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"structure_string": "Ti4 P8 H16 O36\n1.0\n5.058592 0.000000 0.000000\n0.000000 8.755824 0.000000\n0.000000 5.576975 15.461821\nTi P H O\n4 8 16 36\ndirect\n0.752138 0.241365 0.011308 Ti\n0.747862 0.241365 0.511308 Ti\n0.247862 0.758635 0.988692 Ti\n0.252138 0.758635 0.488692 Ti\n0.252460 0.004495 0.107502 P\n0.247540 0.004495 0.607502 P\n0.747540 0.995505 0.892498 P\n0.752460 0.995505 0.392498 P\n0.744329 0.532041 0.098598 P\n0.755671 0.532041 0.598598 P\n0.255671 0.467959 0.901402 P\n0.244329 0.467959 0.401402 P\n0.424418 0.848083 0.229753 H\n0.075582 0.848083 0.729753 H\n0.575582 0.151917 0.770247 H\n0.924418 0.151917 0.270247 H\n0.734403 0.579035 0.222637 H\n0.765597 0.579035 0.722637 H\n0.265597 0.420965 0.777363 H\n0.234403 0.420965 0.277363 H\n0.381270 0.196660 0.250223 H\n0.118730 0.196660 0.750223 H\n0.618730 0.803340 0.749777 H\n0.881270 0.803340 0.249777 H\n0.195493 0.300660 0.175241 H\n0.304507 0.300660 0.675241 H\n0.804507 0.699340 0.824759 H\n0.695493 0.699340 0.324759 H\n0.331638 0.886019 0.060978 O\n0.168362 0.886019 0.560978 O\n0.668362 0.113981 0.939022 O\n0.831638 0.113981 0.439022 O\n0.966732 0.064074 0.088991 O\n0.533268 0.064074 0.588991 O\n0.033268 0.935926 0.911009 O\n0.466732 0.935926 0.411009 O\n0.447527 0.147824 0.086538 O\n0.052473 0.147824 0.586538 O\n0.552473 0.852176 0.913462 O\n0.947527 0.852176 0.413462 O\n0.254621 0.908837 0.208563 O\n0.245379 0.908837 0.708563 O\n0.745379 0.091163 0.791437 O\n0.754621 0.091163 0.291437 O\n0.937540 0.673323 0.058667 O\n0.562460 0.673323 0.558667 O\n0.062460 0.326677 0.941333 O\n0.437540 0.326677 0.441333 O\n0.462646 0.580008 0.063639 O\n0.037354 0.580008 0.563639 O\n0.537354 0.419992 0.936361 O\n0.962646 0.419992 0.436361 O\n0.835423 0.375337 0.084309 O\n0.664577 0.375337 0.584309 O\n0.164577 0.624663 0.915691 O\n0.335423 0.624663 0.415691 O\n0.746294 0.486463 0.199831 O\n0.753706 0.486463 0.699831 O\n0.253706 0.513537 0.800169 O\n0.246294 0.513537 0.300169 O\n0.215054 0.258659 0.238481 O\n0.284946 0.258659 0.738481 O\n0.784946 0.741341 0.761519 O\n0.715054 0.741341 0.261519 O\n",
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"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "H-O-P-Ti",
"density": 2.5007688608829035,
"density_atomic": 0.09345287285729977,
"volume": 684.8371595566294,
"volume_molar": 6.4440402695759404,
"formula_full": "Ti4 P8 H16 O36",
"formula_reduced": "TiP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -456.54756669000005,
"energy_per_atom": -7.133555729531251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.81556669,
"band_gap": 2.8135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.704000Z",
"spacegroup": 14
},
{
"id": "mp-1025349",
"created_at": "2022-09-04T14:43:37.048358Z",
"structure_string": "Sr2 Zr1 O4\n1.0\n-2.087583 2.087583 6.423165\n2.087583 -2.087583 6.423165\n2.087583 2.087583 -6.423165\nSr Zr O\n2 1 4\ndirect\n0.352540 0.352540 0.000000 Sr\n0.647460 0.647460 0.000000 Sr\n0.000000 0.000000 0.000000 Zr\n0.166072 0.166072 0.000000 O\n0.833928 0.833928 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"O"
],
"chemical_system": "O-Sr-Zr",
"density": 4.900873873056585,
"density_atomic": 0.06251748047133682,
"volume": 111.96868375412824,
"volume_molar": 9.632731061132649,
"formula_full": "Sr2 Zr1 O4",
"formula_reduced": "Sr2ZrO4",
"formula_anonymous": "AB2C4",
"energy": -55.94191924,
"energy_per_atom": -7.991702748571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.19391924,
"band_gap": 2.8135000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.666000Z",
"spacegroup": 139
}
]
}