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"results": [
{
"id": "mp-1224609",
"created_at": "2022-09-04T14:47:28.361039Z",
"structure_string": "In4 Ga2 Cu6 Se12\n1.0\n2.906810 -2.898144 5.788081\n-2.906810 2.898144 5.788081\n-11.634215 -5.803233 0.000000\nIn Ga Cu Se\n4 2 6 12\ndirect\n0.750262 0.750262 0.500000 In\n0.833758 0.166780 0.668354 In\n0.499929 0.499929 0.000000 In\n0.166780 0.833758 0.331646 In\n0.416837 0.083478 0.833258 Ga\n0.083478 0.416837 0.166742 Ga\n0.251358 0.251358 0.500000 Cu\n0.916412 0.582081 0.834952 Cu\n0.582081 0.916412 0.165048 Cu\n0.335074 0.664922 0.667988 Cu\n0.999952 0.999952 0.000000 Cu\n0.664922 0.335074 0.332012 Cu\n0.103585 0.635840 0.999167 Se\n0.769887 0.979681 0.321776 Se\n0.436307 0.302872 0.664664 Se\n0.635840 0.103585 0.000833 Se\n0.302872 0.436307 0.335336 Se\n0.979681 0.769887 0.678224 Se\n0.050343 0.211459 0.844275 Se\n0.716100 0.545517 0.176511 Se\n0.364200 0.883366 0.510602 Se\n0.883366 0.364200 0.489398 Se\n0.545517 0.716100 0.823489 Se\n0.211459 0.050343 0.155725 Se\n",
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"volume_molar": 14.693968786141532,
"formula_full": "In4 Ga2 Cu6 Se12",
"formula_reduced": "In2Ga(CuSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -99.90966716,
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},
{
"id": "mp-1247121",
"created_at": "2022-09-04T14:47:28.366005Z",
"structure_string": "La3 Mg2 Mo1 S8\n1.0\n7.039347 -0.000059 4.064282\n2.346459 6.376791 4.064139\n0.000075 -0.000115 8.128436\nLa Mg Mo S\n3 2 1 8\ndirect\n0.500000 0.500025 0.499975 La\n0.499998 0.499990 0.000005 La\n0.000002 0.499989 0.500013 La\n0.874359 0.876915 0.874372 Mg\n0.125642 0.123094 0.125625 Mg\n0.500000 0.999998 0.500006 Mo\n0.730010 0.777024 0.730032 S\n0.269970 0.223007 0.737065 S\n0.251879 0.744350 0.251883 S\n0.737064 0.222982 0.269962 S\n0.748105 0.255650 0.748098 S\n0.262935 0.777005 0.730043 S\n0.269989 0.222961 0.269988 S\n0.730051 0.777003 0.262934 S\n",
"nsites": 14,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "La-Mg-Mo-S",
"density": 3.7217380488377434,
"density_atomic": 0.038369386174528945,
"volume": 364.8742238491616,
"volume_molar": 15.695170969395715,
"formula_full": "La3 Mg2 Mo1 S8",
"formula_reduced": "La3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.98181433,
"energy_per_atom": -6.212986737857143,
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"band_gap": 0.4981999999999997,
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"updated_at": "2021-11-28T01:38:15.082000Z",
"spacegroup": 166
},
{
"id": "mp-1185690",
"created_at": "2022-09-04T14:47:28.432847Z",
"structure_string": "Mg16 Al12 Pd1\n1.0\n7.522980 -4.343393 3.071243\n-0.059035 8.516370 2.974840\n-7.404910 -4.207058 2.974840\nMg Al Pd\n16 12 1\ndirect\n0.991552 0.999999 0.000000 Mg\n0.317968 0.595792 0.999999 Mg\n0.002141 0.350210 0.999999 Mg\n0.579929 0.276719 0.000001 Mg\n0.682603 0.677348 0.277400 Mg\n0.579929 0.000000 0.276719 Mg\n0.005255 0.600053 0.322652 Mg\n0.002142 0.000000 0.350210 Mg\n0.405202 0.722600 0.399948 Mg\n0.722178 0.404209 0.404208 Mg\n0.317969 0.999999 0.595791 Mg\n0.005255 0.322651 0.600052 Mg\n0.651931 0.649787 0.649788 Mg\n0.682603 0.277400 0.677348 Mg\n0.303210 0.723282 0.723282 Mg\n0.405202 0.399948 0.722600 Mg\n0.813694 0.617255 0.999999 Al\n0.647973 0.811382 0.000000 Al\n0.367256 0.363428 0.182679 Al\n0.184575 0.817320 0.180748 Al\n0.836590 0.188620 0.188619 Al\n0.367256 0.182679 0.363428 Al\n0.196439 0.382746 0.382746 Al\n0.813695 0.000000 0.617255 Al\n0.003827 0.819251 0.636573 Al\n0.647973 0.000000 0.811381 Al\n0.003827 0.636572 0.819252 Al\n0.184575 0.180748 0.817320 Al\n0.277250 0.000000 0.999999 Pd\n",
