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{
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{
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{
"id": "mp-1195680",
"created_at": "2022-09-04T14:48:28.069795Z",
"structure_string": "Ba14 Ga8 P18\n1.0\n6.769315 0.000000 0.000000\n0.000000 9.934842 0.000000\n0.000000 0.000000 16.797061\nBa Ga P\n14 8 18\ndirect\n0.447662 0.500000 0.783520 Ba\n0.447662 0.500000 0.216480 Ba\n0.552338 0.000000 0.716480 Ba\n0.552338 0.000000 0.283520 Ba\n0.940941 0.279387 0.875172 Ba\n0.940941 0.720613 0.875172 Ba\n0.940941 0.279387 0.124828 Ba\n0.940941 0.720613 0.124828 Ba\n0.059059 0.220613 0.624828 Ba\n0.059059 0.779387 0.624828 Ba\n0.059059 0.220613 0.375172 Ba\n0.059059 0.779387 0.375172 Ba\n0.400443 0.500000 0.500000 Ba\n0.599557 0.000000 0.000000 Ba\n0.767058 0.500000 0.377421 Ga\n0.767058 0.500000 0.622579 Ga\n0.232942 0.000000 0.122579 Ga\n0.232942 0.000000 0.877421 Ga\n0.574620 0.828071 0.500000 Ga\n0.574620 0.171929 0.500000 Ga\n0.425380 0.671929 0.000000 Ga\n0.425380 0.328071 0.000000 Ga\n0.564583 0.291615 0.373957 P\n0.564583 0.708385 0.373957 P\n0.564583 0.291615 0.626043 P\n0.564583 0.708385 0.626043 P\n0.435417 0.208385 0.126043 P\n0.435417 0.791615 0.126043 P\n0.435417 0.208385 0.873957 P\n0.435417 0.791615 0.873957 P\n0.976831 0.500000 0.264590 P\n0.976831 0.500000 0.735410 P\n0.023169 0.000000 0.235410 P\n0.023169 0.000000 0.764590 P\n0.690732 0.500000 0.000000 P\n0.309268 0.000000 0.500000 P\n0.161489 0.500000 0.000000 P\n0.838511 0.000000 0.500000 P\n0.951094 0.500000 0.500000 P\n0.048906 0.000000 0.000000 P\n",
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"formula_full": "Ba14 Ga8 P18",
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{
"id": "mp-1105728",
"created_at": "2022-09-04T14:40:09.529361Z",
"structure_string": "Ba4 Ga8 P8\n1.0\n9.781268 0.000000 0.000000\n0.000000 7.421955 0.000000\n0.000000 3.207662 6.773547\nBa Ga P\n4 8 8\ndirect\n0.398304 0.582313 0.224133 Ba\n0.898304 0.417687 0.275867 Ba\n0.601696 0.417687 0.775867 Ba\n0.101696 0.582313 0.724133 Ba\n0.711902 0.939566 0.126508 Ga\n0.211902 0.060434 0.373492 Ga\n0.288098 0.060434 0.873492 Ga\n0.788098 0.939566 0.626508 Ga\n0.012106 0.939559 0.237914 Ga\n0.512106 0.060441 0.262086 Ga\n0.987894 0.060441 0.762086 Ga\n0.487894 0.939559 0.737914 Ga\n0.112943 0.795628 0.030960 P\n0.612943 0.204372 0.469040 P\n0.887057 0.204372 0.969040 P\n0.387057 0.795628 0.530960 P\n0.321123 0.262256 0.055067 P\n0.821123 0.737744 0.444933 P\n0.678877 0.737744 0.944933 P\n0.178877 0.262256 0.555067 P\n",
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"formula_full": "Ba4 Ga8 P8",
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{
"id": "mp-862682",
"created_at": "2022-09-04T14:46:14.131965Z",
"structure_string": "Ba2 Ga2 O5\n1.0\n3.998199 0.000000 0.000000\n0.000000 3.998199 0.000000\n0.000000 0.000000 8.298288\nBa Ga O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.271258 Ga\n0.500000 0.500000 0.728742 Ga\n0.500000 0.000000 0.229651 O\n0.500000 0.000000 0.770349 O\n0.000000 0.500000 0.229651 O\n0.000000 0.500000 0.770349 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-771132",
