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{
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{
"id": "mp-759703",
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{
"id": "mp-776317",
"created_at": "2022-09-04T14:47:37.827300Z",
"structure_string": "Li11 V12 O24 F24\n1.0\n4.891963 0.000000 0.000000\n0.128173 7.843607 0.000000\n0.262275 2.147478 22.129695\nLi V O F\n11 12 24 24\ndirect\n0.759950 0.974740 0.875904 Li\n0.249899 0.362573 0.790683 Li\n0.247144 0.867911 0.801343 Li\n0.222185 0.771496 0.694111 Li\n0.754321 0.307923 0.543081 Li\n0.252407 0.201469 0.468286 Li\n0.251150 0.695258 0.457043 Li\n0.221262 0.109056 0.360214 Li\n0.758273 0.635890 0.207779 Li\n0.245347 0.028810 0.124933 Li\n0.214874 0.460258 0.043874 Li\n0.227539 0.211362 0.940593 V\n0.273731 0.718025 0.944854 V\n0.769872 0.121828 0.719799 V\n0.716666 0.609094 0.719416 V\n0.270973 0.052615 0.612802 V\n0.220599 0.542274 0.607553 V\n0.774573 0.453574 0.387232 V\n0.717080 0.942553 0.386115 V\n0.275356 0.387707 0.275359 V\n0.220184 0.874203 0.273938 V\n0.723148 0.273807 0.055317 V\n0.768474 0.790708 0.056172 V\n0.962169 0.302153 0.988960 O\n0.106323 0.018482 0.938856 O\n0.554005 0.804152 0.988869 O\n0.371861 0.519035 0.941911 O\n0.892594 0.314080 0.726312 O\n0.063711 0.015333 0.680868 O\n0.596337 0.806933 0.727174 O\n0.447543 0.531398 0.676765 O\n0.561994 0.145495 0.655160 O\n0.954758 0.637895 0.653797 O\n0.102127 0.348688 0.606796 O\n0.376137 0.855333 0.608181 O\n0.595573 0.140256 0.394053 O\n0.892583 0.647854 0.393042 O\n0.060657 0.353594 0.347032 O\n0.447777 0.864943 0.343332 O\n0.555319 0.473446 0.323435 O\n0.375786 0.188360 0.273694 O\n0.955411 0.971405 0.320807 O\n0.099235 0.681671 0.273113 O\n0.616504 0.473251 0.059902 O\n0.452142 0.199751 0.008891 O\n0.894340 0.982823 0.058783 O\n0.053383 0.688959 0.012493 O\n0.554235 0.181397 0.898087 F\n0.974054 0.736685 0.894351 F\n0.092731 0.318559 0.869299 F\n0.446884 0.831202 0.872989 F\n0.583550 0.498120 0.791196 F\n0.454260 0.123519 0.770503 F\n0.922381 0.004426 0.794523 F\n0.060999 0.645843 0.764590 F\n0.971540 0.067883 0.562749 F\n0.549303 0.515074 0.565516 F\n0.442774 0.166455 0.540521 F\n0.091891 0.649616 0.535696 F\n0.925548 0.336898 0.462004 F\n0.584067 0.831254 0.457760 F\n0.457263 0.455361 0.438398 F\n0.060762 0.980047 0.431285 F\n0.961815 0.394660 0.231475 F\n0.087370 0.982940 0.203157 F\n0.547261 0.847109 0.232108 F\n0.442558 0.497225 0.208121 F\n0.571846 0.165383 0.124642 F\n0.906747 0.677843 0.126971 F\n0.054143 0.283365 0.099517 F\n0.447319 0.815559 0.100764 F\n",
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"elements": [
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"formula_full": "Li11 V12 O24 F24",
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"spacegroup": 1
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{
"id": "mp-38676",
"created_at": "2022-09-04T14:43:21.852359Z",