"nsites": 29,
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"elements": [
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"Al",
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],
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"density": 2.3690961974941325,
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"volume": 574.1057658160623,
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"formula_full": "Mg16 Al12 Pd1",
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"formula_anonymous": "AB12C16",
"energy": -77.5982872,
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"updated_at": "2021-11-28T01:38:10.716000Z",
"spacegroup": 160
},
{
"id": "mp-1214136",
"created_at": "2022-09-04T14:47:28.445637Z",
"structure_string": "C4 Br4 F8\n1.0\n6.490822 0.000000 0.000000\n0.000000 6.168213 0.000000\n0.000000 3.346222 8.181567\nC Br F\n4 4 8\ndirect\n0.403245 0.972374 0.957952 C\n0.596755 0.027626 0.042048 C\n0.903245 0.027626 0.542048 C\n0.096755 0.972374 0.457952 C\n0.221593 0.676469 0.595329 Br\n0.778407 0.323531 0.404671 Br\n0.721593 0.323531 0.904671 Br\n0.278407 0.676469 0.095329 Br\n0.460677 0.961002 0.812774 F\n0.539323 0.038998 0.187226 F\n0.960677 0.038998 0.687226 F\n0.039323 0.961002 0.312774 F\n0.763620 0.852744 0.573045 F\n0.236380 0.147256 0.426955 F\n0.263620 0.147256 0.926955 F\n0.736380 0.852744 0.073045 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.634275267744997,
"density_atomic": 0.048845485386286955,
"volume": 327.563537826812,
"volume_molar": 12.32896082897904,
"formula_full": "C4 Br4 F8",
"formula_reduced": "CBrF2",
"formula_anonymous": "ABC2",
"energy": -80.52393784,
"energy_per_atom": -5.032746115,
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"energy_uncorrected": -74.69193784,
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"updated_at": "2021-11-28T01:38:09.591000Z",
"spacegroup": 14
},
{
"id": "mp-1272971",
"created_at": "2022-09-04T14:47:28.450396Z",
"structure_string": "Sr8 Zr4 V4 O24\n1.0\n-0.014133 5.689206 -0.014935\n2.861789 -2.862314 4.080968\n17.092588 -0.020411 -8.123382\nSr Zr V O\n8 4 4 24\ndirect\n0.314822 0.621685 0.063339 Sr\n0.554331 0.130715 0.310694 Sr\n0.811815 0.627041 0.562382 Sr\n0.075628 0.116461 0.811921 Sr\n0.933443 0.882198 0.187033 Sr\n0.176267 0.383344 0.437720 Sr\n0.437264 0.868784 0.687973 Sr\n0.697734 0.370246 0.938690 Sr\n0.623502 0.251474 0.124880 Zr\n0.866063 0.756175 0.375769 Zr\n0.125567 0.248570 0.624766 Zr\n0.385284 0.743990 0.874573 Zr\n0.496003 0.003833 0.499897 V\n0.753480 0.493475 0.749995 V\n0.006568 0.999371 0.999557 V\n0.244329 0.503472 0.250489 V\n0.778824 0.611430 0.050003 O\n0.016000 0.116454 0.301105 O\n0.307425 0.617176 0.552182 O\n0.563777 0.107418 0.799987 O\n0.468237 0.889178 0.199437 O\n0.682300 0.389787 0.449178 O\n0.944548 0.880947 0.697755 O\n0.237835 0.387372 0.950298 O\n0.961259 0.443972 0.186912 O\n0.168487 0.927561 0.443478 O\n0.436270 0.416852 0.693458 O\n0.739668 0.942043 0.934831 O\n0.279845 0.054350 0.065119 O\n0.519758 0.562003 0.312552 O\n0.817027 0.082959 0.555469 O\n0.076257 0.568906 0.808637 O\n0.832837 0.119746 0.066150 O\n0.071299 0.623966 0.318408 O\n0.347962 0.105870 0.572593 O\n0.614855 0.602034 0.821518 O\n0.408318 0.379763 0.182503 O\n0.629677 0.894141 0.427632 O\n0.906303 0.392795 0.678095 O\n0.189130 0.882448 0.933026 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"V",
