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{
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{
"id": "mp-1018852",
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"structure_string": "Os2 N4\n1.0\n4.426138 0.000000 0.000000\n0.000000 4.426138 0.000000\n0.000000 0.000000 2.669357\nOs N\n2 4\ndirect\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.887746 0.387746 0.500000 N\n0.112254 0.612254 0.500000 N\n0.387746 0.112254 0.500000 N\n0.612254 0.887746 0.500000 N\n",
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{
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"structure_string": "Al4 H40 N8 O4 F20\n1.0\n7.670783 0.000000 0.000000\n0.000000 8.176043 0.000000\n0.000000 0.000000 10.562277\nAl H N O F\n4 40 8 4 20\ndirect\n0.750000 0.303575 0.500000 Al\n0.250000 0.196425 0.000000 Al\n0.250000 0.696425 0.500000 Al\n0.750000 0.803575 0.000000 Al\n0.897655 0.510342 0.118754 H\n0.397655 0.989658 0.381246 H\n0.602345 0.510342 0.881246 H\n0.102345 0.989658 0.618754 H\n0.102345 0.489658 0.881246 H\n0.602345 0.010342 0.618754 H\n0.397655 0.489658 0.118754 H\n0.897655 0.010342 0.381246 H\n0.044059 0.371493 0.177677 H\n0.544059 0.128507 0.322323 H\n0.455941 0.371493 0.822323 H\n0.955941 0.128507 0.677677 H\n0.955941 0.628507 0.822323 H\n0.455941 0.871493 0.677677 H\n0.544059 0.628507 0.177677 H\n0.044059 0.871493 0.322323 H\n0.862984 0.415000 0.259233 H\n0.362984 0.085000 0.240767 H\n0.637016 0.415000 0.740767 H\n0.862984 0.915000 0.240767 H\n0.137016 0.585000 0.740767 H\n0.637016 0.915000 0.759233 H\n0.362984 0.585000 0.259233 H\n0.024031 0.056391 0.253019 H\n0.024031 0.556392 0.246981 H\n0.524031 0.943608 0.253019 H\n0.475969 0.556392 0.753019 H\n0.975969 0.943608 0.746981 H\n0.644127 0.106434 0.018797 H\n0.144127 0.393566 0.481203 H\n0.855873 0.106434 0.981203 H\n0.355873 0.393566 0.518797 H\n0.355873 0.893566 0.981203 H\n0.855873 0.606434 0.518797 H\n0.144127 0.893566 0.018797 H\n0.644127 0.606434 0.481203 H\n0.475969 0.056391 0.746981 H\n0.524031 0.443609 0.246981 H\n0.975969 0.443609 0.753019 H\n0.137016 0.085000 0.759233 H\n0.043069 0.035456 0.700036 N\n0.543069 0.464544 0.799964 N\n0.456931 0.035456 0.299964 N\n0.956931 0.464544 0.200036 N\n0.043069 0.535456 0.799964 N\n0.456931 0.535456 0.200036 N\n0.956931 0.964544 0.299964 N\n0.543069 0.964544 0.700036 N\n0.750000 0.538407 0.500000 O\n0.250000 0.961593 0.000000 O\n0.250000 0.461593 0.500000 O\n0.750000 0.038407 0.000000 O\n0.676308 0.806261 0.167681 F\n0.176308 0.193739 0.167681 F\n0.823692 0.306261 0.667681 F\n0.323692 0.193739 0.832319 F\n0.323692 0.693739 0.667681 F\n0.823692 0.806261 0.832319 F\n0.176308 0.693739 0.332319 F\n0.676308 0.306261 0.332319 F\n0.974595 0.302089 0.447136 F\n0.474595 0.197911 0.052864 F\n0.750000 0.579553 0.000000 F\n0.025405 0.197911 0.947136 F\n0.025405 0.697911 0.552864 F\n0.525405 0.802089 0.947136 F\n0.474595 0.697911 0.447136 F\n0.974595 0.802089 0.052864 F\n0.750000 0.079553 0.500000 F\n0.250000 0.420447 0.000000 F\n0.250000 0.920447 0.500000 F\n0.525405 0.302089 0.552864 F\n",
