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{
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"structure_string": "Ba24 In8 S38\n1.0\n-4.868063 -8.431733 0.000000\n9.736125 0.000000 -0.000000\n0.000000 -5.621154 25.458399\nBa In S\n24 8 38\ndirect\n0.299930 0.834670 0.437025 Ba\n0.097715 0.263045 0.437025 Ba\n0.728305 0.465260 0.437025 Ba\n0.700070 0.165330 0.562975 Ba\n0.902285 0.736955 0.562975 Ba\n0.271695 0.534740 0.562975 Ba\n0.159429 0.777891 0.687307 Ba\n0.931156 0.153265 0.687307 Ba\n0.534802 0.381538 0.687307 Ba\n0.840571 0.222109 0.312693 Ba\n0.068844 0.846735 0.312693 Ba\n0.465198 0.618462 0.312693 Ba\n0.462685 0.922234 0.187156 Ba\n0.272394 0.350160 0.187156 Ba\n0.890611 0.540451 0.187156 Ba\n0.537315 0.077766 0.812844 Ba\n0.727606 0.649840 0.812844 Ba\n0.109389 0.459549 0.812844 Ba\n0.968769 0.687632 0.938210 Ba\n0.780652 0.093020 0.938210 Ba\n0.374158 0.281137 0.938210 Ba\n0.031231 0.312368 0.061790 Ba\n0.219348 0.906980 0.061790 Ba\n0.625842 0.718863 0.061790 Ba\n0.606433 0.303217 0.090350 In\n0.393567 0.696783 0.909650 In\n0.142179 0.071089 0.786732 In\n0.857821 0.928911 0.213268 In\n0.306509 0.153255 0.540236 In\n0.693491 0.846745 0.459764 In\n0.444054 0.222027 0.333919 In\n0.555946 0.777973 0.666081 In\n0.379348 0.312192 0.061693 S\n0.871151 0.558959 0.061693 S\n0.626115 0.067156 0.061693 S\n0.620652 0.687808 0.938307 S\n0.128849 0.441041 0.938307 S\n0.373885 0.932844 0.938307 S\n0.903593 0.451796 0.644611 S\n0.096407 0.548204 0.355389 S\n0.446537 0.977513 0.313861 S\n0.217114 0.239602 0.313861 S\n0.708626 0.469024 0.313861 S\n0.553463 0.022487 0.686139 S\n0.782886 0.760398 0.686139 S\n0.291374 0.530976 0.686139 S\n0.747001 0.373501 0.879498 S\n0.252999 0.626499 0.120502 S\n0.542248 0.271124 0.186627 S\n0.457752 0.728876 0.813373 S\n0.284562 0.895754 0.560860 S\n0.050332 0.154578 0.560860 S\n0.543386 0.388808 0.560860 S\n0.715438 0.104246 0.439140 S\n0.949668 0.845422 0.439140 S\n0.456614 0.611192 0.439140 S\n0.109303 0.810116 0.813580 S\n0.887233 0.077117 0.813580 S\n0.376304 0.299188 0.813580 S\n0.890697 0.189884 0.186420 S\n0.112767 0.922883 0.186420 S\n0.623696 0.700812 0.186420 S\n-0.000000 -0.000000 -0.000000 S\n0.847590 0.423795 0.728615 S\n0.152410 0.576205 0.271385 S\n0.207073 0.103537 0.689390 S\n0.792927 0.896463 0.310610 S\n-0.000000 0.500000 0.500000 S\n0.375011 0.187505 0.437484 S\n0.624989 0.812495 0.562516 S\n",
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{
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"structure_string": "Na1 Mg30 Ti1 O32\n1.0\n8.550945 0.000000 0.000000\n0.000000 8.550945 0.000000\n0.000000 0.000000 8.527653\nNa Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253121 0.000000 0.253990 Mg\n0.253121 0.000000 0.746010 Mg\n0.746879 0.000000 0.253990 Mg\n0.746879 0.000000 0.746010 Mg\n0.250203 0.500000 0.250986 Mg\n0.250203 0.500000 0.749014 Mg\n0.749797 0.500000 0.250986 Mg\n0.749797 0.500000 0.749014 Mg\n0.000000 0.253121 0.253990 Mg\n0.000000 0.253121 0.746010 Mg\n0.500000 0.250203 0.250986 Mg\n0.500000 0.250203 0.749014 Mg\n0.000000 0.746879 0.253990 Mg\n0.000000 0.746879 0.746010 Mg\n0.500000 0.749797 0.250986 Mg\n0.500000 