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{
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"structure_string": "K4 Sr1 U3 O12\n1.0\n-4.387739 4.387739 4.387739\n4.387739 -4.387739 4.387739\n4.387739 4.387739 -4.387739\nK Sr U O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.278261 0.000000 0.278261 O\n0.000000 0.278261 0.278261 O\n0.500000 0.250000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.721739 0.721739 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.721739 0.000000 0.721739 O\n0.721739 0.721739 0.000000 O\n0.278261 0.278261 0.000000 O\n",
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{
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"spacegroup": 229
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{
"id": "mp-1228077",
"created_at": "2022-09-04T14:47:16.211060Z",
"structure_string": "Ba4 Na1 Ir3 O12\n1.0\n-4.143946 4.143946 4.143946\n4.143946 -4.143946 4.143946\n4.143946 4.143946 -4.143946\nBa Na Ir O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.250000 0.750000 0.500000 O\n0.729931 0.729931 0.000000 O\n0.270069 0.270069 0.000000 O\n0.750000 0.250000 0.500000 O\n0.270069 0.000000 0.270069 O\n0.729931 0.000000 0.729931 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.000000 0.729931 0.729931 O\n0.500000 0.250000 0.750000 O\n0.000000 0.270069 0.270069 O\n",
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"density": 7.822700405383992,
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"formula_full": "Ba4 Na1 Ir3 O12",
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{
"id": "mp-1147534",
"created_at": "2022-09-04T14:47:17.161040Z",
"structure_string": "La4 Cu3 Se1 O12\n1.0\n-3.913434 3.913434 3.913434\n3.913434 -3.913434 3.913434\n3.913434 3.913434 -3.913434\nLa Cu Se O\n4 3 1 12\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.500000 0.750000 O\n0.233299 0.233299 0.000000 O\n0.000000 0.766701 0.766701 O\n0.000000 0.233299 0.233299 O\n0.233299 0.000000 0.233299 O\n0.766701 0.766701 0.000000 O\n0.766701 0.000000 0.766701 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 239.73642948412333,
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"formula_full": "La4 Cu3 Se1 O12",
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{
"id": "mp-1191707",
"created_at": "2022-09-04T14:47:17.389905Z",
"structure_string": "Lu6 Si4 Ni12\n1.0\n-4.310631 4.310631 4.310631\n4.310631 -4.310631 4.310631\n4.310631 4.310631 -4.310631\nLu Si Ni\n6 4 12\ndirect\n0.716900 0.716900 0.000000 Lu\n0.283100 0.000000 0.283100 Lu\n0.000000 0.283100 0.283100 Lu\n0.283100 0.283100 0.000000 Lu\n0.716900 0.000000 0.716900 Lu\n0.000000 0.716900 0.716900 Lu\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.331608 0.331608 0.663216 Ni\n0.668392 0.000000 0.331608 Ni\n0.000000 0.668392 0.331608 Ni\n0.668392 0.331608 0.000000 Ni\n0.331608 0.663216 0.331608 Ni\n0.000000 0.331608 0.668392 Ni\n0.331608 0.668392 0.000000 Ni\n0.331608 0.000000 0.668392 Ni\n0.663216 0.331608 0.331608 Ni\n0.668392 0.668392 0.336784 Ni\n0.668392 0.336784 0.668392 Ni\n0.336784 0.668392 0.668392 Ni\n",
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"formula_full": "Lu6 Si4 Ni12",
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{
"id": "mp-1208365",
"created_at": "2022-09-04T14:47:21.017358Z",
"structure_string": "Th6 Mn1 Br15\n1.0\n-5.868810 5.868810 5.868810\n5.868810 -5.868810 5.868810\n5.868810 5.868810 -5.868810\nTh Mn Br\n6 1 15\ndirect\n0.000000 0.238195 0.238195 Th\n0.000000 0.761805 0.761805 Th\n0.238195 0.000000 0.238195 Th\n0.761805 0.000000 0.761805 Th\n0.238195 0.238195 0.000000 Th\n0.761805 0.761805 0.000000 Th\n0.000000 0.000000 0.000000 Mn\n0.498541 0.249271 0.249271 Br\n0.501459 0.750729 0.750729 Br\n0.000000 0.249271 0.750729 Br\n0.000000 0.750729 0.249271 Br\n0.249271 0.498541 0.249271 Br\n0.750729 0.000000 0.249271 Br\n0.750729 0.501459 0.750729 Br\n0.249271 0.000000 0.750729 Br\n0.249271 0.249271 0.498541 Br\n0.750729 0.750729 0.501459 Br\n0.750729 0.249271 0.000000 Br\n0.249271 0.750729 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
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"formula_full": "Th6 Mn1 Br15",
