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{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
"structure_string": "Co8 Cu8 H144 N48 Cl40\n1.0\n13.658963 0.000000 7.886005\n4.552987 12.877793 7.886005\n0.000000 0.000000 15.772011\nH N Cl Co Cu\n144 48 40 8 8\ndirect\n0.942641 0.054645 0.155331 H\n0.445355 0.344669 0.152617 H\n0.152617 0.557359 0.445355 H\n0.445355 0.152617 0.557359 H\n0.344669 0.557359 0.152617 H\n0.344669 0.152617 0.445355 H\n0.152617 0.344669 0.557359 H\n0.155331 0.942641 0.054645 H\n0.054645 0.155331 0.942641 H\n0.347383 0.942641 0.155331 H\n0.054645 0.347383 0.155331 H\n0.347383 0.054645 0.942641 H\n0.155331 0.054645 0.347383 H\n0.942641 0.155331 0.347383 H\n0.942641 0.347383 0.054645 H\n0.152617 0.445355 0.344669 H\n0.557359 0.152617 0.344669 H\n0.557359 0.445355 0.152617 H\n0.445355 0.557359 0.344669 H\n0.344669 0.445355 0.557359 H\n0.557359 0.344669 0.445355 H\n0.155331 0.347383 0.942641 H\n0.347383 0.155331 0.054645 H\n0.054645 0.942641 0.347383 H\n0.057359 0.945355 0.844669 H\n0.554645 0.655331 0.847383 H\n0.847383 0.442641 0.554645 H\n0.554645 0.847383 0.442641 H\n0.655331 0.442641 0.847383 H\n0.655331 0.847383 0.554645 H\n0.847383 0.655331 0.442641 H\n0.844669 0.057359 0.945355 H\n0.945355 0.844669 0.057359 H\n0.652617 0.057359 0.844669 H\n0.945355 0.652617 0.844669 H\n0.652617 0.945355 0.057359 H\n0.844669 0.945355 0.652617 H\n0.057359 0.844669 0.652617 H\n0.057359 0.652617 0.945355 H\n0.847383 0.554645 0.655331 H\n0.442641 0.847383 0.655331 H\n0.442641 0.554645 0.847383 H\n0.554645 0.442641 0.655331 H\n0.655331 0.554645 0.442641 H\n0.442641 0.655331 0.554645 H\n0.844669 0.652617 0.057359 H\n0.652617 0.844669 0.945355 H\n0.945355 0.057359 0.652617 H\n0.001759 0.926842 0.183685 H\n0.573158 0.316315 0.112286 H\n0.112286 0.498241 0.573158 H\n0.573158 0.112286 0.498241 H\n0.316315 0.498241 0.112286 H\n0.316315 0.112286 0.573158 H\n0.112286 0.316315 0.498241 H\n0.183685 0.001759 0.926842 H\n0.926842 0.183685 0.001759 H\n0.387714 0.001759 0.183685 H\n0.926842 0.387714 0.183685 H\n0.387714 0.926842 0.001759 H\n0.183685 0.926842 0.387714 H\n0.001759 0.183685 0.387714 H\n0.001759 0.387714 0.926842 H\n0.112286 0.573158 0.316315 H\n0.498241 0.112286 0.316315 H\n0.498241 0.573158 0.112286 H\n0.573158 0.498241 0.316315 H\n0.316315 0.573158 0.498241 H\n0.498241 0.316315 0.573158 H\n0.183685 0.387714 0.001759 H\n0.387714 0.183685 0.926842 H\n0.926842 0.001759 0.387714 H\n0.998241 0.073158 0.816315 H\n0.426842 0.683685 0.887714 H\n0.887714 0.501759 0.426842 H\n0.426842 0.887714 0.501759 H\n0.683685 0.501759 0.887714 H\n0.683685 0.887714 0.426842 H\n0.887714 0.683685 0.501759 H\n0.816315 0.998241 0.073158 H\n0.073158 0.816315 0.998241 H\n0.612286 0.998241 0.816315 H\n0.073158 0.612286 0.816315 H\n0.612286 0.073158 0.998241 H\n0.816315 0.073158 0.612286 H\n0.998241 0.816315 0.612286 H\n0.998241 