0.749797 0.749014 Mg\n0.251060 0.251060 0.000000 Mg\n0.249102 0.249102 0.500000 Mg\n0.748940 0.251060 0.000000 Mg\n0.750898 0.249102 0.500000 Mg\n0.251060 0.748940 0.000000 Mg\n0.249102 0.750898 0.500000 Mg\n0.748940 0.748940 0.000000 Mg\n0.750898 0.750898 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.250300 0.000000 O\n0.000000 0.262362 0.500000 O\n0.500000 0.249980 0.000000 O\n0.500000 0.251890 0.500000 O\n0.000000 0.749700 0.000000 O\n0.000000 0.737638 0.500000 O\n0.500000 0.750020 0.000000 O\n0.500000 0.748110 0.500000 O\n0.249143 0.249143 0.249458 O\n0.249143 0.249143 0.750542 O\n0.750857 0.249143 0.249458 O\n0.750857 0.249143 0.750542 O\n0.249143 0.750857 0.249458 O\n0.249143 0.750857 0.750542 O\n0.750857 0.750857 0.249458 O\n0.750857 0.750857 0.750542 O\n0.000000 0.000000 0.231227 O\n0.000000 0.000000 0.768773 O\n0.500000 0.000000 0.246751 O\n0.500000 0.000000 0.753249 O\n0.000000 0.500000 0.246751 O\n0.000000 0.500000 0.753249 O\n0.500000 0.500000 0.248921 O\n0.500000 0.500000 0.751079 O\n0.250300 0.000000 0.000000 O\n0.262362 0.000000 0.500000 O\n0.749700 0.000000 0.000000 O\n0.737638 0.000000 0.500000 O\n0.249980 0.500000 0.000000 O\n0.251890 0.500000 0.500000 O\n0.750020 0.500000 0.000000 O\n0.748110 0.500000 0.500000 O\n",
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{
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"id": "mp-774418",
"created_at": "2022-09-04T14:44:23.677270Z",
"structure_string": "Ti1 V3 P6 O24\n1.0\n7.637849 -4.278046 0.000000\n7.637849 4.278046 0.000000\n5.241667 0.000000 7.011658\nTi V P O\n1 3 6 24\ndirect\n0.139792 0.139792 0.139792 Ti\n0.860222 0.860222 0.860222 V\n0.641485 0.641485 0.641485 V\n0.359638 0.359638 0.359638 V\n0.533080 0.966415 0.250889 P\n0.250889 0.533080 0.966415 P\n0.966415 0.250889 0.533080 P\n0.032015 0.747517 0.469719 P\n0.747517 0.469719 0.032015 P\n0.469719 0.032015 0.747517 P\n0.497782 0.863353 0.714800 O\n0.863353 0.714800 0.497782 O\n0.716140 0.940177 0.071284 O\n0.714800 0.497782 0.863353 O\n0.567026 0.784919 0.421162 O\n0.362820 0.994005 0.220870 O\n0.071284 0.716140 0.940177 O\n0.421162 0.567026 0.784919 O\n0.784919 0.421162 0.567026 O\n0.004780 0.775037 0.644338 O\n0.062108 0.919375 0.288419 O\n0.775037 0.644338 0.004780 O\n0.220870 0.362820 0.994005 O\n0.940177 0.071284 0.716140 O\n0.994005 0.220870 0.362820 O\n0.215350 0.569286 0.441946 O\n0.569286 0.441946 0.215350 O\n0.919375 0.288419 0.062108 O\n0.644338 0.004780 0.775037 O\n0.441946 0.215350 0.569286 O\n0.276633 0.504620 0.143002 O\n0.288419 0.062108 0.919375 O\n0.143002 0.276633 0.504620 O\n0.504620 0.143002 0.276633 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"V",
"P",
"O"
],
"chemical_system": "O-P-Ti-V",
"density": 2.792322590543802,
"density_atomic": 0.07420132805842089,
"volume": 458.21282300002497,
"volume_molar": 8.115947406303281,
"formula_full": "Ti1 V3 P6 O24",
"formula_reduced": "TiV3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -276.75589936,
"energy_per_atom": -8.139879392941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.16789936,
"band_gap": 0.6197999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.433000Z",
"spacegroup": 146
}
]
}