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{
"id": "jvasp-112197",
"created_at": "2022-09-04T14:38:45.512459Z",
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"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855065 0.026831 -0.233346\n-0.563846 4.323288 -0.553964\n-0.226463 -0.071559 15.040204\nCd H C O\n1 16 10 4\ndirect\n0.506414 0.008784 0.145015 Cd\n0.529357 0.827894 0.523873 H\n0.238590 0.598481 0.918747 H\n0.834315 0.613846 0.963384 H\n0.952834 0.477051 0.761463 H\n0.534771 0.490374 0.799233 H\n0.670124 0.373500 0.600664 H\n0.246901 0.363571 0.636656 H\n0.392787 0.269140 0.438254 H\n0.962600 0.226816 0.471296 H\n0.037346 0.034409 0.850946 H\n0.628435 0.068123 0.892833 H\n0.778521 0.930849 0.687613 H\n0.360031 0.935448 0.726128 H\n0.302625 0.719889 0.360049 H\n0.878281 0.671870 0.394082 H\n0.107121 0.808314 0.560706 H\n0.161929 0.337283 0.026563 C\n0.022039 0.455096 0.942643 C\n0.851676 0.200854 0.867919 C\n0.730483 0.332512 0.783094 C\n0.579290 0.084290 0.704670 C\n0.186911 0.100964 0.456862 C\n0.318797 0.969253 0.540703 C\n0.082299 0.846372 0.376965 C\n0.928528 0.950640 0.292356 C\n0.453692 0.217403 0.620498 C\n0.429664 0.485401 0.075468 O\n0.994895 0.814521 0.215148 O\n0.715177 0.151035 0.296648 O\n0.023975 0.078375 0.046166 O\n",
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{
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"structure_string": "Ag2 Bi4 Se6 Cl2\n1.0\n0.000000 8.122489 0.004152\n4.143068 0.000000 0.000000\n0.000000 -2.769421 -10.871127\nAg Bi Se Cl\n2 4 6 2\ndirect\n0.049963 0.750000 0.412883 Ag\n0.950038 0.250000 0.587118 Ag\n0.807719 0.250000 0.066736 Bi\n0.192281 0.750000 0.933264 Bi\n0.532387 0.750000 0.341186 Bi\n0.467614 0.250000 0.658814 Bi\n0.797631 0.250000 0.335393 Se\n0.954667 0.250000 0.847814 Se\n0.309390 0.250000 0.410752 Se\n0.690611 0.750000 0.589249 Se\n0.202369 0.750000 0.664607 Se\n0.045333 0.750000 0.152186 Se\n0.406092 0.250000 0.098003 Cl\n0.593908 0.750000 0.901997 Cl\n",
"nsites": 14,
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],
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-111471",
"created_at": "2022-09-04T14:38:40.311682Z",
"updated_at": "2022-09-04T14:38:40.311721Z",
"structure_string": "In2 Ni2 Ag4 F14\n1.0\n6.716110 -0.043314 -3.627355\n-2.235865 6.147241 -3.934214\n0.044358 0.043314 7.632946\nIn Ni Ag F\n2 2 4 14\ndirect\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500001 In\n0.500000 0.500000 0.500001 Ni\n0.500000 0.000000 0.000001 Ni\n0.500000 0.500000 0.000001 Ag\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.131882 0.399206 0.732675 F\n0.420691 0.250000 0.170692 F\n0.811602 0.172031 0.222824 F\n0.550792 0.327969 0.639571 F\n0.550792 0.911221 0.222824 F\n0.811601 0.588779 0.639571 F\n0.188398 0.827969 0.777177 F\n0.449208 0.088778 0.777177 F\n0.449207 0.672031 0.360431 F\n0.833468 0.100793 0.732676 F\n0.166532 0.899207 0.267326 F\n0.868117 0.600793 0.267326 F\n0.188398 0.411221 0.360430 F\n0.579308 0.750000 0.829310 F\n",
