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{
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"formula_full": "Ca6 Sn2 N1 F1",
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{
"id": "mp-11165",
"created_at": "2022-09-04T14:42:28.690710Z",
"structure_string": "Na16 Mg8 P8 O32 F8\n1.0\n5.278980 0.000000 0.000000\n0.000000 11.802734 0.000000\n0.000000 0.000000 13.875784\nNa Mg P O F\n16 8 8 32 8\ndirect\n0.760069 0.328837 0.746631 Na\n0.260069 0.171163 0.246631 Na\n0.739931 0.328837 0.246631 Na\n0.239931 0.671163 0.253369 Na\n0.239931 0.171163 0.746631 Na\n0.739931 0.828837 0.753369 Na\n0.260069 0.671163 0.753369 Na\n0.760069 0.828837 0.253369 Na\n0.743584 0.080821 0.623215 Na\n0.243584 0.919179 0.876785 Na\n0.756416 0.580821 0.876785 Na\n0.743584 0.580821 0.376785 Na\n0.256416 0.919179 0.376785 Na\n0.756416 0.080821 0.123215 Na\n0.243584 0.419179 0.123215 Na\n0.256416 0.419179 0.623215 Na\n0.721382 0.324002 0.512823 Mg\n0.221382 0.675998 0.987177 Mg\n0.778618 0.824002 0.987177 Mg\n0.278618 0.175998 0.512823 Mg\n0.278618 0.675998 0.487177 Mg\n0.778618 0.324002 0.012823 Mg\n0.221382 0.175998 0.012823 Mg\n0.721382 0.824002 0.487177 Mg\n0.791903 0.087503 0.382473 P\n0.291903 0.912497 0.117527 P\n0.708097 0.587503 0.117527 P\n0.208097 0.412497 0.382473 P\n0.208097 0.912497 0.617527 P\n0.708097 0.087503 0.882473 P\n0.291903 0.412497 0.882473 P\n0.791903 0.587503 0.617527 P\n0.234288 0.541418 0.891357 O\n0.210866 0.368787 0.782580 O\n0.789134 0.131213 0.782580 O\n0.289134 0.868787 0.717420 O\n0.289134 0.368787 0.282580 O\n0.789134 0.631213 0.217420 O\n0.210866 0.868787 0.217420 O\n0.710866 0.131213 0.282580 O\n0.083186 0.607198 0.601456 O\n0.583186 0.392802 0.898544 O\n0.416814 0.107198 0.898544 O\n0.916814 0.892802 0.601456 O\n0.916814 0.392802 0.398544 O\n0.416814 0.607198 0.101456 O\n0.583186 0.892802 0.101456 O\n0.083186 0.107198 0.398544 O\n0.734288 0.458582 0.608643 O\n0.710866 0.631213 0.717420 O\n0.765712 0.958582 0.891357 O\n0.645767 0.152465 0.463413 O\n0.265712 0.541418 0.391357 O\n0.765712 0.458582 0.108643 O\n0.234288 0.041418 0.108643 O\n0.734288 0.958582 0.391357 O\n0.645767 0.652465 0.536587 O\n0.145767 0.347535 0.963413 O\n0.854233 0.152465 0.963413 O\n0.354233 0.847535 0.536587 O\n0.354233 0.347535 0.463413 O\n0.854233 0.652465 0.036587 O\n0.145767 0.847535 0.036587 O\n0.265712 0.041418 0.608643 O\n0.500000 0.750000 0.377224 F\n0.000000 0.250000 0.122776 F\n0.500000 0.250000 0.622776 F\n0.000000 0.750000 0.877224 F\n0.000000 0.750000 0.411873 F\n0.500000 0.250000 0.088127 F\n0.000000 0.250000 0.588127 F\n0.500000 0.750000 0.911873 F\n",
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{
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"structure_string": "Ba2 Nd1 Nb1 O6\n1.0\n0.000000 4.359542 4.359542\n4.359542 0.000000 4.359542\n4.359542 4.359542 0.000000\nBa Nd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767766 0.767766 0.232234 O\n0.767766 0.232234 0.767766 O\n0.232234 0.767766 0.232234 O\n0.767766 0.232234 0.232234 O\n0.232234 0.232234 0.767766 O\n0.232234 0.767766 0.767766 O\n",
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{
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{
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"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 2.2251182316299096,
"density_atomic": 0.06347082271242753,
"volume": 661.7213737766225,
"volume_molar": 9.48804584948427,
"formula_full": "Ca2 V2 Si8 O30",
"formula_reduced": "CaVSi4O15",
"formula_anonymous": "ABC4D15",
"energy": -299.99553472,
"energy_per_atom": -7.142750826666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.59553472,
"band_gap": 0.8708,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0009237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.624000Z",
"spacegroup": 36
}
]
}