"nsites": 76,
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"elements": [
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"H",
"N",
"O",
"F"
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"volume": 662.4306472574356,
"volume_molar": 5.249013949371295,
"formula_full": "Al4 H40 N8 O4 F20",
"formula_reduced": "AlH10N2OF5",
"formula_anonymous": "ABC2D5E10",
"energy": -404.8695122099999,
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"spacegroup": 60
},
{
"id": "mp-768759",
"created_at": "2022-09-04T14:48:06.079570Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.005820 0.000000 0.000000\n-0.800913 9.708733 0.000000\n-2.460363 -1.874755 12.913476\nLi Mn Cr O\n24 7 5 36\ndirect\n0.164765 0.000326 0.833641 Li\n0.051381 0.000448 0.614181 Li\n0.999813 0.749614 0.250543 Li\n0.331810 0.750249 0.917533 Li\n0.048327 0.500444 0.111784 Li\n0.380236 0.499790 0.776739 Li\n0.166801 0.500228 0.333577 Li\n0.500598 0.500525 0.000638 Li\n0.286018 0.500464 0.555581 Li\n0.332966 0.250227 0.415307 Li\n0.500945 0.999690 0.499771 Li\n0.280032 0.998373 0.052103 Li\n0.618155 0.998691 0.718752 Li\n0.382116 0.999310 0.280678 Li\n0.720293 0.001831 0.947465 Li\n0.664018 0.749943 0.584348 Li\n0.712624 0.498486 0.443148 Li\n0.833690 0.499191 0.667108 Li\n0.620606 0.501555 0.223569 Li\n0.951364 0.499202 0.887632 Li\n0.666881 0.249495 0.082881 Li\n0.833615 0.999811 0.167556 Li\n0.997219 0.250301 0.749010 Li\n0.950956 0.000863 0.385972 Li\n0.108297 0.248053 0.972149 Mn\n0.223617 0.750457 0.694221 Mn\n0.444487 0.749902 0.139090 Mn\n0.553940 0.748719 0.359767 Mn\n0.778285 0.250684 0.306644 Mn\n0.890843 0.250250 0.527368 Mn\n0.891628 0.751079 0.028917 Mn\n0.104920 0.750336 0.473475 Cr\n0.226534 0.250040 0.193012 Cr\n0.446067 0.251515 0.636492 Cr\n0.550359 0.249305 0.860392 Cr\n0.773537 0.749682 0.807632 Cr\n0.003051 0.862789 0.931507 O\n0.068796 0.636447 0.784357 O\n0.002822 0.361576 0.429024 O\n0.136994 0.362631 0.642249 O\n0.264818 0.363774 0.882570 O\n0.336999 0.863621 0.598027 O\n0.067874 0.135373 0.285242 O\n0.190709 0.138108 0.525300 O\n0.400584 0.135076 0.952820 O\n0.143721 0.861767 0.143560 O\n0.265451 0.864152 0.382351 O\n0.480472 0.861632 0.808903 O\n0.341243 0.138600 0.739112 O\n0.190993 0.638265 0.023703 O\n0.402330 0.636693 0.450568 O\n0.518084 0.636609 0.688433 O\n0.331318 0.638186 0.237079 O\n0.670210 0.638439 0.904804 O\n0.330957 0.361411 0.095358 O\n0.661645 0.363088 0.759964 O\n0.481723 0.363050 0.311310 O\n0.597781 0.363854 0.548387 O\n0.810850 0.362093 0.975692 O\n0.666383 0.861450 0.261595 O\n0.520360 0.138313 0.192348 O\n0.741513 0.135239 0.617105 O\n0.859154 0.138050 0.857075 O\n0.596825 0.863540 0.048513 O\n0.812346 0.861690 0.474299 O\n0.931713 0.864252 0.715261 O\n0.665603 0.138393 0.404711 O\n0.736708 0.636126 0.118387 O\n0.850875 0.636792 0.355230 O\n0.002829 0.639047 0.570560 O\n0.932240 0.363367 0.216307 O\n0.996282 0.137424 0.069614 O\n",
