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{
"id": "jvasp-10006",
"created_at": "2022-09-04T14:38:10.837451Z",
"updated_at": "2022-09-04T14:38:10.837478Z",
"structure_string": "Ba3 Y2 Cu2 Pt1 O10\n1.0\n5.855283 0.000000 0.000000\n-2.927642 6.059377 -1.707238\n0.000000 -0.009960 7.460535\nBa Y Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847187 0.694374 0.460705 Ba\n0.152813 0.305626 0.539294 Ba\n0.311263 0.622526 0.126236 Y\n0.688737 0.377474 0.873763 Y\n0.410588 0.821174 0.800262 Cu\n0.589412 0.178826 0.199738 Cu\n0.500000 -0.000000 0.500000 Pt\n0.297209 0.036771 0.718715 O\n0.666844 0.333687 0.550170 O\n0.702791 0.963229 0.281284 O\n0.087209 0.632441 0.873014 O\n0.454768 0.367560 0.126985 O\n0.912791 0.367560 0.126985 O\n0.545232 0.632441 0.873014 O\n0.333156 0.666314 0.449829 O\n0.739561 0.036771 0.718715 O\n0.260439 0.963229 0.281284 O\n",
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{
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"created_at": "2022-09-04T14:37:51.714307Z",
"updated_at": "2022-09-04T14:37:51.714324Z",
"structure_string": "Ba3 Ho2 Cu2 Pt1 O10\n1.0\n5.846553 0.000000 0.000000\n-2.923277 6.043768 -1.709745\n0.000000 -0.014141 7.445705\nBa Ho Cu Pt O\n3 2 2 1 10\ndirect\n0.846874 0.693749 0.458920 Ba\n0.000000 0.000000 0.000000 Ba\n0.153126 0.306251 0.541080 Ba\n0.311264 0.622528 0.125916 Ho\n0.688735 0.377473 0.874084 Ho\n0.589204 0.178407 0.198640 Cu\n0.410796 0.821594 0.801360 Cu\n0.500000 0.000000 0.500000 Pt\n0.667192 0.334383 0.551057 O\n0.298358 0.038027 0.719677 O\n0.455320 0.368657 0.126376 O\n0.913336 0.368657 0.126376 O\n0.701641 0.961973 0.280324 O\n0.332808 0.665617 0.448943 O\n0.544679 0.631343 0.873625 O\n0.739670 0.038027 0.719677 O\n0.086663 0.631343 0.873625 O\n0.260330 0.961973 0.280324 O\n",
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{
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"created_at": "2022-09-04T14:35:45.774291Z",
"updated_at": "2022-09-04T14:35:45.774314Z",
"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n5.837798 0.000000 0.000000\n-2.918899 6.030660 -1.706184\n0.000000 -0.025033 7.434704\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.153402 0.306804 0.542842 Ba\n0.846598 0.693196 0.457159 Ba\n0.000000 0.000000 0.000000 Ba\n0.689156 0.378311 0.874460 Er\n0.310844 0.621690 0.125540 Er\n0.411035 0.822069 0.802362 Cu\n0.588965 0.177931 0.197639 Cu\n0.500000 0.000000 0.500000 Pt\n0.299164 0.038793 0.720451 O\n0.667654 0.335307 0.553065 O\n0.700837 0.961207 0.279549 O\n0.086539 0.630515 0.874657 O\n0.456024 0.369485 0.125344 O\n0.913461 0.369485 0.125344 O\n0.543976 0.630515 0.874657 O\n0.332347 0.664694 0.446935 O\n0.739631 0.038793 0.720451 O\n0.260370 0.961207 0.279549 O\n",
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"elements": [
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],
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"density_atomic": 0.06883492137552603,
"volume": 261.49517774272965,
"volume_molar": 8.748670935710763,
"formula_full": "Ba3 Er2 Cu2 Pt1 O10",
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{
"id": "jvasp-112354",
"created_at": "2022-09-04T14:38:26.457323Z",
"updated_at": "2022-09-04T14:38:26.457350Z",
"structure_string": "Nb2 Bi3 Pb2 Cl1 O11\n1.0\n3.937556 0.000000 0.000000\n0.000000 3.937556 0.000000\n-0.000000 -0.000000 19.496600\nNb Bi Pb Cl O\n2 3 2 1 11\ndirect\n0.500000 0.500000 0.883472 Nb\n0.500000 0.500000 0.116528 Nb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.599837 Bi\n0.500000 0.500000 0.400163 Bi\n0.000000 0.000000 0.728561 Pb\n0.000000 0.000000 0.271439 Pb\n0.000000 0.000000 0.500000 Cl\n0.500000 -0.000000 0.094572 O\n-0.000000 0.500000 0.905428 O\n0.500000 -0.000000 0.905428 O\n-0.000000 0.500000 0.343613 O\n0.500000 0.500000 0.209599 O\n-0.000000 0.500000 0.656387 O\n0.500000 -0.000000 0.656387 O\n-0.000000 0.500000 0.094572 O\n0.500000 0.500000 0.790401 O\n0.500000 -0.000000 0.343613 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Nb2 Bi3 Pb2 Cl1 O11",
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{
"id": "jvasp-116659",
"created_at": "2022-09-04T14:38:44.679609Z",
"updated_at": "2022-09-04T14:38:44.679638Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"elements": [
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"chemical_system": "C-Co-Fe-Ga-Sm",
"density": 8.245378624675478,
