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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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{
"id": "jvasp-119663",
"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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"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
"formula_reduced": "CaMn2Cu3(RuO6)2",
"formula_anonymous": "AB2C2D3E12",
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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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],
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"density_atomic": 0.07644401242256861,
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"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
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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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"density_atomic": 0.09460354047186494,
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"volume_molar": 6.365661084101797,
"formula_full": "Ca2 Cr4 Cu6 Sb4 O24",
"formula_reduced": "CaCr2Cu3(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
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"spacegroup": 201
},
{
"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",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.06285520288640276,
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"formula_full": "Nb2 Bi3 Pb2 Cl1 O11",
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{
"id": "jvasp-87117",
"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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{
"id": "jvasp-57809",
"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": "2022-09-04T14:38:10.837451Z",
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"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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{
"id": "jvasp-54929",
"created_at": "2022-09-04T14:38:11.260518Z",
"updated_at": "2022-09-04T14:38:11.260546Z",
"structure_string": "Ca4 Zn4 Cu2 P6\n1.0\n2.026239 -3.509547 0.000000\n2.026239 3.509547 -0.000000\n0.000000 0.000000 21.427027\nCa Zn Cu P\n4 4 2 6\ndirect\n0.000000 0.000000 0.658923 Ca\n0.000000 0.000000 0.341077 Ca\n0.000000 0.000000 0.158923 Ca\n0.000000 0.000000 0.841077 Ca\n0.333333 0.666667 0.956847 Zn\n0.666667 0.333333 0.456847 Zn\n0.666667 0.333333 0.043153 Zn\n0.333333 0.666667 0.543153 Zn\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.576332 P\n0.333333 0.666667 0.423669 P\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.923669 P\n0.333333 0.666667 0.076331 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 16,
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"volume": 304.74293473774816,
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"formula_full": "Ca4 Zn4 Cu2 P6",
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{
"id": "jvasp-22951",
"created_at": "2022-09-04T14:38:19.984303Z",
"updated_at": "2022-09-04T14:38:19.984326Z",
"structure_string": "Sr8 Sn4 S12 F8\n1.0\n5.966276 -0.000000 0.000000\n-0.000000 5.951323 0.000000\n0.000000 0.000000 19.008294\nSr Sn S F\n8 4 12 8\ndirect\n0.246771 0.497318 0.073877 Sr\n0.746771 0.002682 0.426123 Sr\n0.253229 0.997318 0.926123 Sr\n0.753230 0.502681 0.573877 Sr\n0.246771 0.497318 0.426123 Sr\n0.746771 0.002682 0.073877 Sr\n0.253229 0.997318 0.573877 Sr\n0.753230 0.502681 0.926123 Sr\n0.156958 0.568996 0.750000 Sn\n0.656958 0.931003 0.750000 Sn\n0.843043 0.431003 0.250000 Sn\n0.343042 0.068996 0.250000 Sn\n0.744585 0.519026 0.750000 S\n0.257200 0.487743 0.631746 S\n0.757200 0.012256 0.868253 S\n0.242801 0.987743 0.368253 S\n0.742801 0.512256 0.131746 S\n0.244585 0.980973 0.750000 S\n0.257200 0.487743 0.868253 S\n0.255416 0.480973 0.250000 S\n0.757200 0.012256 0.631746 S\n0.242801 0.987743 0.131746 S\n0.742801 0.512256 0.368253 S\n0.755416 0.019027 0.250000 S\n0.000789 0.752529 0.499661 F\n0.500789 0.747470 0.499661 F\n0.000789 0.752529 0.000338 F\n0.999212 0.247470 0.500338 F\n0.499212 0.252530 0.999661 F\n0.499212 0.252530 0.500338 F\n0.999212 0.247470 0.999661 F\n0.500789 0.747470 0.000338 F\n",
"nsites": 32,
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"density_atomic": 0.04741218563615221,
"volume": 674.9319730917387,
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"formula_full": "Sr8 Sn4 S12 F8",
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{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
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],
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"volume": 641.7271805561624,
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"formula_full": "Pb8 C4 Br8 O12",
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"spacegroup": 127
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{
"id": "jvasp-108734",
"created_at": "2022-09-04T14:38:19.160571Z",
"updated_at": "2022-09-04T14:38:19.160601Z",
"structure_string": "Ta1 Tl3 Se2 S2\n1.0\n6.513932 0.165117 4.361279\n3.372008 5.641188 2.284049\n-0.057927 0.100961 6.645328\nTa Tl Se S\n1 3 2 2\ndirect\n0.010647 -0.010647 -0.010647 Ta\n0.463104 0.036896 0.036896 Tl\n0.963104 0.536896 0.536896 Tl\n0.518397 0.481603 0.481603 Tl\n0.006411 0.640551 -0.006411 Se\n0.359449 -0.006411 0.640551 Se\n0.011084 -0.011084 0.332199 S\n0.667800 0.332200 -0.011084 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ta",
"Tl",
"Se",
"S"
],
"chemical_system": "S-Se-Ta-Tl",
"density": 6.976069720490648,
"density_atomic": 0.03307461741274412,
"volume": 241.87732544768565,
"volume_molar": 18.207741256228662,
"formula_full": "Ta1 Tl3 Se2 S2",
"formula_reduced": "TaTl3(SeS)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.5666642166666669,
"spacegroup": 42
}
]
}