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"density": 3.6701076906812613,
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"volume": 627.59712664475,
"volume_molar": 5.249275329480877,
"formula_full": "Li24 Mn7 Cr5 O36",
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"energy": -495.43112061,
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{
"id": "mp-1177789",
"created_at": "2022-09-04T14:45:30.338422Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.010951 0.000000 0.000000\n-0.015716 -8.702802 0.000000\n1.602873 2.829571 19.188970\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992202 0.167944 0.249689 Li\n0.872308 0.374469 0.375243 Li\n0.749352 0.249814 0.000105 Li\n0.742324 0.918788 0.999976 Li\n0.992475 0.169156 0.750462 Li\n0.756515 0.579446 0.499932 Li\n0.876679 0.374351 0.874874 Li\n0.748900 0.251338 0.499706 Li\n0.744311 0.919654 0.500188 Li\n0.624869 0.124988 0.124977 Li\n0.757624 0.581590 0.999881 Li\n0.509923 0.331422 0.249717 Li\n0.626316 0.124362 0.624861 Li\n0.499893 0.000019 0.249962 Li\n0.490916 0.668436 0.249844 Li\n0.507679 0.332056 0.749835 Li\n0.374596 0.874516 0.374746 Li\n0.499492 0.999832 0.749939 Li\n0.250950 0.750242 0.000111 Li\n0.489365 0.667920 0.749113 Li\n0.242382 0.420128 0.000779 Li\n0.375503 0.874499 0.875129 Li\n0.255916 0.079266 0.499443 Li\n0.250954 0.750788 0.500211 Li\n0.124851 0.625205 0.125066 Li\n0.243155 0.419771 0.500269 Li\n0.008913 0.830961 0.250425 Li\n0.257029 0.080115 0.999870 Li\n0.125032 0.624400 0.625126 Li\n0.998369 0.501601 0.249901 Li\n0.008610 0.830938 0.750454 Li\n0.001365 0.500639 0.749965 Li\n0.872601 0.709908 0.374297 Mn\n0.876064 0.041337 0.374962 Mn\n0.875223 0.710450 0.875550 Mn\n0.874999 0.041285 0.875021 Mn\n0.625862 0.791566 0.125085 Mn\n0.624446 0.458737 0.125091 Mn\n0.625508 0.791319 0.624888 Mn\n0.625347 0.460265 0.625408 Mn\n0.376392 0.207533 0.375631 Mn\n0.372559 0.206728 0.874423 Mn\n0.124570 0.958576 0.125148 Mn\n0.125803 0.291338 0.125144 Mn\n0.123056 0.956556 0.624356 Mn\n0.370173 0.539612 0.375088 Cr\n0.380260 0.539538 0.874936 Cr\n0.130916 0.289254 0.625027 Cr\n0.964172 0.106633 0.069158 O\n0.928840 0.785401 0.069185 O\n0.927989 0.427421 0.068064 O\n0.962329 0.102632 0.568584 O\n0.821820 0.964683 0.180888 O\n0.822283 0.322668 0.181880 O\n0.928550 0.784524 0.569133 O\n0.926887 0.427102 0.568053 O\n0.785510 0.643397 0.180607 O\n0.712295 0.857530 0.319038 O\n0.821511 0.964940 0.680979 O\n0.823419 0.323771 0.681849 O\n0.678107 0.535965 0.318931 O\n0.678610 0.177801 0.318085 O\n0.786695 0.644119 0.680807 O\n0.713885 0.857066 0.819342 O\n0.463999 0.606324 0.069016 O\n0.572665 0.713692 0.430953 O\n0.571943 0.071589 0.431809 O\n0.674316 0.537625 0.819420 O\n0.677706 0.177768 0.818238 O\n0.427833 0.927628 0.068206 O\n0.428241 0.285241 0.069059 O\n0.538071 0.389688 0.431739 O\n0.463599 0.606911 0.569169 O\n0.575861 0.717576 0.931649 O\n0.572136 0.072345 0.931857 O\n0.322415 0.822645 0.181714 O\n0.321959 0.464677 