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{
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{
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{
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C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
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},
{
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{
"id": "mp-685293",
"created_at": "2022-09-04T14:42:14.126133Z",
"structure_string": "Li21 Mn33 O72\n1.0\n5.056550 -0.056985 2.965345\n1.631791 4.786356 2.965345\n0.010875 0.007690 53.346369\nLi Mn O\n21 33 72\ndirect\n0.129487 0.129487 0.011744 Li\n0.125788 0.125788 0.125713 Li\n0.125785 0.125785 0.235562 Li\n0.874343 0.874343 0.096060 Li\n0.127060 0.127060 0.346774 Li\n0.125657 0.125657 0.459495 Li\n0.872940 0.872940 0.208781 Li\n0.874215 0.874215 0.319993 Li\n0.114500 0.114500 0.570730 Li\n0.874212 0.874212 0.429843 Li\n0.126522 0.126522 0.679067 Li\n0.499819 0.499819 0.611376 Li\n0.870513 0.870513 0.543812 Li\n0.117385 0.117385 0.794399 Li\n0.887985 0.887985 0.651372 Li\n0.500000 0.500000 0.777778 Li\n0.112015 0.112015 0.904184 Li\n0.882615 0.882615 0.761158 Li\n0.500181 0.500181 0.944179 Li\n0.873478 0.873478 0.876489 Li\n0.885500 0.885500 0.984825 Li\n0.002947 0.498902 0.054448 Mn\n0.498902 0.002947 0.054448 Mn\n0.506225 0.506225 -0.002244 Mn\n0.501566 0.501566 0.054432 Mn\n0.001457 0.503066 0.166773 Mn\n0.497902 0.497902 0.110530 Mn\n0.499912 0.499912 0.166783 Mn\n0.000000 0.500000 0.277778 Mn\n0.503066 0.001457 0.166773 Mn\n0.497789 0.497789 0.222288 Mn\n0.500000 0.500000 0.277778 Mn\n-0.001457 0.496934 0.388783 Mn\n0.502211 0.502211 0.333267 Mn\n0.500000 0.000000 0.277778 Mn\n0.500088 0.500088 0.388773 Mn\n0.997053 0.501098 0.501108 Mn\n0.496934 -0.001457 0.388783 Mn\n0.501098 0.997053 0.501108 Mn\n0.502098 0.502098 0.445025 Mn\n0.498434 0.498434 0.501124 Mn\n0.998530 0.498373 0.611281 Mn\n0.498373 0.998530 0.611281 Mn\n0.493775 0.493775 0.557800 Mn\n-0.003971 0.502555 0.722139 Mn\n0.502615 0.502615 0.665805 Mn\n0.502555 -0.003971 0.722139 Mn\n0.501141 0.501141 0.722242 Mn\n0.003971 0.497445 0.833416 Mn\n0.498859 0.498859 0.833313 Mn\n0.001470 0.501627 0.944274 Mn\n0.497445 0.003971 0.833416 Mn\n0.501627 0.001470 0.944274 Mn\n0.497385 0.497385 0.889751 Mn\n0.267151 0.267151 0.028191 O\n0.264539 0.264539 0.078902 O\n0.270248 0.707831 0.028846 O\n0.707831 0.270248 0.028846 O\n0.284914 0.747007 0.078914 O\n0.266563 0.266563 0.139155 O\n0.747007 0.284914 0.078914 O\n0.267936 0.267936 0.191021 O\n0.260282 0.713064 0.142416 O\n0.736781 0.736781 0.030947 O\n0.735746 0.735746 0.080640 O\n0.713064 0.260282 0.142416 O\n0.262074 0.262074 0.250582 O\n0.293534 0.730887 0.193117 O\n0.730887 0.293534 0.193117 O\n0.733988 0.733988 0.142182 O\n0.267371 0.267371 0.301420 O\n0.255970 0.713674 0.249154 O\n0.713674 0.255970 0.249154 O\n0.730685 0.730685 0.195188 O\n0.286326 0.744030 0.306402 O\n0.269315 0.269315 0.360368 O\n0.266012 0.266012 0.413373 O\n0.744030 0.286326 0.306402 O\n0.269113 0.706466 0.362439 O\n0.732629 0.732629 0.254135 O\n0.706466 0.269113 0.362439 O\n0.737926 