0.612286 0.073158 H\n0.887714 0.426842 0.683685 H\n0.501759 0.887714 0.683685 H\n0.501759 0.426842 0.887714 H\n0.426842 0.501759 0.683685 H\n0.683685 0.426842 0.501759 H\n0.501759 0.683685 0.426842 H\n0.816315 0.612286 0.998241 H\n0.612286 0.816315 0.073158 H\n0.073158 0.998241 0.612286 H\n0.880667 0.977601 0.186833 H\n0.522399 0.313167 0.045101 H\n0.045101 0.619333 0.522399 H\n0.522399 0.045101 0.619333 H\n0.313167 0.619333 0.045101 H\n0.313167 0.045101 0.522399 H\n0.045101 0.313167 0.619333 H\n0.186833 0.880667 0.977601 H\n0.977601 0.186833 0.880667 H\n0.454899 0.880667 0.186833 H\n0.977601 0.454899 0.186833 H\n0.454899 0.977601 0.880667 H\n0.186833 0.977601 0.454899 H\n0.880667 0.186833 0.454899 H\n0.880667 0.454899 0.977601 H\n0.045101 0.522399 0.313167 H\n0.619333 0.045101 0.313167 H\n0.619333 0.522399 0.045101 H\n0.522399 0.619333 0.313167 H\n0.313167 0.522399 0.619333 H\n0.619333 0.313167 0.522399 H\n0.186833 0.454899 0.880667 H\n0.454899 0.186833 0.977601 H\n0.977601 0.880667 0.454899 H\n0.119333 0.022399 0.813167 H\n0.477601 0.686833 0.954899 H\n0.954899 0.380667 0.477601 H\n0.477601 0.954899 0.380667 H\n0.686833 0.380667 0.954899 H\n0.686833 0.954899 0.477601 H\n0.954899 0.686833 0.380667 H\n0.813167 0.119333 0.022399 H\n0.022399 0.813167 0.119333 H\n0.545101 0.119333 0.813167 H\n0.022399 0.545101 0.813167 H\n0.545101 0.022399 0.119333 H\n0.813167 0.022399 0.545101 H\n0.119333 0.813167 0.545101 H\n0.119333 0.545101 0.022399 H\n0.954899 0.477601 0.686833 H\n0.380667 0.954899 0.686833 H\n0.380667 0.477601 0.954899 H\n0.477601 0.380667 0.686833 H\n0.686833 0.477601 0.380667 H\n0.380667 0.686833 0.477601 H\n0.813167 0.545101 0.119333 H\n0.545101 0.813167 0.022399 H\n0.022399 0.119333 0.545101 H\n0.951101 0.990024 0.146330 N\n0.509976 0.353670 0.087455 N\n0.087455 0.548899 0.509976 N\n0.509976 0.087455 0.548899 N\n0.353670 0.548899 0.087455 N\n0.353670 0.087455 0.509976 N\n0.087455 0.353670 0.548899 N\n0.146330 0.951101 0.990024 N\n0.990024 0.146330 0.951101 N\n0.412545 0.951101 0.146330 N\n0.990024 0.412545 0.146330 N\n0.412545 0.990024 0.951101 N\n0.146330 0.990024 0.412545 N\n0.951101 0.146330 0.412545 N\n0.951101 0.412545 0.990024 N\n0.087455 0.509976 0.353670 N\n0.548899 0.087455 0.353670 N\n0.548899 0.509976 0.087455 N\n0.509976 0.548899 0.353670 N\n0.353670 0.509976 0.548899 N\n0.548899 0.353670 0.509976 N\n0.146330 0.412545 0.951101 N\n0.412545 0.146330 0.990024 N\n0.990024 0.951101 0.412545 N\n0.048899 0.009975 0.853670 N\n0.490024 0.646330 0.912545 N\n0.912545 0.451101 0.490024 N\n0.490024 0.912545 0.451101 N\n0.646330 0.451101 0.912545 N\n0.646330 0.912545 0.490024 N\n0.912545 0.646330 0.451101 N\n0.853670 0.048899 0.009975 N\n0.009975 0.853670 0.048899 N\n0.587455 0.048899 0.853670 N\n0.009975 0.587455 0.853670 N\n0.587455 0.009975 0.048899 N\n0.853670 0.009975 0.587455 N\n0.048899 0.853670 0.587455 