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{
"id": "mp-1023193",
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{
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{
"id": "mp-1017475",
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"structure_string": "La2 Mg12 Bi2\n1.0\n5.084686 0.000000 0.000000\n0.000000 6.621551 0.000000\n0.000000 0.000000 12.621075\nLa Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.314836 La\n0.000000 0.000000 0.814836 La\n0.000000 0.228663 0.069329 Mg\n0.000000 0.771337 0.069329 Mg\n0.000000 0.000000 0.348182 Mg\n0.500000 0.754274 0.430497 Mg\n0.500000 0.245726 0.430497 Mg\n0.500000 0.000000 0.195504 Mg\n0.000000 0.728663 0.569329 Mg\n0.000000 0.271337 0.569329 Mg\n0.000000 0.500000 0.848182 Mg\n0.500000 0.254274 0.930497 Mg\n0.500000 0.745726 0.930497 Mg\n0.500000 0.500000 0.695504 Mg\n0.500000 0.500000 0.141826 Bi\n0.500000 0.000000 0.641826 Bi\n",
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{
"id": "mp-1246690",
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"structure_string": "Sr10 Mn4 N12\n1.0\n6.115964 -0.079455 -0.077301\n-3.519430 5.617445 0.000000\n-2.199020 -1.377726 13.165760\nSr Mn N\n10 4 12\ndirect\n0.132133 0.802889 0.996479 Sr\n0.867867 0.670757 0.503521 Sr\n0.867867 0.197111 0.003521 Sr\n0.132133 0.329243 0.496479 Sr\n0.316648 0.066514 0.719811 Sr\n0.683352 0.749866 0.780189 Sr\n0.683352 0.933486 0.280189 Sr\n0.316648 0.250134 0.219811 Sr\n0.000000 0.383188 0.750000 Sr\n0.000000 0.616812 0.250000 Sr\n0.548006 0.906302 0.569468 Mn\n0.451994 0.358296 0.930532 Mn\n0.451994 0.093698 0.430532 Mn\n0.548006 0.641704 0.069468 Mn\n0.876836 0.987080 0.625266 N\n0.123164 0.110244 0.874734 N\n0.123164 0.012920 0.374734 N\n0.876836 0.889756 0.125266 N\n0.302266 0.696725 0.639716 N\n0.697734 0.394458 0.860284 N\n0.697734 0.303275 0.360284 N\n0.302266 0.605542 0.139716 N\n0.559951 0.206944 0.567640 N\n0.440049 0.646992 0.932360 N\n0.440049 0.793056 0.432360 N\n0.559951 0.353008 0.067640 N\n",
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{
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"created_at": "2022-09-04T14:46:29.003688Z",
"structure_string": "Y2 I6 O22\n1.0\n7.240746 0.000000 0.000000\n2.513219 7.115397 0.000000\n0.600066 1.371862 9.468875\nY I O\n2 6 22\ndirect\n0.738880 0.659952 0.167336 Y\n0.261120 0.340048 0.832664 Y\n0.675728 0.254900 0.482999 I\n0.324272 0.745100 0.517001 I\n0.736710 0.400420 0.853776 I\n0.263290 0.599580 0.146224 I\n0.118493 0.143914 0.200779 I\n0.881507 0.856086 0.799221 I\n0.597747 0.488406 0.356604 O\n0.402253 0.511594 0.643396 O\n0.839054 0.107719 0.361264 O\n0.160946 0.892281 0.638736 O\n0.841205 0.307622 0.591886 O\n0.158795 0.692378 0.408114 O\n0.606706 0.227641 0.859139 O\n0.393294 0.772359 0.140861 O\n0.988235 0.231243 0.872869 O\n0.011765 0.768757 0.127131 O\n0.712761 0.427450 0.042832 O\n0.287239 0.572550 0.957168 O\n0.290482 0.050084 0.347131 O\n0.709518 0.949916 0.652869 O\n0.021786 0.396531 0.228884 O\n0.978214 0.603469 0.771116 O\n0.294752 0.189113 0.064019 O\n0.705248 0.810887 0.935981 O\n0.734881 0.707428 0.404703 O\n0.265119 0.292572 0.595297 O\n0.634629 0.997556 0.200773 O\n0.365371 0.002444 0.799227 O\n",
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{
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"structure_string": "Cs2 Na1 Pr1 F6\n1.0\n0.000000 4.694774 4.694774\n4.694774 0.000000 4.694774\n4.694774 4.694774 0.000000\nCs Na Pr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.753837 0.246163 0.246163 F\n0.246163 0.246163 0.753837 F\n0.246163 0.753837 0.753837 F\n0.246163 0.753837 0.246163 F\n0.753837 0.246163 0.753837 F\n0.753837 0.753837 0.246163 F\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:38:27.684000Z",
"spacegroup": 60
},
{
"id": "mp-1184556",
"created_at": "2022-09-04T14:47:44.082878Z",
"structure_string": "Ge3 H1\n1.0\n0.000000 3.155155 3.155155\n3.155155 0.000000 3.155155\n3.155155 3.155155 0.000000\nGe H\n3 1\ndirect\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 H\n",
"nsites": 4,
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"elements": [
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"H"
],
"chemical_system": "Ge-H",
"density": 5.787062792349932,
"density_atomic": 0.06367484521990849,
"volume": 62.81915544805071,
"volume_molar": 9.457644913312055,
"formula_full": "Ge3 H1",
"formula_reduced": "Ge3H",
"formula_anonymous": "AB3",
"energy": -15.10429418,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:38:20.285000Z",
"spacegroup": 225
},
{
"id": "mp-568512",
"created_at": "2022-09-04T14:48:05.771411Z",
"structure_string": "Ba6 Mg23\n1.0\n0.000000 7.618175 7.618175\n7.618175 0.000000 7.618175\n7.618175 7.618175 0.000000\nBa Mg\n6 23\ndirect\n0.212951 0.787049 0.212951 Ba\n0.212951 0.787049 0.787049 Ba\n0.212951 0.212951 0.787049 Ba\n0.787049 0.212951 0.212951 Ba\n0.787049 0.787049 0.212951 Ba\n0.787049 0.212951 0.787049 Ba\n0.623873 0.623873 0.623873 Mg\n0.176540 0.470380 0.176540 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.823460 0.823460 0.823460 Mg\n0.823460 0.823460 0.529620 Mg\n0.176540 0.176540 0.470380 Mg\n0.623873 0.623873 0.128381 Mg\n0.376127 0.871619 0.376127 Mg\n0.500000 0.500000 0.000000 Mg\n0.128381 0.623873 0.623873 Mg\n0.871619 0.376127 0.376127 Mg\n0.823460 0.529620 0.823460 Mg\n0.176540 0.176540 0.176540 Mg\n0.470380 0.176540 0.176540 Mg\n0.500000 0.000000 0.500000 Mg\n0.623873 0.128381 0.623873 Mg\n0.376127 0.376127 0.376127 Mg\n0.376127 0.376127 0.871619 Mg\n0.500000 0.000000 0.000000 Mg\n0.529620 0.823460 0.823460 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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"elements": [
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],
"chemical_system": "Ba-Mg",
"density": 2.597055465336217,
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"volume": 884.2658030840181,
"volume_molar": 18.36266598422896,
"formula_full": "Ba6 Mg23",
"formula_reduced": "Ba6Mg23",
"formula_anonymous": "A6B23",
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"updated_at": "2021-11-28T01:38:27.141000Z",
"spacegroup": 225
}
]
}