0.737926 0.304974 O\n0.264254 0.264254 0.474916 O\n0.286936 0.739718 0.413140 O\n0.252993 0.715086 0.476642 O\n0.263219 0.263219 0.524608 O\n0.732064 0.732064 0.364534 O\n0.739718 0.286936 0.413140 O\n0.715086 0.252993 0.476642 O\n0.733437 0.733437 0.416401 O\n0.256671 0.256671 0.585671 O\n0.292169 0.729752 0.526710 O\n0.254671 0.254671 0.633681 O\n0.729752 0.292169 0.526710 O\n0.735461 0.735461 0.476654 O\n0.258252 0.710957 0.581781 O\n0.732849 0.732849 0.527365 O\n0.710957 0.258252 0.581781 O\n0.289499 0.742873 0.639837 O\n0.266227 0.266227 0.695648 O\n0.261146 0.261146 0.745462 O\n0.742873 0.289499 0.639837 O\n0.270035 0.706656 0.695828 O\n0.745972 0.745972 0.588448 O\n0.706656 0.270035 0.695828 O\n0.742273 0.742273 0.636708 O\n0.248399 0.248399 0.810870 O\n0.291103 0.747665 0.745186 O\n0.260434 0.260434 0.857195 O\n0.739566 0.739566 0.698361 O\n0.252335 0.708897 0.810369 O\n0.747665 0.291103 0.745186 O\n0.708897 0.252335 0.810369 O\n0.751601 0.751601 0.744686 O\n0.257727 0.257727 0.918847 O\n0.293344 0.729965 0.859727 O\n0.257127 0.710501 0.915718 O\n0.254028 0.254028 0.967108 O\n0.729965 0.293344 0.859727 O\n0.738854 0.738854 0.810094 O\n0.710501 0.257127 0.915718 O\n0.733773 0.733773 0.859907 O\n0.289043 0.741748 0.973774 O\n0.741748 0.289043 0.973774 O\n0.745329 0.745329 0.921875 O\n0.743329 0.743329 0.969884 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9861390725210444,
"density_atomic": 0.09723430066317962,
"volume": 1295.8390109315949,
"volume_molar": 6.193432481054955,
"formula_full": "Li21 Mn33 O72",
"formula_reduced": "Li7Mn11O24",
"formula_anonymous": "A7B11C24",
"energy": -952.44697117,
"energy_per_atom": -7.559102945793651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -847.93897117,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 107.8828556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.788000Z",
"spacegroup": 12
},
{
"id": "mp-531590",
"created_at": "2022-09-04T14:48:22.891489Z",
"structure_string": "Sr2 Al44 O68\n1.0\n11.302816 0.000000 0.000000\n0.000000 9.785260 0.000000\n0.000000 3.243311 11.404622\nSr Al O\n2 44 68\ndirect\n0.250000 0.695046 0.480438 Sr\n0.750000 0.304954 0.519562 Sr\n0.000000 0.000000 0.000000 Al\n0.124468 0.343122 0.216250 Al\n0.000341 0.095720 0.216235 Al\n0.250000 0.499839 0.001612 Al\n0.999989 0.449718 0.649970 Al\n0.124711 0.847296 0.207776 Al\n0.375289 0.847296 0.207776 Al\n0.250000 0.596894 0.210704 Al\n0.500000 0.000000 0.000000 Al\n0.999040 0.649788 0.049620 Al\n0.250000 0.851083 0.947329 Al\n0.123323 0.654570 0.789169 Al\n0.250000 0.948081 0.647575 Al\n0.250000 0.048020 0.352788 Al\n0.375532 0.343122 0.216250 Al\n0.623323 0.345430 0.210831 Al\n0.499659 0.095720 0.216235 Al\n0.750000 0.500161 0.998388 Al\n0.250000 0.150759 0.049351 Al\n0.499040 0.350212 0.950380 Al\n0.250000 0.401778 0.788387 Al\n0.126502 0.154834 0.783099 Al\n0.373498 0.154834 0.783099 Al\n0.500011 0.449718 0.649970 Al\n0.499989 0.550282 0.350030 Al\n0.873498 0.845166 0.216901 Al\n0.626502 0.845166 0.216901 Al\n0.750000 0.598222 0.211613 Al\n0.500960 0.649788 0.049620 Al\n0.750000 0.849241 0.950649 