N\n0.048899 0.587455 0.009975 N\n0.912545 0.490024 0.646330 N\n0.451101 0.912545 0.646330 N\n0.451101 0.490024 0.912545 N\n0.490024 0.451101 0.646330 N\n0.646330 0.490024 0.451101 N\n0.451101 0.646330 0.490024 N\n0.853670 0.587455 0.048899 N\n0.587455 0.853670 0.009975 N\n0.009975 0.048899 0.587455 N\n0.190464 0.190464 0.190464 Cl\n0.309536 0.309536 0.571393 Cl\n0.571393 0.309536 0.309536 Cl\n0.309536 0.571393 0.309536 Cl\n0.928607 0.190464 0.190464 Cl\n0.190464 0.928607 0.190464 Cl\n0.190464 0.190464 0.928607 Cl\n0.309536 0.309536 0.309536 Cl\n0.809536 0.809536 0.809536 Cl\n0.690464 0.690464 0.428607 Cl\n0.428607 0.690464 0.690464 Cl\n0.690464 0.428607 0.690464 Cl\n0.071393 0.809536 0.809536 Cl\n0.809536 0.071393 0.809536 Cl\n0.809536 0.809536 0.071393 Cl\n0.690464 0.690464 0.690464 Cl\n0.750000 0.095420 0.404580 Cl\n0.404580 0.095420 0.250000 Cl\n0.250000 0.750000 0.404580 Cl\n0.404580 0.250000 0.750000 Cl\n0.095420 0.750000 0.250000 Cl\n0.095420 0.250000 0.404580 Cl\n0.250000 0.095420 0.750000 Cl\n0.404580 0.750000 0.095420 Cl\n0.095420 0.404580 0.750000 Cl\n0.750000 0.404580 0.250000 Cl\n0.750000 0.250000 0.095420 Cl\n0.250000 0.404580 0.095420 Cl\n0.250000 0.904580 0.595420 Cl\n0.595420 0.904580 0.750000 Cl\n0.750000 0.250000 0.595420 Cl\n0.595420 0.750000 0.250000 Cl\n0.904580 0.250000 0.750000 Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cu"
],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
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"total_magnetization": 8.0000006,
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"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
},
{
"id": "mp-603910",
"created_at": "2022-09-04T14:42:25.210060Z",
"structure_string": "Zn4 H56 C8 N32 Cl16\n1.0\n24.875360 0.000000 0.000000\n0.000000 7.795243 0.000000\n0.000000 1.572996 7.866750\nZn H C N Cl\n4 56 8 32 16\ndirect\n0.632203 0.129551 0.105193 Zn\n0.367797 0.870449 0.894807 Zn\n0.867797 0.129551 0.605193 Zn\n0.132203 0.870449 0.394807 Zn\n0.364368 0.356329 0.506708 H\n0.519464 0.351206 0.228898 H\n0.047231 0.230626 0.917753 H\n0.635632 0.643671 0.493292 H\n0.163441 0.696918 0.078674 H\n0.663730 0.241055 0.630077 H\n0.768126 0.818014 0.452256 H\n0.747773 0.360763 0.569760 H\n0.420128 0.296954 0.236457 H\n0.336270 0.758945 0.369923 H\n0.545408 0.180309 0.724889 H\n0.864368 0.643671 0.993292 H\n0.252227 0.639237 0.430240 H\n0.568062 0.604901 0.135041 H\n0.420917 0.626193 0.353017 H\n0.452769 0.230626 0.417753 H\n0.068062 0.395099 0.364959 H\n0.336559 0.696918 0.578674 H\n0.731874 0.818014 0.952256 H\n0.752227 0.360763 0.069760 H\n0.079872 0.296954 0.736457 H\n0.799330 0.613530 0.495092 H\n0.135632 0.356329 0.006708 H\n0.019464 0.648794 0.271102 H\n0.299330 0.386470 0.004908 H\n0.453368 0.198526 0.810633 H\n0.247773 0.639237 0.930240 H\n0.163730 0.758945 0.869923 H\n0.931938 0.604901 0.635041 H\n0.231874 