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{
"id": "mp-777269",
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"structure_string": "Li2 V6 O2 F22\n1.0\n5.253806 0.000000 0.000000\n0.000000 5.402757 0.000000\n0.000000 2.663254 15.388140\nLi V O F\n2 6 2 22\ndirect\n0.719709 0.290520 0.992143 Li\n0.219709 0.709480 0.007857 Li\n0.491682 0.902056 0.173904 V\n0.000564 0.749854 0.500119 V\n0.525849 0.575379 0.825436 V\n0.991682 0.097944 0.826096 V\n0.025849 0.424621 0.174564 V\n0.500564 0.250146 0.499881 V\n0.778320 0.361070 0.854763 O\n0.278320 0.638930 0.145237 O\n0.195259 0.458894 0.476650 F\n0.285194 0.313069 0.804737 F\n0.695259 0.541106 0.523350 F\n0.072643 0.020349 0.944627 F\n0.086093 0.675563 0.611009 F\n0.424797 0.862277 0.285154 F\n0.917433 0.820487 0.388998 F\n0.574831 0.673142 0.711581 F\n0.572643 0.979651 0.055373 F\n0.202387 0.126309 0.147070 F\n0.306049 0.959537 0.476748 F\n0.212332 0.803107 0.817202 F\n0.712332 0.196893 0.182798 F\n0.806049 0.040463 0.523252 F\n0.431801 0.511921 0.950652 F\n0.074831 0.326858 0.288419 F\n0.417433 0.179513 0.611002 F\n0.924797 0.137723 0.714846 F\n0.931801 0.488079 0.049348 F\n0.586093 0.324437 0.388991 F\n0.702387 0.873691 0.852930 F\n0.785194 0.686931 0.195263 F\n",
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"formula_full": "Li2 V6 O2 F22",
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"updated_at": "2021-11-28T01:35:07.075000Z",
"spacegroup": 4
},
{
"id": "mp-1111835",
"created_at": "2022-09-04T14:40:34.309513Z",
"structure_string": "Cs2 Li1 Sb1 Br6\n1.0\n0.000000 5.629388 5.629388\n5.629388 0.000000 5.629388\n5.629388 5.629388 0.000000\nCs Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.748858 0.251142 0.251142 Br\n0.251142 0.251142 0.748858 Br\n0.251142 0.748858 0.748858 Br\n0.251142 0.748858 0.251142 Br\n0.748858 0.251142 0.748858 Br\n0.748858 0.748858 0.251142 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Li",
"Sb",
"Br"
],
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"density": 4.067383612777452,
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"volume": 356.7907156348378,
"volume_molar": 21.486439114141263,
"formula_full": "Cs2 Li1 Sb1 Br6",
"formula_reduced": "Cs2LiSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.96910156,
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"updated_at": "2021-11-28T01:34:59.524000Z",
"spacegroup": 225
},
{
"id": "mp-1374684",
"created_at": "2022-09-04T14:40:34.310641Z",
"structure_string": "Mg6 Ni4 O14\n1.0\n2.483658 -8.757585 0.000000\n2.483658 8.757585 0.000000\n0.000000 0.000000 5.197311\nMg Ni O\n6 4 14\ndirect\n0.223366 0.223366 0.324703 Mg\n0.776634 0.776634 0.824703 Mg\n0.050130 0.434418 0.171693 Mg\n0.949870 0.565582 0.671693 Mg\n0.434418 0.050130 0.171693 Mg\n0.565582 0.949870 0.671693 Mg\n0.849052 0.644505 0.250667 Ni\n0.150948 0.355495 0.750667 Ni\n0.355495 0.150948 0.750667 Ni\n0.644505 0.849052 0.250667 Ni\n0.659777 0.065433 0.292984 O\n0.340223 0.934567 0.792984 O\n0.934567 0.340223 0.792984 O\n0.065433 0.659777 0.292984 O\n0.414538 0.686777 0.959947 O\n0.585462 0.313223 0.459947 O\n0.313223 0.585462 0.459947 O\n0.686777 0.414538 0.959947 O\n0.986026 0.136266 0.057773 O\n0.013974 0.863734 0.557773 O\n0.612126 0.612126 0.189168 O\n0.387874 0.387874 0.689168 O\n0.136266 0.986026 0.057773 O\n0.863734 0.013974 0.557773 O\n",
"nsites": 24,
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"formula_full": "Mg6 Ni4 O14",
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"formula_anonymous": "A2B3C7",
"energy": -145.81431672,
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"updated_at": "2021-11-28T01:34:56.969000Z",
"spacegroup": 36
},
{
"id": "mp-1021169",
