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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:49.513000Z",
"spacegroup": 225
},
{
"id": "mp-1173098",
"created_at": "2022-09-04T14:40:09.963525Z",
"structure_string": "Ba6 Ti2 Nb10 Si8 O51\n1.0\n7.883102 9.091290 0.000000\n-7.883102 9.091290 0.000000\n0.000000 4.547252 7.907082\nBa Ti Nb Si O\n6 2 10 8 51\ndirect\n0.946067 0.946067 0.000129 Ba\n0.550083 0.550083 0.405884 Ba\n0.752948 0.752948 0.589642 Ba\n0.447184 0.447184 0.999688 Ba\n0.047718 0.047718 0.409801 Ba\n0.252474 0.252474 0.595311 Ba\n0.480445 0.770836 0.999889 Ti\n0.770836 0.480445 0.999889 Ti\n0.874011 0.618702 0.235730 Nb\n0.618702 0.874011 0.235730 Nb\n0.242485 0.499806 0.759642 Nb\n0.007479 0.255376 0.000235 Nb\n0.255376 0.007479 0.000235 Nb\n0.379552 0.122178 0.240569 Nb\n0.122178 0.379552 0.240569 Nb\n0.736252 0.991641 0.764308 Nb\n0.991641 0.736252 0.764308 Nb\n0.499806 0.242485 0.759642 Nb\n0.276229 0.568038 0.326134 Si\n0.438980 0.730910 0.673621 Si\n0.768117 0.064690 0.331301 Si\n0.064690 0.768117 0.331301 Si\n0.934034 0.230505 0.668906 Si\n0.230505 0.934034 0.668906 Si\n0.568038 0.276229 0.326134 Si\n0.730910 0.438980 0.673621 Si\n0.406542 0.616793 0.175114 O\n0.972542 0.704937 0.000429 O\n0.788585 0.533775 0.168555 O\n0.533775 0.788585 0.168555 O\n0.704937 0.972542 0.000429 O\n0.299534 0.514247 0.505950 O\n0.749268 0.749268 0.231521 O\n0.353479 0.859766 0.999834 O\n0.137715 0.137715 0.999522 O\n0.950252 0.731951 0.304483 O\n0.765426 0.550877 0.492936 O\n0.731951 0.950252 0.304483 O\n0.550877 0.765426 0.492936 O\n0.898595 0.113302 0.182696 O\n0.388038 0.602129 0.701745 O\n0.113302 0.898595 0.182696 O\n0.171787 0.669598 0.326730 O\n0.028557 0.294953 0.176291 O\n0.472091 0.204629 0.999650 O\n0.294953 0.028557 0.176291 O\n0.204629 0.472091 0.999650 O\n0.010948 0.792420 0.510620 O\n0.493831 0.704581 0.824600 O\n0.792420 0.010948 0.510620 O\n0.249733 0.249733 0.230937 O\n0.498094 0.998236 0.280694 O\n0.872738 0.617483 0.833128 O\n0.617483 0.872738 0.833128 O\n0.138696 0.638308 0.719348 O\n0.859766 0.353479 0.999834 O\n0.865140 0.865140 0.769435 O\n0.452775 0.238809 0.299692 O\n0.267954 0.049374 0.490421 O\n0.049374 0.267954 0.490421 O\n0.238809 0.452775 0.299692 O\n0.102918 0.884780 0.694107 O\n0.884780 0.102918 0.694107 O\n0.616793 0.406542 0.175114 O\n0.335145 0.832980 0.673209 O\n0.669598 0.171787 0.326730 O\n0.514247 0.299534 0.505950 O\n0.204478 0.990157 0.817399 O\n0.990157 0.204478 0.817399 O\n0.998236 0.498094 0.280694 O\n0.383112 0.117226 0.821992 O\n0.117226 0.383112 0.821992 O\n0.638308 0.138696 0.719348 O\n0.364978 0.364978 0.768216 O\n0.602129 0.388038 0.701745 O\n0.832980 0.335145 0.673209 O\n0.704581 0.493831 0.824600 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Nb",
"Si",
"O"
],
"chemical_system": "Ba-Nb-O-Si-Ti",
"density": 4.233405349650378,
"density_atomic": 0.06793941914322676,
"volume": 1133.3626482391928,
"volume_molar": 8.863986233536085,
"formula_full": "Ba6 Ti2 Nb10 Si8 O51",