0.181986 0.547744 H\n0.079083 0.626193 0.853017 H\n0.046632 0.198526 0.310633 H\n0.480536 0.648794 0.771102 H\n0.952769 0.769374 0.082247 H\n0.431938 0.395099 0.864959 H\n0.325693 0.165681 0.582218 H\n0.674307 0.834319 0.417782 H\n0.045408 0.819691 0.775111 H\n0.200670 0.386470 0.504908 H\n0.836270 0.241055 0.130077 H\n0.268126 0.181986 0.047744 H\n0.579872 0.703046 0.763543 H\n0.836559 0.303082 0.921326 H\n0.920917 0.373807 0.146983 H\n0.953368 0.801474 0.689367 H\n0.579083 0.373807 0.646983 H\n0.954592 0.180309 0.224889 H\n0.825693 0.834319 0.917782 H\n0.663441 0.303082 0.421326 H\n0.700670 0.613530 0.995092 H\n0.454592 0.819691 0.275111 H\n0.547231 0.769374 0.582247 H\n0.546632 0.801474 0.189367 H\n0.920128 0.703046 0.263543 H\n0.980536 0.351206 0.728898 H\n0.174307 0.165681 0.082218 H\n0.494111 0.596753 0.250621 C\n0.505889 0.403247 0.749379 C\n0.005889 0.596753 0.750621 C\n0.283434 0.391177 0.502906 C\n0.994111 0.403247 0.249379 C\n0.783434 0.608823 0.997094 C\n0.216566 0.391177 0.002906 C\n0.716566 0.608823 0.497094 C\n0.488023 0.424083 0.259499 N\n0.461579 0.324325 0.821277 N\n0.441394 0.338786 0.330566 N\n0.835861 0.348699 0.033182 N\n0.543757 0.312258 0.686136 N\n0.786439 0.433900 0.042389 N\n0.671762 0.703301 0.464378 N\n0.988023 0.575917 0.240501 N\n0.558606 0.661214 0.669434 N\n0.664139 0.348699 0.533182 N\n0.713561 0.433900 0.542389 N\n0.735156 0.686047 0.985756 N\n0.764844 0.686047 0.485756 N\n0.328238 0.296699 0.535622 N\n0.058606 0.338786 0.830566 N\n0.011977 0.424083 0.759499 N\n0.286439 0.566100 0.457611 N\n0.456243 0.687742 0.313864 N\n0.828238 0.703301 0.964378 N\n0.043757 0.687742 0.813864 N\n0.213561 0.566100 0.957611 N\n0.538421 0.675675 0.178723 N\n0.511977 0.575917 0.740501 N\n0.956243 0.312258 0.186136 N\n0.038421 0.324325 0.321277 N\n0.335861 0.651301 0.466818 N\n0.961579 0.675675 0.678723 N\n0.941394 0.661214 0.169434 N\n0.164139 0.651301 0.966818 N\n0.235156 0.313953 0.514244 N\n0.171762 0.296699 0.035622 N\n0.264844 0.313953 0.014244 N\n0.062662 0.947412 0.202020 Cl\n0.373984 0.013607 0.114797 Cl\n0.627409 0.431140 0.024989 Cl\n0.786843 0.087912 0.744093 Cl\n0.213157 0.912088 0.255907 Cl\n0.126016 0.013607 0.614797 Cl\n0.873984 0.986393 0.385203 Cl\n0.626016 0.986393 0.885203 Cl\n0.286843 0.912088 0.755907 Cl\n0.372591 0.568860 0.975011 Cl\n0.437338 0.947412 0.702020 Cl\n0.562662 0.052588 0.297980 Cl\n0.127409 0.568860 0.475011 Cl\n0.872591 0.431140 0.524989 Cl\n0.713157 0.087912 0.244093 Cl\n0.937338 0.052588 0.797980 Cl\n",
"nsites": 116,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.5562449528944158,
"density_atomic": 0.07604376443707671,
"volume": 1525.4373696345021,
"volume_molar": 7.919309103882001,
"formula_full": "Zn4 H56 C8 N32 Cl16",
"formula_reduced": "ZnH14C2(N2Cl)4",
"formula_anonymous": "AB2C4D8E14",
"energy": -632.73462358,
"energy_per_atom": -5.454608823965517,
