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{
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{
"id": "jvasp-98239",
"created_at": "2022-09-04T14:35:57.694332Z",
"updated_at": "2022-09-04T14:35:57.694345Z",
"structure_string": "Na2 Ge4 P6 O24\n1.0\n7.176688 0.017722 4.786577\n2.570252 6.700670 4.786577\n0.025711 0.017722 8.626442\nNa Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.351829 0.351829 0.351829 Ge\n0.648171 0.648170 0.648171 Ge\n0.143387 0.143387 0.143387 Ge\n0.856613 0.856613 0.856614 Ge\n0.249255 0.537243 0.965086 P\n0.537243 0.965086 0.249256 P\n0.965086 0.249255 0.537244 P\n0.750745 0.462756 0.034914 P\n0.462757 0.034913 0.750745 P\n0.034914 0.750744 0.462757 P\n0.475942 0.836592 0.775469 O\n0.378817 0.990144 0.198178 O\n0.009856 0.801823 0.621184 O\n0.801823 0.621183 0.009856 O\n0.621184 0.009855 0.801823 O\n0.163407 0.224531 0.524059 O\n0.224531 0.524058 0.163408 O\n0.524059 0.163407 0.224531 O\n0.836593 0.775468 0.475942 O\n0.775469 0.475941 0.836593 O\n0.883860 0.105070 0.748003 O\n0.806471 0.463889 0.512547 O\n0.748002 0.883860 0.105071 O\n0.116140 0.894929 0.251998 O\n0.894930 0.251997 0.116140 O\n0.251998 0.116139 0.894929 O\n0.198177 0.378816 0.990145 O\n0.463890 0.512546 0.806472 O\n0.512546 0.806471 0.463890 O\n0.193529 0.536110 0.487454 O\n0.536110 0.487454 0.193529 O\n0.487454 0.193528 0.536110 O\n0.105071 0.748002 0.883861 O\n0.990145 0.198177 0.378817 O\n",
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},
{
"id": "jvasp-9824",
"created_at": "2022-09-04T14:38:33.296844Z",
"updated_at": "2022-09-04T14:38:33.296870Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n3.092833 -0.201508 -0.116275\n0.888672 7.999566 -0.179261\n1.155461 0.024575 8.325241\nMn Zn O\n4 4 8\ndirect\n0.049444 0.241709 0.414413 Mn\n0.299933 0.401153 0.770706 Mn\n0.724118 0.578765 0.201091 Mn\n0.974677 0.738204 0.557386 Mn\n0.671820 0.072071 0.726409 Zn\n0.352132 0.907847 0.245391 Zn\n0.269806 0.737352 0.872621 Zn\n0.754328 0.242550 0.099169 Zn\n0.521085 0.725945 0.404163 O\n0.209921 0.382542 0.211209 O\n0.814122 0.597373 0.760582 O\n0.503005 0.253983 0.567631 O\n0.828096 0.062623 0.255565 O\n0.781778 0.257348 0.873600 O\n0.195863 0.917298 0.716246 O\n0.242248 0.722569 0.098195 O\n",
"nsites": 16,
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"Zn",
"O"
],
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"density": 4.8510301849347695,
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"volume": 208.59587973072155,
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"formula_full": "Mn4 Zn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-98241",
"created_at": "2022-09-04T14:36:04.966345Z",
"updated_at": "2022-09-04T14:36:04.966372Z",
"structure_string": "K16 Al16 O32\n1.0\n5.434692 0.000000 0.000000\n0.000000 10.914780 0.000000\n0.000000 0.000000 15.526966\nK Al O\n16 16 32\ndirect\n0.295483 0.261555 0.315228 K\n0.755144 0.010788 0.061679 K\n0.255144 0.489212 0.938321 K\n0.244856 0.510788 0.438321 K\n0.744856 0.989212 0.561679 K\n0.244856 0.989212 0.938321 K\n0.744856 0.510788 0.061679 K\n0.755144 0.489212 0.561679 K\n0.795483 0.238445 0.684773 K\n0.795483 0.261555 0.184773 K\n0.295483 0.238445 0.815228 K\n0.204516 0.761555 0.315228 K\n0.704516 0.738445 