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{
"id": "mp-1199288",
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"nsites": 142,
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"elements": [
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"density": 10.647532940173255,
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"volume": 3984.1211232308824,
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"formula_full": "Sr26 Hg116",
"formula_reduced": "Sr13Hg58",
"formula_anonymous": "A13B58",
"energy": -120.05681049,
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"band_gap": 0.0032,
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"updated_at": "2021-11-28T01:36:28.247000Z",
"spacegroup": 194
},
{
"id": "mp-554817",
"created_at": "2022-09-04T14:45:12.238759Z",
"structure_string": "Ba6 Ca2 Sb4 O18\n1.0\n5.265766 3.052233 0.000000\n-5.265766 3.052233 0.000000\n0.000000 0.541880 15.064918\nBa Ca Sb O\n6 2 4 18\ndirect\n0.009993 0.990007 0.250000 Ba\n0.339424 0.676990 0.910124 Ba\n0.323010 0.660576 0.589876 Ba\n0.676990 0.339424 0.410124 Ba\n0.660576 0.323010 0.089876 Ba\n0.990007 0.009993 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.316553 0.642464 0.154575 Sb\n0.642464 0.316553 0.654575 Sb\n0.357536 0.683447 0.345425 Sb\n0.683447 0.357536 0.845425 Sb\n0.951456 0.479174 0.736422 O\n0.136973 0.780807 0.087714 O\n0.780807 0.136973 0.587714 O\n0.868573 0.694996 0.895056 O\n0.048544 0.520826 0.263578 O\n0.131427 0.305004 0.104944 O\n0.479174 0.951456 0.236422 O\n0.226772 0.390495 0.427801 O\n0.517072 0.482928 0.750000 O\n0.609505 0.773228 0.072199 O\n0.694996 0.868573 0.395056 O\n0.863027 0.219193 0.912286 O\n0.520826 0.048544 0.763578 O\n0.390495 0.226772 0.927801 O\n0.773228 0.609505 0.572199 O\n0.305004 0.131427 0.604944 O\n0.219193 0.863027 0.412286 O\n0.482928 0.517072 0.250000 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Ba-Ca-O-Sb",
"density": 5.757870059679037,
"density_atomic": 0.06195056155141063,
"volume": 484.25711161801235,
"volume_molar": 9.720881633982337,
"formula_full": "Ba6 Ca2 Sb4 O18",
"formula_reduced": "Ba3CaSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -203.97320549000003,
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"spacegroup": 15
},
{
"id": "mp-1205250",
"created_at": "2022-09-04T14:44:11.064377Z",
"structure_string": "Cu4 H20 I4 O28\n1.0\n5.324274 0.000000 0.000000\n0.000000 6.595626 0.000000\n0.000000 0.000000 15.876543\nCu H I O\n4 20 4 28\ndirect\n0.661794 0.856635 0.436450 Cu\n0.838206 0.143365 0.936450 Cu\n0.161794 0.643365 0.563550 Cu\n0.338206 0.356635 0.063550 Cu\n0.426540 0.426964 0.265930 H\n0.073460 0.573036 0.765930 H\n0.926540 0.073036 0.734070 H\n0.573460 0.926964 0.234070 H\n0.866368 0.461552 0.339668 H\n0.633632 0.538448 0.839668 H\n0.366368 0.038448 0.660332 H\n0.133632 0.961552 0.160332 H\n0.968694 0.034038 0.331895 H\n0.531306 0.965962 0.831895 H\n0.468694 0.465962 0.668105 H\n0.031306 0.534038 0.168105 H\n0.528028 0.257531 0.412289 H\n0.971972 0.742469 0.912289 H\n0.028028 0.242469 0.587711 H\n0.471972 0.757531 0.087711 H\n0.470835 0.199971 0.504837 H\n0.029165 0.800029 0.004837 H\n0.970835 0.300029 0.495163 H\n0.529165 0.699971 0.995163 H\n0.214254 0.703926 0.345452 I\n0.285746 0.296074 0.845452 I\n0.714254 0.796074 0.654548 I\n0.785746 0.203926 0.154548 I\n0.099032 0.719526 0.237171 O\n0.400968 0.280474 0.737171 O\n0.599032 0.780474 0.762829 O\n0.900968 0.219526 0.262829 O\n0.494498 0.874561 0.327594 O\n0.005502 0.125439 0.827594 O\n0.994498 0.625439 0.672406 O\n0.505502 0.374561 0.172406 O\n0.339341 0.702373 0.458664 O\n0.160659 0.297627 0.958664 O\n0.839341 0.797627 0.541336 O\n0.660659 0.202373 0.041336 O\n0.406375 0.457522 0.328617 O\n0.093625 0.542478 0.828617 O\n0.906375 0.042478 0.671383 O\n0.593625 0.957522 0.171383 O\n0.932082 0.543203 0.387574 O\n0.567918 0.456797 0.887574 O\n0.432082 0.956797 0.612426 O\n0.067918 0.043203 0.112426 O\n0.003580 0.942337 0.381921 O\n0.496420 0.057663 0.881921 O\n0.503580 0.557663 0.618079 O\n0.996420 0.442337 0.118079 O\n0.601287 0.187741 0.461209 O\n0.898713 0.812259 0.961209 O\n0.101287 0.312259 0.538791 O\n0.398713 0.687741 0.038791 O\n",
