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{
"id": "jvasp-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
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"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
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{
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"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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{
"id": "jvasp-30063",
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"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
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{
"id": "jvasp-59082",
"created_at": "2022-09-04T14:38:10.695838Z",
"updated_at": "2022-09-04T14:38:10.695848Z",
"structure_string": "Ge4 Cl16\n1.0\n0.000000 9.506950 -0.059635\n6.367800 0.000000 0.000000\n0.000000 -2.070879 -9.354809\nGe Cl\n4 16\ndirect\n0.252400 0.076767 0.135118 Ge\n0.747600 0.576767 0.364882 Ge\n0.747600 0.923233 0.864882 Ge\n0.252400 0.423233 0.635118 Ge\n0.924004 0.082180 0.803850 Cl\n0.075996 0.582180 0.696150 Cl\n0.433804 0.073857 0.310823 Cl\n0.566195 0.573857 0.189177 Cl\n0.566195 0.926143 0.689177 Cl\n0.433804 0.426143 0.810823 Cl\n0.306838 0.918023 0.956863 Cl\n0.693162 0.081977 0.043137 Cl\n0.924004 0.417820 0.303850 Cl\n0.306838 0.581977 0.456863 Cl\n0.190438 0.106299 0.577599 Cl\n0.809562 0.606299 0.922400 Cl\n0.809562 0.893701 0.422400 Cl\n0.190438 0.393701 0.077599 Cl\n0.693162 0.418023 0.543137 Cl\n0.075996 0.917821 0.196150 Cl\n",
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{
"id": "jvasp-21545",
"created_at": "2022-09-04T14:38:10.726297Z",
"updated_at": "2022-09-04T14:38:10.726329Z",
"structure_string": "K12 Ge4 O14\n1.0\n0.000000 6.547650 -0.013762\n9.141026 0.000000 0.000000\n0.000000 -6.256322 -9.220140\nK Ge O\n12 4 14\ndirect\n0.407124 0.540371 0.785094 K\n0.596888 0.040282 0.722428 K\n0.954630 0.899585 0.077824 K\n0.954630 0.100415 0.577824 K\n0.797059 0.725115 0.551676 K\n0.797059 0.274886 0.051676 K\n0.206712 0.774804 0.455805 K\n0.206713 0.225196 0.955805 K\n0.049309 0.600387 0.929758 K\n0.049309 0.399614 0.429758 K\n0.596888 0.959719 0.222428 K\n0.407124 0.459629 0.285094 K\n0.689732 0.606921 0.137908 Ge\n0.314261 0.106942 0.369604 Ge\n0.689732 0.393079 0.637908 Ge\n0.314261 0.893058 0.869604 Ge\n0.751612 0.337727 0.807434 O\n0.751612 0.662273 0.307434 O\n0.492583 0.547757 0.569042 O\n0.502646 0.750092 0.003714 O\n0.502647 0.249909 0.503714 O\n0.510984 0.047929 0.938303 O\n0.510984 0.952071 0.438303 O\n0.042912 0.910929 0.868741 O\n0.042912 0.089072 0.368741 O\n0.252011 0.837849 0.699959 O\n0.252011 0.162151 0.199959 O\n0.492583 0.452243 0.069042 O\n0.961337 0.411381 0.639110 O\n0.961336 0.588620 0.139110 O\n",
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{
"id": "jvasp-88148",
"created_at": "2022-09-04T14:38:11.107346Z",
"updated_at": "2022-09-04T14:38:11.107376Z",