0.684773 K\n0.204516 0.738445 0.815228 K\n0.704516 0.761555 0.184773 K\n0.255144 0.010788 0.438321 K\n0.758322 0.492149 0.811317 Al\n0.741677 0.507851 0.311317 Al\n0.241677 0.992149 0.688683 Al\n0.741677 0.992149 0.811317 Al\n0.241677 0.507851 0.188683 Al\n0.258323 0.492149 0.688683 Al\n0.758322 0.007851 0.311317 Al\n0.719220 0.762432 0.436197 Al\n0.780779 0.237568 0.936197 Al\n0.219220 0.737568 0.563803 Al\n0.719220 0.737568 0.936197 Al\n0.219220 0.762432 0.063803 Al\n0.280780 0.237568 0.563803 Al\n0.258323 0.007851 0.188683 Al\n0.280780 0.262432 0.063803 Al\n0.780779 0.262432 0.436197 Al\n0.551229 0.483369 0.220300 O\n0.429490 0.789609 0.484715 O\n0.051229 0.016631 0.779700 O\n0.448771 0.983369 0.279700 O\n0.948771 0.516631 0.720301 O\n0.448771 0.516631 0.779700 O\n0.948771 0.983369 0.220300 O\n0.551229 0.016631 0.720301 O\n0.051229 0.483369 0.279700 O\n0.808399 0.158928 0.349202 O\n0.308399 0.341072 0.650799 O\n0.191600 0.658928 0.150798 O\n0.691600 0.841072 0.849202 O\n0.191600 0.841072 0.650799 O\n0.691600 0.658928 0.349202 O\n0.070510 0.210391 0.984715 O\n0.808399 0.341072 0.849202 O\n0.669513 0.403862 0.395235 O\n0.169514 0.096138 0.604765 O\n0.330486 0.903862 0.104765 O\n0.830486 0.596138 0.895235 O\n0.330486 0.596138 0.604765 O\n0.830486 0.903862 0.395235 O\n0.669513 0.096138 0.895235 O\n0.169514 0.403862 0.104765 O\n0.070510 0.289609 0.484715 O\n0.570510 0.210391 0.515286 O\n0.929489 0.789609 0.015286 O\n0.429490 0.710391 0.984715 O\n0.929489 0.710391 0.515286 O\n0.570510 0.289609 0.015286 O\n0.308399 0.158928 0.150798 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density_atomic": 0.06948698193896016,
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"formula_full": "K16 Al16 O32",
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{
"id": "jvasp-98243",
"created_at": "2022-09-04T14:36:09.642809Z",
"updated_at": "2022-09-04T14:36:09.642845Z",
"structure_string": "Li2 Er2 P8 O24\n1.0\n6.436966 0.000232 2.783262\n2.211763 7.685141 3.720853\n0.003065 0.023232 8.829024\nLi Er P O\n2 2 8 24\ndirect\n0.293220 0.750010 0.249991 Li\n0.706781 0.249990 0.750008 Li\n0.796432 0.750000 0.249995 Er\n0.203569 0.249999 0.750004 Er\n0.688478 0.884820 0.841234 P\n0.311523 0.115179 0.158765 P\n0.001560 0.694767 0.597359 P\n0.293689 0.805233 0.902634 P\n0.706312 0.194766 0.097365 P\n0.414546 0.615174 0.658763 P\n0.998441 0.305233 0.402639 P\n0.585455 0.384826 0.341236 P\n0.329877 0.644554 0.845237 O\n0.986511 0.279838 0.584719 O\n0.986661 0.524030 0.735866 O\n0.148917 0.779842 0.084715 O\n0.167796 0.184434 0.042617 O\n0.819650 0.855451 0.654754 O\n0.783002 0.262443 0.424000 O\n0.436080 0.925177 0.201218 O\n0.753438 0.024025 0.235869 O\n0.216999 0.737556 0.575999 O\n0.013490 0.720161 0.415280 O\n0.246563 0.975975 0.764129 O\n0.530558 0.762439 0.924009 O\n0.013340 0.475970 0.264133 O\n0.670124 0.355445 0.154762 O\n0.563921 0.074822 0.798780 O\n0.394839 0.315572 0.457398 O\n0.832205 0.815565 0.957382 O\n0.562466 0.574821 0.298772 O\n0.180351 0.144549 0.345245 O\n0.437535 0.425178 0.701227 O\n0.851084 0.220157 0.915284 O\n0.469443 0.237560 0.075990 O\n0.605162 0.684427 0.542601 O\n",
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"elements": [
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"Er",
