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{
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{
"id": "jvasp-23878",
"created_at": "2022-09-04T14:37:38.402027Z",
"updated_at": "2022-09-04T14:37:38.402054Z",
"structure_string": "Na8 Al6 Si6 Cl2 O24\n1.0\n8.925604 -0.000000 0.000000\n0.000000 8.925604 -0.000000\n-0.000000 -0.000000 8.925604\nNa Al Si Cl O\n8 6 6 2 24\ndirect\n0.324315 0.324315 0.675685 Na\n0.675685 0.324315 0.324315 Na\n0.675685 0.675685 0.675685 Na\n0.175685 0.175685 0.175685 Na\n0.175685 0.824315 0.824315 Na\n0.824315 0.824315 0.175685 Na\n0.324315 0.675685 0.324315 Na\n0.824315 0.175685 0.824315 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.750000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.351486 0.361710 0.933764 O\n0.851485 0.566235 0.138290 O\n0.933764 0.351486 0.361710 O\n0.851485 0.433764 0.861710 O\n0.861710 0.148514 0.566235 O\n0.933764 0.648514 0.638289 O\n0.566235 0.138290 0.851485 O\n0.066235 0.648514 0.361710 O\n0.148514 0.433764 0.138290 O\n0.351486 0.638289 0.066235 O\n0.148514 0.566235 0.861710 O\n0.361710 0.066235 0.648514 O\n0.648514 0.638289 0.933764 O\n0.566235 0.861710 0.148514 O\n0.138290 0.148514 0.433764 O\n0.638289 0.933764 0.648514 O\n0.066235 0.351486 0.638289 O\n0.138290 0.851485 0.566235 O\n0.433764 0.138290 0.148514 O\n0.648514 0.361710 0.066235 O\n0.861710 0.851485 0.433764 O\n0.638289 0.066235 0.351486 O\n0.361710 0.933764 0.351486 O\n0.433764 0.861710 0.851485 O\n",
"nsites": 46,
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"density_atomic": 0.06469116728191819,
"volume": 711.0707988856688,
"volume_molar": 9.309061828728584,
"formula_full": "Na8 Al6 Si6 Cl2 O24",
"formula_reduced": "Na4Al3Si3ClO12",
"formula_anonymous": "AB3C3D4E12",
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},
{
"id": "jvasp-55253",
"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
"nsites": 22,
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"elements": [
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"Mn",
"Se"
],
"chemical_system": "K-Mn-Se",
"density": 2.828704150007115,
"density_atomic": 0.030953642775969497,
"volume": 710.7402562996381,
"volume_molar": 19.455353941976803,
"formula_full": "K12 Mn2 Se8",
"formula_reduced": "K6MnSe4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.3642635189132708,
"spacegroup": 186
},
{
"id": "jvasp-95448",
"created_at": "2022-09-04T14:36:31.208809Z",
"updated_at": "2022-09-04T14:36:31.208834Z",
"structure_string": "Na4 Sr2 Al8 Si8 O32\n1.0\n7.750054 -0.000011 -3.357913\n-2.012492 8.569357 -4.644837\n0.018380 0.005247 10.665006\nNa Sr Al Si O\n4 2 8 8 32\ndirect\n0.364328 0.082991 0.808449 Na\n0.864327 0.225459 0.808448 Na\n0.944128 0.582996 0.808454 Na\n0.444129 0.725458 0.808456 Na\n0.654255 0.154263 0.308525 Sr\n0.154255 0.654264 0.308525 Sr\n0.633051 0.370056 0.126686 Al\n0.133051 0.256629 0.126686 Al\n0.533826 0.356347 0.621875 Al\n0.033827 0.765527 0.621875 Al\n0.493623 0.756631 0.126684 Al\n0.088050 0.265525 0.621874 Al\n0.993622 0.870054 0.126684 Al\n0.588050 0.856350 0.621874 Al\n0.322429 0.044608 0.491490 Si\n0.169065 0.446890 0.491495 Si\n0.669065 0.544606 0.491495 Si\n0.822430 0.946882 0.491490 Si\n0.261261 0.447487 0.996466 Si\n0.735201 0.548979 0.996468 Si\n0.761259 0.048980 0.996466 Si\n0.235201 0.947490 0.996468 Si\n0.473327 0.150903 0.493083 O\n0.642865 0.171730 0.059515 O\n0.787594 0.483064 0.119986 O\n0.258469 0.165817 0.620700 