"energy_above_hull": null,
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"energy_uncorrected": -611.35862358,
"band_gap": 3.8822,
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"is_magnetic": false,
"total_magnetization": 2.3e-05,
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"updated_at": "2021-11-28T01:35:43.282000Z",
"spacegroup": 14
},
{
"id": "mp-12922",
"created_at": "2022-09-04T14:42:25.265102Z",
"structure_string": "Nd2 P2 Ir2\n1.0\n-2.056906 2.056906 7.137140\n2.056906 -2.056906 7.137140\n2.056906 2.056906 -7.137140\nNd P Ir\n2 2 2\ndirect\n0.751176 0.751176 0.000000 Nd\n0.501176 0.001176 0.500000 Nd\n0.329266 0.329266 0.000000 P\n0.079266 0.579266 0.500000 P\n0.912258 0.412258 0.500000 Ir\n0.162258 0.162258 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"P",
"Ir"
],
"chemical_system": "Ir-Nd-P",
"density": 10.102849264691871,
"density_atomic": 0.04967503173007382,
"volume": 120.78502601876613,
"volume_molar": 12.1230738064212,
"formula_full": "Nd2 P2 Ir2",
"formula_reduced": "NdPIr",
"formula_anonymous": "ABC",
"energy": -44.9182753,
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"updated_at": "2021-11-28T01:35:48.824000Z",
"spacegroup": 109
},
{
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"structure_string": "Mo20 Pb4 O32\n1.0\n9.919995 0.000000 0.000000\n0.000000 8.478978 0.000000\n0.000000 3.554648 10.139153\nMo Pb O\n20 4 32\ndirect\n0.358785 0.604854 0.014890 Mo\n0.858785 0.395146 0.485110 Mo\n0.641215 0.395146 0.985110 Mo\n0.141215 0.604854 0.514890 Mo\n0.369658 0.413728 0.798660 Mo\n0.869658 0.586272 0.701340 Mo\n0.630342 0.586272 0.201340 Mo\n0.130342 0.413728 0.298660 Mo\n0.364032 0.790262 0.219932 Mo\n0.864032 0.209738 0.280068 Mo\n0.635968 0.209738 0.780068 Mo\n0.135968 0.790262 0.719932 Mo\n0.379174 0.201992 0.121420 Mo\n0.879174 0.798008 0.378580 Mo\n0.620826 0.798008 0.878580 Mo\n0.120826 0.201992 0.621420 Mo\n0.345199 0.006756 0.896599 Mo\n0.845199 0.993244 0.603401 Mo\n0.654801 0.993244 0.103401 Mo\n0.154801 0.006756 0.396599 Mo\n0.961624 0.692456 0.031326 Pb\n0.461624 0.307544 0.468674 Pb\n0.038376 0.307544 0.968674 Pb\n0.538376 0.692456 0.531326 Pb\n0.236277 0.616580 0.171929 O\n0.736277 0.383420 0.328071 O\n0.763723 0.383420 0.828071 O\n0.263723 0.616580 0.671929 O\n0.508692 0.404746 0.647942 O\n0.008692 0.595254 0.852058 O\n0.491308 0.595254 0.352058 O\n0.991308 0.404746 0.147942 O\n0.279903 0.007040 0.072598 O\n0.779903 0.992960 0.427402 O\n0.720097 0.992960 0.927402 O\n0.220097 0.007040 0.572598 O\n0.245731 0.210277 0.780337 O\n0.745731 0.789723 0.719663 O\n0.754269 0.789723 0.219663 O\n0.254269 0.210277 0.280337 O\n0.242120 0.808856 0.884843 O\n0.742120 0.191144 0.615157 O\n0.757880 0.191144 0.115157 O\n0.257880 0.808856 0.384843 O\n0.499643 0.010735 0.777729 O\n0.999643 0.989265 0.722271 O\n0.500357 0.989265 0.222271 O\n0.000357 0.010735 0.277729 O\n0.235631 0.398196 0.479989 O\n0.735631 0.601804 0.020011 O\n0.764369 0.601804 0.520011 O\n0.264369 0.398196 0.979989 O\n0.001873 0.415821 0.635480 O\n0.501873 0.584179 0.864520 O\n0.998127 0.584179 0.364520 O\n0.498127 0.415821 0.135480 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"O"
