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{
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{
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{
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"structure_string": "Cr2 Cu5 P4 O18\n1.0\n3.228005 6.631481 0.000000\n-3.228005 6.631481 0.000000\n0.000000 3.182036 7.757535\nCr Cu P O\n2 5 4 18\ndirect\n0.390571 0.390571 0.970505 Cr\n0.609429 0.609429 0.029495 Cr\n0.119783 0.632520 0.269115 Cu\n0.632520 0.119783 0.269115 Cu\n0.880217 0.367480 0.730885 Cu\n0.367480 0.880217 0.730885 Cu\n0.000000 0.000000 0.500000 Cu\n0.341535 0.341535 0.594806 P\n0.658465 0.658465 0.405194 P\n0.126015 0.126015 0.089703 P\n0.873985 0.873985 0.910297 P\n0.024359 0.024359 0.260952 O\n0.975641 0.975641 0.739048 O\n0.230495 0.230495 0.125768 O\n0.769505 0.769505 0.874232 O\n0.183566 0.588252 0.491329 O\n0.588252 0.183566 0.491329 O\n0.816434 0.411748 0.508671 O\n0.411748 0.816434 0.508671 O\n0.076078 0.691635 0.018248 O\n0.691635 0.076078 0.018248 O\n0.923922 0.308365 0.981752 O\n0.308365 0.923922 0.981752 O\n0.364946 0.364946 0.757433 O\n0.635054 0.635054 0.242567 O\n0.786384 0.786384 0.359839 O\n0.213616 0.213616 0.640161 O\n0.442948 0.442948 0.164988 O\n0.557052 0.557052 0.835012 O\n",
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{
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"created_at": "2022-09-04T14:42:16.086188Z",
"structure_string": "Rb1 La1 Mg14\n1.0\n6.839502 0.000000 -0.000000\n-3.419751 5.923182 -0.000000\n0.000000 0.000000 10.517598\nRb La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 La\n0.173298 0.836648 0.125000 Mg\n0.171165 0.835582 0.625000 Mg\n0.663352 0.326702 0.125000 Mg\n0.664418 0.328835 0.625000 Mg\n0.663352 0.836648 0.125000 Mg\n0.664418 0.835582 0.625000 Mg\n0.341914 0.158086 0.370402 Mg\n0.341914 0.158086 0.879598 Mg\n0.341914 0.683830 0.370402 Mg\n0.341914 0.683830 0.879598 Mg\n0.816170 0.158086 0.370402 Mg\n0.816170 0.158086 0.879598 Mg\n0.833333 0.666667 0.373974 Mg\n0.833333 0.666667 0.876026 Mg\n",
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{
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"id": "mp-1023507",
"created_at": "2022-09-04T14:42:16.143231Z",
"structure_string": "Mg15 Mn1\n1.0\n3.168678 -5.488311 0.000000\n3.168678 5.488311 0.000000\n0.000000 0.000000 10.160987\nMg Mn\n15 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000240 0.500120 0.000000 Mg\n0.000235 0.500118 0.500000 Mg\n0.499880 0.500120 0.000000 Mg\n0.499882 0.500118 0.500000 Mg\n0.499880 0.999760 0.000000 Mg\n0.499882 0.999765 0.500000 Mg\n0.164067 0.328133 0.754040 Mg\n0.164067 0.328133 0.245960 Mg\n0.164067 0.835933 0.754040 Mg\n0.164067 0.835933 0.245960 Mg\n0.671867 0.835933 0.754040 Mg\n0.671867 0.835933 0.245960 Mg\n0.666667 0.333333 0.749130 Mg\n0.666667 0.333333 0.250870 Mg\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.9711145077500316,
"density_atomic": 0.04527279107175677,
"volume": 353.4131565831719,
"volume_molar": 13.301898596123635,
"formula_full": "Mg15 Mn1",
"formula_reduced": "Mg15Mn",
"formula_anonymous": "AB15",
"energy": -32.29525963,
"energy_per_atom": -2.018453726875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.29525963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5986581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.374000Z",
"spacegroup": 187
}
]
}