Al\n0.500341 0.904280 0.783765 Al\n0.376677 0.654570 0.789169 Al\n0.624468 0.656878 0.783750 Al\n0.750000 0.951980 0.647212 Al\n0.750000 0.051919 0.352425 Al\n0.876677 0.345430 0.210831 Al\n0.750000 0.148917 0.052671 Al\n0.000960 0.350212 0.950380 Al\n0.750000 0.403106 0.789296 Al\n0.875289 0.152704 0.792224 Al\n0.624711 0.152704 0.792224 Al\n0.000011 0.550282 0.350030 Al\n0.999659 0.904280 0.783765 Al\n0.875532 0.656878 0.783750 Al\n0.998380 0.095084 0.717390 O\n0.133309 0.455888 0.900768 O\n0.998184 0.190799 0.900775 O\n0.250000 0.595773 0.712582 O\n0.125527 0.346409 0.712242 O\n0.000000 0.500000 0.500000 O\n0.130070 0.655929 0.295888 O\n0.999153 0.403596 0.288235 O\n0.250000 0.795865 0.109368 O\n0.132268 0.547681 0.099952 O\n0.117468 0.955576 0.900058 O\n0.382532 0.955576 0.900058 O\n0.250000 0.688653 0.900394 O\n0.998608 0.703263 0.889567 O\n0.501620 0.095084 0.717390 O\n0.250000 0.097541 0.706536 O\n0.124490 0.844033 0.712398 O\n0.375510 0.844033 0.712398 O\n0.250000 0.954239 0.499825 O\n0.374692 0.152969 0.290746 O\n0.125308 0.152969 0.290746 O\n0.250000 0.897867 0.289741 O\n0.498608 0.296737 0.110433 O\n0.250000 0.310523 0.099169 O\n0.118534 0.044814 0.098832 O\n0.381466 0.044814 0.098832 O\n0.366691 0.455888 0.900768 O\n0.632268 0.452319 0.900048 O\n0.501816 0.190799 0.900775 O\n0.250000 0.203137 0.888758 O\n0.750000 0.592503 0.717452 O\n0.499153 0.596404 0.711765 O\n0.374473 0.346409 0.712242 O\n0.630070 0.344071 0.704112 O\n0.500000 0.500000 0.500000 O\n0.369930 0.655929 0.295888 O\n0.625527 0.653591 0.287758 O\n0.500847 0.403596 0.288235 O\n0.250000 0.407497 0.282548 O\n0.750000 0.796863 0.111242 O\n0.498184 0.809201 0.099225 O\n0.367732 0.547681 0.099952 O\n0.633309 0.544112 0.099232 O\n0.618534 0.955186 0.901168 O\n0.881466 0.955186 0.901168 O\n0.750000 0.689477 0.900831 O\n0.501392 0.703263 0.889567 O\n0.750000 0.102133 0.710259 O\n0.874692 0.847031 0.709254 O\n0.625308 0.847031 0.709254 O\n0.750000 0.045761 0.500175 O\n0.624490 0.155967 0.287602 O\n0.875510 0.155967 0.287602 O\n0.750000 0.902459 0.293464 O\n0.498380 0.904916 0.282610 O\n0.001392 0.296737 0.110433 O\n0.750000 0.311347 0.099606 O\n0.882532 0.044424 0.099942 O\n0.617468 0.044424 0.099942 O\n0.867732 0.452319 0.900048 O\n0.750000 0.204135 0.890632 O\n0.000847 0.596404 0.711765 O\n0.869930 0.344071 0.704112 O\n0.874473 0.653591 0.287758 O\n0.750000 0.404227 0.287418 O\n0.001816 0.809201 0.099225 O\n0.866691 0.544112 0.099232 O\n0.001620 0.904916 0.282610 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.2258475293959585,
"density_atomic": 0.09037845827268913,
"volume": 1261.36252132162,
"volume_molar": 6.663247941041489,
"formula_full": "Sr2 Al44 O68",
"formula_reduced": "SrAl22O34",
"formula_anonymous": "AB22C34",
"energy": -894.64601516,
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"formation_energy": null,
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"energy_uncorrected": -847.93001516,
"band_gap": 4.4761,
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"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.472000Z",
"spacegroup": 11
}
]
}