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{
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
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"spacegroup": 43
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{
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"structure_string": "Sc4 Fe4 O12\n1.0\n5.102012 0.000000 0.000000\n0.000000 5.420550 0.000000\n0.000000 0.000000 7.673745\nSc Fe O\n4 4 12\ndirect\n0.525277 0.429958 0.250000 Sc\n0.974723 0.929958 0.250000 Sc\n0.025277 0.070042 0.750000 Sc\n0.474723 0.570042 0.750000 Sc\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.646215 0.936191 0.750000 O\n0.684830 0.687521 0.075039 O\n0.684830 0.687521 0.424961 O\n0.815170 0.187521 0.075039 O\n0.815170 0.187521 0.424961 O\n0.853785 0.436191 0.750000 O\n0.146215 0.563809 0.250000 O\n0.184830 0.812479 0.575039 O\n0.184830 0.812479 0.924961 O\n0.315170 0.312479 0.575039 O\n0.315170 0.312479 0.924961 O\n0.353785 0.063809 0.250000 O\n",
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{
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"structure_string": "Gd4 H24 C8 Cl4 O28\n1.0\n5.940157 0.000000 0.000000\n0.000000 16.315819 0.000000\n-3.929878 0.000000 8.006869\nGd H C Cl O\n4 24 8 4 28\ndirect\n0.196030 0.896905 0.666307 Gd\n0.196030 0.603095 0.166307 Gd\n0.803970 0.103095 0.333693 Gd\n0.803970 0.396905 0.833693 Gd\n0.167815 0.828527 0.990757 H\n0.167815 0.671473 0.490757 H\n0.832185 0.171473 0.009243 H\n0.832185 0.328527 0.509243 H\n0.909459 0.875689 0.890526 H\n0.909459 0.624311 0.390526 H\n0.090541 0.124311 0.109474 H\n0.090541 0.375689 0.609474 H\n0.744288 0.783888 0.452953 H\n0.744288 0.716112 0.952953 H\n0.255712 0.216112 0.547047 H\n0.255712 0.283888 0.047047 H\n0.747038 0.796726 0.627407 H\n0.747038 0.703274 0.127407 H\n0.252962 0.203274 0.372593 H\n0.252962 0.296726 0.872593 H\n0.179661 0.822918 0.331823 H\n0.179661 0.677082 0.831823 H\n0.820339 0.177082 0.668177 H\n0.820339 0.322918 0.168177 H\n0.967155 0.891741 0.288948 H\n0.967155 0.608259 0.788948 H\n0.032845 0.108259 0.711052 H\n0.032845 0.391741 0.211052 H\n0.400798 0.034644 0.966492 C\n0.400798 0.465356 0.466492 C\n0.599202 0.965356 0.033508 C\n0.599202 0.534644 0.533508 C\n0.607369 0.969468 0.545220 C\n0.607369 0.530532 0.045220 C\n0.392631 0.030532 0.454780 C\n0.392631 0.469468 0.954780 C\n0.415050 0.738896 0.716106 Cl\n0.415050 0.761104 0.216106 Cl\n0.584950 0.261104 0.283894 Cl\n0.584950 0.238896 0.783894 Cl\n0.230636 0.026268 0.817579 O\n0.230636 0.473732 0.317579 O\n0.769364 0.973732 0.182421 O\n0.769364 0.526268 0.682421 O\n0.422166 0.093548 0.063423 O\n0.422166 0.406452 0.563423 O\n0.577834 0.906452 0.936577 O\n0.577834 0.593548 0.436577 O\n0.578007 0.917595 0.639565 O\n0.578007 0.582405 0.139565 O\n0.421993 0.082405 0.360435 O\n0.421993 0.417595 0.860435 O\n0.799306 0.976509 0.517719 O\n0.799306 0.523491 0.017719 O\n0.200694 0.023491 0.482281 O\n0.200694 0.476509 0.982281 O\n0.073395 0.864333 0.893470 O\n0.073395 0.635667 0.393470 O\n0.926605 0.135667 0.106530 O\n0.926605 0.364333 0.606530 O\n0.856777 0.794711 0.571682 O\n0.856777 0.705289 0.071682 O\n0.143223 0.205289 0.428318 O\n0.143223 0.294711 0.928318 O\n0.085806 0.855325 0.378551 O\n0.085806 0.644675 0.878551 O\n0.914194 0.144675 0.621449 O\n0.914194 0.355325 0.121449 O\n",
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{
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{