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{
"id": "jvasp-111478",
"created_at": "2022-09-04T14:38:40.284247Z",
"updated_at": "2022-09-04T14:38:40.284269Z",
"structure_string": "Ba1 In1 Fe4 O7\n1.0\n5.455122 0.000000 3.149516\n1.818374 5.143138 3.149516\n0.000000 0.000000 6.299033\nBa In Fe O\n1 1 4 7\ndirect\n0.749999 0.750000 0.750001 Ba\n0.000000 0.000000 0.000000 In\n0.380441 0.380441 0.380442 Fe\n0.380441 0.380441 0.858677 Fe\n0.380440 0.858677 0.380442 Fe\n0.858676 0.380441 0.380442 Fe\n0.755681 0.244319 0.244319 O\n0.244318 0.755682 0.755682 O\n0.244318 0.755682 0.244319 O\n0.755681 0.244319 0.755682 O\n0.244318 0.244319 0.755682 O\n0.755681 0.755682 0.244320 O\n0.250000 0.250000 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:32.874050Z",
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"structure_string": "Ba10 Ru4 Cl4 O18\n1.0\n2.932434 -5.079124 0.000000\n2.932434 5.079124 -0.000000\n0.000000 -0.000000 25.216687\nBa Ru Cl O\n10 4 4 18\ndirect\n0.666666 0.333333 0.829296 Ba\n0.333333 0.666666 0.170704 Ba\n0.333333 0.666666 0.581404 Ba\n0.333333 0.666666 0.329296 Ba\n0.333333 0.666666 0.918596 Ba\n0.666666 0.333333 0.081404 Ba\n0.666666 0.333333 0.418596 Ba\n0.666666 0.333333 0.670704 Ba\n0.666666 0.333333 0.250000 Ba\n0.333333 0.666666 0.750000 Ba\n0.000000 0.000000 0.806173 Ru\n0.000000 0.000000 0.306173 Ru\n0.000000 0.000000 0.193827 Ru\n0.000000 0.000000 0.693827 Ru\n0.333333 0.666666 0.045990 Cl\n0.666666 0.333333 0.954010 Cl\n0.666666 0.333333 0.545990 Cl\n0.333333 0.666666 0.454010 Cl\n0.848764 0.151235 0.750000 O\n0.160390 0.320781 0.655789 O\n0.679218 0.839609 0.655789 O\n0.160390 0.839609 0.844212 O\n0.839609 0.679218 0.344211 O\n0.302469 0.151235 0.750000 O\n0.839609 0.160390 0.344211 O\n0.160390 0.839609 0.655789 O\n0.848764 0.697530 0.750000 O\n0.320781 0.160390 0.344211 O\n0.679218 0.839609 0.844212 O\n0.320781 0.160390 0.155789 O\n0.839609 0.679218 0.155789 O\n0.160390 0.320781 0.844212 O\n0.697530 0.848764 0.250000 O\n0.151235 0.302469 0.250000 O\n0.151235 0.848764 0.250000 O\n0.839609 0.160390 0.155789 O\n",
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"formula_full": "Ba10 Ru4 Cl4 O18",
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{
"id": "jvasp-112415",
"created_at": "2022-09-04T14:38:40.088084Z",
"updated_at": "2022-09-04T14:38:40.088119Z",
"structure_string": "Li6 Mo2 P4 O16\n1.0\n9.043157 0.000000 0.000000\n-0.000000 4.037899 2.836018\n-0.000000 0.054892 7.780321\nLi Mo P O\n6 2 4 16\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.139292 0.314482 0.692500 Li\n0.860708 0.685518 0.307501 Li\n0.639292 0.685518 0.807501 Li\n0.360708 0.314482 0.192500 Li\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.182756 0.803823 0.220044 P\n0.682756 0.196177 0.279957 P\n0.317244 0.803823 0.720044 P\n0.817244 0.196177 0.779957 P\n0.400327 0.744352 0.908937 O\n0.346135 0.509679 0.700910 O\n0.146251 0.838987 0.741406 O\n0.367308 0.136901 0.512287 O\n0.900327 0.255647 0.591064 O\n0.099674 0.744352 0.408937 O\n0.599674 0.255648 0.091063 O\n0.846135 0.490321 0.799090 O\n0.153865 0.509679 0.200910 O\n0.867309 0.863098 0.987713 O\n0.632692 0.863098 0.487713 O\n0.132692 0.136902 0.012287 O\n0.353749 0.838988 0.241406 O\n0.646251 0.161012 0.758594 O\n0.653865 0.490321 0.299090 O\n0.853750 0.161012 0.258594 O\n",