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"elements": [
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],
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"density": 3.663211811198803,
"density_atomic": 0.10044207231861753,
"volume": 557.5352908127929,
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"formula_full": "Cu4 H20 I4 O28",
"formula_reduced": "CuH5IO7",
"formula_anonymous": "ABC5D7",
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"spacegroup": 19
},
{
"id": "mp-605821",
"created_at": "2022-09-04T14:44:14.062197Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.135325 0.000000 0.000000\n0.000000 12.853391 0.000000\n0.000000 0.000000 13.313190\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.886418 0.410603 Nd\n0.750000 0.387171 0.479974 Nd\n0.250000 0.612829 0.520026 Nd\n0.750000 0.844621 0.802417 Nd\n0.750000 0.386418 0.089397 Nd\n0.250000 0.155379 0.197583 Nd\n0.250000 0.344621 0.697583 Nd\n0.750000 0.112829 0.979974 Nd\n0.750000 0.113582 0.589397 Nd\n0.250000 0.613582 0.910603 Nd\n0.750000 0.655379 0.302417 Nd\n0.250000 0.887171 0.020026 Nd\n0.750000 0.641141 0.064618 Se\n0.250000 0.141141 0.435382 Se\n0.750000 0.858859 0.564618 Se\n0.250000 0.358859 0.935382 Se\n0.250000 0.435055 0.256963 Br\n0.750000 0.935055 0.243037 Br\n0.750000 0.564945 0.743037 Br\n0.250000 0.064945 0.756963 Br\n0.750000 0.934240 0.946131 N\n0.250000 0.434240 0.553869 N\n0.750000 0.225254 0.141706 N\n0.250000 0.774746 0.858294 N\n0.250000 0.065760 0.053869 N\n0.750000 0.274746 0.641706 N\n0.250000 0.725254 0.358294 N\n0.750000 0.565760 0.446131 N\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.039568404187616646,
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"formula_full": "Nd12 Se4 Br4 N8",
"formula_reduced": "Nd3SeBrN2",
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"spacegroup": 62
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{
"id": "mp-1517990",
"created_at": "2022-09-04T14:44:13.055056Z",
"structure_string": "Ba4 Sr4 La4 Sb4 O24\n1.0\n8.642086 0.000000 0.000000\n0.000000 8.646089 0.000000\n0.000000 0.000000 8.656767\nBa Sr La Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.749242 0.747964 0.749520 La\n0.250758 0.252036 0.749520 La\n0.250758 0.747964 0.250480 La\n0.749242 0.252036 0.250480 La\n0.249653 0.253236 0.250547 Sb\n0.750347 0.746764 0.250547 Sb\n0.750347 0.253236 0.749453 Sb\n0.249653 0.746764 0.749453 Sb\n0.018846 0.224990 0.277290 O\n0.981154 0.775010 0.277290 O\n0.981154 0.224990 0.722710 O\n0.018846 0.775010 0.722710 O\n0.273573 0.021819 0.221202 O\n0.273573 0.978181 0.778798 O\n0.726427 0.978181 0.221202 O\n0.726427 0.021819 0.778798 O\n0.215167 0.286069 0.020237 O\n0.784833 0.286069 0.979763 O\n0.215167 0.713931 0.979763 O\n0.784833 0.713931 0.020237 O\n0.478547 0.289977 0.214405 O\n0.521453 0.710023 0.214405 O\n0.521453 0.289977 0.785595 O\n0.478547 0.710023 0.785595 O\n0.216448 0.481409 0.291843 O\n0.216448 0.518591 0.708157 O\n0.783552 0.518591 0.291843 O\n0.783552 0.481409 0.708157 O\n0.290371 0.218587 0.479296 O\n0.709629 0.218587 0.520704 O\n0.290371 0.781413 0.520704 O\n0.709629 0.781413 0.479296 O\n",
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"elements": [
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"formula_full": "Ba4 Sr4 La4 Sb4 O24",
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{
"id": "mp-1213821",
"created_at": "2022-09-04T14:44:14.520312Z",
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