"O"
],
"chemical_system": "O-Sr-V-Zr",
"density": 5.200074546352955,
"density_atomic": 0.07575093605388034,
"volume": 528.0462801350559,
"volume_molar": 7.949922566919246,
"formula_full": "Sr8 Zr4 V4 O24",
"formula_reduced": "Sr2ZrVO6",
"formula_anonymous": "ABC2D6",
"energy": -334.06126057,
"energy_per_atom": -8.35153151425,
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"updated_at": "2021-11-28T01:38:14.860000Z",
"spacegroup": 2
},
{
"id": "mp-770550",
"created_at": "2022-09-04T14:47:28.470932Z",
"structure_string": "Li8 Al4 Co4 O16\n1.0\n5.185023 0.000000 0.000000\n0.000000 6.199743 0.000000\n0.000000 0.000000 11.039894\nLi Al Co O\n8 4 4 16\ndirect\n0.194989 0.989822 0.169099 Li\n0.305011 0.989822 0.669099 Li\n0.194989 0.510178 0.169099 Li\n0.305011 0.510178 0.669099 Li\n0.694989 0.489822 0.330901 Li\n0.805011 0.489822 0.830901 Li\n0.805011 0.010178 0.830901 Li\n0.694989 0.010178 0.330901 Li\n0.182152 0.250000 0.421028 Al\n0.317848 0.250000 0.921028 Al\n0.682152 0.750000 0.078972 Al\n0.817848 0.750000 0.578972 Al\n0.820802 0.250000 0.081360 Co\n0.679198 0.250000 0.581360 Co\n0.320802 0.750000 0.418640 Co\n0.179198 0.750000 0.918640 Co\n0.283925 0.014571 0.341112 O\n0.216075 0.014571 0.841112 O\n0.839090 0.250000 0.428206 O\n0.186398 0.250000 0.068763 O\n0.313602 0.250000 0.568763 O\n0.660910 0.250000 0.928206 O\n0.283925 0.485429 0.341112 O\n0.216075 0.485429 0.841112 O\n0.716075 0.514571 0.658888 O\n0.783925 0.514571 0.158888 O\n0.686398 0.750000 0.431237 O\n0.339090 0.750000 0.071794 O\n0.813602 0.750000 0.931237 O\n0.160910 0.750000 0.571794 O\n0.783925 0.985429 0.158888 O\n0.716075 0.985429 0.658888 O\n",
"nsites": 32,
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"elements": [
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"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.065622568510343,
"density_atomic": 0.09016971576595234,
"volume": 354.88633548607737,
"volume_molar": 6.678673331555441,
"formula_full": "Li8 Al4 Co4 O16",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -212.44671563,
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"spacegroup": 62
},
{
"id": "mp-1036995",
"created_at": "2022-09-04T14:47:28.502915Z",
"structure_string": "Mg30 Co1 B1 O32\n1.0\n8.537800 0.000000 0.000000\n0.000000 8.537800 0.000000\n0.000000 0.000000 8.463358\nMg Co B O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252167 0.000000 0.254870 Mg\n0.252167 0.000000 0.745130 Mg\n0.747833 0.000000 0.254870 Mg\n0.747833 0.000000 0.745130 Mg\n0.249642 0.500000 0.250469 Mg\n0.249642 0.500000 0.749531 Mg\n0.750358 0.500000 0.250469 Mg\n0.750358 0.500000 0.749531 Mg\n0.000000 0.252167 0.254870 Mg\n0.000000 0.252167 0.745130 Mg\n0.500000 0.249642 0.250469 Mg\n0.500000 0.249642 0.749531 Mg\n0.000000 0.747833 0.254870 Mg\n0.000000 0.747833 0.745130 Mg\n0.500000 0.750358 