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],
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"density_atomic": 0.08251592735801043,
"volume": 436.2794087474461,
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"formula_full": "Li2 Er2 P8 O24",
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{
"id": "jvasp-98245",
"created_at": "2022-09-04T14:36:11.670833Z",
"updated_at": "2022-09-04T14:36:11.670850Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n7.852883 0.000000 -1.134879\n0.000000 9.421543 0.000000\n-0.163337 0.000000 12.305734\nSb S Br F\n4 4 12 24\ndirect\n0.198966 0.270113 0.569104 Sb\n0.198966 0.229887 0.069104 Sb\n0.801033 0.770113 0.930895 Sb\n0.801033 0.729887 0.430896 Sb\n0.200331 0.805586 0.207992 S\n0.200331 0.694413 0.707991 S\n0.799668 0.194413 0.792008 S\n0.799668 0.305586 0.292008 S\n0.425827 0.687327 0.622703 Br\n0.726672 0.060176 0.645205 Br\n0.795352 0.088505 0.228410 Br\n0.795352 0.411495 0.728410 Br\n0.574172 0.312673 0.377296 Br\n0.204647 0.911495 0.771590 Br\n0.273327 0.939824 0.354795 Br\n0.204647 0.588505 0.271590 Br\n0.574172 0.187327 0.877296 Br\n0.726673 0.439824 0.145205 Br\n0.425828 0.812673 0.122703 Br\n0.273327 0.560176 0.854794 Br\n0.135589 0.295055 0.205338 F\n-0.016508 0.206180 0.491365 F\n0.105459 0.046963 0.094198 F\n0.016507 0.793820 0.508635 F\n-0.016508 0.293820 0.991365 F\n0.864411 0.704945 0.794661 F\n0.701412 0.911849 0.455488 F\n0.582660 0.669310 0.356874 F\n0.258559 0.161450 0.932095 F\n0.864411 0.795055 0.294661 F\n0.417339 0.330690 0.643126 F\n0.417339 0.169310 0.143126 F\n0.701412 0.588151 0.955488 F\n0.741440 0.661450 0.567904 F\n0.582660 0.830690 0.856873 F\n0.298588 0.411849 0.044512 F\n0.298588 0.088151 0.544512 F\n0.016507 0.706180 0.008635 F\n0.741440 0.838549 0.067904 F\n0.894541 0.546963 0.405802 F\n0.105459 0.453037 0.594198 F\n0.894540 0.953037 0.905802 F\n0.258559 0.338549 0.432095 F\n0.135588 0.204945 0.705338 F\n",
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"elements": [
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"density_atomic": 0.04842034309006605,
"volume": 908.7089680086772,
"volume_molar": 12.437212080051344,
"formula_full": "Sb4 S4 Br12 F24",
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{
"id": "jvasp-98246",
"created_at": "2022-09-04T14:36:15.587509Z",
"updated_at": "2022-09-04T14:36:15.587528Z",
"structure_string": "Cu2 Ag10 As6 O22\n1.0\n5.962291 -0.051043 -0.108545\n-0.432770 8.928916 -1.120212\n-0.015225 0.008505 10.389813\nCu Ag As O\n2 10 6 22\ndirect\n0.499999 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.797926 0.321988 0.654861 Ag\n0.700706 0.328070 0.306489 Ag\n0.433161 0.975909 0.828583 Ag\n0.753158 0.671426 0.159584 Ag\n0.743382 0.646639 0.866902 Ag\n0.202073 0.678013 0.345139 Ag\n0.299293 0.671930 0.693511 Ag\n0.566838 0.024091 0.171418 Ag\n0.256617 0.353361 0.133099 Ag\n0.246841 0.328574 0.840417 Ag\n0.737966 0.294650 0.984136 As\n0.272163 0.322995 0.481098 As\n0.051776 0.031416 0.308206 As\n0.262033 0.705350 0.015865 As\n0.727836 0.677006 0.518902 As\n0.948223 0.968584 0.691795 As\n0.514629 0.173547 0.016867 O\n0.685000 0.560204 0.633968 O\n0.640200 0.395724 0.866018 O\n0.186979 0.406175 0.626102 O\n0.908090 0.886427 0.833193 O\n0.841614 0.406672 