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{
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{
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{
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{
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{
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{
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"structure_string": "Zn8 Si8 O24\n1.0\n9.312416 0.000000 0.000000\n0.000000 5.299315 0.000000\n0.000000 1.720063 9.270440\nZn Si O\n8 8 24\ndirect\n0.995181 0.970299 0.255192 Zn\n0.495181 0.529701 0.744808 Zn\n0.645999 0.977038 0.250152 Zn\n0.854001 0.477038 0.250152 Zn\n0.354001 0.022962 0.749848 Zn\n0.504819 0.470299 0.255192 Zn\n0.004819 0.029701 0.744808 Zn\n0.145999 0.522962 0.749848 Zn\n0.837096 0.252583 0.953733 Si\n0.833142 0.687101 0.555691 Si\n0.337096 0.247417 0.046267 Si\n0.166858 0.312899 0.444309 Si\n0.666858 0.187101 0.555691 Si\n0.162904 0.747417 0.046267 Si\n0.333142 0.812899 0.444309 Si\n0.662904 0.752583 0.953733 Si\n0.663527 0.697158 0.132015 O\n0.296089 0.123911 0.397761 O\n0.840276 0.748434 0.377342 O\n0.506461 0.778380 0.875754 O\n0.659724 0.248434 0.377342 O\n0.006461 0.721620 0.124246 O\n0.163527 0.802842 0.867985 O\n0.261290 0.492008 0.103233 O\n0.738710 0.507992 0.896767 O\n0.493539 0.221620 0.124246 O\n0.021895 0.246824 0.362123 O\n0.796089 0.376089 0.602239 O\n0.703911 0.876089 0.602239 O\n0.978105 0.753176 0.637877 O\n0.761290 0.007992 0.896767 O\n0.340276 0.751566 0.622658 O\n0.478105 0.746824 0.362123 O\n0.159724 0.251566 0.622658 O\n0.836473 0.197158 0.132015 O\n0.238710 0.992008 0.103233 O\n0.521895 0.253176 0.637877 O\n0.993539 0.278380 0.875754 O\n0.336473 0.302842 0.867985 O\n0.203911 0.623911 0.397761 O\n",
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{
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{
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"energy_uncorrected": -237.53692916,
"band_gap": 1.3141,
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"updated_at": "2021-11-28T01:35:51.364000Z",
"spacegroup": 185
},
{
"id": "mp-989593",
"created_at": "2022-09-04T14:42:43.156648Z",
"structure_string": "La2 Tc2 N6\n1.0\n4.819190 -2.810690 0.000000\n4.819190 2.810690 0.000000\n3.179915 0.000000 4.583963\nLa Tc N\n2 2 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n0.703350 0.250000 0.796650 N\n0.296650 0.750000 0.203350 N\n0.750000 0.203350 0.296650 N\n0.796650 0.703350 0.250000 N\n0.203350 0.296650 0.750000 N\n0.250000 0.796650 0.703350 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Tc",
"N"
],
"chemical_system": "La-N-Tc",
"density": 7.45949325650651,
"density_atomic": 0.08052707108293641,
"volume": 124.18184177716836,
"volume_molar": 7.478405310181564,
"formula_full": "La2 Tc2 N6",
"formula_reduced": "LaTcN3",
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"updated_at": "2021-11-28T01:35:55.070000Z",
"spacegroup": 167
}
]
}