0.250469 Mg\n0.500000 0.750358 0.749531 Mg\n0.247991 0.247991 0.000000 Mg\n0.248357 0.248357 0.500000 Mg\n0.752009 0.247991 0.000000 Mg\n0.751643 0.248357 0.500000 Mg\n0.247991 0.752009 0.000000 Mg\n0.248357 0.751643 0.500000 Mg\n0.752009 0.752009 0.000000 Mg\n0.751643 0.751643 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 B\n0.000000 0.247244 0.000000 O\n0.000000 0.263571 0.500000 O\n0.500000 0.249495 0.000000 O\n0.500000 0.251934 0.500000 O\n0.000000 0.752756 0.000000 O\n0.000000 0.736429 0.500000 O\n0.500000 0.750505 0.000000 O\n0.500000 0.748066 0.500000 O\n0.247360 0.247360 0.249787 O\n0.247360 0.247360 0.750213 O\n0.752640 0.247360 0.249787 O\n0.752640 0.247360 0.750213 O\n0.247360 0.752640 0.249787 O\n0.247360 0.752640 0.750213 O\n0.752640 0.752640 0.249787 O\n0.752640 0.752640 0.750213 O\n0.000000 0.000000 0.339440 O\n0.000000 0.000000 0.660560 O\n0.500000 0.000000 0.246766 O\n0.500000 0.000000 0.753234 O\n0.000000 0.500000 0.246766 O\n0.000000 0.500000 0.753234 O\n0.500000 0.500000 0.248910 O\n0.500000 0.500000 0.751090 O\n0.247244 0.000000 0.000000 O\n0.263571 0.000000 0.500000 O\n0.752756 0.000000 0.000000 O\n0.736429 0.000000 0.500000 O\n0.249495 0.500000 0.000000 O\n0.251934 0.500000 0.500000 O\n0.750505 0.500000 0.000000 O\n0.748066 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"B",
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],
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"density": 3.5283829161799427,
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"volume": 616.9282621352448,
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"formula_full": "Mg30 Co1 B1 O32",
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"energy": -406.28341695,
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"spacegroup": 123
},
{
"id": "mp-1174455",
"created_at": "2022-09-04T14:47:28.380436Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-2.935846 0.000000 0.000000\n-0.137835 -8.120155 0.000000\n0.910730 2.140314 10.388971\nLi Mn Co O\n8 2 4 14\ndirect\n0.281869 0.143872 0.567479 Li\n0.576917 0.298327 0.143624 Li\n0.866198 0.434051 0.720616 Li\n0.718131 0.856128 0.432521 Li\n0.000000 0.000000 0.000000 Li\n0.133802 0.565949 0.279384 Li\n0.423083 0.701673 0.856376 Li\n0.000000 0.500000 0.000000 Li\n0.436510 0.221911 0.859530 Mn\n0.563490 0.778089 0.140470 Mn\n0.714129 0.357585 0.428218 Co\n0.285871 0.642415 0.571782 Co\n0.870436 0.926647 0.715887 Co\n0.129564 0.073353 0.284113 Co\n0.888990 0.170127 0.728553 O\n0.118093 0.311438 0.292396 O\n0.420183 0.444962 0.852174 O\n0.262857 0.884305 0.577559 O\n0.537941 0.029032 0.151763 O\n0.686058 0.598487 0.437416 O\n0.025662 0.755878 0.018501 O\n0.737143 0.115695 0.422441 O\n0.974338 0.244122 0.981499 O\n0.313942 0.401513 0.562584 O\n0.111010 0.829873 0.271447 O\n0.462059 0.970968 0.848237 O\n0.579817 0.555038 0.147826 O\n0.881907 0.688562 0.707604 O\n",
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"elements": [
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],
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"density": 4.191295215409709,
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"volume": 247.66812947520188,
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 2
},
{
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],
