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{
"id": "mp-1207086",
"created_at": "2022-09-04T14:41:14.360023Z",
"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",
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{
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"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",
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"spacegroup": 166
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{
"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",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.17917651136282,
"density_atomic": 0.11139159380158666,
"volume": 287.27481947155866,
"volume_molar": 5.40627937394161,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.06952823,
"energy_per_atom": -6.5334227571875,
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"band_gap": 1.4234,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:16.560000Z",
"spacegroup": 1
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{
"id": "mp-16375",
"created_at": "2022-09-04T14:41:14.383941Z",
"structure_string": "Ho5 Ni19 P12\n1.0\n6.025571 -10.436595 0.000000\n6.025571 10.436595 0.000000\n0.000000 0.000000 3.729903\nHo Ni P\n5 19 12\ndirect\n0.000000 0.812210 0.500000 Ho\n0.187790 0.187790 0.500000 Ho\n0.812210 0.000000 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.000000 0.284574 0.500000 Ni\n0.379986 0.182595 0.000000 Ni\n0.802608 0.620014 0.000000 Ni\n0.817405 0.197392 0.000000 Ni\n0.182595 0.379986 0.000000 Ni\n0.197392 0.817405 0.000000 Ni\n0.874822 0.514662 0.500000 Ni\n0.639841 0.125178 0.500000 Ni\n0.485338 0.360159 0.500000 Ni\n0.360159 0.485338 0.500000 Ni\n0.125178 0.639841 0.500000 Ni\n0.514662 0.874822 0.500000 Ni\n0.284574 0.000000 0.500000 Ni\n0.000000 0.447007 0.000000 Ni\n0.552993 0.552993 0.000000 Ni\n0.447007 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.620014 0.802608 0.000000 Ni\n0.715426 0.715426 0.500000 Ni\n0.687329 0.520593 0.500000 P\n0.479407 0.166736 0.500000 P\n0.833264 0.312671 0.500000 P\n0.312671 0.833264 0.500000 P\n0.166736 0.479407 0.500000 P\n0.821848 0.821848 0.000000 P\n0.178152 0.000000 0.000000 P\n0.000000 0.632623 0.000000 P\n0.367377 0.367377 0.000000 P\n0.632623 0.000000 0.000000 P\n0.520593 0.687329 0.500000 P\n0.000000 0.178152 0.000000 P\n",
"nsites": 36,
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"elements": [
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"Ni",
"P"
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"density": 8.182020333078386,
"density_atomic": 0.07673931683306008,
"volume": 469.1206735435887,
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"formula_full": "Ho5 Ni19 P12",
"formula_reduced": "Ho5Ni19P12",
"formula_anonymous": "A5B12C19",
"energy": -229.21170668,
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"updated_at": "2021-11-28T01:35:19.133000Z",
"spacegroup": 189
},
{
"id": "mp-1104753",
"created_at": "2022-09-04T14:41:14.386021Z",
"structure_string": "La9 Pt6\n1.0\n6.355369 -4.614093 0.000000\n6.355369 4.614093 0.000000\n3.005469 0.000000 7.255875\nLa Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798738 0.798738 0.798738 La\n0.201262 0.201262 0.201262 La\n0.329595 0.609939 0.834501 La\n0.834501 0.329595 0.609939 La\n0.609939 0.834501 0.329595 La\n0.670405 0.390061 0.165499 La\n0.165499 0.670405 0.390061 La\n0.390061 0.165499 0.670405 La\n0.163663 0.959060 0.590532 Pt\n0.590532 0.163663 0.959060 Pt\n0.959060 0.590532 0.163663 Pt\n0.836337 0.040940 0.409468 Pt\n0.409468 0.836337 0.040940 Pt\n0.040940 0.409468 0.836337 Pt\n",
"nsites": 15,
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"elements": [
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"Pt"
],
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"density": 9.44571360542951,
"density_atomic": 0.03524880157877961,
"volume": 425.54638251957647,
"volume_molar": 17.08466810294462,
"formula_full": "La9 Pt6",
"formula_reduced": "La3Pt2",
"formula_anonymous": "A2B3",
"energy": -95.43793889,
"energy_per_atom": -6.362529259333333,
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"updated_at": "2021-11-28T01:35:18.595000Z",
"spacegroup": 148
},
{
"id": "mp-1519270",
"created_at": "2022-09-04T14:41:14.387358Z",
"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",
"nsites": 10,
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"elements": [
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"Ce",
"Cr",
"O"
],
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"density": 6.233515623786388,
"density_atomic": 0.06670506391075016,
"volume": 149.91365593142626,
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"formula_full": "Ba2 Ce1 Cr1 O6",
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"energy": -79.40185837,
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"updated_at": "2021-11-28T01:35:12.198000Z",
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{
"id": "mp-1211753",
"created_at": "2022-09-04T14:41:14.397440Z",
"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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"spacegroup": 62
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{
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