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{
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{
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"spacegroup": 38
},
{
"id": "mp-1016330",
"created_at": "2022-09-04T14:40:26.665487Z",
"structure_string": "Sr1 Mg6 W1\n1.0\n6.489602 0.000000 0.000000\n0.000000 6.489602 0.000000\n0.000000 0.000000 4.416497\nSr Mg W\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.217396 0.782604 0.000000 Mg\n0.782604 0.217396 0.000000 Mg\n0.217396 0.217396 0.000000 Mg\n0.782604 0.782604 0.000000 Mg\n0.000000 0.000000 0.500000 W\n",
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"spacegroup": 123
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{
"id": "mp-1022677",
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"structure_string": "Sr2 Mg12 Zn2\n1.0\n5.089695 0.000000 0.000000\n0.000000 6.231932 0.000000\n0.000000 0.000000 12.968382\nSr Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.197000 Sr\n0.500000 0.000000 0.697000 Sr\n0.500000 0.242983 0.435602 Mg\n0.500000 0.757017 0.435602 Mg\n0.000000 0.753879 0.073367 Mg\n0.000000 0.246121 0.073367 Mg\n0.000000 0.000000 0.301946 Mg\n0.000000 0.500000 0.363464 Mg\n0.500000 0.742983 0.935602 Mg\n0.500000 0.257017 0.935602 Mg\n0.000000 0.253879 0.573367 Mg\n0.000000 0.746121 0.573367 Mg\n0.000000 0.500000 0.801946 Mg\n0.000000 0.000000 0.863464 Mg\n0.500000 0.000000 0.119647 Zn\n0.500000 0.500000 0.619647 Zn\n",
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{
"id": "mp-1022658",
"created_at": "2022-09-04T14:43:06.726419Z",
"structure_string": "Sr2 Mg12 Zn2\n1.0\n5.123369 0.000000 0.000000\n0.000000 6.760170 0.000000\n0.000000 0.000000 11.684003\nSr Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.174424 Sr\n0.500000 0.000000 0.674424 Sr\n0.000000 0.230314 0.072073 Mg\n0.000000 0.769686 0.072073 Mg\n0.000000 0.500000 0.830781 Mg\n0.500000 0.239894 0.920848 Mg\n0.500000 0.760106 0.920848 Mg\n0.500000 0.500000 0.662490 Mg\n0.000000 0.730314 0.572073 Mg\n0.000000 0.269686 0.572073 Mg\n0.000000 0.000000 0.330781 Mg\n0.500000 0.739894 0.420848 Mg\n0.500000 0.260106 0.420848 Mg\n0.500000 0.000000 0.162490 Mg\n0.000000 0.500000 0.346464 Zn\n0.000000 0.000000 0.846464 Zn\n",
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{
"id": "mp-1032034",
"created_at": "2022-09-04T14:44:14.322997Z",
"structure_string": "Sr1 Mg6 Zn1 O8\n1.0\n8.736203 0.000000 0.000000\n0.000000 4.491509 0.000000\n0.000000 0.000000 4.491509\nSr Mg Zn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260272 -0.000000 0.500000 Mg\n0.739728 0.000000 0.500000 Mg\n0.260272 0.500000 -0.000000 Mg\n0.739728 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.254457 -0.000000 0.000000 O\n0.745543 0.000000 -0.000000 O\n0.272925 0.500000 0.500000 O\n0.727075 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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{
"id": "mp-1032029",
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"structure_string": "Sr1 Mg6 Zn1 O8\n1.0\n8.670666 0.000000 0.000000\n-0.000000 4.519815 0.000000\n0.000000 0.000000 4.519815\nSr Mg Zn O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237957 -0.000000 0.500000 Mg\n0.762043 0.000000 0.500000 Mg\n0.237957 0.500000 -0.000000 Mg\n0.762043 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Zn\n0.227763 0.000000 -0.000000 O\n0.772237 -0.000000 0.000000 O\n0.248324 0.500000 0.500000 O\n0.751676 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-1022492",
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"structure_string": "Sr2 Mg12 Zr2\n1.0\n5.275481 0.000000 0.000000\n0.000000 6.952156 0.000000\n0.000000 0.000000 11.214169\nSr Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.143991 Sr\n0.500000 0.000000 0.643991 Sr\n0.000000 0.229982 0.091893 Mg\n0.000000 0.770018 0.091893 Mg\n0.000000 0.500000 0.851572 Mg\n0.500000 0.229316 0.903314 Mg\n0.500000 0.770684 0.903314 Mg\n0.500000 0.500000 0.659958 Mg\n0.000000 0.729982 0.591893 Mg\n0.000000 0.270018 0.591893 Mg\n0.000000 0.000000 0.351572 Mg\n0.500000 0.729316 0.403314 Mg\n0.500000 0.270684 0.403314 Mg\n0.500000 0.000000 0.159958 Mg\n0.000000 0.500000 0.354064 Zr\n0.000000 0.000000 0.854064 Zr\n",
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{
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{
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{
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{
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"chemical_system": "B-Mg-O-Sr",
"density": 3.3704562355507806,
"density_atomic": 0.08554501973658245,
"volume": 420.8310444121035,
"volume_molar": 7.039732737854164,
"formula_full": "Sr4 Mg4 B8 O20",
"formula_reduced": "SrMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -277.94358891,
"energy_per_atom": -7.720655247500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.20358891,
"band_gap": 4.6961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.868000Z",
"spacegroup": 14
}
]
}