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{
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{
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{
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{
"id": "mp-634676",
"created_at": "2022-09-04T14:45:54.290157Z",
"structure_string": "K2 H2 S2\n1.0\n5.009592 0.000000 0.000000\n0.000000 4.394904 0.000000\n0.000000 1.313677 6.545963\nK H S\n2 2 2\ndirect\n0.750000 0.769183 0.761932 K\n0.250000 0.230817 0.238068 K\n0.750000 0.470406 0.394860 H\n0.250000 0.529594 0.605140 H\n0.750000 0.740577 0.256133 S\n0.250000 0.259423 0.743867 S\n",
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{
"id": "mp-1073459",
"created_at": "2022-09-04T14:45:54.290842Z",
"structure_string": "Mg4 Si8\n1.0\n4.565326 0.000000 0.000000\n2.240017 4.758222 0.000000\n2.109009 1.789281 9.246045\nMg Si\n4 8\ndirect\n0.112647 0.749716 0.118979 Mg\n0.381129 0.452847 0.874359 Mg\n0.620718 0.221923 0.612036 Mg\n0.190848 0.290220 0.391311 Mg\n0.673713 0.826073 0.921066 Si\n0.433461 0.098357 0.134992 Si\n0.899686 0.862609 0.414409 Si\n0.313654 0.829177 0.606909 Si\n0.819983 0.341470 0.123005 Si\n0.094911 0.085471 0.812274 Si\n0.909334 0.591671 0.671093 Si\n0.549585 0.650557 0.319348 Si\n",
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{
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"structure_string": "Ce8 U4 S20\n1.0\n7.432891 0.000000 0.000000\n0.000000 8.078900 0.000000\n0.000000 0.000000 11.785060\nCe U S\n8 4 20\ndirect\n0.968910 0.001272 0.323566 Ce\n0.468910 0.998728 0.176434 Ce\n0.531090 0.498728 0.823566 Ce\n0.031090 0.501272 0.676434 Ce\n0.031090 0.998728 0.676434 Ce\n0.531090 0.001272 0.823566 Ce\n0.468910 0.501272 0.176434 Ce\n0.968910 0.498728 0.323566 Ce\n0.432304 0.250000 0.492592 U\n0.932304 0.750000 0.007408 U\n0.067696 0.250000 0.992592 U\n0.567696 0.750000 0.507408 U\n0.047399 0.250000 0.499010 S\n0.547399 0.750000 0.000990 S\n0.452601 0.250000 0.999010 S\n0.952601 0.750000 0.500990 S\n0.663638 0.250000 0.310356 S\n0.163638 0.750000 0.189644 S\n0.836362 0.250000 0.810356 S\n0.336362 0.750000 0.689644 S\n0.667303 0.459500 0.592945 S\n0.167303 0.540500 0.907055 S\n0.832697 0.040500 0.092945 S\n0.332697 0.959500 0.407055 S\n0.332697 0.540500 0.407055 S\n0.832697 0.459500 0.092945 S\n0.167303 0.959500 0.907055 S\n0.667303 0.040500 0.592945 S\n0.311008 0.250000 0.714623 S\n0.811008 0.750000 0.785377 S\n0.188992 0.250000 0.214623 S\n0.688992 0.750000 0.285377 S\n",
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.586000Z",
"spacegroup": 225
},
{
"id": "mp-1213534",
"created_at": "2022-09-04T14:45:54.296366Z",
"structure_string": "Er4 Cr8 O8\n1.0\n-4.410899 4.410899 -4.824448\n4.410899 -4.410899 -4.824448\n-4.410899 -4.410899 4.824448\nEr Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Er\n0.875000 0.625000 0.750000 Er\n0.375000 0.125000 0.250000 Er\n0.875000 0.125000 0.750000 Er\n0.516580 0.214289 0.697709 Cr\n0.516580 0.818871 0.302291 Cr\n0.568871 0.766580 0.802291 Cr\n0.233420 0.431129 0.197709 Cr\n0.233420 0.035711 0.802291 Cr\n0.964289 0.766580 0.197709 Cr\n0.181129 0.483420 0.697709 Cr\n0.785711 0.483420 0.302291 Cr\n0.674005 0.519852 0.845846 O\n0.674005 0.828159 0.154154 O\n0.578159 0.924005 0.654154 O\n0.075995 0.421841 0.345846 O\n0.075995 0.730148 0.654154 O\n0.269852 0.924005 0.345846 O\n0.171841 0.325995 0.845846 O\n0.480148 0.325995 0.154154 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Cr",
"O"
],
"chemical_system": "Cr-Er-O",
"density": 5.364732234656613,
"density_atomic": 0.053268215445962316,
"volume": 375.4584198580653,
"volume_molar": 11.305317269562243,
"formula_full": "Er4 Cr8 O8",
"formula_reduced": "ErCr2O2",
"formula_anonymous": "AB2C2",
"energy": -157.29983801,
"energy_per_atom": -7.8649919005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.81183801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0098783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.569000Z",
"spacegroup": 141
}
]
}