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{
"id": "mp-1112058",
"created_at": "2022-09-04T14:45:53.001739Z",
"structure_string": "K2 Y1 Au1 Br6\n1.0\n0.000000 5.640084 5.640084\n5.640084 0.000000 5.640084\n5.640084 5.640084 0.000000\nK Y Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.752542 0.247458 0.247458 Br\n0.247458 0.247458 0.752542 Br\n0.247458 0.752542 0.752542 Br\n0.247458 0.752542 0.247458 Br\n0.752542 0.247458 0.752542 Br\n0.752542 0.752542 0.247458 Br\n",
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{
"id": "mp-1226002",
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"structure_string": "Co1 Mo1\n1.0\n1.347464 -2.333876 0.000000\n1.347464 2.333876 0.000000\n0.000000 0.000000 4.183618\nCo Mo\n1 1\ndirect\n0.666667 0.333333 0.500000 Co\n0.333333 0.666667 0.000000 Mo\n",
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"updated_at": "2021-11-28T01:37:12.092000Z",
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{
"id": "mp-1207448",
"created_at": "2022-09-04T14:45:53.034820Z",
"structure_string": "Zr6 Sb8 Pt6\n1.0\n-4.745206 4.745206 4.745206\n4.745206 -4.745206 4.745206\n4.745206 4.745206 -4.745206\nZr Sb Pt\n6 8 6\ndirect\n0.625000 0.375000 0.250000 Zr\n0.875000 0.125000 0.750000 Zr\n0.375000 0.250000 0.625000 Zr\n0.125000 0.750000 0.875000 Zr\n0.250000 0.625000 0.375000 Zr\n0.750000 0.875000 0.125000 Zr\n0.184897 0.184897 0.184897 Sb\n0.315103 0.500000 0.000000 Sb\n0.000000 0.315103 0.500000 Sb\n0.684897 0.684897 0.684897 Sb\n0.500000 0.000000 0.315103 Sb\n0.815103 0.500000 0.000000 Sb\n0.500000 0.000000 0.815103 Sb\n0.000000 0.815103 0.500000 Sb\n0.125000 0.875000 0.250000 Pt\n0.375000 0.625000 0.750000 Pt\n0.875000 0.250000 0.125000 Pt\n0.625000 0.750000 0.375000 Pt\n0.250000 0.125000 0.875000 Pt\n0.750000 0.375000 0.625000 Pt\n",
"nsites": 20,
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"density": 10.458931854084438,
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"volume": 427.3908340581407,
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"formula_full": "Zr6 Sb8 Pt6",
"formula_reduced": "Zr3Sb4Pt3",
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"energy": -138.25248811,
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"updated_at": "2021-11-28T01:37:12.790000Z",
"spacegroup": 220
},
{
"id": "mp-1209432",
"created_at": "2022-09-04T14:45:53.008641Z",
"structure_string": "Pr12 As4 Br12\n1.0\n-6.043887 6.043887 6.043887\n6.043887 -6.043887 6.043887\n6.043887 6.043887 -6.043887\nPr As Br\n12 4 12\ndirect\n0.478311 0.489156 0.239156 Pr\n0.750000 0.239156 0.260844 Pr\n0.750000 0.010844 0.489156 Pr\n0.239156 0.478311 0.489156 Pr\n0.260844 0.750000 0.239156 Pr\n0.021689 0.260844 0.010844 Pr\n0.010844 0.021689 0.260844 Pr\n0.489156 0.750000 0.010844 Pr\n0.489156 0.239156 0.478311 Pr\n0.010844 0.489156 0.750000 Pr\n0.260844 0.010844 0.021689 Pr\n0.239156 0.260844 0.750000 Pr\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.754975 0.745025 Br\n0.509949 0.504975 0.754975 Br\n0.990051 0.745025 0.995025 Br\n0.745025 0.250000 0.754975 Br\n0.995025 0.990051 0.745025 Br\n0.250000 0.995025 0.504975 Br\n0.754975 0.509949 0.504975 Br\n0.504975 0.250000 0.995025 Br\n0.754975 0.745025 0.250000 Br\n0.745025 0.995025 0.990051 Br\n0.995025 0.504975 0.250000 Br\n0.504975 0.754975 0.509949 Br\n",
"nsites": 28,
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"elements": [
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"As",
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],
"chemical_system": "As-Br-Pr",
"density": 5.545971483485646,
