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{
"id": "mp-9703",
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{
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{
"id": "mp-767114",
"created_at": "2022-09-04T14:47:44.872910Z",
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{
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"created_at": "2022-09-04T14:43:07.296368Z",
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{
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"structure_string": "Mg2 Al6\n1.0\n2.909224 -5.038924 0.000000\n2.909224 5.038924 0.000000\n0.000000 0.000000 4.881939\nMg Al\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.161930 0.323860 0.250000 Al\n0.676140 0.838070 0.250000 Al\n0.161930 0.838070 0.250000 Al\n0.323860 0.161930 0.750000 Al\n0.838070 0.161930 0.750000 Al\n0.838070 0.676140 0.750000 Al\n",
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{
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{
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{
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{
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{
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{
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"total_magnetization": 0.0001543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.107000Z",
"spacegroup": 160
},
{
"id": "mp-706642",
"created_at": "2022-09-04T14:40:41.597457Z",
"structure_string": "H12 Cl4 O20\n1.0\n6.941559 0.000000 0.000000\n0.000000 8.141117 0.000000\n0.000000 0.000000 9.747288\nH Cl O\n12 4 20\ndirect\n0.640353 0.214094 0.091268 H\n0.859647 0.285906 0.591268 H\n0.140353 0.785906 0.908732 H\n0.359647 0.714094 0.408732 H\n0.359647 0.785906 0.908732 H\n0.140353 0.714094 0.408732 H\n0.859647 0.214094 0.091268 H\n0.640353 0.285906 0.591268 H\n0.750000 0.833746 0.386456 H\n0.750000 0.666254 0.886456 H\n0.250000 0.166254 0.613544 H\n0.250000 0.333746 0.113544 H\n0.250000 0.250550 0.906496 Cl\n0.250000 0.249450 0.406496 Cl\n0.750000 0.749450 0.093504 Cl\n0.750000 0.750550 0.593504 Cl\n0.250000 0.345886 0.783453 O\n0.250000 0.154114 0.283453 O\n0.750000 0.654114 0.216547 O\n0.750000 0.845886 0.716547 O\n0.250000 0.396151 0.026084 O\n0.250000 0.103849 0.526084 O\n0.750000 0.603849 0.973916 O\n0.750000 0.896151 0.473916 O\n0.077086 0.158256 0.928016 O\n0.422914 0.341744 0.428016 O\n0.577086 0.841744 0.071984 O\n0.922914 0.658256 0.571984 O\n0.922914 0.841744 0.071984 O\n0.577086 0.658256 0.571984 O\n0.422914 0.158256 0.928016 O\n0.077086 0.341744 0.428016 O\n0.750000 0.225704 0.152849 O\n0.750000 0.274296 0.652849 O\n0.250000 0.774296 0.847151 O\n0.250000 0.725704 0.347151 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.4285869114073984,
"density_atomic": 0.06535482965119095,
"volume": 550.8391681554016,
"volume_molar": 9.214530574314272,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy": -172.92778371,
"energy_per_atom": -4.8035495475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.18778371000002,
"band_gap": 3.4848,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.469000Z",
"spacegroup": 62
}
]
}