0.180934 O\n0.428022 0.927809 0.568211 O\n0.424013 0.287008 0.569306 O\n0.532242 0.393452 0.930832 O\n0.286032 0.143598 0.180880 O\n0.218699 0.357201 0.319203 O\n0.322679 0.822295 0.681867 O\n0.326516 0.467314 0.681722 O\n0.172976 0.679918 0.317224 O\n0.177944 0.035306 0.318975 O\n0.283231 0.142966 0.680856 O\n0.212133 0.352932 0.818556 O\n0.075338 0.574481 0.431684 O\n0.072044 0.215094 0.430901 O\n0.176226 0.677397 0.818143 O\n0.177921 0.034399 0.819108 O\n0.035985 0.893704 0.430626 O\n0.073519 0.573816 0.931875 O\n0.071125 0.214971 0.930910 O\n0.037155 0.894319 0.930927 O\n",
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"formula_full": "Li32 Mn13 Cr3 O48",
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},
{
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"structure_string": "Ho2 H6 O6\n1.0\n3.161112 -5.475207 0.000000\n3.161112 5.475207 0.000000\n0.000000 0.000000 3.525528\nHo H O\n2 6 6\ndirect\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.721196 0.861216 0.750000 H\n0.859980 0.721196 0.250000 H\n0.140020 0.278804 0.750000 H\n0.278804 0.138784 0.250000 H\n0.861216 0.140020 0.250000 H\n0.138784 0.859980 0.750000 H\n0.915041 0.602304 0.250000 O\n0.602304 0.687263 0.750000 O\n0.084959 0.397696 0.750000 O\n0.397696 0.312737 0.250000 O\n0.687263 0.084959 0.250000 O\n0.312737 0.915041 0.750000 O\n",
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"formula_full": "Ho2 H6 O6",
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{
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{
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{
"id": "mp-1174403",
"created_at": "2022-09-04T14:44:28.413443Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.889738 0.000000 0.000000\n0.000000 8.188539 0.000000\n0.000000 4.070149 8.843518\nLi Co O\n7 5 12\ndirect\n0.000000 0.320735 0.336341 Li\n0.000000 0.679265 0.663659 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.836511 0.827662 Li\n0.500000 0.163489 0.172338 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.158827 0.663462 Co\n0.000000 0.841173 0.336538 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.664117 0.171108 Co\n0.500000 0.335883 0.828892 Co\n0.000000 0.938283 0.668925 O\n0.000000 0.261050 0.989727 O\n0.000000 0.602761 0.326208 O\n0.500000 0.424711 0.162207 O\n0.500000 0.761132 0.477161 O\n0.500000 0.098499 0.812280 O\n0.000000 0.738950 0.010273 O\n0.000000 0.061717 0.331075 O\n0.000000 0.397239 0.673792 O\n0.500000 0.238868 0.522839 O\n0.500000 0.575289 0.837793 O\n0.500000 0.901501 0.187720 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.247294648542473,
"density_atomic": 0.11468887345394917,
"volume": 209.26179913726924,
"volume_molar": 5.250850042064508,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.36575157,
"energy_per_atom": -6.223572982083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.93175157,
"band_gap": 0.3349000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.066000Z",
"spacegroup": 10
}
]
}