"structure_string": "Sr4 U2 Mn2 O12\n1.0\n5.903257 0.000000 0.000000\n0.000000 5.850793 -0.004684\n0.000000 0.011784 8.169107\nSr U Mn O\n4 2 2 12\ndirect\n0.536613 0.506136 0.249230 Sr\n0.963388 0.006136 0.749230 Sr\n0.463388 0.493863 0.750770 Sr\n0.036612 0.993863 0.250771 Sr\n0.000000 0.499999 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.979644 0.423045 0.245418 O\n0.708517 0.287452 0.960544 O\n0.791483 0.787452 0.460544 O\n0.213347 0.209072 0.958818 O\n0.713347 0.290927 0.541183 O\n0.291483 0.712547 0.039457 O\n0.520357 0.923045 0.745419 O\n0.020357 0.576954 0.754583 O\n0.786654 0.790927 0.041183 O\n0.208517 0.212547 0.539457 O\n0.286653 0.709072 0.458818 O\n0.479644 0.076954 0.254582 O\n",
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{
"id": "jvasp-30702",
"created_at": "2022-09-04T14:38:10.878361Z",
"updated_at": "2022-09-04T14:38:10.878386Z",
"structure_string": "V6 As8 O32\n1.0\n4.692593 0.000000 0.000000\n0.000000 7.437013 -1.407029\n0.000000 -0.816169 15.826148\nV As O\n6 8 32\ndirect\n0.020029 0.347943 0.126579 V\n0.979970 0.652056 0.873421 V\n0.520029 0.152056 0.373421 V\n0.479970 0.847943 0.626579 V\n0.500000 0.500000 -0.000000 V\n0.000000 -0.000000 0.500000 V\n0.972197 0.557438 0.664741 As\n0.027802 0.442561 0.335259 As\n0.017996 0.776470 0.094849 As\n0.527802 0.057439 0.164741 As\n0.517996 0.723529 0.405151 As\n0.482004 0.276470 0.594849 As\n0.982003 0.223529 0.905151 As\n0.472198 0.942561 0.835259 As\n0.280667 0.652371 0.321705 O\n0.309050 0.917609 0.079997 O\n0.220157 0.589381 0.105279 O\n0.665132 0.621433 0.615153 O\n0.165132 0.878566 0.884847 O\n0.305654 0.775841 0.498335 O\n0.779843 0.410619 0.894721 O\n0.723575 0.426271 0.073966 O\n0.611113 0.967378 0.735606 O\n0.844801 0.232406 0.329722 O\n0.690949 0.082390 0.920004 O\n0.805653 0.724158 0.001665 O\n0.776424 0.926271 0.573966 O\n0.194346 0.275841 0.998335 O\n0.334867 0.378566 0.384847 O\n0.809050 0.582390 0.420003 O\n0.190949 0.417610 0.579997 O\n0.276424 0.573729 0.926034 O\n0.279843 0.089381 0.605279 O\n0.344801 0.267594 0.170278 O\n0.888886 0.467378 0.235606 O\n0.223576 0.073729 0.426034 O\n0.720156 0.910619 0.394721 O\n0.719333 0.347629 0.678295 O\n0.388886 0.032622 0.264394 O\n0.780666 0.847629 0.178294 O\n0.155198 0.767594 0.670278 O\n0.219333 0.152371 0.821706 O\n0.694346 0.224158 0.501665 O\n0.111113 0.532621 0.764394 O\n0.834867 0.121434 0.115153 O\n0.655198 0.732406 0.829722 O\n",
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{
"id": "jvasp-44768",
"created_at": "2022-09-04T14:38:10.877099Z",
"updated_at": "2022-09-04T14:38:10.877115Z",
"structure_string": "Na12 Ni4 O8\n1.0\n0.000000 5.719251 -0.068504\n8.722446 0.000000 0.000000\n0.000000 -2.909499 -7.273126\nNa Ni O\n12 4 8\ndirect\n0.266495 0.284131 0.189969 Na\n0.236477 0.966891 0.372914 Na\n0.255014 0.536989 0.498100 Na\n0.266495 0.215870 0.689969 Na\n0.236477 0.533110 0.872914 Na\n0.255014 0.963012 -0.001901 Na\n0.733505 0.715870 0.810031 Na\n0.763522 0.466891 0.127086 Na\n0.733505 0.784131 0.310031 Na\n0.744986 0.463012 0.501900 Na\n0.763522 0.033110 0.627086 Na\n0.744986 0.036989 0.001900 Na\n0.200607 0.822596 0.670372 Ni\n0.799393 0.322596 0.829629 Ni\n0.200607 0.677405 0.170371 Ni\n0.799393 0.177404 0.329628 Ni\n0.445818 0.960118 0.724393 O\n0.445818 0.539883 0.224392 O\n0.554182 0.039883 0.275607 O\n0.034441 0.179710 0.888652 O\n0.965559 0.679710 0.611348 O\n0.034441 0.320290 0.388652 O\n0.965559 0.820290 0.111348 O\n0.554182 0.460117 0.775608 O\n",
