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{
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{
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{
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"structure_string": "Mg12 Cd2 B2\n1.0\n4.806222 0.000000 0.000000\n0.000000 6.142380 0.000000\n0.000000 0.000000 11.056105\nMg Cd B\n12 2 2\ndirect\n0.000000 0.272703 0.101980 Mg\n0.000000 0.727297 0.101980 Mg\n0.000000 0.000000 0.337436 Mg\n0.500000 0.750831 0.422083 Mg\n0.500000 0.249169 0.422083 Mg\n0.500000 0.000000 0.167202 Mg\n0.000000 0.772703 0.601980 Mg\n0.000000 0.227297 0.601980 Mg\n0.000000 0.500000 0.837436 Mg\n0.500000 0.250831 0.922083 Mg\n0.500000 0.749169 0.922083 Mg\n0.500000 0.500000 0.667202 Mg\n0.000000 0.500000 0.351700 Cd\n0.000000 0.000000 0.851700 Cd\n0.500000 0.500000 0.095536 B\n0.500000 0.000000 0.595536 B\n",
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{
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"structure_string": "Mg12 W2 C2\n1.0\n4.832070 0.000000 0.000000\n0.000000 5.423086 0.000000\n0.000000 0.000000 10.748750\nMg W C\n12 2 2\ndirect\n0.500000 0.248763 0.430868 Mg\n0.500000 0.751237 0.430868 Mg\n0.000000 0.756723 0.078627 Mg\n0.000000 0.243277 0.078627 Mg\n0.000000 0.000000 0.324506 Mg\n0.000000 0.500000 0.306074 Mg\n0.500000 0.748763 0.930868 Mg\n0.500000 0.251237 0.930868 Mg\n0.000000 0.256723 0.578627 Mg\n0.000000 0.743277 0.578627 Mg\n0.000000 0.500000 0.824506 Mg\n0.000000 0.000000 0.806074 Mg\n0.500000 0.000000 0.181485 W\n0.500000 0.500000 0.681485 W\n0.500000 0.500000 0.168941 C\n0.500000 0.000000 0.668941 C\n",
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{
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"structure_string": "Mg12 Cd2 Ga2\n1.0\n5.083510 0.000000 0.000000\n0.000000 6.240827 0.000000\n0.000000 0.000000 10.931830\nMg Cd Ga\n12 2 2\ndirect\n0.000000 0.746364 0.086201 Mg\n0.000000 0.253636 0.086201 Mg\n0.000000 0.000000 0.333041 Mg\n0.500000 0.250779 0.415134 Mg\n0.500000 0.749221 0.415134 Mg\n0.500000 0.000000 0.167029 Mg\n0.000000 0.246364 0.586201 Mg\n0.000000 0.753636 0.586201 Mg\n0.000000 0.500000 0.833041 Mg\n0.500000 0.750779 0.915134 Mg\n0.500000 0.249221 0.915134 Mg\n0.500000 0.500000 0.667029 Mg\n0.000000 0.500000 0.336861 Cd\n0.000000 0.000000 0.836861 Cd\n0.500000 0.500000 0.160399 Ga\n0.500000 0.000000 0.660399 Ga\n",
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{
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"structure_string": "Mg12 B2 W2\n1.0\n4.508611 0.000000 0.000000\n0.000000 5.927296 0.000000\n0.000000 0.000000 11.436559\nMg B W\n12 2 2\ndirect\n0.000000 0.741080 0.075395 Mg\n0.000000 0.258920 0.075395 Mg\n0.000000 0.000000 0.326381 Mg\n0.500000 0.262745 0.409330 Mg\n0.500000 0.737255 0.409330 Mg\n0.500000 0.000000 0.174132 Mg\n0.000000 0.241080 0.575395 Mg\n0.000000 0.758920 0.575395 Mg\n0.000000 0.500000 0.826381 Mg\n0.500000 0.762745 0.909330 Mg\n0.500000 0.237255 0.909330 Mg\n0.500000 0.500000 0.674132 Mg\n0.500000 0.500000 0.240632 B\n0.500000 0.000000 0.740632 B\n0.000000 0.500000 0.289405 W\n0.000000 0.000000 0.789405 W\n",