"structure_string": "Li11 Ni12 O24\n1.0\n4.369949 6.269063 0.000000\n-4.369949 6.269063 0.000000\n0.000000 6.138776 7.575524\nLi Ni O\n11 12 24\ndirect\n0.749182 0.749182 0.749721 Li\n0.918505 0.592120 0.246108 Li\n0.500000 0.500000 0.500000 Li\n0.674268 0.325732 0.000000 Li\n0.250818 0.250818 0.250279 Li\n0.830456 0.169544 0.500000 Li\n0.407880 0.081495 0.753892 Li\n0.592120 0.918505 0.246108 Li\n0.169544 0.830456 0.500000 Li\n0.325732 0.674268 0.000000 Li\n0.081495 0.407880 0.753892 Li\n0.875287 0.875287 0.376411 Ni\n0.623436 0.623436 0.127913 Ni\n0.789328 0.458014 0.624527 Ni\n0.376564 0.376564 0.872087 Ni\n0.959456 0.292528 0.123601 Ni\n0.541986 0.210672 0.375473 Ni\n0.124713 0.124713 0.623589 Ni\n0.707472 0.040544 0.876399 Ni\n0.292528 0.959456 0.123601 Ni\n0.458014 0.789328 0.624527 Ni\n0.040544 0.707472 0.876399 Ni\n0.210672 0.541986 0.375473 Ni\n0.930202 0.930202 0.708076 O\n0.681936 0.681936 0.459454 O\n0.860245 0.523291 0.949513 O\n0.446691 0.446691 0.190251 O\n0.973035 0.631103 0.563281 O\n0.609533 0.279132 0.691603 O\n0.203204 0.203204 0.933650 O\n0.720868 0.390467 0.308397 O\n0.763571 0.122159 0.202680 O\n0.368897 0.026965 0.436719 O\n0.877841 0.236429 0.797320 O\n0.476709 0.139755 0.050487 O\n0.523291 0.860245 0.949513 O\n0.122159 0.763571 0.202680 O\n0.631103 0.973035 0.563281 O\n0.236429 0.877841 0.797320 O\n0.279132 0.609533 0.691603 O\n0.796796 0.796796 0.066350 O\n0.390467 0.720868 0.308397 O\n0.026965 0.368897 0.436719 O\n0.553309 0.553309 0.809749 O\n0.139755 0.476709 0.050487 O\n0.318064 0.318064 0.540546 O\n0.069798 0.069798 0.291924 O\n",
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},
{
"id": "mp-1223041",
"created_at": "2022-09-04T14:39:58.443557Z",
"structure_string": "Li11 Mo12 O24\n1.0\n7.040700 0.000000 0.000000\n-0.401389 8.281977 0.000000\n-1.002100 -1.996622 9.080997\nLi Mo O\n11 12 24\ndirect\n0.835396 0.324821 0.160249 Li\n0.164604 0.675179 0.839751 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.320963 0.832587 0.155447 Li\n0.679037 0.167413 0.844553 Li\n0.836073 0.847395 0.681675 Li\n0.163927 0.152605 0.318325 Li\n0.500000 0.500000 0.000000 Li\n0.330055 0.326700 0.670799 Li\n0.669945 0.673300 0.329201 Li\n0.247136 0.503541 0.250030 Mo\n0.592271 0.834360 0.916443 Mo\n0.915561 0.166926 0.579871 Mo\n0.752864 0.496459 0.749970 Mo\n0.084439 0.833074 0.420129 Mo\n0.407729 0.165640 0.083557 Mo\n0.919869 0.671023 0.082811 Mo\n0.249565 0.994708 0.751268 Mo\n0.576544 0.340725 0.418996 Mo\n0.080131 0.328977 0.917189 Mo\n0.423456 0.659275 0.581004 Mo\n0.750435 0.005292 0.248732 Mo\n0.866503 0.734274 0.868608 O\n0.197287 0.077378 0.542926 O\n0.524988 0.412967 0.209424 O\n0.030538 0.407411 0.707073 O\n0.368162 0.746404 0.378968 O\n0.683770 0.083790 0.042842 O\n0.133497 0.265726 0.131392 O\n0.475012 0.587033 0.790576 O\n0.802713 0.922622 0.457074 O\n0.969462 0.592589 0.292927 O\n0.316230 0.916210 0.957158 O\n0.631838 0.253596 0.621032 O\n0.197516 0.577380 0.040853 O\n0.531076 0.898351 0.702035 O\n0.847726 0.255069 0.374543 O\n0.802484 0.422620 0.959147 O\n0.152274 0.744931 0.625457 O\n0.468924 0.101649 0.297965 O\n0.298112 0.421809 0.461402 O\n0.641796 0.760387 0.126832 O\n0.969670 0.087740 0.782109 O\n0.701888 0.578191 0.538598 O\n0.030330 0.912260 0.217891 O\n0.358204 0.239613 0.873168 O\n",