"created_at": "2022-09-04T14:40:34.311549Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n4.767713 0.000000 0.000000\n0.000000 6.408873 0.000000\n0.000000 0.000000 11.706870\nCe Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.295250 Ce\n0.000000 0.000000 0.795250 Ce\n0.000000 0.745063 0.071125 Mg\n0.000000 0.254937 0.071125 Mg\n0.000000 0.000000 0.335271 Mg\n0.500000 0.246354 0.426028 Mg\n0.500000 0.753646 0.426028 Mg\n0.500000 0.000000 0.174618 Mg\n0.000000 0.245063 0.571125 Mg\n0.000000 0.754937 0.571125 Mg\n0.000000 0.500000 0.835271 Mg\n0.500000 0.746354 0.926028 Mg\n0.500000 0.253646 0.926028 Mg\n0.500000 0.500000 0.674618 Mg\n0.500000 0.500000 0.200555 Mo\n0.500000 0.000000 0.700555 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Mo"
],
"chemical_system": "Ce-Mg-Mo",
"density": 3.5455226547733067,
"density_atomic": 0.04472881750510342,
"volume": 357.71122270725016,
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"formula_full": "Ce2 Mg12 Mo2",
"formula_reduced": "CeMg6Mo",
"formula_anonymous": "ABC6",
"energy": -49.82266729,
"energy_per_atom": -3.113916705625,
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"updated_at": "2021-11-28T01:35:04.338000Z",
"spacegroup": 38
},
{
"id": "mp-1223151",
"created_at": "2022-09-04T14:40:34.313968Z",
"structure_string": "La2 Ti2 Cu1 O8\n1.0\n3.749214 0.000000 0.000000\n0.000000 3.749214 0.000000\n0.000000 0.000000 12.163033\nLa Ti Cu O\n2 2 1 8\ndirect\n0.000000 0.500000 0.380703 La\n0.500000 0.000000 0.619297 La\n0.000000 0.500000 0.802344 Ti\n0.500000 0.000000 0.197656 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.951121 O\n0.500000 0.000000 0.048879 O\n0.000000 0.500000 0.576748 O\n0.500000 0.000000 0.423252 O\n0.500000 0.500000 0.237759 O\n0.000000 0.000000 0.758335 O\n0.500000 0.500000 0.762241 O\n0.000000 0.000000 0.241665 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cu-La-O-Ti",
"density": 5.488345052610368,
"density_atomic": 0.07603630553564544,
"volume": 170.97095799723812,
"volume_molar": 7.920085961010889,
"formula_full": "La2 Ti2 Cu1 O8",
"formula_reduced": "La2Ti2CuO8",
"formula_anonymous": "AB2C2D8",
"energy": -111.49497006999998,
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"spacegroup": 115
},
{
"id": "mp-727395",
"created_at": "2022-09-04T14:40:34.261195Z",
"structure_string": "Sr4 La4 Mn4 Sb4 O24\n1.0\n-0.039860 -0.000013 8.147130\n5.727320 5.857476 0.032402\n-5.726022 5.856209 -0.032415\nSr La Mn Sb O\n4 4 4 4 24\ndirect\n0.249317 0.023568 0.014649 Sr\n0.249317 0.523567 0.514647 Sr\n0.749317 0.485346 0.976424 Sr\n0.749318 0.985347 0.476422 Sr\n0.247564 0.518855 0.032316 La\n0.247564 0.018855 0.532312 La\n0.747571 0.967698 0.981167 La\n0.747574 0.467702 0.481162 La\n0.499538 0.246441 0.247689 Mn\n0.999532 0.752319 0.253554 Mn\n0.499540 0.746440 0.747688 Mn\n0.999532 0.252320 0.753554 Mn\n0.499861 0.251159 0.751639 Sb\n0.499862 0.751159 0.251639 Sb\n0.999860 0.748365 0.748837 Sb\n0.999860 0.248365 0.248837 Sb\n0.760036 0.305105 0.227488 O\n0.760037 0.805106 0.727488 O\n0.260042 0.772508 0.194894 O\n0.260044 0.272508 0.694893 O\n0.048322 0.487918 0.283400 O\n0.048323 0.987917 0.783401 O\n0.548283 0.716606 0.012048 O\n0.548283 0.216607 0.512048 O\n0.459602 0.509832 0.286190 O\n0.459602 0.009833 0.786190 O\n0.959624 0.713828 0.990211 O\n0.959623 0.213828 0.490211 O\n0.047831 0.296289 0.010448 O\n0.047829 0.796289 0.510448 O\n0.547858 0.489530 0.703685 O\n0.547858 0.989532 0.203684 O\n0.449220 0.300198 0.987413 O\n0.449220 0.800199 0.487414 O\n0.949190 0.512609 0.699767 O\n0.949191 0.012607 0.199768 O\n0.738706 0.213925 0.812106 O\n0.738707 0.713926 0.312105 O\n0.238722 0.687896 0.786082 O\n0.238722 0.187897 0.286081 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Sr4 La4 Mn4 Sb4 O24",
"formula_reduced": "SrLaMnSbO6",
