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{
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{
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{
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"structure_string": "Na8 B8 H64 O16\n1.0\n6.893439 0.000000 0.000000\n0.000000 10.320366 0.000000\n0.000000 0.000000 12.067555\nNa B H O\n8 8 64 16\ndirect\n0.952589 0.829331 0.987853 Na\n0.452589 0.170669 0.512147 Na\n0.547411 0.329331 0.012147 Na\n0.047411 0.670669 0.487853 Na\n0.047411 0.170669 0.012147 Na\n0.547411 0.829331 0.487853 Na\n0.452589 0.670669 0.987853 Na\n0.952589 0.329331 0.512147 Na\n0.097715 0.612300 0.850077 B\n0.597715 0.387700 0.649923 B\n0.402285 0.112300 0.149923 B\n0.902285 0.887700 0.350077 B\n0.902285 0.387700 0.149923 B\n0.402285 0.612300 0.350077 B\n0.597715 0.887700 0.850077 B\n0.097715 0.112300 0.649923 B\n0.268941 0.610000 0.822707 H\n0.768941 0.390000 0.677293 H\n0.231059 0.110000 0.177293 H\n0.731059 0.890000 0.322707 H\n0.731059 0.390000 0.177293 H\n0.231059 0.610000 0.322707 H\n0.768941 0.890000 0.822707 H\n0.268941 0.110000 0.677293 H\n0.018837 0.511500 0.816684 H\n0.518837 0.488500 0.683316 H\n0.481163 0.011500 0.183316 H\n0.981163 0.988500 0.316684 H\n0.981163 0.488500 0.183316 H\n0.481163 0.511500 0.316684 H\n0.518837 0.988500 0.816684 H\n0.018837 0.011500 0.683316 H\n0.894031 0.490213 0.318548 H\n0.394031 0.509787 0.181452 H\n0.605969 0.990213 0.681452 H\n0.105969 0.009787 0.818548 H\n0.105969 0.509787 0.681452 H\n0.605969 0.490213 0.818548 H\n0.394031 0.009787 0.318548 H\n0.894031 0.990213 0.181452 H\n0.016511 0.205102 0.692603 H\n0.212601 0.475304 0.111864 H\n0.787399 0.024696 0.611864 H\n0.287399 0.975304 0.888136 H\n0.287399 0.475304 0.611864 H\n0.787399 0.524696 0.888136 H\n0.212601 0.975304 0.388136 H\n0.712601 0.024696 0.111864 H\n0.016511 0.705102 0.807397 H\n0.516511 0.294898 0.692603 H\n0.483489 0.205102 0.192603 H\n0.983489 0.794898 0.307397 H\n0.983489 0.294898 0.192603 H\n0.483489 0.705102 0.307397 H\n0.516511 0.794898 0.807397 H\n0.082514 0.114379 0.548774 H\n0.233181 0.267153 0.322418 H\n0.733181 0.732847 0.177582 H\n0.266819 0.767153 0.677582 H\n0.766819 0.232847 0.822418 H\n0.766819 0.732847 0.677582 H\n0.266819 0.267153 0.822418 H\n0.733181 0.232847 0.322418 H\n0.233181 0.767153 0.177582 H\n0.306477 0.394277 0.376339 H\n0.806477 0.605723 0.123661 H\n0.193523 0.894277 0.623661 H\n0.693523 0.105723 0.876339 H\n0.693523 0.605723 0.623661 H\n0.193523 0.394277 0.876339 H\n0.806477 0.105723 0.376339 H\n0.306477 0.894277 0.123661 H\n0.082514 0.614379 0.951226 H\n0.582514 0.385621 0.548774 H\n0.417486 0.114379 0.048774 H\n0.917486 0.885621 0.451226 H\n0.917486 0.385621 0.048774 H\n0.417486 0.614379 0.451226 H\n0.582514 0.885621 0.951226 H\n0.712601 0.524696 0.388136 H\n0.249356 0.809458 0.105581 O\n0.749356 0.190542 0.394419 O\n0.250644 0.309458 0.894419 O\n0.750644 0.690542 0.605581 O\n0.750644 0.190542 0.894419 O\n0.250644 0.809458 0.605581 O\n0.749356 0.690542 0.105581 O\n0.249356 0.309458 0.394419 O\n0.852805 0.009207 0.104957 O\n0.352805 0.990793 0.395043 O\n0.647195 0.509207 0.895043 O\n0.147195 0.490793 0.604957 O\n0.147195 0.990793 0.895043 O\n0.647195 0.009207 0.604957 O\n0.352805 0.490793 0.104957 O\n0.852805 0.509207 0.395043 O\n",
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{
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{
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{
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"structure_string": "Li1 Mg14 Sb1 O16\n1.0\n8.649687 0.000000 0.000000\n0.000000 8.649687 0.000000\n0.000000 0.000000 4.329042\nLi Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.241235 0.500000 Mg\n-0.000000 0.758765 0.500000 Mg\n0.500000 0.235433 0.500000 Mg\n0.500000 0.764567 0.500000 Mg\n0.241235 0.000000 0.500000 Mg\n0.235433 0.500000 0.500000 Mg\n0.758765 0.000000 0.500000 Mg\n0.764567 0.500000 0.500000 Mg\n0.238197 0.238197 -0.000000 Mg\n0.238197 0.761803 0.000000 Mg\n0.761803 0.238197 -0.000000 Mg\n0.761803 0.761803 -0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.256797 0.000000 -0.000000 O\n0.238574 0.500000 -0.000000 O\n0.743203 0.000000 0.000000 O\n0.761426 0.500000 0.000000 O\n0.252239 0.252239 0.500000 O\n0.252239 0.747761 0.500000 O\n0.747761 0.252239 0.500000 O\n0.747761 0.747761 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.256797 -0.000000 O\n-0.000000 0.743203 0.000000 O\n0.500000 0.238574 -0.000000 O\n0.500000 0.761426 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Sb",
"O"
],
"chemical_system": "Li-Mg-O-Sb",
"density": 3.7168188685070565,
"density_atomic": 0.09880010235384597,
"volume": 323.8863041395862,
"volume_molar": 6.095277855514872,
"formula_full": "Li1 Mg14 Sb1 O16",
"formula_reduced": "LiMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -198.32102211,
"energy_per_atom": -6.1975319409375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.32902211,
"band_gap": 5.8337,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.281000Z",
"spacegroup": 123
},
{
"id": "mp-1111553",
"created_at": "2022-09-04T14:44:31.539691Z",
"structure_string": "Na1 Li2 Al1 F6\n1.0\n0.000000 3.961568 3.961568\n3.961568 0.000000 3.961568\n3.961568 3.961568 0.000000\nNa Li Al F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Al\n0.771428 0.228572 0.228572 F\n0.228572 0.228572 0.771428 F\n0.228572 0.771428 0.771428 F\n0.228572 0.771428 0.228572 F\n0.771428 0.228572 0.771428 F\n0.771428 0.771428 0.228572 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.3749600480252475,
"density_atomic": 0.08042085008201226,
"volume": 124.3458629174165,
"volume_molar": 7.488282894123464,
"formula_full": "Na1 Li2 Al1 F6",
"formula_reduced": "NaLi2AlF6",
"formula_anonymous": "ABC2D6",
"energy": -52.59602138,
"energy_per_atom": -5.259602138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.82402137999999,
"band_gap": 5.8337,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.456000Z",
"spacegroup": 225
}
]
}