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{
"id": "mp-731683",
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"structure_string": "Zn8 S4 O24\n1.0\n4.638420 0.000000 0.000000\n0.000000 6.767488 0.000000\n0.000000 0.000000 14.991669\nZn S O\n8 4 24\ndirect\n0.736005 0.054905 0.494706 Zn\n0.763995 0.945095 0.994706 Zn\n0.236005 0.445095 0.505294 Zn\n0.263995 0.554905 0.005294 Zn\n0.642478 0.358616 0.346047 Zn\n0.857522 0.641384 0.846047 Zn\n0.142478 0.141384 0.653953 Zn\n0.357522 0.858616 0.153953 Zn\n0.269684 0.801509 0.371006 S\n0.230316 0.198491 0.871006 S\n0.769684 0.698491 0.628994 S\n0.730316 0.301509 0.128994 S\n0.007208 0.820533 0.423920 O\n0.492793 0.179467 0.923920 O\n0.507208 0.679467 0.576080 O\n0.992792 0.320533 0.076080 O\n0.405384 0.603176 0.396161 O\n0.094616 0.396824 0.896161 O\n0.905384 0.896824 0.603839 O\n0.594616 0.103176 0.103839 O\n0.484112 0.959807 0.390154 O\n0.015888 0.040193 0.890154 O\n0.984112 0.540193 0.609846 O\n0.515888 0.459807 0.109846 O\n0.912800 0.298243 0.440721 O\n0.587200 0.701757 0.940721 O\n0.412800 0.201757 0.559279 O\n0.087200 0.798243 0.059279 O\n0.206240 0.799684 0.274133 O\n0.293760 0.200316 0.774133 O\n0.706240 0.700316 0.725867 O\n0.793760 0.299684 0.225867 O\n0.255262 0.235163 0.338309 O\n0.244738 0.764837 0.838309 O\n0.755262 0.264837 0.661691 O\n0.744738 0.735163 0.161691 O\n",
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"density": 3.653919981129923,
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{
"id": "mp-975341",
"created_at": "2022-09-04T14:47:28.397850Z",
"structure_string": "La6 Mg2\n1.0\n3.666200 -6.350044 0.000000\n3.666200 6.350044 0.000000\n0.000000 0.000000 5.749830\nLa Mg\n6 2\ndirect\n0.175380 0.350761 0.250000 La\n0.175380 0.824620 0.250000 La\n0.649239 0.824620 0.250000 La\n0.350761 0.175380 0.750000 La\n0.824620 0.175380 0.750000 La\n0.824620 0.649239 0.750000 La\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
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"elements": [
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],
"chemical_system": "La-Mg",
"density": 5.470926481387438,
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"formula_full": "La6 Mg2",
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"energy_above_hull": null,
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{
"id": "mp-1831398",
"created_at": "2022-09-04T14:47:28.432325Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n2.970507 -0.009824 0.610937\n1.489740 8.231658 0.199210\n-0.189894 -0.218570 8.445632\nMg Mn O\n4 4 8\ndirect\n0.344990 0.083588 0.254113 Mg\n0.657042 0.895267 0.777010 Mg\n0.066662 0.728016 0.121712 Mg\n0.924374 0.250696 0.909589 Mg\n0.599589 0.209870 0.600301 Mn\n0.160969 0.407146 0.249720 Mn\n0.823598 0.571766 0.781829 Mn\n0.386180 0.769113 0.431084 Mn\n0.826462 0.726377 0.590647 O\n0.406188 0.381165 0.816699 O\n0.583915 0.597560 0.214663 O\n0.159623 0.252477 0.440635 O\n0.090199 0.064442 0.749514 O\n0.825906 0.227842 0.140399 O\n0.911559 0.914377 0.281486 O\n0.168113 0.750640 0.890782 O\n",
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"chemical_system": "Mg-Mn-O",
"density": 3.5604895360948285,
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"formula_full": "Mg4 Mn4 O8",
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}
]
}