.732116 0.267886 0.750000 Si\n0.837001 0.163000 0.055070 Ru\n0.163000 0.837002 0.944929 Ru\n0.163000 0.837002 0.555070 Ru\n0.837001 0.163000 0.444929 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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],
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"volume": 149.18271443643593,
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"formula_full": "Tm2 Si2 Ru4 C2",
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"spacegroup": 63
},
{
"id": "jvasp-96080",
"created_at": "2022-09-04T14:36:09.587553Z",
"updated_at": "2022-09-04T14:36:09.587579Z",
"structure_string": "Mn2 V2 Cu2 O8\n1.0\n5.237649 0.048967 0.000000\n-2.033740 4.826931 -0.000000\n-0.000000 0.000000 6.352399\nMn V Cu O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.358099 0.641901 0.750000 V\n0.641902 0.358099 0.250000 V\n0.668963 0.331037 0.750000 Cu\n0.331037 0.668963 0.250000 Cu\n0.239838 0.760162 0.971082 O\n0.760163 0.239838 0.471082 O\n0.760163 0.239838 0.028918 O\n0.239838 0.760162 0.528918 O\n0.227943 0.270872 0.750000 O\n0.772057 0.729128 0.250000 O\n0.729128 0.772057 0.750000 O\n0.270872 0.227943 0.250000 O\n",
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],
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"density_atomic": 0.08683112709092367,
"volume": 161.2325034700995,
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"formula_full": "Mn2 V2 Cu2 O8",
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},
{
"id": "jvasp-101664",
"created_at": "2022-09-04T14:36:40.969024Z",
"updated_at": "2022-09-04T14:36:40.969047Z",
"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n5.345110 -0.000000 3.086001\n1.781703 5.039418 3.086001\n-0.000000 -0.000000 6.172001\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.757865 0.242135 0.242134 O\n0.242134 0.757866 0.757865 O\n0.242134 0.757866 0.242135 O\n0.757865 0.242135 0.757865 O\n0.242134 0.242135 0.757865 O\n0.757865 0.757866 0.242134 O\n",
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"formula_full": "Ba2 Ca1 Bi1 O6",
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{
"id": "jvasp-91431",
"created_at": "2022-09-04T14:36:12.934292Z",
"updated_at": "2022-09-04T14:36:12.934315Z",
"structure_string": "K4 U4 Cr4 O24\n1.0\n6.408733 0.000000 -1.611873\n0.000000 8.353596 0.000000\n0.007423 0.000000 10.428924\nK U Cr O\n4 4 4 24\ndirect\n0.960412 0.732256 0.150911 K\n0.039588 0.232256 0.349089 K\n0.039587 0.267744 0.849089 K\n0.960411 0.767745 0.650910 K\n0.483172 0.023462 0.177743 U\n0.516827 0.523462 0.322257 U\n0.516827 0.976539 0.822257 U\n0.483172 0.476539 0.677742 U\n0.377028 0.643021 0.946642 Cr\n0.622971 0.143021 0.553358 Cr\n0.622971 0.356980 0.053358 Cr\n0.377028 0.856980 0.446642 Cr\n0.533919 0.157570 0.991407 O\n0.134904 0.868177 0.444164 O\n0.865096 0.368177 0.055836 O\n0.201841 0.430210 0.625093 O\n0.798157 0.930211 0.874907 O\n0.798158 0.569790 0.374907 O\n0.201842 0.069790 0.125093 O\n0.533919 0.342430 0.491407 O\n0.466080 0.842431 0.008593 O\n0.466080 0.657570 0.508592 O\n0.764253 0.521486 0.736516 O\n0.408822 0.791557 0.284712 O\n0.235746 0.478515 0.263485 O\n0.764253 0.978515 0.236515 O\n0.591177 0.208443 0.715287 O\n0.408822 0.708444 0.784712 O\n0.134903 0.631823 0.944163 O\n0.591177 0.291557 0.215288 O\n0.450702 0.063656 0.396219 O\n0.549297 0.563656 0.103781 O\n0.549297 0.936345 0.603781 O\n0.450702 0.436345 0.896218 O\n0.235746 0.021486 0.763484 O\n0.865095 0.131823 0.555836 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"U",
"Cr",
"O"
],
"chemical_system": "Cr-K-O-U",
"density": 5.05658649899564,
"density_atomic": 0.06446731934713554,
"volume": 558.4224745898262,
"volume_molar": 9.341385404242935,
"formula_full": "K4 U4 Cr4 O24",
"formula_reduced": "KUCrO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.898369155555556,
"spacegroup": 14
}
]
}