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{
"id": "mp-1189490",
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"structure_string": "U4 Ge6 Os7\n1.0\n-4.170730 4.170730 4.170730\n4.170730 -4.170730 4.170730\n4.170730 4.170730 -4.170730\nU Ge Os\n4 6 7\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.692180 0.692180 0.000000 Ge\n0.307820 0.000000 0.307820 Ge\n0.000000 0.307820 0.307820 Ge\n0.307820 0.307820 0.000000 Ge\n0.692180 0.000000 0.692180 Ge\n0.000000 0.692180 0.692180 Ge\n0.750000 0.250000 0.500000 Os\n0.750000 0.500000 0.250000 Os\n0.500000 0.250000 0.750000 Os\n0.250000 0.500000 0.750000 Os\n0.250000 0.750000 0.500000 Os\n0.500000 0.750000 0.250000 Os\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-1227923",
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"structure_string": "Ba1 La3 Mn4 O12\n1.0\n3.950554 3.946924 3.946940\n-3.950541 3.946858 3.946993\n-3.950606 -3.946959 3.947028\nBa La Mn O\n1 3 4 12\ndirect\n0.999998 0.000000 0.000000 Ba\n0.500002 0.000002 0.500000 La\n0.000003 0.500004 0.500003 La\n0.500002 0.499999 0.999997 La\n0.500002 0.499997 0.500002 Mn\n0.500000 0.000000 0.000003 Mn\n0.999999 0.000002 0.499999 Mn\n0.000001 0.499995 0.000002 Mn\n0.257236 0.742764 0.514505 O\n0.257253 0.257260 0.999998 O\n0.742760 0.257236 0.485492 O\n0.742745 0.742740 0.000001 O\n0.257280 0.485528 0.257238 O\n0.257219 0.999964 0.742745 O\n0.742781 0.000037 0.257252 O\n0.742719 0.514472 0.742762 O\n0.485529 0.257288 0.742754 O\n0.514468 0.742715 0.257245 O\n0.000037 0.742784 0.742747 O\n0.999965 0.257214 0.257255 O\n",
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{
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"structure_string": "Sc4 Si6 Ir7\n1.0\n-4.036266 4.036266 4.036266\n4.036266 -4.036266 4.036266\n4.036266 4.036266 -4.036266\nSc Si Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.682650 0.682650 0.000000 Si\n0.317350 0.000000 0.317350 Si\n0.000000 0.317350 0.317350 Si\n0.317350 0.317350 0.000000 Si\n0.682650 0.000000 0.682650 Si\n0.000000 0.682650 0.682650 Si\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "U4 Ga12 Rh1\n1.0\n-4.308934 4.308934 4.308934\n4.308934 -4.308934 4.308934\n4.308934 4.308934 -4.308934\nU Ga Rh\n4 12 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Ga\n0.000000 0.708881 0.708881 Ga\n0.291119 0.000000 0.291119 Ga\n0.500000 0.250000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.250000 0.500000 0.750000 Ga\n0.708881 0.000000 0.708881 Ga\n0.500000 0.750000 0.250000 Ga\n0.708881 0.708881 0.000000 Ga\n0.291119 0.291119 0.000000 Ga\n0.000000 0.291119 0.291119 Ga\n0.000000 0.000000 0.000000 Rh\n",
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{
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"energy_uncorrected": -1.10082171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.452000Z",
"spacegroup": 229
},
{
"id": "mp-1210663",
"created_at": "2022-09-04T14:47:28.008284Z",
"structure_string": "Mg14 Ir6\n1.0\n-4.634579 4.634579 4.634579\n4.634579 -4.634579 4.634579\n4.634579 4.634579 -4.634579\nMg Ir\n14 6\ndirect\n0.500000 0.750000 0.250000 Mg\n0.500000 0.250000 0.750000 Mg\n0.250000 0.500000 0.750000 Mg\n0.750000 0.500000 0.250000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.310713 0.310713 0.310713 Mg\n0.689287 0.689287 0.689287 Mg\n0.000000 0.000000 0.689287 Mg\n0.000000 0.689287 0.000000 Mg\n0.000000 0.000000 0.310713 Mg\n0.000000 0.310713 0.000000 Mg\n0.689287 0.000000 0.000000 Mg\n0.310713 0.000000 0.000000 Mg\n0.000000 0.352174 0.352174 Ir\n0.000000 0.647826 0.647826 Ir\n0.352174 0.000000 0.352174 Ir\n0.647826 0.000000 0.647826 Ir\n0.352174 0.352174 0.000000 Ir\n0.647826 0.647826 0.000000 Ir\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 6.228513370955412,
"density_atomic": 0.05022721938868415,
"volume": 398.19046810514584,
"volume_molar": 11.989795241097394,
"formula_full": "Mg14 Ir6",
"formula_reduced": "Mg7Ir3",
"formula_anonymous": "A3B7",
"energy": -80.14242958,
"energy_per_atom": -4.007121479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.14242958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.033000Z",
"spacegroup": 229
}
]
}