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{
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{
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{
"id": "mp-1198252",
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"structure_string": "La8 Sb16 Ir12\n1.0\n4.638072 0.000000 0.000000\n0.000000 11.094993 0.000000\n0.000000 0.000000 16.430011\nLa Sb Ir\n8 16 12\ndirect\n0.250000 0.748840 0.505842 La\n0.250000 0.751160 0.005842 La\n0.750000 0.251160 0.494158 La\n0.750000 0.248840 0.994158 La\n0.250000 0.587649 0.750335 La\n0.250000 0.912351 0.250335 La\n0.750000 0.412351 0.249665 La\n0.750000 0.087649 0.749665 La\n0.250000 0.275512 0.651211 Sb\n0.250000 0.224488 0.151211 Sb\n0.750000 0.724488 0.348789 Sb\n0.750000 0.775512 0.848789 Sb\n0.250000 0.884597 0.708096 Sb\n0.250000 0.615403 0.208096 Sb\n0.750000 0.115403 0.291904 Sb\n0.750000 0.384597 0.791904 Sb\n0.250000 0.062299 0.895786 Sb\n0.250000 0.437701 0.395786 Sb\n0.750000 0.937701 0.104214 Sb\n0.750000 0.562299 0.604214 Sb\n0.250000 0.449631 0.931871 Sb\n0.250000 0.050369 0.431871 Sb\n0.750000 0.550369 0.068129 Sb\n0.750000 0.949631 0.568129 Sb\n0.250000 0.465373 0.556571 Ir\n0.250000 0.034627 0.056571 Ir\n0.750000 0.534627 0.443429 Ir\n0.750000 0.965373 0.943429 Ir\n0.250000 0.056805 0.592213 Ir\n0.250000 0.443195 0.092213 Ir\n0.750000 0.943195 0.407787 Ir\n0.750000 0.556805 0.907787 Ir\n0.250000 0.277078 0.819314 Ir\n0.250000 0.222922 0.319314 Ir\n0.750000 0.722922 0.180686 Ir\n0.750000 0.777078 0.680686 Ir\n",
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"formula_full": "La8 Sb16 Ir12",
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{
"id": "mp-1226463",
"created_at": "2022-09-04T14:48:15.149873Z",
"structure_string": "Cr1 H5 O4\n1.0\n3.092893 0.000000 0.000000\n0.000000 4.365478 0.000000\n0.000000 1.157454 5.745653\nCr H O\n1 5 4\ndirect\n0.500000 0.952205 0.543489 Cr\n0.259169 0.369409 0.785828 H\n0.740831 0.369409 0.785828 H\n0.500000 0.946635 0.082061 H\n0.000000 0.425484 0.474924 H\n0.500000 0.581935 0.213924 H\n0.000000 0.672280 0.671628 O\n0.000000 0.233190 0.405025 O\n0.500000 0.202341 0.819743 O\n0.500000 0.798312 0.234617 O\n",
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"formula_full": "Cr1 H5 O4",
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{
"id": "mp-13863",
"created_at": "2022-09-04T14:48:15.152062Z",
"structure_string": "Ba4 Ge4 O12\n1.0\n4.681983 0.000000 0.000000\n0.000000 5.816147 0.000000\n0.000000 0.000000 13.103379\nBa Ge O\n4 4 12\ndirect\n0.276908 0.818348 0.860971 Ba\n0.776908 0.681652 0.139029 Ba\n0.723092 0.318348 0.639029 Ba\n0.223092 0.181652 0.360971 Ba\n0.821312 0.309335 0.923908 Ge\n0.321312 0.190665 0.076092 Ge\n0.178688 0.809335 0.576092 Ge\n0.678688 0.690665 0.423908 Ge\n0.764359 0.604565 0.912447 O\n0.264359 0.895435 0.087553 O\n0.235641 0.104565 0.587553 O\n0.735641 0.395435 0.412447 O\n0.750775 0.120911 0.824014 O\n0.250775 0.379089 0.175986 O\n0.249225 0.620911 0.675986 O\n0.749225 0.879089 0.324014 O\n0.294170 0.717073 0.449248 O\n0.794170 0.782927 0.550752 O\n0.705830 0.217073 0.050752 O\n0.205830 0.282927 0.949248 O\n",
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"formula_full": "Ba4 Ge4 O12",
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{
"id": "mp-1179112",
