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{
"id": "jvasp-30702",
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"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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{
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"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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{
"id": "jvasp-42937",
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"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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{
"id": "jvasp-55711",
"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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{
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"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",
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},
{
"id": "jvasp-9582",
"created_at": "2022-09-04T14:38:11.943675Z",
"updated_at": "2022-09-04T14:38:11.943695Z",
"structure_string": "Ta4 N4 O4\n1.0\n0.000000 5.001667 -0.007149\n5.067416 0.000000 0.000000\n0.000000 -0.872501 -5.151402\nTa N O\n4 4 4\ndirect\n0.706703 0.544908 0.283715 Ta\n0.293298 0.044908 0.216285 Ta\n0.293298 0.455093 0.716284 Ta\n0.706703 0.955093 0.783715 Ta\n0.557149 0.256093 0.020419 N\n0.442852 0.756094 0.479581 N\n0.442852 0.743908 0.979581 N\n0.557149 0.243907 0.520418 N\n0.937202 0.673574 0.653825 O\n0.062799 0.173573 0.846174 O\n0.062799 0.326427 0.346175 O\n0.937202 0.826427 0.153825 O\n",
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{
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"created_at": "2022-09-04T14:38:12.064087Z",
"updated_at": "2022-09-04T14:38:12.064110Z",
"structure_string": "Mn2 Ag8 Sb4 S12\n1.0\n6.666200 0.000000 -0.273105\n0.000000 7.980418 0.000000\n0.061037 0.000000 10.563819\nMn Ag Sb S\n2 8 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.737698 0.466626 0.974230 Ag\n0.427841 0.807156 0.676273 Ag\n0.072160 0.307156 0.823727 Ag\n0.572160 0.192845 0.323727 Ag\n0.927840 0.692845 0.176274 Ag\n0.237698 0.033374 0.474229 Ag\n0.262302 0.533374 0.025771 Ag\n0.762302 0.966626 0.525771 Ag\n0.532074 0.357097 0.691096 Sb\n0.032074 0.142903 0.191095 Sb\n0.467926 0.642903 0.308905 Sb\n0.967926 0.857097 0.808905 Sb\n0.848133 0.241051 0.606671 S\n0.348132 0.258950 0.106671 S\n0.151868 0.758950 0.393330 S\n0.329018 0.329048 0.484939 S\n0.170982 0.829048 0.015062 S\n0.670983 0.670952 0.515062 S\n0.829018 0.170952 0.984939 S\n0.124470 0.596514 0.719034 S\n0.375531 0.096514 0.780966 S\n0.875531 0.403486 0.280966 S\n0.651868 0.741051 0.893330 S\n0.624469 0.903486 0.219034 S\n",
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"structure_string": "U4 Si8 W6\n1.0\n0.000000 6.794161 0.000533\n6.921607 0.000000 0.000000\n0.000000 -2.346941 -6.489393\nU Si W\n4 8 6\ndirect\n0.444255 0.664594 0.813865 U\n0.055744 0.164593 0.186135 U\n0.555744 0.335407 0.186135 U\n0.944255 0.835407 0.813865 U\n0.131457 0.454446 0.909874 Si\n0.368543 0.954447 0.090125 Si\n0.631457 0.045554 0.909875 Si\n0.868543 0.545554 0.090125 Si\n0.866887 0.134496 0.503051 Si\n0.366887 0.365504 0.503051 Si\n0.133113 0.865504 0.496949 Si\n0.633113 0.634496 0.496949 Si\n0.746302 0.339419 0.755228 W\n0.253698 0.660582 0.244772 W\n0.246302 0.160581 0.755228 W\n-0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.753698 0.839419 0.244772 W\n",
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{
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"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
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{
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"structure_string": "Sm4 Pt4 F28\n1.0\n0.000000 8.993495 0.021499\n5.486786 0.000000 0.000000\n0.000000 -5.675333 -10.758330\nSm Pt F\n4 4 28\ndirect\n0.812041 0.762589 0.236780 Sm\n0.187958 0.262589 0.263220 Sm\n0.187958 0.237412 0.763220 Sm\n0.812041 0.737412 0.736780 Sm\n0.271876 0.757304 0.041766 Pt\n0.728124 0.257303 0.458234 Pt\n0.728124 0.242697 0.958234 Pt\n0.271876 0.742697 0.541766 Pt\n0.025149 0.749581 0.451426 F\n0.719171 0.954824 0.369471 F\n0.280828 0.454823 0.130529 F\n0.280829 0.045177 0.630529 F\n0.719171 0.545178 0.869471 F\n0.742186 0.434308 0.323496 F\n0.257814 0.565693 0.676504 F\n0.257814 0.934309 0.176504 F\n0.974851 0.249581 0.048574 F\n0.962985 0.392803 0.770595 F\n0.037015 0.892803 0.729405 F\n0.742186 0.065692 0.823496 F\n0.974851 0.250419 0.548574 F\n0.482238 0.280044 0.364148 F\n0.517761 0.719957 0.635852 F\n0.482238 0.219956 0.864148 F\n0.037014 0.607198 0.229405 F\n0.517761 0.780044 0.135852 F\n0.270457 0.066884 0.960116 F\n0.729543 0.566884 0.539884 F\n0.729543 0.933117 0.039884 F\n0.270457 0.433117 0.460116 F\n0.706681 0.074257 0.588721 F\n0.293319 0.574257 0.911279 F\n0.293319 0.925744 0.411279 F\n0.706680 0.425744 0.088721 F\n0.025149 0.750420 0.951426 F\n0.962985 0.107198 0.270595 F\n",
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{
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"created_at": "2022-09-04T14:38:12.937123Z",
"updated_at": "2022-09-04T14:38:12.937145Z",
"structure_string": "Co6 O4 F8\n1.0\n0.000000 4.504130 0.037504\n4.490295 0.000000 0.000000\n0.000000 -4.393270 -9.179338\nCo O F\n6 4 8\ndirect\n0.136214 0.032563 0.174344 Co\n0.500000 0.000000 0.500000 Co\n0.863787 0.967438 0.825657 Co\n0.863787 0.532563 0.325657 Co\n0.500000 0.500001 0.000000 Co\n0.136214 0.467438 0.674344 Co\n0.141484 0.834101 0.333878 O\n0.858516 0.334101 0.166122 O\n0.858516 0.165900 0.666123 O\n0.141484 0.665900 0.833878 O\n0.802051 0.799396 0.993208 F\n0.553498 0.236418 0.337029 F\n0.197950 0.200605 0.006792 F\n0.802051 0.700605 0.493208 F\n0.446502 0.736418 0.162972 F\n0.553498 0.263583 0.837029 F\n0.197950 0.299396 0.506793 F\n0.446502 0.763583 0.662972 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.114979571058786,
"density_atomic": 0.09734407739344425,
"volume": 184.9110955897994,
"volume_molar": 6.186448031819929,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.6774500922222224,
"spacegroup": 14
}
]
}