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{
"id": "mp-1207710",
"created_at": "2022-09-04T14:47:57.104829Z",
"structure_string": "Yb11 Mn12 C18\n1.0\n-5.089262 5.089262 5.089262\n5.089262 -5.089262 5.089262\n5.089262 5.089262 -5.089262\nYb Mn C\n11 12 18\ndirect\n0.411849 0.411849 0.411849 Yb\n0.588151 0.000000 0.000000 Yb\n0.000000 0.588151 0.000000 Yb\n0.000000 0.000000 0.588151 Yb\n0.250000 0.750000 0.500000 Yb\n0.750000 0.250000 0.500000 Yb\n0.750000 0.500000 0.250000 Yb\n0.250000 0.500000 0.750000 Yb\n0.500000 0.250000 0.750000 Yb\n0.500000 0.750000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.844076 0.658293 0.658293 Mn\n0.155924 0.814217 0.814217 Mn\n0.000000 0.341707 0.185783 Mn\n0.658293 0.658293 0.844076 Mn\n0.000000 0.185783 0.341707 Mn\n0.814217 0.814217 0.155924 Mn\n0.341707 0.185783 0.000000 Mn\n0.185783 0.341707 0.000000 Mn\n0.658293 0.844076 0.658293 Mn\n0.185783 0.000000 0.341707 Mn\n0.341707 0.000000 0.185783 Mn\n0.814217 0.155924 0.814217 Mn\n0.567186 0.567186 0.000000 C\n0.432814 0.432814 0.000000 C\n0.567186 0.000000 0.567186 C\n0.432814 0.000000 0.432814 C\n0.000000 0.567186 0.567186 C\n0.000000 0.432814 0.432814 C\n0.496399 0.709284 0.709284 C\n0.503601 0.212885 0.212885 C\n0.000000 0.290716 0.787115 C\n0.709284 0.709284 0.496399 C\n0.000000 0.787115 0.290716 C\n0.212885 0.212885 0.503601 C\n0.290716 0.787115 0.000000 C\n0.787115 0.290716 0.000000 C\n0.709284 0.496399 0.709284 C\n0.787115 0.000000 0.290716 C\n0.290716 0.000000 0.787115 C\n0.212885 0.503601 0.212885 C\n",
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{
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"structure_string": "Dy11 Mn12 C18\n1.0\n-5.071204 5.071204 5.071204\n5.071204 -5.071204 5.071204\n5.071204 5.071204 -5.071204\nDy Mn C\n11 12 18\ndirect\n0.411350 0.411350 0.411350 Dy\n0.588650 0.000000 0.000000 Dy\n0.000000 0.588650 0.000000 Dy\n0.000000 0.000000 0.588650 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Dy\n0.750000 0.250000 0.500000 Dy\n0.750000 0.500000 0.250000 Dy\n0.250000 0.500000 0.750000 Dy\n0.500000 0.250000 0.750000 Dy\n0.500000 0.750000 0.250000 Dy\n0.843938 0.660302 0.660302 Mn\n0.156062 0.816364 0.816364 Mn\n0.000000 0.339698 0.183636 Mn\n0.660302 0.660302 0.843938 Mn\n0.000000 0.183636 0.339698 Mn\n0.816364 0.816364 0.156062 Mn\n0.339698 0.183636 0.000000 Mn\n0.183636 0.339698 0.000000 Mn\n0.660302 0.843938 0.660302 Mn\n0.183636 0.000000 0.339698 Mn\n0.339698 0.000000 0.183636 Mn\n0.816364 0.156062 0.816364 Mn\n0.568026 0.568026 0.000000 C\n0.431974 0.431974 0.000000 C\n0.568026 0.000000 0.568026 C\n0.431974 0.000000 0.431974 C\n0.000000 0.568026 0.568026 C\n0.000000 0.431974 0.431974 C\n0.485164 0.704332 0.704332 C\n0.514836 0.219168 0.219168 C\n0.000000 0.295668 0.780832 C\n0.704332 0.704332 0.485164 C\n0.000000 0.780832 0.295668 C\n0.219168 0.219168 0.514836 C\n0.295668 0.780832 0.000000 C\n0.780832 0.295668 0.000000 C\n0.704332 0.485164 0.704332 C\n0.780832 0.000000 0.295668 C\n0.295668 0.000000 0.780832 C\n0.219168 0.514836 0.219168 C\n",