"formula_reduced": "Ba6Ti2Nb10Si8O51",
"formula_anonymous": "A2B6C8D10E51",
"energy": -676.0840460000001,
"energy_per_atom": -8.780312285714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.047046,
"band_gap": 2.3987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.409000Z",
"spacegroup": 8
},
{
"id": "mp-24465",
"created_at": "2022-09-04T14:40:09.990018Z",
"structure_string": "Ga4 P12 H8 O40\n1.0\n8.815753 0.000000 0.000000\n0.000000 7.445963 0.000000\n0.000000 4.844719 11.540143\nGa P H O\n4 12 8 40\ndirect\n0.933471 0.250456 0.205459 Ga\n0.433471 0.749544 0.294541 Ga\n0.066529 0.749544 0.794541 Ga\n0.566529 0.250456 0.705459 Ga\n0.881352 0.702529 0.024503 P\n0.381352 0.297471 0.475497 P\n0.118648 0.297471 0.975497 P\n0.618648 0.702529 0.524503 P\n0.112726 0.641242 0.207783 P\n0.612726 0.358758 0.292217 P\n0.887274 0.358758 0.792217 P\n0.387274 0.641242 0.707783 P\n0.110806 0.857753 0.362416 P\n0.610806 0.142247 0.137584 P\n0.889194 0.142247 0.637584 P\n0.389194 0.857753 0.862416 P\n0.679423 0.740072 0.114047 H\n0.179423 0.259928 0.385953 H\n0.320577 0.259928 0.885953 H\n0.820577 0.740072 0.614047 H\n0.141931 0.728283 0.554372 H\n0.641931 0.271717 0.945628 H\n0.858069 0.271717 0.445628 H\n0.358069 0.728283 0.054372 H\n0.743623 0.815769 0.046236 O\n0.243623 0.184231 0.453764 O\n0.256377 0.184231 0.953764 O\n0.756377 0.815769 0.546236 O\n0.083906 0.206633 0.103164 O\n0.583906 0.793367 0.396836 O\n0.916094 0.793367 0.896836 O\n0.416094 0.206633 0.603164 O\n0.578727 0.575482 0.246607 O\n0.078727 0.424518 0.253393 O\n0.421273 0.424518 0.753393 O\n0.921273 0.575482 0.746607 O\n0.221274 0.697715 0.684597 O\n0.721274 0.302285 0.815403 O\n0.778726 0.302285 0.315403 O\n0.278726 0.697715 0.184597 O\n0.855827 0.484498 0.078313 O\n0.355827 0.515502 0.421687 O\n0.144173 0.515502 0.921687 O\n0.644173 0.484498 0.578313 O\n0.775870 0.096786 0.171016 O\n0.275870 0.903214 0.328984 O\n0.224130 0.903214 0.828984 O\n0.724130 0.096786 0.671016 O\n0.010105 0.034440 0.335977 O\n0.510105 0.965560 0.164023 O\n0.989895 0.965560 0.664023 O\n0.489895 0.034440 0.835977 O\n0.025882 0.753710 0.089290 O\n0.525882 0.246290 0.410710 O\n0.974118 0.246290 0.910710 O\n0.474118 0.753710 0.589290 O\n0.084116 0.712746 0.489761 O\n0.584116 0.287254 0.010239 O\n0.915884 0.287254 0.510239 O\n0.415884 0.712746 0.989761 O\n0.041375 0.729058 0.293907 O\n0.541375 0.270942 0.206093 O\n0.958625 0.270942 0.706093 O\n0.458625 0.729058 0.793907 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Ga-H-O-P",
"density": 2.8466796131090137,
"density_atomic": 0.08448672898133264,
"volume": 757.5154201335077,
"volume_molar": 7.127913262366441,
"formula_full": "Ga4 P12 H8 O40",
"formula_reduced": "GaP3(HO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -452.3811479200001,
"energy_per_atom": -7.068455436250002,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -424.90114792,
"band_gap": 5.04,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.776000Z",
"spacegroup": 14
}
]
}