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"volume": 883.0981990688882,
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"formula_full": "Pr12 As4 Br12",
"formula_reduced": "Pr3AsBr3",
"formula_anonymous": "AB3C3",
"energy": -147.27278389,
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"updated_at": "2021-11-28T01:37:10.500000Z",
"spacegroup": 214
},
{
"id": "mp-1174307",
"created_at": "2022-09-04T14:45:53.010327Z",
"structure_string": "Li7 Co5 O12\n1.0\n3.000812 0.000000 0.000000\n-1.406519 4.939960 0.000000\n-1.391697 -1.783405 14.493602\nLi Co O\n7 5 12\ndirect\n0.996720 0.254306 0.749248 Li\n0.666277 0.415638 0.916944 Li\n0.333723 0.584362 0.083056 Li\n0.003280 0.745694 0.250752 Li\n0.661596 0.910181 0.416935 Li\n0.338404 0.089819 0.583065 Li\n0.000000 0.500000 0.500000 Li\n0.660519 0.660197 0.659648 Co\n0.339481 0.339803 0.340352 Co\n0.333221 0.832921 0.831256 Co\n0.000000 0.000000 0.000000 Co\n0.666779 0.167079 0.168744 Co\n0.362014 0.937931 0.710924 O\n0.995979 0.111767 0.878188 O\n0.655464 0.277281 0.046158 O\n0.320731 0.436819 0.216079 O\n0.017065 0.597877 0.372042 O\n0.674597 0.790134 0.554017 O\n0.679269 0.563181 0.783921 O\n0.344536 0.722719 0.953842 O\n0.004021 0.888233 0.121812 O\n0.637986 0.062069 0.289076 O\n0.325403 0.209866 0.445983 O\n0.982935 0.402123 0.627958 O\n",
"nsites": 24,
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"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.13679303783387,
"density_atomic": 0.11170501989639917,
"volume": 214.85157983283833,
"volume_molar": 5.391110234423873,
"formula_full": "Li7 Co5 O12",
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"formula_anonymous": "A5B7C12",
"energy": -148.15881217999998,
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"updated_at": "2021-11-28T01:37:12.735000Z",
"spacegroup": 2
},
{
"id": "mp-1208728",
"created_at": "2022-09-04T14:45:53.012848Z",
"structure_string": "Sr4 As8 F48\n1.0\n9.941628 0.000000 0.000000\n0.000000 9.941628 0.000000\n0.000000 0.000000 9.941628\nSr As F\n4 8 48\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.253898 0.253898 0.253898 As\n0.746102 0.746102 0.253898 As\n0.746102 0.253898 0.746102 As\n0.253898 0.746102 0.746102 As\n0.746102 0.746102 0.746102 As\n0.253898 0.253898 0.746102 As\n0.253898 0.746102 0.253898 As\n0.746102 0.253898 0.253898 As\n0.128984 0.128984 0.305838 F\n0.871016 0.871016 0.305838 F\n0.871016 0.128984 0.694162 F\n0.305838 0.128984 0.128984 F\n0.128984 0.871016 0.694162 F\n0.305838 0.871016 0.871016 F\n0.694162 0.871016 0.128984 F\n0.694162 0.128984 0.871016 F\n0.128984 0.305838 0.128984 F\n0.128984 0.694162 0.871016 F\n0.871016 0.694162 0.128984 F\n0.871016 0.305838 0.871016 F\n0.370148 0.370148 0.812078 F\n0.629852 0.629852 0.812078 F\n0.629852 0.370148 0.187922 F\n0.812078 0.370148 0.370148 F\n0.370148 0.629852 0.187922 F\n0.812078 0.629852 0.629852 F\n0.187922 0.629852 0.370148 F\n0.187922 0.370148 0.629852 F\n0.370148 0.812078 0.370148 F\n0.370148 0.187922 0.629852 F\n0.629852 0.187922 0.370148 F\n0.629852 0.812078 0.629852 F\n0.128984 0.128984 0.694162 F\n0.871016 0.871016 0.694162 F\n0.871016 0.128984 0.305838 F\n0.694162 0.128984 0.128984 F\n0.128984 0.871016 0.305838 F\n0.694162 0.871016 0.871016 F\n0.305838 0.871016 0.128984 F\n0.305838 0.128984 0.871016 F\n0.128984 0.694162 0.128984 F\n0.128984 0.305838 0.871016 F\n0.871016 0.305838 0.128984 F\n0.871016 0.694162 0.871016 F\n0.370148 0.370148 0.187922 F\n0.629852 0.629852 0.187922 F\n0.629852 0.370148 0.812078 F\n0.187922 0.370148 0.370148 F\n0.370148 0.629852 0.812078 F\n0.187922 0.629852 0.629852 F\n0.812078 0.629852 0.370148 F\n0.812078 0.370148 0.629852 F\n0.370148 0.187922 0.370148 F\n0.370148 0.812078 0.629852 F\n0.629852 0.812078 0.370148 F\n0.629852 0.187922 0.629852 F\n",