O\n0.362242 0.454888 0.620698 O\n0.418780 0.354151 0.992009 O\n0.573229 0.637860 0.992017 O\n0.160989 0.934670 0.315795 O\n0.519770 0.650905 0.493088 O\n0.916648 0.671729 0.059518 O\n0.689500 0.407379 0.816261 O\n0.189499 0.908883 0.816261 O\n0.918779 0.137857 0.992009 O\n0.655893 0.420319 0.550320 O\n0.142865 0.387786 0.059515 O\n0.894431 0.129992 0.550313 O\n0.073229 0.854157 0.992016 O\n0.126757 0.408882 0.816259 O\n0.416648 0.887789 0.059517 O\n0.862242 0.665810 0.620698 O\n0.660988 0.881127 0.315795 O\n0.154803 0.381133 0.315796 O\n0.654802 0.434663 0.315796 O\n0.758469 0.954884 0.620701 O\n0.019770 0.342183 0.493088 O\n0.332391 0.636919 0.119985 O\n0.973326 0.842181 0.493083 O\n0.626757 0.907378 0.816259 O\n0.155893 0.630001 0.550320 O\n0.394432 0.920321 0.550313 O\n0.287594 0.136922 0.119986 O\n0.832390 0.983067 0.119986 O\n",
"nsites": 54,
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"elements": [
"Na",
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si-Sr",
"density": 2.8564877199955516,
"density_atomic": 0.07615847457067962,
"volume": 709.0478151566018,
"volume_molar": 7.907381015636145,
"formula_full": "Na4 Sr2 Al8 Si8 O32",
"formula_reduced": "Na2SrAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
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"spacegroup": 45
},
{
"id": "jvasp-54976",
"created_at": "2022-09-04T14:38:10.749855Z",
"updated_at": "2022-09-04T14:38:10.749870Z",
"structure_string": "K8 Cu4 Br12\n1.0\n4.300463 0.000000 0.000000\n0.000000 12.518902 0.000000\n0.000000 0.000000 13.169985\nK Cu Br\n8 4 12\ndirect\n0.250000 0.177680 0.514759 K\n0.250000 0.513724 0.321975 K\n0.749999 0.822320 0.485240 K\n0.749999 0.486276 0.678024 K\n0.749999 0.986275 0.821975 K\n0.250000 0.677679 0.985240 K\n0.749999 0.322320 0.014760 K\n0.250000 0.013724 0.178025 K\n0.250000 0.255280 0.802458 Cu\n0.250000 0.755280 0.697542 Cu\n0.749999 0.744720 0.197542 Cu\n0.749999 0.244720 0.302458 Cu\n0.749999 0.370394 0.447516 Br\n0.749999 0.722322 0.793547 Br\n0.749999 0.222322 0.706452 Br\n0.250000 0.443120 0.862732 Br\n0.250000 0.943120 0.637267 Br\n0.250000 0.777678 0.293547 Br\n0.250000 0.277678 0.206452 Br\n0.250000 0.629606 0.552484 Br\n0.250000 0.129606 0.947515 Br\n0.749999 0.056880 0.362732 Br\n0.749999 0.870394 0.052484 Br\n0.749999 0.556880 0.137268 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K",
"density": 3.5734294292582347,
"density_atomic": 0.033848895820928045,
"volume": 709.0334682397917,
"volume_molar": 17.79124728871256,
"formula_full": "K8 Cu4 Br12",
"formula_reduced": "K2CuBr3",
"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-95386",
"created_at": "2022-09-04T14:35:42.114665Z",
"updated_at": "2022-09-04T14:35:42.114704Z",
"structure_string": "Rb12 Te4 O18\n1.0\n8.108549 -0.025343 -3.295481\n-1.816034 7.902609 -3.295481\n0.006766 0.008470 11.064184\nRb Te O\n12 4 18\ndirect\n0.704518 0.000686 0.969632 Rb\n0.299692 0.500990 0.024325 Rb\n0.499011 0.700309 0.475676 Rb\n0.905859 0.683529 0.763873 Rb\n0.316472 0.094142 0.736127 Rb\n0.094142 0.316471 0.236127 Rb\n0.683530 0.905858 0.263873 Rb\n-0.000686 0.295483 0.530368 Rb\n0.700309 0.499011 0.975676 Rb\n0.000687 0.704517 0.469632 Rb\n0.295483 -0.000686 0.030368 Rb\n0.500990 0.299692 0.524325 Rb\n0.854102 0.145899 0.750000 Te\n0.374254 0.625747 0.750000 Te\n0.625747 0.374253 0.250000 Te\n0.145899 0.854101 0.250000 Te\n0.776752 0.223248 0.250000 O\n0.371180 0.908502 0.286947 O\n0.261482 0.519092 0.539182 O\n0.519092 0.261482 0.039182 O\n0.738519 0.480909 0.460819 O\n0.331894 0.413344 0.755808 O\n0.586657 0.668107 0.744193 O\n0.668108 0.586657 0.244193 O\n0.413344 0.331893 0.255808 O\n0.114300 0.989492 0.409450 O\n0.010509 0.885701 0.090550 O\n0.885702 0.010509 0.590550 O\n0.989492 0.114299 0.909450 O\n0.908502 0.371180 0.786947 O\n0.628821 0.091499 0.713053 O\n0.091499 0.628821 0.213054 O\n0.480909 0.738519 0.960819 O\n0.223249 0.776752 0.750000 O\n",