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{
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"created_at": "2022-09-04T14:38:40.100242Z",
"updated_at": "2022-09-04T14:38:40.100272Z",
"structure_string": "Li1 V3 Zn2 O8\n1.0\n5.120146 0.036436 3.005525\n1.738181 4.816218 3.005525\n0.051496 0.036436 5.936869\nLi V Zn O\n1 3 2 8\ndirect\n0.500000 0.500001 0.500000 Li\n0.500000 0.500001 0.000000 V\n0.500000 0.000001 0.500000 V\n0.000000 0.500001 0.500000 V\n0.121987 0.121988 0.121987 Zn\n0.878013 0.878015 0.878013 Zn\n0.742518 0.742519 0.742518 O\n0.285711 0.747601 0.747600 O\n0.714290 0.252401 0.252400 O\n0.252400 0.252401 0.714289 O\n0.252400 0.714290 0.252400 O\n0.257483 0.257483 0.257483 O\n0.747601 0.285712 0.747600 O\n0.747601 0.747601 0.285711 O\n",
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{
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"created_at": "2022-09-04T14:38:45.509075Z",
"updated_at": "2022-09-04T14:38:45.509102Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.778700 0.000311 -0.000032\n2.889117 4.892008 -1.668965\n0.000091 0.001266 10.009169\nLi Mn V O\n4 2 6 16\ndirect\n0.320251 0.359536 0.559925 Li\n0.820211 0.359535 0.059925 Li\n0.745697 0.508695 0.751444 Li\n0.245610 0.508695 0.251441 Li\n0.188609 0.622792 0.937137 Mn\n0.688603 0.622791 0.437136 Mn\n0.499341 0.001281 0.010198 V\n0.734438 0.001261 0.245195 V\n0.264373 0.001333 0.245250 V\n0.234308 0.001329 0.745239 V\n0.764312 0.001263 0.745207 V\n-0.000642 0.001281 0.510199 V\n0.120977 0.222210 0.626344 O\n0.338945 0.788252 0.375727 O\n0.838942 0.788301 0.875740 O\n0.872756 0.788303 0.375741 O\n0.372805 0.788254 0.875728 O\n0.620932 0.222232 0.126355 O\n0.156807 0.222212 0.126347 O\n0.620807 0.758407 0.126396 O\n0.388877 0.222240 0.358420 O\n0.888885 0.222238 0.858419 O\n0.892420 0.215209 0.369204 O\n0.392367 0.215209 0.869204 O\n0.605869 0.788265 0.642665 O\n0.120789 0.758407 0.626395 O\n0.656830 0.222233 0.626358 O\n0.105872 0.788265 0.142665 O\n",
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"formula_full": "Li4 Mn2 V6 O16",
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{
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"created_at": "2022-09-04T14:38:45.792149Z",
"updated_at": "2022-09-04T14:38:45.792169Z",
"structure_string": "Rb2 Ce1 Ag1 Cl6\n1.0\n6.620291 -0.000000 3.822227\n2.206764 6.241670 3.822227\n-0.000000 -0.000000 7.644454\nRb Ce Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751757 0.248243 0.248243 Cl\n0.248243 0.248243 0.751757 Cl\n0.248243 0.751757 0.751757 Cl\n0.248243 0.751757 0.248244 Cl\n0.751757 0.248243 0.751757 Cl\n0.751756 0.751757 0.248244 Cl\n",