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"elements": [
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"formula_full": "Sr4 As8 F48",
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"updated_at": "2021-11-28T01:37:11.122000Z",
"spacegroup": 221
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{
"id": "mp-1247707",
"created_at": "2022-09-04T14:45:53.018411Z",
"structure_string": "Ca16 Ti4 Mn12 O48\n1.0\n-0.000303 0.000000 5.354078\n10.860909 0.000000 -0.000614\n0.000000 15.208909 0.000000\nCa Ti Mn O\n16 4 12 48\ndirect\n0.992162 0.019796 0.125000 Ca\n0.992668 0.022671 0.625000 Ca\n0.990980 0.524174 0.125000 Ca\n0.991162 0.522567 0.625000 Ca\n0.009327 0.479141 0.375757 Ca\n0.009327 0.479141 0.874243 Ca\n0.008620 0.976718 0.376278 Ca\n0.008620 0.976718 0.873722 Ca\n0.491247 0.228882 0.376785 Ca\n0.491247 0.228882 0.873215 Ca\n0.491008 0.726677 0.374949 Ca\n0.491008 0.726677 0.875051 Ca\n0.507784 0.274112 0.125000 Ca\n0.507379 0.272392 0.625000 Ca\n0.509586 0.769319 0.125000 Ca\n0.508633 0.772837 0.625000 Ca\n0.499178 0.998517 0.999281 Ti\n0.001335 0.250988 0.999274 Ti\n0.001335 0.250988 0.250726 Ti\n0.499178 0.998517 0.250719 Ti\n0.502113 0.000461 0.500818 Mn\n0.503518 0.501549 0.000175 Mn\n0.499894 0.500076 0.500035 Mn\n0.997552 0.250510 0.500826 Mn\n0.003481 0.748479 0.999783 Mn\n0.000463 0.749988 0.499985 Mn\n0.997552 0.250510 0.749174 Mn\n0.003481 0.748479 0.250217 Mn\n0.000463 0.749988 0.750015 Mn\n0.502113 0.000461 0.749182 Mn\n0.503518 0.501549 0.249825 Mn\n0.499894 0.500076 0.749965 Mn\n0.207146 0.104775 0.269666 O\n0.206479 0.104323 0.770639 O\n0.204811 0.602713 0.270475 O\n0.206051 0.603963 0.770208 O\n0.787925 0.397387 0.230777 O\n0.793465 0.396402 0.729353 O\n0.795535 0.893124 0.231014 O\n0.794533 0.896099 0.729461 O\n0.707392 0.144800 0.230525 O\n0.705730 0.146504 0.729089 O\n0.705078 0.647209 0.229596 O\n0.705983 0.646009 0.729736 O\n0.295966 0.356971 0.268937 O\n0.293164 0.354171 0.770404 O\n0.287573 0.852189 0.269421 O\n0.294250 0.854081 0.770574 O\n0.293164 0.354171 0.479595 O\n0.295966 0.356971 0.981062 O\n0.294250 0.854082 0.479425 O\n0.287573 0.852189 0.980578 O\n0.707392 0.144800 0.019474 O\n0.705730 0.146504 0.520910 O\n0.705078 0.647208 0.020403 O\n0.705983 0.646008 0.520263 O\n0.787925 0.397387 0.019222 O\n0.793465 0.396402 0.520646 O\n0.795535 0.893123 0.018985 O\n0.794533 0.896099 0.520538 O\n0.206479 0.104323 0.479360 O\n0.207146 0.104775 0.980333 O\n0.206051 0.603963 0.479791 O\n0.204811 0.602713 0.979524 O\n0.574042 0.008726 0.377359 O\n0.574042 0.008727 0.872641 O\n0.579796 0.510027 0.375091 O\n0.579796 0.510027 0.874909 O\n0.420806 0.490028 0.125000 O\n0.421519 0.490133 0.625000 O\n0.424832 0.990883 0.125000 O\n0.420898 0.990115 0.625000 O\n0.074480 0.240852 0.125000 O\n0.079079 0.240225 0.625000 O\n0.081114 0.739629 0.125000 O\n0.078251 0.740075 0.625000 O\n0.925592 0.258720 0.377390 O\n0.925592 0.258721 0.872610 O\n0.921086 0.759909 0.375052 O\n0.921086 0.759909 0.874948 O\n",
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"volume": 884.4003967328384,
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"formula_full": "Ca16 Ti4 Mn12 O48",
"formula_reduced": "Ca4TiMn3O12",
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"energy": -632.36104008,
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"spacegroup": 6
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{
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