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{
"id": "mp-1229204",
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"structure_string": "Ag8 Hg10 S10 I2 Br2 Cl4\n1.0\n0.000000 0.000000 -4.381347\n0.044729 -12.533400 0.000000\n-17.654175 0.063567 0.000000\nAg Hg S I Br Cl\n8 10 10 2 2 4\ndirect\n0.418669 0.313052 0.578223 Ag\n0.418669 0.686948 0.421777 Ag\n0.574068 0.187039 0.081151 Ag\n0.574068 0.812961 0.918849 Ag\n0.129780 0.104864 0.687210 Ag\n0.129780 0.895136 0.312790 Ag\n0.875285 0.392431 0.186342 Ag\n0.875285 0.607569 0.813658 Ag\n0.996364 0.579983 0.592473 Hg\n0.996364 0.420017 0.407527 Hg\n0.002865 0.922225 0.091777 Hg\n0.002865 0.077775 0.908223 Hg\n0.346055 0.500000 0.000000 Hg\n0.651053 0.000000 0.500000 Hg\n0.376093 0.327090 0.842128 Hg\n0.376093 0.672910 0.157872 Hg\n0.625743 0.171898 0.339466 Hg\n0.625743 0.828102 0.660534 Hg\n0.623031 0.640165 0.682811 S\n0.623031 0.359835 0.317189 S\n0.379710 0.862260 0.180198 S\n0.379710 0.137740 0.819802 S\n0.363351 0.516852 0.864464 S\n0.363351 0.483148 0.135536 S\n0.635690 0.983868 0.363892 S\n0.635690 0.016132 0.636108 S\n0.334030 0.500000 0.500000 S\n0.663464 0.000000 0.000000 S\n0.879038 0.328497 0.684255 I\n0.879038 0.671503 0.315745 I\n0.127503 0.175099 0.180513 Br\n0.127503 0.824901 0.819487 Br\n0.145022 0.192408 0.481167 Cl\n0.145022 0.807592 0.518833 Cl\n0.850488 0.305085 0.984785 Cl\n0.850488 0.694915 0.015215 Cl\n",
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{
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"structure_string": "Mg1 Al1 B4\n1.0\n1.519540 -2.631921 0.000000\n1.519540 2.631921 0.000000\n0.000000 0.000000 6.743851\nMg Al B\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.233727 B\n0.666667 0.333333 0.766273 B\n0.666667 0.333333 0.233727 B\n0.333333 0.666667 0.766273 B\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.11123163020012264,
"volume": 53.94149118560149,
"volume_molar": 5.414054212066525,
"formula_full": "Mg1 Al1 B4",
"formula_reduced": "MgAlB4",
"formula_anonymous": "ABC4",
"energy": -32.93890018,
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"updated_at": "2021-11-28T01:35:17.031000Z",
"spacegroup": 191
},
{
"id": "mp-1226355",
"created_at": "2022-09-04T14:41:14.363517Z",
"structure_string": "Cr2 Rh2 C1\n1.0\n8.793684 -1.380367 0.000000\n8.793684 1.380367 0.000000\n8.577004 0.000000 2.381027\nCr Rh C\n2 2 1\ndirect\n0.377184 0.377184 0.377184 Cr\n0.622816 0.622816 0.622816 Cr\n0.878081 0.878081 0.878081 Rh\n0.121919 0.121919 0.121919 Rh\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Rh",
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"density": 9.244728402046803,
"density_atomic": 0.08649883635283488,
"volume": 57.80424582366225,
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"formula_full": "Cr2 Rh2 C1",
"formula_reduced": "Cr2Rh2C",
"formula_anonymous": "AB2C2",
"energy": -43.82264044,
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"updated_at": "2021-11-28T01:35:14.694000Z",
"spacegroup": 166
},
{
"id": "mp-1175877",
"created_at": "2022-09-04T14:41:14.376246Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.158466 0.000000 0.000000\n-0.868216 7.645808 0.000000\n-2.517747 -0.892029 7.283726\nLi Mn Co O\n9 2 5 16\ndirect\n0.562066 0.184832 0.062689 Li\n0.940332 0.313582 0.439016 Li\n0.315220 0.437856 0.808657 Li\n0.689929 0.558860 0.191068 Li\n0.056209 0.691490 0.558913 Li\n0.437759 0.815258 0.929569 Li\n0.809688 0.937470 0.322972 Li\n0.183677 0.059685 0.680592 Li\n0.626676 0.874521 0.626926 Li\n0.994973 0.998697 0.996901 Mn\n0.871477 0.626977 0.871800 Mn\n0.379008 0.125575 0.377925 Co\n0.747569 0.239485 0.740945 Co\n0.123570 0.376423 0.128843 Co\n0.505298 0.507612 0.502466 Co\n0.258498 0.754905 0.260518 Co\n0.140930 0.209769 0.917013 O\n0.512386 0.335133 0.284245 O\n0.901792 0.480180 0.669811 O\n0.248288 0.595628 0.034643 O\n0.636263 0.706595 0.401311 O\n0.025235 0.841160 0.799666 O\n0.375106 0.968581 0.152009 O\n0.774887 0.105713 0.535932 O\n0.978341 0.149530 0.205541 O\n0.360329 0.284264 0.590500 O\n0.737472 0.414496 0.958291 O\n0.104234 0.526592 0.339193 O\n0.501425 0.650261 0.727023 O\n0.853810 0.784358 0.077672 O\n0.219898 0.908088 0.453058 O\n0.627652 0.036418 0.854287 O\n",
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"elements": [
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"Co",
"O"
],
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"density": 4.17917651136282,
"density_atomic": 0.11139159380158666,
"volume": 287.27481947155866,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.06952823,