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"structure_string": "Mg12 B2 W2\n1.0\n4.795652 0.000000 0.000000\n0.000000 5.512793 0.000000\n0.000000 0.000000 10.767373\nMg B W\n12 2 2\ndirect\n0.500000 0.249311 0.427868 Mg\n0.500000 0.750689 0.427868 Mg\n0.000000 0.755867 0.080811 Mg\n0.000000 0.244133 0.080811 Mg\n0.000000 0.000000 0.323747 Mg\n0.000000 0.500000 0.310572 Mg\n0.500000 0.749311 0.927868 Mg\n0.500000 0.250689 0.927868 Mg\n0.000000 0.255867 0.580811 Mg\n0.000000 0.744133 0.580811 Mg\n0.000000 0.500000 0.823747 Mg\n0.000000 0.000000 0.810572 Mg\n0.500000 0.500000 0.167945 B\n0.500000 0.000000 0.667945 B\n0.500000 0.000000 0.180375 W\n0.500000 0.500000 0.680375 W\n",
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{
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{
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{
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"structure_string": "Rb2 Mg12 Bi2\n1.0\n5.353648 0.000000 0.000000\n0.000000 6.841226 0.000000\n0.000000 0.000000 12.357755\nRb Mg Bi\n2 12 2\ndirect\n0.500000 0.000000 0.167229 Rb\n0.500000 0.500000 0.667229 Rb\n0.500000 0.244904 0.416543 Mg\n0.500000 0.755096 0.416543 Mg\n0.000000 0.735957 0.075821 Mg\n0.000000 0.264043 0.075821 Mg\n0.000000 0.000000 0.346787 Mg\n0.000000 0.500000 0.338447 Mg\n0.500000 0.744904 0.916543 Mg\n0.500000 0.255096 0.916543 Mg\n0.000000 0.235957 0.575821 Mg\n0.000000 0.764043 0.575821 Mg\n0.000000 0.500000 0.846787 Mg\n0.000000 0.000000 0.838447 Mg\n0.500000 0.500000 0.162806 Bi\n0.500000 0.000000 0.662806 Bi\n",
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"id": "mp-1017066",
"created_at": "2022-09-04T14:40:33.644611Z",
"structure_string": "Rb2 Hf2 Mg12\n1.0\n4.608142 0.000000 0.000000\n0.000000 9.660410 0.000000\n0.000000 0.000000 9.697348\nRb Hf Mg\n2 2 12\ndirect\n0.500000 0.369998 0.500000 Rb\n0.500000 0.869998 0.000000 Rb\n0.500000 0.875081 0.500000 Hf\n0.500000 0.375081 0.000000 Hf\n0.500000 0.124321 0.243843 Mg\n0.500000 0.124321 0.756157 Mg\n0.000000 0.877733 0.281708 Mg\n0.000000 0.877733 0.718292 Mg\n0.000000 0.093519 0.500000 Mg\n0.000000 0.657297 0.500000 Mg\n0.500000 0.624321 0.743843 Mg\n0.500000 0.624321 0.256157 Mg\n0.000000 0.377733 0.781708 Mg\n0.000000 0.377733 0.218292 Mg\n0.000000 0.593519 0.000000 Mg\n0.000000 0.157297 0.000000 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Rb",
"density": 3.1525626397488624,
"density_atomic": 0.03706342839458996,
"volume": 431.6923903978476,
"volume_molar": 16.248202124979443,
"formula_full": "Rb2 Hf2 Mg12",
"formula_reduced": "RbHfMg6",
"formula_anonymous": "ABC6",
"energy": -36.2241239,
"energy_per_atom": -2.26400774375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.2241239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.635000Z",
"spacegroup": 38
}
]
}