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{
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{
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{
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"structure_string": "V8 P8 O40\n1.0\n9.011181 0.000000 0.000000\n0.000000 5.105995 0.000000\n0.000000 0.119149 17.799505\nV P O\n8 8 40\ndirect\n0.613918 0.499701 0.876284 V\n0.080908 0.915614 0.865141 V\n0.580908 0.084386 0.634859 V\n0.113918 0.500299 0.623716 V\n0.886082 0.499701 0.376284 V\n0.419092 0.915614 0.365141 V\n0.919092 0.084386 0.134859 V\n0.386082 0.500299 0.123716 V\n0.767657 0.999136 0.967459 P\n0.418141 0.000451 0.802635 P\n0.918141 0.999549 0.697365 P\n0.267657 0.000864 0.532541 P\n0.732343 0.999136 0.467459 P\n0.081859 0.000451 0.302635 P\n0.581859 0.999549 0.197365 P\n0.232343 0.000864 0.032541 P\n0.204981 0.010916 0.947241 O\n0.677955 0.752292 0.947803 O\n0.676845 0.247243 0.948987 O\n0.916521 0.009851 0.925139 O\n0.081910 0.602596 0.868105 O\n0.474735 0.752958 0.843184 O\n0.476183 0.246437 0.842404 O\n0.741170 0.500340 0.813978 O\n0.247156 0.004134 0.803459 O\n0.965345 0.004247 0.780425 O\n0.465345 0.995753 0.719575 O\n0.747156 0.995866 0.696541 O\n0.241170 0.499660 0.686022 O\n0.974735 0.247042 0.656816 O\n0.976183 0.753563 0.657596 O\n0.581910 0.397404 0.631895 O\n0.416521 0.990149 0.574861 O\n0.176845 0.752757 0.551013 O\n0.177955 0.247708 0.552197 O\n0.704981 0.989084 0.552759 O\n0.295019 0.010916 0.447241 O\n0.822045 0.752292 0.447803 O\n0.823155 0.247243 0.448987 O\n0.583479 0.009851 0.425139 O\n0.418090 0.602596 0.368105 O\n0.025265 0.752958 0.343184 O\n0.023817 0.246437 0.342404 O\n0.758830 0.500340 0.313978 O\n0.252844 0.004134 0.303459 O\n0.534655 0.004247 0.280425 O\n0.034655 0.995753 0.219575 O\n0.752844 0.995866 0.196541 O\n0.258830 0.499660 0.186022 O\n0.523817 0.753563 0.157596 O\n0.525265 0.247042 0.156816 O\n0.918090 0.397404 0.131895 O\n0.083479 0.990149 0.074861 O\n0.323155 0.752757 0.051013 O\n0.322045 0.247708 0.052197 O\n0.795019 0.989084 0.052759 O\n",
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{
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{
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"id": "mp-1228143",
"created_at": "2022-09-04T14:39:38.266578Z",
"structure_string": "Ca8 Be6 Al2 Si18 H4 O56\n1.0\n0.000000 -5.025769 -0.029255\n-11.738609 -2.512884 -0.014627\n0.000000 -0.113873 -19.655033\nCa Be Al Si H O\n8 6 2 18 4 56\ndirect\n0.672489 0.167118 0.652483 Ca\n0.160393 0.167118 0.347517 Ca\n0.655165 0.164008 0.845509 Ca\n0.180828 0.164008 0.154491 Ca\n0.327511 0.832882 0.347517 Ca\n0.839607 0.832882 0.652483 Ca\n0.344835 0.835992 0.154491 Ca\n0.819172 0.835992 0.845509 Ca\n0.052834 0.247701 0.750171 Be\n0.699466 0.247701 0.249829 Be\n0.947166 0.752299 0.249829 Be\n0.300534 0.752299 0.750171 Be\n0.301463 0.000000 0.899907 Be\n0.698537 0.000000 0.100093 Be\n0.404874 0.190251 0.500000 Al\n0.595126 0.809749 0.500000 Al\n0.829721 