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{
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"created_at": "2022-09-04T14:38:32.938896Z",
"updated_at": "2022-09-04T14:38:32.938924Z",
"structure_string": "Sr6 Sn2 N1 F1\n1.0\n-0.000000 5.207956 5.207956\n5.207956 0.000000 5.207956\n5.207956 5.207956 -0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.242398 0.757602 0.757602 Sr\n0.242398 0.757602 0.242398 Sr\n0.757602 0.242398 0.757602 Sr\n0.757602 0.757602 0.242398 Sr\n0.242398 0.242398 0.757602 Sr\n0.757602 0.242398 0.242398 Sr\n0.250000 0.250000 0.250000 Sn\n0.750001 0.750001 0.750001 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:38:40.033154Z",
"updated_at": "2022-09-04T14:38:40.033181Z",
"structure_string": "Os2 C8 Cl4 O8\n1.0\n5.785968 -0.000000 0.000000\n-0.000000 5.785968 0.000000\n0.000000 0.000000 11.502260\nOs C Cl O\n2 8 4 8\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.669263 0.669263 0.376986 C\n0.330738 0.330738 0.376986 C\n0.330738 0.330738 0.623014 C\n0.169262 0.830738 0.123014 C\n0.830738 0.169262 0.123014 C\n0.830738 0.169262 0.876986 C\n0.669263 0.669263 0.623014 C\n0.169262 0.830738 0.876986 C\n0.201445 0.798555 0.500000 Cl\n0.798555 0.201445 0.500000 Cl\n0.298555 0.298555 0.000000 Cl\n0.701445 0.701445 0.000000 Cl\n0.761777 0.761777 0.697757 O\n0.261777 0.738224 0.197757 O\n0.761777 0.761777 0.302243 O\n0.738224 0.261777 0.197757 O\n0.738224 0.261777 0.802243 O\n0.238223 0.238223 0.697757 O\n0.238223 0.238223 0.302243 O\n0.261777 0.738224 0.802243 O\n",
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{
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"created_at": "2022-09-04T14:38:40.036922Z",
"updated_at": "2022-09-04T14:38:40.036952Z",
"structure_string": "Rb4 Na8 Co4 O10\n1.0\n6.472495 -0.000000 0.000000\n0.000000 6.472495 0.000000\n-0.000000 -0.000000 10.038521\nRb Na Co O\n4 8 4 10\ndirect\n0.302018 0.302018 -0.000000 Rb\n0.197982 0.802017 0.500000 Rb\n0.802017 0.197982 0.500000 Rb\n0.697982 0.697982 -0.000000 Rb\n-0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.000000 0.776162 Na\n0.500000 0.000000 0.250000 Na\n0.500000 0.500000 0.276162 Na\n0.500000 0.500000 0.723837 Na\n0.000000 0.000000 0.223837 Na\n-0.000000 0.500000 0.250000 Na\n0.289769 0.289769 0.500000 Co\n0.210230 0.789769 -0.000000 Co\n0.710230 0.710230 0.500000 Co\n0.789769 0.210230 -0.000000 Co\n0.777146 0.777146 0.330385 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.722853 0.277146 0.830385 O\n0.277146 0.722853 0.830385 O\n0.222854 0.222854 0.330385 O\n0.777146 0.777146 0.669615 O\n0.222854 0.222854 0.669615 O\n0.722853 0.277146 0.169615 O\n0.277146 0.722853 0.169615 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O-Rb",
"density": 3.638638092596424,
"density_atomic": 0.06182443681714836,
"volume": 420.5456828809855,
"volume_molar": 9.74071268584468,
"formula_full": "Rb4 Na8 Co4 O10",
"formula_reduced": "Rb2Na4Co2O5",
"formula_anonymous": "A2B2C4D5",
"energy_above_hull": 1.212239638461539,
"spacegroup": 136
}
]
}