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{
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"spacegroup": 8
},
{
"id": "mp-1205943",
"created_at": "2022-09-04T14:41:07.435119Z",
"structure_string": "Cu1 I2 N6\n1.0\n-2.812965 -2.812965 3.220878\n-2.812965 2.812965 -3.220878\n2.812965 -2.812965 -3.220878\nCu I N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.750000 0.250000 I\n0.500000 0.250000 0.750000 I\n0.505040 0.752520 0.752520 N\n0.494960 0.247480 0.247480 N\n0.000000 0.247480 0.752520 N\n0.000000 0.752520 0.247480 N\n0.000000 0.700932 0.700932 N\n0.000000 0.299069 0.299069 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cu",
"I",
"N"
],
"chemical_system": "Cu-I-N",
"density": 6.538201244175971,
"density_atomic": 0.08828350886589575,
"volume": 101.94429419056239,
"volume_molar": 6.821365436604633,
"formula_full": "Cu1 I2 N6",
"formula_reduced": "Cu(IN3)2",
"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:35:15.405000Z",
"spacegroup": 139
},
{
"id": "mp-1094601",
"created_at": "2022-09-04T14:41:07.593168Z",
"structure_string": "Li4 Mg2\n1.0\n1.519819 5.637084 0.000000\n-1.519819 5.637084 0.000000\n0.000000 2.199163 7.181659\nLi Mg\n4 2\ndirect\n0.804462 0.804462 0.639464 Li\n0.139765 0.139765 0.970347 Li\n0.860235 0.860235 0.029653 Li\n0.195538 0.195538 0.360536 Li\n0.527166 0.527166 0.696291 Mg\n0.472834 0.472834 0.303709 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.0306079366750516,
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"volume_molar": 12.350962517004712,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
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"updated_at": "2021-11-28T01:35:08.091000Z",
"spacegroup": 12
},
{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
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"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
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"total_magnetization": 0.0001022,
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"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
}
]
}