"created_at": "2022-09-04T14:48:13.549866Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n5.199519 0.000000 0.000000\n0.000000 5.210166 0.000000\n0.000000 0.000000 14.282888\nSr Ru O\n4 4 12\ndirect\n0.499647 0.519483 0.250000 Sr\n0.000353 0.019483 0.250000 Sr\n0.500353 0.480517 0.750000 Sr\n0.999647 0.980517 0.750000 Sr\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.502121 0.018724 0.250000 O\n0.997879 0.518724 0.250000 O\n0.497879 0.981276 0.750000 O\n0.002121 0.481276 0.750000 O\n0.250806 0.750250 0.008741 O\n0.249194 0.250250 0.491259 O\n0.749194 0.249750 0.508741 O\n0.750806 0.749750 0.991259 O\n0.749194 0.249750 0.991259 O\n0.750806 0.749750 0.508741 O\n0.250806 0.750250 0.491259 O\n0.249194 0.250250 0.008741 O\n",
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"formula_full": "Sr4 Ru4 O12",
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{
"id": "mp-1184601",
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"structure_string": "Hf1 Zr1 Ru2\n1.0\n0.000000 3.268358 3.268358\n3.268358 0.000000 3.268358\n3.268358 3.268358 0.000000\nHf Zr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Fe4 Sb8 O16\n1.0\n5.838872 0.000000 0.000000\n0.000000 8.125546 0.000001\n0.000000 -0.000001 8.125546\nFe Sb O\n4 8 16\ndirect\n0.730206 0.000000 0.500000 Fe\n0.769794 0.500000 0.000000 Fe\n0.269794 0.000000 0.500000 Fe\n0.230206 0.500000 0.000000 Fe\n0.000000 0.658242 0.349342 Sb\n0.000000 0.137752 0.164274 Sb\n0.500000 0.164274 0.862248 Sb\n0.000000 0.862248 0.835726 Sb\n0.500000 0.349342 0.341758 Sb\n0.500000 0.650658 0.658242 Sb\n0.000000 0.341758 0.650658 Sb\n0.500000 0.835726 0.137752 Sb\n0.500000 0.369622 0.091726 O\n0.000000 0.607428 0.859655 O\n0.000000 0.908274 0.369622 O\n0.740928 0.832871 0.668303 O\n0.259072 0.832871 0.668303 O\n0.000000 0.392572 0.140345 O\n0.500000 0.859655 0.392572 O\n0.259072 0.167129 0.331697 O\n0.740928 0.167129 0.331697 O\n0.240928 0.331697 0.832871 O\n0.500000 0.630378 0.908274 O\n0.240928 0.668303 0.167129 O\n0.759072 0.331697 0.832871 O\n0.500000 0.140345 0.607428 O\n0.000000 0.091726 0.630378 O\n0.759072 0.668303 0.167129 O\n",
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{
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{
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{
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"id": "mp-23902",
"created_at": "2022-09-04T14:48:08.067888Z",
"structure_string": "P4 H12 O16\n1.0\n4.821734 0.000000 0.000000\n0.000000 5.957783 0.000000\n0.000000 1.350983 11.956591\nP H O\n4 12 16\ndirect\n0.697589 0.210528 0.852947 P\n0.197589 0.789472 0.647053 P\n0.302411 0.789472 0.147053 P\n0.802411 0.210528 0.352947 P\n0.383044 0.487662 0.820127 H\n0.883044 0.512338 0.679873 H\n0.616956 0.512338 0.179873 H\n0.116956 0.487662 0.320127 H\n0.514848 0.874006 0.825461 H\n0.014848 0.125994 0.674539 H\n0.485152 0.125994 0.174539 H\n0.985152 0.874006 0.325461 H\n0.082249 0.274269 0.938734 H\n0.582249 0.725731 0.561266 H\n0.917751 0.725731 0.061266 H\n0.417751 0.274269 0.438734 H\n0.831396 0.280545 0.739910 O\n0.331396 0.719455 0.760090 O\n0.168604 0.719455 0.260090 O\n0.668604 0.280545 0.239910 O\n0.410397 0.330273 0.865190 O\n0.910397 0.669727 0.634810 O\n0.589603 0.669727 0.134810 O\n0.089603 0.330273 0.365190 O\n0.646296 0.951824 0.876009 O\n0.146296 0.048176 0.623991 O\n0.353704 0.048176 0.123991 O\n0.853704 0.951824 0.376009 O\n0.879619 0.272223 0.953439 O\n0.379619 0.727777 0.546561 O\n0.120381 0.727777 0.046561 O\n0.620381 0.272223 0.453439 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 1.8950405619376556,
"density_atomic": 0.09316540491831016,
"volume": 343.47513466032194,
"volume_molar": 6.463923776513792,
"formula_full": "P4 H12 O16",
"formula_reduced": "PH3O4",
"formula_anonymous": "AB3C4",
"energy": -201.70038008,
"energy_per_atom": -6.3031368775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.70838008,
"band_gap": 5.9251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.457000Z",
"spacegroup": 14
}
]
}