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{
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"created_at": "2022-09-04T14:38:11.219567Z",
"updated_at": "2022-09-04T14:38:11.219591Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
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{
"id": "jvasp-9589",
"created_at": "2022-09-04T14:38:11.241498Z",
"updated_at": "2022-09-04T14:38:11.241524Z",
"structure_string": "Hg2 C4 O8\n1.0\n0.000000 5.110022 -0.066384\n5.277735 0.000000 0.000000\n0.000000 -2.088297 -6.110578\nHg C O\n2 4 8\ndirect\n0.500000 0.242713 0.250000 Hg\n0.499999 0.742714 0.750000 Hg\n0.948749 0.871328 0.282077 C\n0.051250 0.371328 0.717923 C\n0.948747 0.114103 0.782082 C\n0.051252 0.614103 0.217917 C\n0.892163 0.513510 0.583654 O\n0.107836 0.013509 0.416346 O\n0.107834 0.971922 0.916349 O\n0.892165 0.471921 0.083651 O\n0.690703 0.073952 0.680825 O\n0.309296 0.573952 0.319174 O\n0.309298 0.411476 0.819175 O\n0.690701 0.911476 0.180824 O\n",
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{
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"created_at": "2022-09-04T14:38:11.487150Z",
"updated_at": "2022-09-04T14:38:11.487171Z",
"structure_string": "K6 Al2 H12\n1.0\n0.000000 6.014527 0.007093\n5.966172 0.000000 0.000000\n0.000000 -5.920619 -8.478631\nK Al H\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.756791 0.977766 0.252377 K\n0.243209 0.477767 0.247623 K\n0.243209 0.022233 0.747623 K\n0.756791 0.522233 0.752377 K\n-0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.267433 0.488150 0.704630 H\n0.732568 0.988150 0.795370 H\n0.198234 0.679219 0.466476 H\n0.801766 0.179219 0.033524 H\n0.801766 0.320780 0.533524 H\n0.139085 0.237653 0.966075 H\n0.860915 0.762347 0.033925 H\n0.139085 0.262347 0.466075 H\n0.267433 0.011849 0.204630 H\n0.860915 0.737653 0.533925 H\n0.198234 0.820780 0.966476 H\n0.732568 0.511849 0.295370 H\n",
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"density_atomic": 0.06579074535075424,
"volume": 303.99412399681404,
"volume_molar": 9.15347702460854,
"formula_full": "K6 Al2 H12",
"formula_reduced": "K3AlH6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.68538168,
"spacegroup": 14
},
{
"id": "jvasp-36756",
"created_at": "2022-09-04T14:38:11.557692Z",
"updated_at": "2022-09-04T14:38:11.557720Z",
"structure_string": "Li2 Ag2 O4\n1.0\n0.000000 4.708445 0.063284\n3.674462 0.000000 0.000000\n0.000000 -0.787030 -5.280700\nLi Ag O\n2 2 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.249289 0.319352 0.252992 O\n0.750710 0.680647 0.747009 O\n0.249289 0.180647 0.752992 O\n0.750710 0.819352 0.247009 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ag",
"O"
],
"chemical_system": "Ag-Li-O",
"density": 5.347328842304541,
"density_atomic": 0.087740087705014,
"volume": 91.17839073624303,
"volume_molar": 6.863613791049195,
"formula_full": "Li2 Ag2 O4",
"formula_reduced": "LiAgO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.073536065,
"spacegroup": 14
}
]
}