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{
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"structure_string": "Ca12 As4 N4\n1.0\n6.699943 -0.000000 0.000000\n0.000000 6.698078 0.000000\n0.000000 0.000000 9.508850\nCa As N\n12 4 4\ndirect\n0.039923 0.493953 0.250000 Ca\n0.717195 0.282816 0.479414 Ca\n0.782805 0.782816 0.020586 Ca\n0.282805 0.717184 0.979414 Ca\n0.282805 0.717184 0.520586 Ca\n0.217195 0.217184 0.979414 Ca\n0.217195 0.217184 0.520586 Ca\n0.717195 0.282816 0.020586 Ca\n0.960077 0.506047 0.750000 Ca\n0.539922 0.006047 0.750000 Ca\n0.460077 0.993953 0.250000 Ca\n0.782805 0.782816 0.479414 Ca\n0.001940 0.982960 0.750000 As\n0.498060 0.482960 0.750000 As\n0.501940 0.517040 0.250000 As\n0.998060 0.017040 0.250000 As\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n-0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
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{
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{
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"structure_string": "Na8 Sn2 S8\n1.0\n7.824596 0.000000 0.000000\n0.000000 7.824596 -0.000000\n-0.000000 0.000000 6.971859\nNa Sn S\n8 2 8\ndirect\n0.196782 0.409591 0.030826 Na\n0.590410 0.196782 0.969174 Na\n0.409591 0.803219 0.969174 Na\n0.803219 0.590410 0.030826 Na\n0.696782 0.090409 0.469174 Na\n0.303218 0.909591 0.469174 Na\n0.909591 0.696782 0.530826 Na\n0.090409 0.303218 0.530826 Na\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.257941 0.595884 0.690693 S\n0.742059 0.404116 0.690693 S\n0.095884 0.757941 0.190693 S\n0.242059 0.095884 0.809307 S\n0.757941 0.904116 0.809307 S\n0.904116 0.242059 0.190693 S\n0.595884 0.742059 0.309307 S\n0.404116 0.257941 0.309307 S\n",
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"created_at": "2022-09-04T14:37:55.942390Z",
"updated_at": "2022-09-04T14:37:55.942406Z",
"structure_string": "Hf12 Zn12 N2\n1.0\n-5.977285 -5.977285 0.000000\n-5.977285 -0.000000 -5.977285\n0.000000 -5.977285 -5.977285\nHf Zn N\n12 12 2\ndirect\n0.810307 0.810307 0.189692 Hf\n0.560307 0.939692 0.560307 Hf\n0.189692 0.189692 0.810307 Hf\n0.810307 0.189692 0.189692 Hf\n0.560307 0.939692 0.939692 Hf\n0.810307 0.189692 0.810307 Hf\n0.189692 0.810307 0.189692 Hf\n0.189692 0.810307 0.810307 Hf\n0.939692 0.560307 0.939692 Hf\n0.939692 0.560307 0.560307 Hf\n0.560307 0.560307 0.939692 Hf\n0.939692 0.939692 0.560307 Hf\n0.167100 0.498701 0.167100 Zn\n0.375000 0.375000 0.874999 Zn\n0.375000 0.874999 0.375000 Zn\n0.874999 0.375000 0.375000 Zn\n0.375000 0.375000 0.375000 Zn\n0.167100 0.167100 0.498701 Zn\n0.167100 0.167100 0.167100 Zn\n0.498701 0.167100 0.167100 Zn\n0.582900 0.582900 0.251299 Zn\n0.582900 0.251299 0.582900 Zn\n0.251299 0.582900 0.582900 Zn\n0.582900 0.582900 0.582900 Zn\n0.000000 0.000000 0.000000 N\n0.749999 0.749999 0.749999 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Hf",
"Zn",
"N"
],
"chemical_system": "Hf-N-Zn",
"density": 11.4877640468739,
"density_atomic": 0.06087394690648523,
"volume": 427.1121115235273,
"volume_molar": 9.892804830367304,
"formula_full": "Hf12 Zn12 N2",
"formula_reduced": "Hf6Zn6N",
"formula_anonymous": "AB6C6",
"energy_above_hull": 2.661855665384614,
"spacegroup": 227
}
]
}