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{
"id": "mp-667373",
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"structure_string": "Si56 O112\n1.0\n8.550157 0.000000 0.000000\n0.000000 12.567605 0.000000\n0.000000 0.000000 29.319167\nSi O\n56 112\ndirect\n0.188960 0.722724 0.298813 Si\n0.311587 0.035987 0.700500 Si\n0.311040 0.722724 0.201187 Si\n0.188413 0.964013 0.200500 Si\n0.814469 0.961315 0.607666 Si\n0.682221 0.793340 0.538007 Si\n0.311587 0.964013 0.299500 Si\n0.814005 0.439984 0.453319 Si\n0.185531 0.038685 0.392334 Si\n0.184374 0.383107 0.888954 Si\n0.685531 0.038685 0.107666 Si\n0.185995 0.439984 0.453319 Si\n0.314469 0.038685 0.107666 Si\n0.811587 0.964013 0.200500 Si\n0.688960 0.722724 0.201187 Si\n0.682148 0.185622 0.940924 Si\n0.811040 0.277276 0.701187 Si\n0.685531 0.961315 0.892334 Si\n0.682148 0.814378 0.059076 Si\n0.815626 0.616893 0.111046 Si\n0.817852 0.814378 0.440924 Si\n0.315626 0.616893 0.388954 Si\n0.182148 0.814378 0.440924 Si\n0.817852 0.185622 0.559076 Si\n0.817779 0.206660 0.038007 Si\n0.314005 0.439984 0.046681 Si\n0.685995 0.439984 0.046681 Si\n0.182148 0.185622 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"elements": [
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"density": 1.7734538495981673,
"density_atomic": 0.05332502193086118,
"volume": 3150.490968720486,
"volume_molar": 11.293273855204479,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
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"energy": -1405.02265557,
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"band_gap": 5.5745,
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"total_magnetization": 5.37e-05,
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"updated_at": "2021-11-28T01:35:53.293000Z",
"spacegroup": 53
},
{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 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C\n0.528770 0.623078 0.926344 C\n0.619933 0.168638 0.794178 C\n0.619933 0.331362 0.294178 C\n0.380067 0.831362 0.205822 C\n0.380067 0.668638 0.705822 C\n0.519208 0.228418 0.880581 C\n0.519208 0.271582 0.380581 C\n0.480792 0.771582 0.119419 C\n0.480792 0.728418 0.619419 C\n0.383294 0.383637 0.559330 C\n0.383294 0.116363 0.059330 C\n0.616706 0.616363 0.440670 C\n0.616706 0.883637 0.940670 C\n0.561879 0.396484 0.682674 C\n0.561879 0.103516 0.182674 C\n0.438121 0.603516 0.317326 C\n0.438121 0.896484 0.817326 C\n0.858242 0.425696 0.581655 C\n0.858242 0.074304 0.081655 C\n0.141758 0.574304 0.418345 C\n0.141758 0.925696 0.918345 C\n0.048135 0.514374 0.627522 C\n0.048135 0.985626 0.127522 C\n0.951865 0.485626 0.372478 C\n0.951865 0.014374 0.872478 C\n0.938541 0.354893 0.793950 C\n0.938541 0.145107 0.293950 C\n0.061459 0.645107 0.206050 C\n0.061459 0.854893 0.706050 C\n0.127698 0.283981 0.878977 C\n0.127698 0.216019 0.378977 C\n0.872302 0.716019 0.121023 C\n0.872302 0.783981 0.621023 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Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
"nsites": 236,
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"elements": [
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"C",
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"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
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"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:36:28.395000Z",
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},
{
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"created_at": "2022-09-04T14:46:26.717684Z",
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{
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"updated_at": "2021-11-28T01:34:44.846000Z",
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},
{
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"volume_molar": 6.818528767940432,
"formula_full": "Si20 H168 C56 N8",
"formula_reduced": "Si5H42(C7N)2",
"formula_anonymous": "A2B5C14D42",
"energy": -1328.75858965,
"energy_per_atom": -5.272851546230159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1325.87058965,
"band_gap": 4.0648,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
}
]
}