],
"chemical_system": "Mo-O-Pb",
"density": 6.3467911892895215,
"density_atomic": 0.06566461294803658,
"volume": 852.8185499900131,
"volume_molar": 9.171059554962422,
"formula_full": "Mo20 Pb4 O32",
"formula_reduced": "Mo5PbO8",
"formula_anonymous": "AB5C8",
"energy": -474.56764213,
"energy_per_atom": -8.474422180892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.54364213,
"band_gap": 1.1307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0010406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.146000Z",
"spacegroup": 14
},
{
"id": "mp-698417",
"created_at": "2022-09-04T14:42:19.295319Z",
"structure_string": "Mn2 H24 C4 N4 Cl8\n1.0\n3.678921 -9.239328 0.000000\n3.678921 9.239328 0.000000\n0.000000 0.000000 7.176863\nMn H C N Cl\n2 24 4 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.886782 0.113218 0.327734 H\n0.113218 0.886782 0.672266 H\n0.613218 0.386782 0.827734 H\n0.386782 0.613218 0.172266 H\n0.802094 0.974594 0.522203 H\n0.974594 0.802094 0.477797 H\n0.474594 0.302094 0.022203 H\n0.302094 0.474594 0.977797 H\n0.197906 0.025406 0.477797 H\n0.025406 0.197906 0.522203 H\n0.525406 0.697906 0.977797 H\n0.697906 0.525406 0.022203 H\n0.809428 0.190572 0.694031 H\n0.190572 0.809428 0.305969 H\n0.690572 0.309428 0.194031 H\n0.309428 0.690572 0.805969 H\n0.660600 0.097450 0.490389 H\n0.097450 0.660600 0.509611 H\n0.597450 0.160600 0.990389 H\n0.160600 0.597450 0.009611 H\n0.339400 0.902550 0.509611 H\n0.902550 0.339400 0.490389 H\n0.402550 0.839400 0.009611 H\n0.839400 0.402550 0.990389 H\n0.809257 0.190743 0.541397 C\n0.190743 0.809257 0.458603 C\n0.690743 0.309257 0.041397 C\n0.309257 0.690743 0.958603 C\n0.885392 0.114608 0.474128 N\n0.114608 0.885392 0.525872 N\n0.614608 0.385392 0.974128 N\n0.385392 0.614608 0.025872 N\n0.236791 0.263209 0.750000 Cl\n0.263209 0.236791 0.250000 Cl\n0.763209 0.736791 0.250000 Cl\n0.736791 0.763209 0.750000 Cl\n0.625926 0.374074 0.537417 Cl\n0.374074 0.625926 0.462583 Cl\n0.874074 0.125926 0.037417 Cl\n0.125926 0.874074 0.962583 Cl\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N",
"density": 1.7758021943013669,
"density_atomic": 0.08608426815710958,
"volume": 487.89402406659457,
"volume_molar": 6.995634497361571,
"formula_full": "Mn2 H24 C4 N4 Cl8",
"formula_reduced": "MnH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -212.56053308,
"energy_per_atom": -5.060965073333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.20453308,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0012128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.664000Z",
"spacegroup": 64
}
]
}