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{
"id": "mp-1189465",
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"structure_string": "Tm4 Co14\n1.0\n-2.464504 -4.268646 0.000000\n-4.929008 0.000000 0.000000\n-2.464504 -1.422882 -12.029503\nTm Co\n4 14\ndirect\n0.948172 0.948172 0.155483 Tm\n0.051828 0.051828 0.844517 Tm\n0.851335 0.851335 0.445994 Tm\n0.148665 0.148665 0.554006 Tm\n0.500000 0.500000 0.500000 Co\n0.721579 0.721579 0.835263 Co\n0.278421 0.278421 0.164737 Co\n0.610927 0.610927 0.167219 Co\n0.389073 0.389073 0.832781 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389973 0.389973 0.329057 Co\n0.890997 0.389973 0.329057 Co\n0.389973 0.890997 0.329057 Co\n0.610027 0.610027 0.670943 Co\n0.109003 0.610027 0.670943 Co\n0.610027 0.109003 0.670943 Co\n",
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{
"id": "mp-558138",
"created_at": "2022-09-04T14:40:34.267088Z",
"structure_string": "Te8 As4 C4 N4 F24\n1.0\n10.602630 0.000000 0.000000\n0.000000 6.957524 0.000000\n0.000000 5.785782 12.213557\nTe As C N F\n8 4 4 4 24\ndirect\n0.093472 0.735342 0.396918 Te\n0.654208 0.652562 0.945789 Te\n0.845792 0.652562 0.445789 Te\n0.345792 0.347438 0.054211 Te\n0.906528 0.264658 0.603082 Te\n0.406528 0.735342 0.896918 Te\n0.154208 0.347438 0.554211 Te\n0.593472 0.264658 0.103082 Te\n0.055029 0.680600 0.787992 As\n0.444971 0.680600 0.287992 As\n0.944971 0.319400 0.212008 As\n0.555029 0.319400 0.712008 As\n0.935809 0.996821 0.006962 C\n0.064191 0.003179 0.993038 C\n0.564191 0.996821 0.506962 C\n0.435809 0.003179 0.493038 C\n0.673509 0.991273 0.518903 N\n0.326491 0.008727 0.481097 N\n0.173509 0.008727 0.981097 N\n0.826491 0.991273 0.018903 N\n0.818496 0.438300 0.249768 F\n0.534008 0.445207 0.333109 F\n0.465992 0.554793 0.666891 F\n0.489689 0.225013 0.845299 F\n0.875695 0.401878 0.079098 F\n0.931667 0.808262 0.826873 F\n0.510311 0.774987 0.154701 F\n0.681504 0.438300 0.749768 F\n0.624305 0.401878 0.579098 F\n0.568333 0.808262 0.326873 F\n0.355831 0.924179 0.243655 F\n0.855831 0.075821 0.256345 F\n0.375695 0.598122 0.420902 F\n0.644169 0.075821 0.756345 F\n0.010311 0.225013 0.345299 F\n0.965992 0.445207 0.833109 F\n0.124305 0.598122 0.920902 F\n0.431667 0.191738 0.673127 F\n0.068333 0.191738 0.173127 F\n0.989689 0.774987 0.654701 F\n0.181504 0.561700 0.750232 F\n0.318496 0.561700 0.250232 F\n0.034008 0.554793 0.166891 F\n0.144169 0.924179 0.743655 F\n",
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{
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"structure_string": "Si4 P8 O28\n1.0\n7.733667 0.000000 0.000000\n0.000000 7.733667 0.000000\n0.000000 0.000000 7.733667\nSi P O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.619006 0.880994 0.119006 P\n0.880994 0.119006 0.619006 P\n0.119006 0.619006 0.880994 P\n0.380994 0.380994 0.380994 P\n0.619006 0.619006 0.619006 P\n0.880994 0.380994 0.119006 P\n0.119006 0.880994 0.380994 P\n0.380994 0.119006 0.880994 P\n0.939100 0.195244 0.101233 O\n0.439100 0.304756 0.898767 O\n0.060900 0.695244 0.398767 O\n0.304756 0.898767 0.439100 O\n0.398767 0.060900 0.695244 O\n0.898767 0.439100 0.304756 O\n0.195244 0.101233 0.939100 O\n0.101233 0.939100 0.195244 O\n0.695244 0.398767 0.060900 O\n0.804756 0.601233 0.560900 O\n0.601233 0.560900 0.804756 O\n0.560900 0.804756 0.601233 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.439100 0.195244 0.398767 O\n0.398767 0.439100 0.195244 O\n0.195244 0.398767 0.439100 O\n0.304756 0.601233 0.939100 O\n0.898767 0.060900 0.804756 O\n0.804756 0.898767 0.060900 O\n0.101233 0.560900 0.695244 O\n0.601233 0.939100 0.304756 O\n0.695244 0.101233 0.560900 O\n0.939100 0.304756 0.601233 O\n0.560900 0.695244 0.101233 O\n0.060900 0.804756 0.898767 O\n",
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