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{
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"structure_string": "Yb4 Mn2 Se8\n1.0\n6.965018 -0.000000 4.021255\n2.321673 6.566682 4.021255\n-0.000000 -0.000000 8.042510\nYb Mn Se\n4 2 8\ndirect\n0.500000 0.500000 0.500001 Yb\n0.500000 0.000000 0.500000 Yb\n-0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000001 Yb\n0.875000 0.875000 0.875001 Mn\n0.125000 0.125000 0.125000 Mn\n0.244962 0.244962 0.765116 Se\n0.755038 0.755038 0.755039 Se\n0.755038 0.755038 0.234886 Se\n0.244962 0.765115 0.244963 Se\n0.244962 0.244962 0.244962 Se\n0.234884 0.755038 0.755039 Se\n0.755038 0.234885 0.755039 Se\n0.765116 0.244962 0.244962 Se\n",
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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.368025 -0.069543 -0.255811\n-1.232684 7.456182 -0.863200\n0.016742 0.137382 11.305441\nCa H C O\n2 20 14 8\ndirect\n0.927212 0.500243 0.819485 Ca\n0.927212 0.000243 0.819485 Ca\n0.192594 0.078427 0.398203 H\n0.190466 0.807368 0.443804 H\n0.190466 0.307368 0.443803 H\n0.735025 0.840392 0.541675 H\n0.735024 0.340393 0.541675 H\n0.736823 0.114912 0.498693 H\n0.736824 0.614912 0.498693 H\n0.669459 0.667525 0.287188 H\n0.669458 0.167526 0.287188 H\n0.192595 0.578427 0.398203 H\n0.668959 0.394211 0.334348 H\n0.668960 0.894211 0.334348 H\n0.659316 0.745855 0.073616 H\n0.658073 0.969401 0.128543 H\n0.658072 0.469401 0.128543 H\n0.659316 0.245855 0.073616 H\n0.145377 0.869588 0.220257 H\n0.159577 0.145465 0.167351 H\n0.159577 0.645465 0.167351 H\n0.145377 0.369588 0.220257 H\n0.503705 0.840762 0.098372 C\n0.503705 0.340762 0.098372 C\n0.306159 0.776613 0.198238 C\n0.306159 0.276613 0.198238 C\n0.513596 0.763566 0.309558 C\n0.513595 0.263566 0.309558 C\n0.342862 0.711028 0.418813 C\n0.579465 0.709448 0.523117 C\n0.579465 0.209449 0.523117 C\n0.329898 0.861774 0.982906 C\n0.329898 0.361774 0.982906 C\n0.464088 0.657254 0.640811 C\n0.464087 0.157254 0.640811 C\n0.342861 0.211029 0.418813 C\n0.657579 0.214098 0.733134 O\n0.204928 0.056483 0.646006 O\n0.204929 0.556482 0.646006 O\n0.453669 0.475602 0.916288 O\n0.453670 0.975602 0.916288 O\n0.059453 0.268122 0.952427 O\n0.059453 0.768122 0.952427 O\n0.657580 0.714097 0.733134 O\n",
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"structure_string": "Bi6 Se6\n1.0\n2.133138 -3.694703 -0.000000\n2.133138 3.694703 0.000000\n-0.000000 -0.000000 23.334684\nBi Se\n6 6\ndirect\n0.666667 0.333334 0.538674 Bi\n0.333334 0.666667 0.461325 Bi\n0.666667 0.333334 0.284439 Bi\n0.333334 0.666667 0.715561 Bi\n-0.000000 0.000000 0.121728 Bi\n-0.000000 0.000000 0.878271 Bi\n-0.000000 0.000000 0.351658 Se\n-0.000000 0.000000 0.648342 Se\n0.666667 0.333334 0.795609 Se\n0.333334 0.666667 0.204391 Se\n0.666667 0.333334 0.056501 Se\n0.333334 0.666667 0.943499 Se\n",
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"created_at": "2022-09-04T14:38:49.190248Z",
"updated_at": "2022-09-04T14:38:49.190281Z",
"structure_string": "Na6 B4 P2 O10 F8\n1.0\n6.940446 0.000893 0.000000\n-3.695055 5.875063 0.000000\n-0.000000 -0.000000 9.012267\nNa B P O F\n6 4 2 10 8\ndirect\n0.185701 0.814298 -0.000000 Na\n0.185701 0.814298 0.500000 Na\n0.806593 0.193407 -0.000000 Na\n0.806593 0.193407 0.500000 Na\n0.485444 0.514555 -0.000000 Na\n0.485444 0.514555 0.500000 Na\n0.832423 0.619055 0.750000 B\n0.380945 0.167576 0.250000 B\n0.945520 0.917725 0.250000 B\n0.082274 0.054480 0.750000 B\n0.615143 0.856285 0.750000 P\n0.143714 0.384856 0.250000 P\n0.508082 0.860185 0.894403 O\n0.139814 0.491917 0.394403 O\n0.508082 0.860185 0.605597 O\n0.139814 0.491917 0.105597 O\n0.628467 0.632967 0.750000 O\n0.874986 0.065449 0.750000 O\n0.934550 0.125014 0.250000 O\n0.042326 0.830764 0.750000 O\n0.169234 0.957673 0.250000 O\n0.367032 0.371532 0.250000 O\n0.513686 0.184411 0.379049 F\n0.823352 0.786573 0.119942 F\n0.213426 0.176648 0.880058 F\n0.823352 0.786573 0.380058 F\n0.213426 0.176648 0.619943 F\n0.513686 0.184411 0.120951 F\n0.815588 0.486314 0.879049 F\n0.815588 0.486314 0.620951 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"B",
"P",
"O",
"F"
],
"chemical_system": "B-F-Na-O-P",
"density": 2.508188176042139,
"density_atomic": 0.08163044317942092,
"volume": 367.50994888097114,
"volume_molar": 7.3773221428720435,
"formula_full": "Na6 B4 P2 O10 F8",
"formula_reduced": "Na3B2PO5F4",
"formula_anonymous": "AB2C3D4E5",
"energy_above_hull": 1.581472419777778,
"spacegroup": 40
}
]
}