0.340557 0.500000 Si\n0.831400 0.337199 0.000000 Si\n0.170279 0.659443 0.500000 Si\n0.168600 0.662801 0.000000 Si\n0.223217 0.000000 0.754036 Si\n0.776783 0.000000 0.245964 Si\n0.923416 0.427535 0.643512 Si\n0.649048 0.427535 0.356488 Si\n0.921294 0.426885 0.855724 Si\n0.651821 0.426885 0.144276 Si\n0.076584 0.572465 0.356488 Si\n0.350952 0.572465 0.643512 Si\n0.078706 0.573115 0.144276 Si\n0.348179 0.573115 0.855724 Si\n0.409314 0.181372 0.000000 Si\n0.590686 0.818628 0.000000 Si\n0.275855 0.000000 0.606265 Si\n0.724145 0.000000 0.393735 Si\n0.397529 0.322775 0.749400 H\n0.279695 0.322775 0.250600 H\n0.602471 0.677225 0.250600 H\n0.720305 0.677225 0.749400 H\n0.923830 0.416890 0.560202 O\n0.659280 0.416890 0.439798 O\n0.912108 0.414059 0.938718 O\n0.673832 0.414059 0.061282 O\n0.076170 0.583110 0.439798 O\n0.340720 0.583110 0.560202 O\n0.087892 0.585941 0.061282 O\n0.326168 0.585941 0.938718 O\n0.382201 0.243063 0.749955 O\n0.374737 0.243063 0.250045 O\n0.617799 0.756937 0.250045 O\n0.625263 0.756937 0.749955 O\n0.958832 0.000000 0.613708 O\n0.041168 0.000000 0.386292 O\n0.985429 0.000000 0.882310 O\n0.014571 0.000000 0.117690 O\n0.421630 0.000000 0.684273 O\n0.578370 0.000000 0.315727 O\n0.424983 0.000000 0.819176 O\n0.575017 0.000000 0.180824 O\n0.343574 0.115268 0.572871 O\n0.541158 0.115268 0.427129 O\n0.355571 0.114907 0.932581 O\n0.529522 0.114907 0.067419 O\n0.656426 0.884732 0.427129 O\n0.458842 0.884732 0.572871 O\n0.644429 0.885093 0.067419 O\n0.470478 0.885093 0.932581 O\n0.909061 0.308619 0.680691 O\n0.782321 0.308619 0.319309 O\n0.904884 0.307992 0.819921 O\n0.787124 0.307992 0.180079 O\n0.090939 0.691381 0.319309 O\n0.217679 0.691381 0.680691 O\n0.095116 0.692008 0.180079 O\n0.212876 0.692008 0.819921 O\n0.203748 0.467104 0.665670 O\n0.329148 0.467104 0.334330 O\n0.205572 0.466212 0.835263 O\n0.328216 0.466212 0.164737 O\n0.796252 0.532896 0.334330 O\n0.670852 0.532896 0.665670 O\n0.794428 0.533788 0.164737 O\n0.671784 0.533788 0.835263 O\n0.983927 0.116519 0.751056 O\n0.899554 0.116519 0.248944 O\n0.016073 0.883481 0.248944 O\n0.100446 0.883481 0.751056 O\n0.637882 0.262769 0.537125 O\n0.099349 0.262769 0.462875 O\n0.624311 0.259718 0.969398 O\n0.115971 0.259718 0.030602 O\n0.362118 0.737231 0.462875 O\n0.900651 0.737231 0.537125 O\n0.375689 0.740282 0.030602 O\n0.884029 0.740282 0.969398 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Ca",
"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-Ca-H-O-Si",
"density": 2.6267386433409725,
"density_atomic": 0.08106801938567287,
"volume": 1159.5201253505966,
"volume_molar": 7.4285036265044,
"formula_full": "Ca8 Be6 Al2 Si18 H4 O56",
"formula_reduced": "Ca4Be3AlSi9(HO14)2",
"formula_anonymous": "AB2C3D4E9F28",
"energy": -731.6370981499999,
"energy_per_atom": -7.7833733845744675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -693.16509815,
"band_gap": 0.629,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.606000Z",
"spacegroup": 12
}
]
}