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"structure_string": "Ba6 Ga8 O18\n1.0\n7.131163 0.000000 0.000000\n2.216289 8.054345 0.000000\n2.925955 0.095412 9.661953\nBa Ga O\n6 8 18\ndirect\n0.054884 0.055513 0.690734 Ba\n0.181555 0.566518 0.668357 Ba\n0.306128 0.218148 0.964646 Ba\n0.693872 0.781852 0.035354 Ba\n0.818445 0.433482 0.331643 Ba\n0.945116 0.944487 0.309266 Ba\n0.402227 0.174163 0.303162 Ga\n0.340843 0.550352 0.230674 Ga\n0.739356 0.258598 0.060028 Ga\n0.559629 0.190094 0.585206 Ga\n0.440371 0.809906 0.414794 Ga\n0.260644 0.741402 0.939972 Ga\n0.659157 0.449648 0.769326 Ga\n0.597773 0.825837 0.696838 Ga\n0.261046 0.017978 0.391134 O\n0.221090 0.371537 0.267588 O\n0.220898 0.727327 0.131137 O\n0.567373 0.110009 0.121667 O\n0.034410 0.808034 0.878062 O\n0.300518 0.239944 0.698278 O\n0.304339 0.648602 0.399861 O\n0.585465 0.201974 0.394036 O\n0.615286 0.476236 0.133731 O\n0.384714 0.523764 0.866269 O\n0.414535 0.798026 0.605964 O\n0.695661 0.351398 0.600139 O\n0.699482 0.760056 0.301722 O\n0.965590 0.191966 0.121938 O\n0.432627 0.889991 0.878333 O\n0.779102 0.272673 0.868863 O\n0.778910 0.628463 0.732412 O\n0.738954 0.982022 0.608866 O\n",
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{
"id": "mp-778485",
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"structure_string": "Ba8 Ga24 O44\n1.0\n5.161211 0.000000 0.000000\n0.000000 8.932363 0.000000\n0.000000 0.000000 23.223101\nBa Ga O\n8 24 44\ndirect\n0.397711 0.000000 0.140651 Ba\n0.473606 0.500000 0.155169 Ba\n0.973606 0.000000 0.344831 Ba\n0.897711 0.500000 0.359349 Ba\n0.102289 0.500000 0.640651 Ba\n0.026394 0.000000 0.655169 Ba\n0.526394 0.500000 0.844831 Ba\n0.602289 0.000000 0.859349 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.832973 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.167027 0.000000 Ga\n0.994496 0.679413 0.073184 Ga\n0.994496 0.320587 0.073184 Ga\n0.888933 0.206133 0.213514 Ga\n0.888933 0.793867 0.213514 Ga\n0.388933 0.706133 0.286486 Ga\n0.388933 0.293867 0.286486 Ga\n0.494496 0.820587 0.426816 Ga\n0.494496 0.179413 0.426816 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.667027 0.500000 Ga\n0.000000 0.332973 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.505504 0.179413 0.573184 Ga\n0.505504 0.820587 0.573184 Ga\n0.611067 0.706133 0.713514 Ga\n0.611067 0.293867 0.713514 Ga\n0.111067 0.793867 0.786486 Ga\n0.111067 0.206133 0.786486 Ga\n0.005504 0.679413 0.926816 Ga\n0.005504 0.320587 0.926816 Ga\n0.673730 0.000000 0.043959 O\n0.179660 0.843534 0.049221 O\n0.179660 0.156466 0.049221 O\n0.650234 0.663451 0.048371 O\n0.650234 0.336549 0.048371 O\n0.179518 0.500000 0.056207 O\n0.007545 0.323496 0.153666 O\n0.007545 0.676504 0.153666 O\n0.950341 0.000000 0.202342 O\n0.529195 0.235825 0.215747 O\n0.529195 0.764175 0.215747 O\n0.029195 0.735825 0.284253 O\n0.029195 0.264175 0.284253 O\n0.450341 0.500000 0.297658 O\n0.507545 0.823496 0.346334 O\n0.507545 0.176504 0.346334 O\n0.679518 0.000000 0.443793 O\n0.150234 0.836549 0.451629 O\n0.150234 0.163451 0.451629 O\n0.679660 0.343534 0.450779 O\n0.679660 0.656466 0.450779 O\n0.173730 0.500000 0.456041 O\n0.826270 0.500000 0.543959 O\n0.320340 0.656466 0.549221 O\n0.320340 0.343534 0.549221 O\n0.849766 0.836549 0.548371 O\n0.849766 0.163451 0.548371 O\n0.320482 0.000000 0.556207 O\n0.492455 0.176504 0.653666 O\n0.492455 0.823496 0.653666 O\n0.549659 0.500000 0.702342 O\n0.970805 0.264175 0.715747 O\n0.970805 0.735825 0.715747 O\n0.470805 0.764175 0.784253 O\n0.470805 0.235825 0.784253 O\n0.049659 0.000000 0.797658 O\n0.992455 0.323496 0.846334 O\n0.992455 0.676504 0.846334 O\n0.820482 0.500000 0.943793 O\n0.349766 0.663451 0.951629 O\n0.349766 0.336549 0.951629 O\n0.820340 0.843534 0.950779 O\n0.820340 0.156466 0.950779 O\n0.326270 0.000000 0.956041 O\n",
