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{
"id": "mp-1212810",
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"structure_string": "Zr8 Sn8\n1.0\n5.318409 0.000000 0.000000\n0.000000 5.603907 0.000000\n0.000000 0.000000 12.600791\nZr Sn\n8 8\ndirect\n0.000000 0.677806 0.000000 Zr\n0.000000 0.166790 0.375451 Zr\n0.000000 0.661406 0.500000 Zr\n0.000000 0.166790 0.624549 Zr\n0.500000 0.338594 0.000000 Zr\n0.500000 0.833210 0.124549 Zr\n0.500000 0.322194 0.500000 Zr\n0.500000 0.833210 0.875451 Zr\n0.000000 0.167388 0.122573 Sn\n0.000000 0.659794 0.250254 Sn\n0.000000 0.659794 0.749746 Sn\n0.000000 0.167388 0.877427 Sn\n0.500000 0.340206 0.249746 Sn\n0.500000 0.832612 0.377427 Sn\n0.500000 0.832612 0.622573 Sn\n0.500000 0.340206 0.750254 Sn\n",
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{
"id": "mp-1079676",
"created_at": "2022-09-04T14:46:29.606538Z",
"structure_string": "Li2 Be2 H6\n1.0\n1.939504 4.595343 0.000000\n-1.939504 4.595343 0.000000\n0.000000 0.894203 5.050369\nLi Be H\n2 2 6\ndirect\n0.805991 0.944933 0.366606 Li\n0.055067 0.194009 0.633394 Li\n0.652800 0.899680 0.851360 Be\n0.100320 0.347200 0.148640 Be\n0.863791 0.980075 0.725344 H\n0.019925 0.136209 0.274656 H\n0.616752 0.736653 0.671940 H\n0.263347 0.383248 0.328060 H\n0.736483 0.730376 0.117144 H\n0.269624 0.263517 0.882856 H\n",
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{
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{
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{
"id": "mp-1519368",
"created_at": "2022-09-04T14:46:29.620422Z",
"structure_string": "Ba8 Ce4 Zr4 O24\n1.0\n8.714560 -0.000000 -0.000000\n-0.000000 8.714560 0.000000\n0.000000 0.000000 8.714560\nBa Ce Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.230191 0.271624 0.492866 O\n0.230191 0.728376 0.507134 O\n0.769809 0.271624 0.507134 O\n0.769809 0.728376 0.492866 O\n0.271624 0.492866 0.230191 O\n0.728376 0.507134 0.230191 O\n0.271624 0.507134 0.769809 O\n0.728376 0.492866 0.769809 O\n0.492866 0.230191 0.271624 O\n0.507134 0.230191 0.728376 O\n0.507134 0.769809 0.271624 O\n0.492866 0.769809 0.728376 O\n0.269809 0.228376 0.007134 O\n0.269809 0.771624 0.992866 O\n0.730191 0.228376 0.992866 O\n0.730191 0.771624 0.007134 O\n0.228376 0.007134 0.269809 O\n0.771624 0.992866 0.269809 O\n0.228376 0.992866 0.730191 O\n0.771624 0.007134 0.730191 O\n0.007134 0.269809 0.228376 O\n0.992866 0.269809 0.771624 O\n0.992866 0.730191 0.228376 O\n0.007134 0.730191 0.771624 O\n",
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{
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{
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{
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{
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"structure_string": "Eu5 Ta4 O15\n1.0\n2.851058 -4.938178 0.000000\n2.851058 4.938178 0.000000\n0.000000 0.000000 11.536944\nEu Ta O\n5 4 15\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.230978 Eu\n0.333333 0.666667 0.769022 Eu\n0.666667 0.333333 0.561385 Eu\n0.333333 0.666667 0.438615 Eu\n0.666667 0.333333 0.895520 Ta\n0.333333 0.666667 0.104480 Ta\n0.000000 0.000000 0.680455 Ta\n0.000000 0.000000 0.319545 Ta\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.329386 0.164693 0.802648 O\n0.835307 0.670614 0.802648 O\n0.835307 0.164693 0.802648 O\n0.670614 0.835307 0.197352 O\n0.164693 0.329386 0.197352 O\n0.164693 0.835307 0.197352 O\n0.340634 0.170317 0.395662 O\n0.829683 0.659366 0.395662 O\n0.829683 0.170317 0.395662 O\n0.659366 0.829683 0.604338 O\n0.170317 0.340634 0.604338 O\n0.170317 0.829683 0.604338 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ta",
"O"
],
"chemical_system": "Eu-O-Ta",
"density": 8.810339518858559,
"density_atomic": 0.07387843189408981,
"volume": 324.85800503191206,
"volume_molar": 8.15141930547901,
"formula_full": "Eu5 Ta4 O15",
"formula_reduced": "Eu5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -255.22803769,
"energy_per_atom": -10.634501570416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.92303769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9935896,
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"updated_at": "2021-11-28T01:37:41.382000Z",
"spacegroup": 164
},
{
"id": "mp-1039492",
"created_at": "2022-09-04T14:46:29.642472Z",
"structure_string": "Ce2 Mg4\n1.0\n1.570555 -2.720281 0.000000\n1.570555 2.720281 0.000000\n0.000000 0.000000 17.194201\nCe Mg\n2 4\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.666667 0.333333 0.921014 Mg\n0.666667 0.333333 0.578986 Mg\n0.333333 0.666667 0.421013 Mg\n0.333333 0.666667 0.078986 Mg\n",
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"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 4.266108684407179,
"density_atomic": 0.04083874029625502,
"volume": 146.91932112681278,
"volume_molar": 14.74614720315514,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
"formula_anonymous": "AB2",
"energy": -18.27391754,
"energy_per_atom": -3.0456529233333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.27391754,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.4146873,
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"updated_at": "2021-11-28T01:37:38.404000Z",
"spacegroup": 194
}
]
}