0.121556 O\n0.967087 0.806920 0.570965 O\n0.202371 0.061625 0.680382 O\n0.813020 0.593825 0.373898 O\n0.158385 0.593328 0.878444 O\n0.507475 0.214953 0.475751 O\n0.485370 0.826453 0.983134 O\n0.032912 0.193081 0.429035 O\n0.286167 0.939803 0.348347 O\n0.713833 0.060198 0.651654 O\n0.955443 0.185786 0.920447 O\n0.492524 0.785047 0.524250 O\n0.314999 0.439796 0.366033 O\n0.797628 0.938375 0.319619 O\n0.359800 0.604276 0.133983 O\n0.044556 0.814215 0.079553 O\n0.091909 0.113574 0.166807 O\n",
"nsites": 40,
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"formula_full": "Cu2 Ag10 As6 O22",
"formula_reduced": "CuAg5As3O11",
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"spacegroup": 2
},
{
"id": "jvasp-98247",
"created_at": "2022-09-04T14:36:16.361478Z",
"updated_at": "2022-09-04T14:36:16.361503Z",
"structure_string": "La2 C2 N4 F2\n1.0\n3.871525 0.000000 0.000000\n-1.935763 4.383485 -0.000000\n0.000000 -0.000000 7.818849\nLa C N F\n2 2 4 2\ndirect\n0.777783 0.555563 0.250000 La\n0.222220 0.444439 0.750000 La\n0.500001 0.000000 0.500000 C\n0.500001 0.000000 0.000000 C\n0.367885 0.735768 0.052180 N\n0.632118 0.264233 0.552180 N\n0.367885 0.735768 0.447820 N\n0.632118 0.264233 0.947820 N\n0.919006 0.838009 0.750000 F\n0.080996 0.161992 0.250000 F\n",
"nsites": 10,
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],
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"density": 4.953838588661174,
"density_atomic": 0.07536254934364901,
"volume": 132.69190184106643,
"volume_molar": 7.990893105990052,
"formula_full": "La2 C2 N4 F2",
"formula_reduced": "LaCN2F",
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"energy_above_hull": 3.4753563565,
"spacegroup": 63
},
{
"id": "jvasp-98249",
"created_at": "2022-09-04T14:36:18.357719Z",
"updated_at": "2022-09-04T14:36:18.357733Z",
"structure_string": "Rb8 Sb4 Au4 S16\n1.0\n6.727327 -0.000000 0.000000\n0.000000 7.203863 0.000000\n0.000000 0.000000 20.203469\nRb Sb Au S\n8 4 4 16\ndirect\n0.299449 0.750000 0.011911 Rb\n0.909498 0.250000 0.670910 Rb\n0.700552 0.250000 0.988089 Rb\n0.299449 0.250000 0.488089 Rb\n0.090502 0.750000 0.329090 Rb\n0.090502 0.250000 0.170910 Rb\n0.700552 0.750000 0.511911 Rb\n0.909498 0.750000 0.829090 Rb\n0.793568 0.750000 0.109549 Sb\n0.793568 0.250000 0.390451 Sb\n0.206432 0.250000 0.890451 Sb\n0.206432 0.750000 0.609549 Sb\n0.597138 0.500000 0.250000 Au\n0.402862 0.500000 0.750000 Au\n0.597138 0.000000 0.250000 Au\n0.402862 0.000000 0.750000 Au\n0.801652 0.750000 0.993108 S\n0.897187 0.750000 0.662413 S\n0.399123 0.523862 0.864325 S\n0.600877 0.023862 0.135675 S\n0.399123 0.476138 0.635675 S\n0.198348 0.750000 0.493108 S\n0.897187 0.250000 0.837587 S\n0.198348 0.250000 0.006892 S\n0.600877 0.976137 0.364325 S\n0.102814 0.250000 0.337587 S\n0.399123 0.023862 0.635675 S\n0.801652 0.250000 0.506892 S\n0.600877 0.523862 0.364325 S\n0.102814 0.750000 0.162413 S\n0.600877 0.476138 0.135675 S\n0.399123 0.976137 0.864325 S\n",
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"density": 4.191880914806384,
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"formula_full": "Rb8 Sb4 Au4 S16",
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{
"id": "jvasp-98250",
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