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{
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"id": "mp-850536",
"created_at": "2022-09-04T14:46:14.728401Z",
"structure_string": "Ba2 Ga24 O38\n1.0\n2.944697 -5.100366 0.000000\n2.944697 5.100366 0.000000\n0.000000 0.000000 23.297605\nBa Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749187 Ba\n0.666667 0.333333 0.249187 Ba\n0.169065 0.830935 0.891916 Ga\n0.167436 0.832564 0.608924 Ga\n0.333333 0.666667 0.310540 Ga\n0.167436 0.334873 0.608924 Ga\n0.333333 0.666667 0.472882 Ga\n0.169065 0.338130 0.891916 Ga\n0.000000 0.000000 0.000335 Ga\n0.000000 0.000000 0.500335 Ga\n0.333333 0.666667 0.027568 Ga\n0.000000 0.000000 0.258950 Ga\n0.333333 0.666667 0.188796 Ga\n0.000000 0.000000 0.758950 Ga\n0.665127 0.832564 0.608924 Ga\n0.661870 0.830935 0.891916 Ga\n0.334873 0.167436 0.108924 Ga\n0.338130 0.169065 0.391916 Ga\n0.666667 0.333333 0.810540 Ga\n0.666667 0.333333 0.972882 Ga\n0.666667 0.333333 0.688796 Ga\n0.666667 0.333333 0.527568 Ga\n0.832564 0.665127 0.108924 Ga\n0.830935 0.661870 0.391916 Ga\n0.832564 0.167436 0.108924 Ga\n0.830935 0.169065 0.391916 Ga\n0.155599 0.844401 0.051725 O\n0.154840 0.845160 0.447540 O\n0.006170 0.503085 0.648608 O\n0.006862 0.503431 0.851606 O\n0.182108 0.817892 0.250781 O\n0.333333 0.666667 0.554827 O\n0.000000 0.000000 0.850321 O\n0.155599 0.311198 0.051725 O\n0.000000 0.000000 0.147640 O\n0.000000 0.000000 0.350321 O\n0.154840 0.309679 0.447540 O\n0.000000 0.000000 0.647640 O\n0.333333 0.666667 0.945222 O\n0.182108 0.364215 0.250781 O\n0.496915 0.993830 0.648608 O\n0.496569 0.993138 0.851606 O\n0.635785 0.817892 0.250781 O\n0.311198 0.155599 0.551725 O\n0.309679 0.154840 0.947540 O\n0.496915 0.503085 0.648608 O\n0.496569 0.503431 0.851606 O\n0.503085 0.496915 0.148608 O\n0.503431 0.496569 0.351606 O\n0.688802 0.844401 0.051725 O\n0.690321 0.845160 0.447540 O\n0.364215 0.182108 0.750781 O\n0.503085 0.006170 0.148608 O\n0.666667 0.333333 0.445222 O\n0.844401 0.688802 0.551725 O\n0.666667 0.333333 0.054827 O\n0.845160 0.690321 0.947540 O\n0.817892 0.635785 0.750781 O\n0.503431 0.006862 0.351606 O\n0.817892 0.182108 0.750781 O\n0.993830 0.496915 0.148608 O\n0.993138 0.496569 0.351606 O\n0.844401 0.155599 0.551725 O\n0.845160 0.154840 0.947540 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-O",
"density": 6.064903053600739,
"density_atomic": 0.09145274481531,
"volume": 699.8149714286742,
"volume_molar": 6.58497541234196,
"formula_full": "Ba2 Ga24 O38",
"formula_reduced": "BaGa12O19",
"formula_anonymous": "AB12C19",
"energy": -413.99408427,
"energy_per_atom": -6.46865756671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.88808427,
"band_gap": 1.9291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.427000Z",
"spacegroup": 186
}
]
}