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"elements": [
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],
"chemical_system": "O-Rb-Te",
"density": 4.272435539473403,
"density_atomic": 0.04796007327024456,
"volume": 708.9230203719125,
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"formula_full": "Rb12 Te4 O18",
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"formula_anonymous": "A2B6C9",
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"spacegroup": 15
},
{
"id": "jvasp-12877",
"created_at": "2022-09-04T14:38:10.861924Z",
"updated_at": "2022-09-04T14:38:10.861949Z",
"structure_string": "Na12 Al4 Se12\n1.0\n7.184096 0.000000 0.000000\n0.000000 7.473812 -0.063524\n0.000000 -0.026097 13.203020\nNa Al Se\n12 4 12\ndirect\n0.471349 0.724052 0.785994 Na\n0.971349 0.775948 0.714007 Na\n0.528651 0.275948 0.214006 Na\n0.028651 0.224052 0.285994 Na\n0.505233 0.339500 0.610967 Na\n0.005233 0.160499 0.889033 Na\n0.494768 0.660499 0.389033 Na\n0.994768 0.839500 0.110967 Na\n0.505103 0.210359 0.899957 Na\n0.005102 0.289640 0.600043 Na\n0.494898 0.789640 0.100043 Na\n0.994898 0.710359 0.399958 Na\n0.639933 0.083240 0.418581 Al\n0.139933 0.416760 0.081419 Al\n0.360067 0.916760 0.581419 Al\n0.860068 0.583239 0.918582 Al\n0.702236 0.920489 0.571956 Se\n0.202236 0.579511 0.928045 Se\n0.297764 0.079511 0.428045 Se\n0.797765 0.420489 0.071956 Se\n0.261457 0.072971 0.728512 Se\n0.761457 0.427028 0.771488 Se\n0.738544 0.927028 0.271488 Se\n0.238544 0.572971 0.228512 Se\n0.744106 0.878703 0.926443 Se\n0.244105 0.621296 0.573557 Se\n0.255895 0.121297 0.073557 Se\n0.755895 0.378703 0.426443 Se\n",
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"volume": 708.8923361079703,
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"formula_full": "Na12 Al4 Se12",
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"spacegroup": 14
},
{
"id": "jvasp-97551",
"created_at": "2022-09-04T14:36:11.967900Z",
"updated_at": "2022-09-04T14:36:11.967934Z",
"structure_string": "Na4 B8 H40 O34\n1.0\n5.629664 5.198382 -1.731686\n-5.629664 5.198382 1.731686\n-0.089462 0.000000 12.134179\nNa B H O\n4 8 40 34\ndirect\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.149275 0.149275 0.750000 Na\n0.850725 0.850725 0.250000 Na\n0.556943 0.356600 0.396324 B\n0.356600 0.556943 0.103676 B\n0.643400 0.443056 0.896324 B\n0.443057 0.643400 0.603676 B\n0.255425 0.431696 0.282758 B\n0.568303 0.744575 0.782758 B\n0.744575 0.568303 0.717242 B\n0.431696 0.255425 0.217242 B\n0.677949 0.069167 0.535973 H\n0.966961 0.228929 0.301523 H\n0.228929 0.966961 0.198477 H\n0.724966 0.886203 0.618847 H\n0.886204 0.724966 0.881153 H\n0.275034 0.113796 0.381153 H\n0.113796 0.275034 0.118847 H\n0.069168 0.677949 0.964027 H\n0.374978 0.139482 0.593297 H\n0.284242 0.479557 0.839700 H\n0.479557 0.284242 0.660300 H\n0.715757 0.520442 0.160300 H\n0.520442 0.715757 0.339700 H\n0.771071 0.033038 0.801523 H\n0.139482 0.374977 0.906703 