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{
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{
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"structure_string": "Ba4 Na4 O6\n1.0\n6.038648 0.000000 0.000000\n0.000000 5.921333 0.000000\n0.000000 2.435603 7.761296\nBa Na O\n4 4 6\ndirect\n0.446166 0.694319 0.667894 Ba\n0.946166 0.805681 0.332106 Ba\n0.053834 0.194319 0.667894 Ba\n0.553834 0.305681 0.332106 Ba\n0.651138 0.179756 0.937891 Na\n0.848862 0.679756 0.937891 Na\n0.151138 0.320244 0.062109 Na\n0.348862 0.820244 0.062109 Na\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.015458 0.637140 0.684400 O\n0.484542 0.137140 0.684400 O\n0.515458 0.862860 0.315600 O\n0.984542 0.362860 0.315600 O\n",
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"formula_full": "Ba4 Na4 O6",
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{
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{
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{
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"structure_string": "Ba4 Na24 O16\n1.0\n-5.760323 5.760323 5.760323\n5.760323 -5.760323 5.760323\n5.760323 5.760323 -5.760323\nBa Na O\n4 24 16\ndirect\n0.748773 0.000000 0.000000 Ba\n0.251227 0.251227 0.251227 Ba\n0.000000 0.748773 0.000000 Ba\n0.000000 0.000000 0.748773 Ba\n0.719916 0.472429 0.000000 Na\n0.719916 0.000000 0.472429 Na\n0.473061 0.220625 0.000000 Na\n0.473061 0.000000 0.220625 Na\n0.752513 0.280084 0.280084 Na\n0.779375 0.252436 0.779375 Na\n0.779375 0.779375 0.252436 Na\n0.220625 0.473061 0.000000 Na\n0.220625 0.000000 0.473061 Na\n0.527571 0.247487 0.527571 Na\n0.527571 0.527571 0.247487 Na\n0.472429 0.719916 0.000000 Na\n0.472429 0.000000 0.719916 Na\n0.747564 0.526939 0.526939 Na\n0.000000 0.473061 0.220625 Na\n0.000000 0.220625 0.473061 Na\n0.280084 0.752513 0.280084 Na\n0.280084 0.280084 0.752513 Na\n0.526939 0.747564 0.526939 Na\n0.526939 0.526939 0.747564 Na\n0.247487 0.527571 0.527571 Na\n0.000000 0.719916 0.472429 Na\n0.000000 0.472429 0.719916 Na\n0.252436 0.779375 0.779375 Na\n0.723503 0.245094 0.000000 O\n0.723503 0.000000 0.245094 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.521592 0.276497 0.276497 O\n0.754906 0.478408 0.754906 O\n0.754906 0.754906 0.478408 O\n0.245094 0.723503 0.000000 O\n0.245094 0.000000 0.723503 O\n0.276497 0.521592 0.276497 O\n0.276497 0.276497 0.521592 O\n0.000000 0.723503 0.245094 O\n0.000000 0.245094 0.723503 O\n0.000000 0.500000 0.500000 O\n0.478408 0.754906 0.754906 O\n",
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{
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{
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{
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"structure_string": "Ba6 Na16 N1\n1.0\n-6.204346 6.204346 6.204346\n6.204346 -6.204346 6.204346\n6.204346 6.204346 -6.204346\nBa Na N\n6 16 1\ndirect\n0.229084 0.229084 0.000000 Ba\n0.000000 0.229084 0.229084 Ba\n0.000000 0.770916 0.770916 Ba\n0.770916 0.000000 0.770916 Ba\n0.229084 0.000000 0.229084 Ba\n0.770916 0.770916 0.000000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.347618 0.695235 0.347618 Na\n0.652382 0.000000 0.347618 Na\n0.347618 0.000000 0.652382 Na\n0.652382 0.347618 0.000000 Na\n0.347618 0.347618 0.695235 Na\n0.695235 0.347618 0.347618 Na\n0.000000 0.347618 0.652382 Na\n0.304765 0.652382 0.652382 Na\n0.347618 0.652382 0.000000 Na\n0.000000 0.652382 0.347618 Na\n0.652382 0.652382 0.304765 Na\n0.652382 0.304765 0.652382 Na\n0.000000 0.000000 0.000000 N\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Na",
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],
"chemical_system": "Ba-N-Na",
"density": 2.095936697571555,
"density_atomic": 0.024075749548698643,
"volume": 955.3181284544145,
"volume_molar": 25.013305391879328,
"formula_full": "Ba6 Na16 N1",
"formula_reduced": "Ba6Na16N",
"formula_anonymous": "AB6C16",
"energy": -42.60275015,
"energy_per_atom": -1.8522934847826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.24175015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0113021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.965000Z",
"spacegroup": 229
},
{
"id": "mp-8868",
"created_at": "2022-09-04T14:45:54.229154Z",
"structure_string": "Ba6 Na2 N2\n1.0\n4.260210 -7.378900 0.000000\n4.260210 7.378900 0.000000\n0.000000 0.000000 7.004026\nBa Na N\n6 2 2\ndirect\n0.856145 0.712289 0.250000 Ba\n0.712289 0.856145 0.750000 Ba\n0.856145 0.143855 0.250000 Ba\n0.143855 0.856145 0.750000 Ba\n0.143855 0.287711 0.750000 Ba\n0.287711 0.143855 0.250000 Ba\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-N-Na",
"density": 3.3861271606654837,
"density_atomic": 0.02270908430275433,
"volume": 440.35240992905756,
"volume_molar": 26.518641965980063,
"formula_full": "Ba6 Na2 N2",
"formula_reduced": "Ba3NaN",
"formula_anonymous": "ABC3",
"energy": -34.19354647,
"energy_per_atom": -3.419354647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.47154647,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.032000Z",
"spacegroup": 194
}
]
}