"density_atomic": 0.07644401242256861,
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"volume_molar": 7.877844934029234,
"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
"formula_reduced": "Sm2Ga2Fe12Co3C",
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{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
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"elements": [
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],
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"density": 6.049811555766381,
"density_atomic": 0.09460354047186494,
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"formula_full": "Ca2 Cr4 Cu6 Sb4 O24",
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{
"id": "jvasp-113078",
"created_at": "2022-09-04T14:38:46.971963Z",
"updated_at": "2022-09-04T14:38:46.971989Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
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{
"id": "jvasp-122466",
"created_at": "2022-09-04T14:38:54.108663Z",
"updated_at": "2022-09-04T14:38:54.108700Z",
"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n5.273271 0.001865 7.905640\n2.396093 4.697460 7.905640\n0.003043 0.001865 9.502975\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.747846 0.747844 0.747848 Sr\n0.500000 0.499999 0.500001 Sr\n0.252154 0.252153 0.252155 Sr\n0.124474 0.124474 0.124475 Ti\n0.875525 0.875524 0.875528 Ti\n0.625242 0.625241 0.625243 Mn\n0.374758 0.374757 0.374759 Mn\n0.000000 0.000000 0.000000 Bi\n0.250217 0.752703 0.752705 O\n-0.000000 0.499999 0.500001 O\n-0.000000 -0.000001 0.500001 O\n0.247296 0.247295 0.749784 O\n0.752703 0.752703 0.250219 O\n0.500000 -0.000001 0.500001 O\n0.752704 0.250216 0.752705 O\n-0.000000 0.500000 0.000000 O\n0.749782 0.247295 0.247297 O\n0.247296 0.749782 0.247297 O\n0.500000 0.499999 0.000001 O\n0.500000 -0.000001 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:52.728927Z",
"updated_at": "2022-09-04T14:38:52.728937Z",
"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.614473 0.000700 -0.041853\n-0.015657 5.790295 -0.000422\n-0.006631 0.000254 7.976423\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.502926 0.999391 0.497760 Li\n0.997613 0.497054 0.002012 Li\n0.512494 0.551436 0.749359 La\n0.988882 0.049080 0.749735 La\n0.487119 0.448802 0.251373 La\n0.015125 0.942111 0.247590 Nd\n0.998140 0.498954 0.498427 Sb\n0.501873 0.001012 0.001859 Sb\n0.305709 0.717554 0.053363 O\n0.807073 0.785374 0.549261 O\n0.789805 0.806684 0.955636 O\n0.284368 0.697539 0.451905 O\n0.212238 0.192678 0.050469 O\n0.409587 0.972042 0.758428 O\n0.602126 0.029789 0.243270 O\n0.091649 0.470512 0.741635 O\n0.186457 0.211618 0.446707 O\n0.907335 0.533446 0.255988 O\n0.708007 0.306924 0.545508 O\n0.691465 0.288002 0.949717 O\n",
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{
"id": "jvasp-119207",
"created_at": "2022-09-04T14:38:52.241732Z",
"updated_at": "2022-09-04T14:38:52.241757Z",
"structure_string": "Ca2 La2 Ti3 Cu1 O12\n1.0\n3.874420 -0.000000 0.000000\n0.000000 3.874420 0.000000\n-0.000000 -0.000000 15.849741\nCa La Ti Cu O\n2 2 3 1 12\ndirect\n0.500000 0.500000 0.621433 Ca\n0.500000 0.500000 0.378567 Ca\n0.500000 0.500000 0.883818 La\n0.500000 0.500000 0.116182 La\n0.000000 0.000000 0.745180 Ti\n0.000000 0.000000 0.254820 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.377851 O\n0.000000 0.000000 0.622149 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.254134 O\n0.000000 0.000000 0.134116 O\n-0.000000 0.500000 0.745866 O\n0.500000 0.000000 0.745866 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.865884 O\n0.500000 0.000000 0.254134 O\n-0.000000 0.500000 0.500000 O\n",
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"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
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{
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"created_at": "2022-09-04T14:36:15.645038Z",
"updated_at": "2022-09-04T14:36:15.645059Z",
"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Al",
"Mo",
"As",
"O"
],
"chemical_system": "Al-As-Li-Mo-O",
"density": 4.099063966562173,
"density_atomic": 0.08851767991964382,
"volume": 248.5379194300117,
"volume_molar": 6.803319704568497,
"formula_full": "Li3 Al1 Mo2 As2 O14",
"formula_reduced": "Li3AlMo2(AsO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy_above_hull": 3.030784868181818,
"spacegroup": 2
}
]
}