H\n0.625022 0.860517 0.406703 H\n0.860517 0.625022 0.093297 H\n0.930832 0.322051 0.035973 H\n0.033038 0.771071 0.698477 H\n0.322051 0.930832 0.464027 H\n0.176562 0.770482 0.191721 H\n0.770482 0.176562 0.308279 H\n0.500922 0.992536 0.774984 H\n0.992536 0.500922 0.725016 H\n0.007464 0.499077 0.274984 H\n0.652971 0.424709 0.546400 H\n0.424709 0.652970 0.953600 H\n0.347029 0.575291 0.453600 H\n0.575291 0.347029 0.046400 H\n0.911181 0.315121 0.537101 H\n0.499078 0.007464 0.225016 H\n0.315122 0.911181 0.962899 H\n0.088818 0.684878 0.462899 H\n0.684878 0.088818 0.037101 H\n0.649482 0.925404 0.980690 H\n0.925404 0.649482 0.519310 H\n0.350518 0.074596 0.019310 H\n0.074596 0.350518 0.480690 H\n0.823438 0.229518 0.808279 H\n0.229518 0.823437 0.691721 H\n0.282594 0.032589 0.950070 O\n0.032590 0.282594 0.549931 O\n0.717405 0.967410 0.049930 O\n0.967410 0.717405 0.450070 O\n0.121894 0.871993 0.697442 O\n0.871993 0.121894 0.802558 O\n0.878106 0.128006 0.302558 O\n0.712651 0.953046 0.537211 O\n0.953046 0.712651 0.962789 O\n0.171761 0.409145 0.829743 O\n0.046954 0.287348 0.037211 O\n0.287348 0.046954 0.462789 O\n0.409146 0.171761 0.670257 O\n0.679458 0.347187 0.498402 O\n0.128006 0.878106 0.197442 O\n0.347187 0.679458 0.001598 O\n0.583385 0.541701 0.624759 O\n0.652813 0.320541 0.998402 O\n0.590854 0.828239 0.329743 O\n0.736241 0.736241 0.750000 O\n0.263759 0.263759 0.250000 O\n0.738996 0.422778 0.819375 O\n0.422778 0.738995 0.680625 O\n0.261004 0.577222 0.180625 O\n0.320542 0.652813 0.501598 O\n0.577222 0.261004 0.319375 O\n0.416615 0.458299 0.375241 O\n0.458299 0.416615 0.124759 O\n0.898377 0.568429 0.670628 O\n0.568430 0.898377 0.829372 O\n0.101623 0.431570 0.329372 O\n0.431570 0.101623 0.170628 O\n0.541701 0.583385 0.875241 O\n0.828239 0.590854 0.170257 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.787405258974482,
"density_atomic": 0.12136499081712597,
"volume": 708.6063239570108,
"volume_molar": 4.962008170110789,
"formula_full": "Na4 B8 H40 O34",
"formula_reduced": "Na2B4H20O17",
"formula_anonymous": "A2B4C17D20",
"energy_above_hull": 3.258455763565891,
"spacegroup": 15
},
{
"id": "jvasp-112652",
"created_at": "2022-09-04T14:38:41.627110Z",
"updated_at": "2022-09-04T14:38:41.627134Z",
"structure_string": "Rb3 Ag9 Sb4 S12\n1.0\n9.063967 0.056396 -3.559665\n-4.193051 8.035982 -3.559665\n-0.033946 -0.056396 9.737842\nRb Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.673309 0.673309 -0.000001 Rb\n0.326692 0.326691 -0.000000 Rb\n0.250000 0.750000 0.499999 Ag\n0.356115 0.500596 0.513327 Ag\n0.987269 0.842787 0.486671 Ag\n0.512726 0.004725 0.172661 Ag\n0.832063 0.340064 0.827338 Ag\n0.659935 0.487274 0.491998 Ag\n0.995275 0.167937 0.508000 Ag\n0.499403 0.012731 0.855518 Ag\n0.157213 0.643884 0.144481 Ag\n0.400104 0.134956 0.512251 Sb\n0.622705 0.887852 0.487748 Sb\n0.865045 0.377295 0.265148 Sb\n0.112147 0.599895 0.734851 Sb\n0.197079 0.883636 0.773066 S\n0.110569 0.424013 0.226933 S\n0.910521 0.116392 0.706031 S\n0.410360 0.204490 0.293968 S\n0.795510 0.089479 0.205871 S\n0.883608 0.589639 0.794128 S\n0.116364 0.889430 0.313443 S\n0.575986 0.802920 0.686555 S\n0.338308 0.687273 0.020964 S\n0.666309 0.317342 0.979035 S\n0.682657 0.661692 0.348966 S\n0.312726 0.333691 0.651033 S\n",
"nsites": 28,
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"elements": [
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],
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