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"updated_at": "2021-11-28T01:35:16.560000Z",
"spacegroup": 1
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{
"id": "mp-675334",
"created_at": "2022-09-04T14:41:08.390276Z",
"structure_string": "Li1 Ti2 O4\n1.0\n2.930895 0.000000 0.000000\n0.000000 4.788943 0.000000\n0.000000 0.079908 4.831908\nLi Ti O\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.668017 0.734583 O\n0.500000 0.179382 0.784009 O\n0.500000 0.820618 0.215991 O\n0.000000 0.331983 0.265417 O\n",
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"elements": [
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"volume": 67.82012480033887,
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"formula_full": "Li1 Ti2 O4",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:15.187000Z",
"spacegroup": 10
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{
"id": "mp-1033280",
"created_at": "2022-09-04T14:41:08.302053Z",
"structure_string": "Hf1 Mg6 C1 O8\n1.0\n9.286663 0.000000 0.000000\n0.000000 4.229279 0.000000\n-0.000000 -0.000000 4.229279\nHf Mg C O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259628 0.000000 0.500000 Mg\n0.740372 -0.000000 0.500000 Mg\n0.259628 0.500000 0.000000 Mg\n0.740372 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.000000 C\n0.284462 -0.000000 -0.000000 O\n0.715538 0.000000 0.000000 O\n0.237075 0.500000 0.500000 O\n0.762925 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 4.6417275853417745,
"density_atomic": 0.09632247315314726,
"volume": 166.1086917334536,
"volume_molar": 6.252062019239413,
"formula_full": "Hf1 Mg6 C1 O8",
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{
"id": "mp-1519270",
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"structure_string": "Ba2 Ce1 Cr1 O6\n1.0\n-0.000000 -4.216354 -4.216354\n4.216354 -0.000000 -4.216354\n4.216354 -4.216354 -0.000000\nBa Ce Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cr\n0.734399 0.265601 0.265601 O\n0.265601 0.734399 0.734399 O\n0.734399 0.265601 0.734399 O\n0.265601 0.734399 0.265601 O\n0.734399 0.734399 0.265601 O\n0.265601 0.265601 0.734399 O\n",
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"volume": 149.91365593142626,
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"formula_full": "Ba2 Ce1 Cr1 O6",
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{
"id": "mp-1211753",
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"structure_string": "Mn4 S8 O48\n1.0\n5.690130 0.000000 0.000000\n0.000000 9.414761 0.000000\n0.000000 0.000000 16.262585\nMn S O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.210214 0.259137 0.091996 S\n0.789786 0.740863 0.908004 S\n0.710214 0.240863 0.908004 S\n0.789786 0.740863 0.591996 S\n0.289786 0.759137 0.091996 S\n0.210214 0.259137 0.408004 S\n0.289786 0.759137 0.408004 S\n0.710214 0.240863 0.591996 S\n0.597512 0.591797 0.250000 O\n0.402488 0.408203 0.750000 O\n0.097512 0.908203 0.750000 O\n0.902488 0.091797 0.250000 O\n0.556768 0.363063 0.250000 O\n0.443232 0.636937 0.750000 O\n0.056768 0.136937 0.750000 O\n0.943232 0.863063 0.250000 O\n0.416507 0.212770 0.137387 O\n0.583493 0.787230 0.862613 O\n0.916507 0.287230 0.862613 O\n0.583493 0.787230 0.637387 O\n0.083493 0.712770 0.137387 O\n0.416507 0.212770 0.362613 O\n0.083493 0.712770 0.362613 O\n0.916507 0.287230 0.637387 O\n0.845693 0.032793 0.093899 O\n0.154307 0.967207 0.906101 O\n0.345693 0.467207 0.906101 O\n0.154307 0.967207 0.593899 O\n0.654307 0.532793 0.093899 O\n0.845693 0.032793 0.406101 O\n0.654307 0.532793 0.406101 O\n0.345693 0.467207 0.593899 O\n0.179876 0.174876 0.012060 O\n0.820124 0.825124 0.987940 O\n0.679876 0.325124 0.987940 O\n0.820124 0.825124 0.512060 O\n0.320124 0.674876 0.012060 O\n0.179876 0.174876 0.487940 O\n0.320124 0.674876 0.487940 O\n0.679876 0.325124 0.512060 O\n0.987208 0.250143 0.139339 O\n0.012792 0.749857 0.860661 O\n0.487208 0.249857 0.860661 O\n0.012792 0.749857 0.639339 O\n0.512792 0.750143 0.139339 O\n0.987208 0.250143 0.360661 O\n0.512792 0.750143 0.360661 O\n0.487208 0.249857 0.639339 O\n0.232478 0.411612 0.063100 O\n0.767522 0.588388 0.936900 O\n0.732478 0.088388 0.936900 O\n0.767522 0.588388 0.563100 O\n0.267522 0.911612 0.063100 O\n0.232478 0.411612 0.436900 O\n0.267522 0.911612 0.436900 O\n0.732478 0.088388 0.563100 O\n",
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"formula_full": "Mn4 S8 O48",
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{
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{
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{
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}