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"formula_full": "Dy11 Mn12 C18",
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{
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"id": "mp-766525",
"created_at": "2022-09-04T14:47:36.311514Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n9.100143 0.000000 0.000000\n-4.522717 -7.912814 0.000000\n-4.512049 2.216294 -10.500495\nLi Mn B O\n11 12 12 36\ndirect\n0.509963 0.924089 0.086037 Li\n0.429147 0.553575 0.332373 Li\n0.175003 0.256440 0.082796 Li\n0.093094 0.887005 0.333877 Li\n0.164263 0.757233 0.583356 Li\n0.841566 0.589977 0.082817 Li\n0.765659 0.221143 0.335466 Li\n0.124312 0.385532 0.831324 Li\n0.790817 0.721070 0.831772 Li\n0.498213 0.423962 0.581816 Li\n0.455681 0.053438 0.830568 Li\n0.188977 0.929893 0.116576 Mn\n0.790285 0.900010 0.372864 Mn\n0.524550 0.598888 0.117926 Mn\n0.139123 0.728360 0.866290 Mn\n0.458218 0.228531 0.367348 Mn\n0.853645 0.413123 0.617841 Mn\n0.127901 0.565709 0.367906 Mn\n0.535859 0.775796 0.614060 Mn\n0.856605 0.263192 0.117127 Mn\n0.473779 0.399113 0.867737 Mn\n0.180037 0.102223 0.618161 Mn\n0.805990 0.066552 0.863542 Mn\n0.461780 0.901927 0.368440 B\n0.191306 0.597594 0.124219 B\n0.864031 0.754132 0.621910 B\n0.858616 0.931538 0.125051 B\n0.800089 0.570713 0.375322 B\n0.525492 0.265132 0.124850 B\n0.480519 0.739413 0.874391 B\n0.207727 0.441384 0.626440 B\n0.143970 0.071301 0.874199 B\n0.133370 0.238560 0.374187 B\n0.810928 0.403855 0.874639 B\n0.523909 0.097882 0.624833 B\n0.334152 0.957198 0.332508 O\n0.255827 0.751060 0.079643 O\n0.411035 0.741422 0.404873 O\n0.276931 0.503852 0.139765 O\n0.709166 0.873418 0.159389 O\n0.913186 0.903252 0.571567 O\n0.700689 0.669891 0.637743 O\n0.069003 0.907399 0.904307 O\n0.673332 0.626294 0.331784 O\n0.985426 0.692306 0.657890 O\n0.942814 0.836589 0.139188 O\n0.374416 0.205480 0.157577 O\n0.590124 0.419331 0.081020 O\n0.982187 0.674833 0.389246 O\n0.743165 0.407268 0.407742 O\n0.949410 0.455959 0.831386 O\n0.417360 0.845051 0.889018 O\n0.646513 0.039127 0.661213 O\n0.610141 0.171350 0.138152 O\n0.039884 0.538823 0.156203 O\n0.254950 0.592822 0.578802 O\n0.050977 0.356282 0.646854 O\n0.405294 0.576504 0.907248 O\n0.633018 0.000917 0.367372 O\n0.619511 0.792913 0.831450 O\n0.086372 0.179308 0.892983 O\n0.006820 0.294217 0.330981 O\n0.326244 0.374482 0.656203 O\n0.922861 0.084618 0.080169 O\n0.315514 0.342621 0.388050 O\n0.075927 0.075821 0.407395 O\n0.280828 0.125941 0.828094 O\n0.750400 0.511672 0.889430 O\n0.572591 0.252198 0.579227 O\n0.356840 0.008020 0.636689 O\n0.734442 0.241185 0.906561 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1653369187556977,
"density_atomic": 0.09390082374020028,
"volume": 756.1169026209925,
"volume_molar": 6.413299181125113,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.55546214,
"energy_per_atom": -7.979654396338028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.80746214,
"band_gap": 0.0436,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.9599442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.056000Z",
"spacegroup": 1
}
]
}