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0.461522 O\n0.123330 0.418133 0.461522 O\n0.376670 0.918133 0.538478 O\n0.086517 0.762030 0.636293 O\n0.413483 0.262030 0.363706 O\n0.913483 0.237970 0.363706 O\n0.586517 0.737970 0.636293 O\n0.934112 0.216197 0.660928 O\n0.565888 0.716197 0.339072 O\n0.065888 0.783803 0.339072 O\n0.434112 0.283803 0.660928 O\n0.072640 0.221068 0.515605 O\n0.427360 0.721068 0.484395 O\n0.927360 0.778932 0.484395 O\n0.572640 0.278932 0.515605 O\n0.931994 0.366565 0.535056 O\n0.568006 0.866565 0.464944 O\n0.068006 0.633435 0.464944 O\n0.431994 0.133435 0.535056 O\n0.930550 0.906766 0.637670 O\n0.569450 0.406766 0.362330 O\n0.069450 0.093234 0.362330 O\n0.430550 0.593234 0.637670 O\n0.090355 0.062584 0.667400 O\n0.409645 0.562584 0.332600 O\n0.909645 0.937416 0.332600 O\n0.590355 0.437416 0.667400 O\n0.951311 0.051632 0.801523 O\n0.548689 0.551632 0.198477 O\n0.048689 0.948368 0.198477 O\n0.451311 0.448368 0.801523 O\n0.089343 0.905102 0.796764 O\n0.410657 0.405102 0.203236 O\n0.910657 0.094898 0.203236 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"nsites": 186,
"nelements": 3,
"elements": [
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"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
"volume_molar": 8.278502234279031,
"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
"energy_per_atom": -8.85885037935484,
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"band_gap": 0.5984999999999996,
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"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
"id": "mp-1182399",
"created_at": "2022-09-04T14:46:00.029371Z",
"structure_string": "Ca4 N8 O40\n1.0\n8.574451 0.000000 0.000000\n0.000000 6.301355 0.000000\n0.000000 4.555755 14.054627\nCa N O\n4 8 40\ndirect\n0.565985 0.709760 0.859736 Ca\n0.934015 0.709760 0.359736 Ca\n0.434015 0.290240 0.140264 Ca\n0.065985 0.290240 0.640264 Ca\n0.748676 0.486328 0.090189 N\n0.751324 0.486328 0.590189 N\n0.251324 0.513672 0.909811 N\n0.248676 0.513672 0.409811 N\n0.627270 0.950070 0.664066 N\n0.872730 0.950070 0.164066 N\n0.372730 0.049930 0.335934 N\n0.127270 0.049930 0.835934 N\n0.704629 0.359260 0.171752 O\n0.795371 0.359260 0.671752 O\n0.295371 0.640740 0.828248 O\n0.204629 0.640740 0.328248 O\n0.637593 0.530433 0.025720 O\n0.862407 0.530433 0.525720 O\n0.362407 0.469567 0.974280 O\n0.137593 0.469567 0.474280 O\n0.880218 0.560243 0.072305 O\n0.619782 0.560243 0.572305 O\n0.119782 0.439757 0.927695 O\n0.380218 0.439757 0.427695 O\n0.731214 0.820485 0.714842 O\n0.768786 0.820485 0.214842 O\n0.268786 0.179515 0.285158 O\n0.231214 0.179515 0.785158 O\n0.644285 0.046944 0.578587 O\n0.855715 0.046944 0.078587 O\n0.355715 0.953056 0.421413 O\n0.144285 0.953056 0.921413 O\n0.502237 0.973076 0.709304 O\n0.997763 0.973076 0.209304 O\n0.497763 0.026924 0.290696 O\n0.002237 0.026924 0.790696 O\n0.886090 0.345173 0.329037 O\n0.613910 0.345173 0.829037 O\n0.113910 0.654827 0.670963 O\n0.386090 0.654827 0.170963 O\n0.973962 0.021347 0.535074 O\n0.526038 0.021347 0.035074 O\n0.026038 0.978653 0.464926 O\n0.473962 0.978653 0.964926 O\n0.768650 0.051157 0.885060 O\n0.731350 0.051157 0.385060 O\n0.231350 0.948843 0.114940 O\n0.268650 0.948843 0.614940 O\n0.761104 0.254515 0.378944 O\n0.738896 0.254515 0.878944 O\n0.238896 0.745485 0.621056 O\n0.261104 0.745485 0.121056 O\n",
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"elements": [
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"chemical_system": "Ca-N-O",
"density": 1.9950187468041236,
"density_atomic": 0.06847684608974818,
"volume": 759.3807683818698,
"volume_molar": 8.794418995447264,
"formula_full": "Ca4 N8 O40",
"formula_reduced": "Ca(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -301.55541173,
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"updated_at": "2021-11-28T01:37:17.854000Z",
"spacegroup": 14
}
]
}