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{
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"results": [
{
"id": "mp-778585",
"created_at": "2022-09-04T14:46:36.733653Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.325073 0.000000 0.000000\n-0.004039 9.106699 0.000000\n-0.189979 -0.061574 10.326239\nLi Mn B O\n5 8 8 24\ndirect\n0.867124 0.985180 0.330341 Li\n0.839277 0.008296 0.825749 Li\n0.369982 0.518179 0.843951 Li\n0.339537 0.484657 0.314505 Li\n0.155724 0.012572 0.592284 Li\n0.856306 0.321288 0.867438 Mn\n0.835001 0.638056 0.375410 Mn\n0.661705 0.155893 0.118104 Mn\n0.644729 0.812052 0.621977 Mn\n0.349806 0.171332 0.368208 Mn\n0.340671 0.858786 0.881481 Mn\n0.172977 0.356779 0.614219 Mn\n0.137010 0.685107 0.122015 Mn\n0.831561 0.323136 0.373550 B\n0.835381 0.667850 0.870438 B\n0.666299 0.811091 0.132557 B\n0.667169 0.163957 0.630540 B\n0.324304 0.826573 0.379337 B\n0.331445 0.180540 0.865357 B\n0.162666 0.330427 0.115463 B\n0.170020 0.692880 0.633578 B\n0.932116 0.297960 0.049991 O\n0.937595 0.698510 0.570878 O\n0.783461 0.680099 0.170516 O\n0.780493 0.942409 0.150667 O\n0.803279 0.287794 0.678198 O\n0.786806 0.029185 0.633214 O\n0.748469 0.184352 0.333041 O\n0.726785 0.535218 0.864315 O\n0.718803 0.795583 0.814719 O\n0.666891 0.437758 0.377743 O\n0.588274 0.163793 0.898427 O\n0.567763 0.805741 0.431650 O\n0.430367 0.801042 0.073475 O\n0.421796 0.178202 0.584286 O\n0.296736 0.211964 0.165000 O\n0.288831 0.566537 0.661080 O\n0.285365 0.828931 0.667083 O\n0.239952 0.470464 0.134113 O\n0.217056 0.703838 0.314792 O\n0.235639 0.319840 0.836671 O\n0.201062 0.956076 0.394516 O\n0.179068 0.060537 0.861755 O\n0.085706 0.344251 0.410381 O\n0.071486 0.693360 0.929703 O\n",
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"elements": [
"Li",
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"B",
"O"
],
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"density_atomic": 0.0898635959546777,
"volume": 500.7589505175772,
"volume_molar": 6.701424192992722,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.18474948,
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"updated_at": "2021-11-28T01:37:47.788000Z",
"spacegroup": 1
},
{
"id": "mp-1120824",
"created_at": "2022-09-04T14:46:36.747422Z",
"structure_string": "Ge13 Sb13 Te32\n1.0\n-12.267843 0.000000 0.000000\n0.055183 12.355264 0.000000\n-0.001090 -0.299865 -12.419297\nGe Sb Te\n13 13 32\ndirect\n0.998033 0.772068 0.239664 Ge\n0.000343 0.262573 0.234702 Ge\n0.999193 0.757377 0.725104 Ge\n0.749773 0.769215 0.990086 Ge\n0.746223 0.256436 0.994609 Ge\n0.740321 0.267697 0.490962 Ge\n0.751657 0.495109 0.730952 Ge\n0.503211 0.262843 0.235661 Ge\n0.501553 0.486326 0.506787 Ge\n0.500385 0.262430 0.722974 Ge\n0.251678 0.756073 0.994647 Ge\n0.244869 0.001612 0.238470 Ge\n0.234322 0.260831 0.496628 Ge\n0.997151 0.004204 0.020807 Sb\n0.002401 0.498273 0.009555 Sb\n0.004269 0.256132 0.724640 Sb\n0.751908 0.485422 0.238843 Sb\n0.756509 0.775082 0.489183 Sb\n0.751639 0.002733 0.736962 Sb\n0.500970 0.008638 0.017721 Sb\n0.504028 0.773845 0.236000 Sb\n0.502372 0.759246 0.733548 Sb\n0.252552 0.489732 0.229789 Sb\n0.242205 0.769034 0.492233 Sb\n0.248538 0.004911 0.729388 Sb\n0.258870 0.494057 0.731262 Sb\n0.998497 0.749636 0.012869 Te\n0.996973 0.246761 0.011891 Te\n0.007922 0.995764 0.257767 Te\n0.003217 0.489826 0.258843 Te\n0.999000 0.724149 0.505816 Te\n0.003663 0.239543 0.500478 Te\n0.001168 0.989978 0.763817 Te\n0.995143 0.498412 0.763792 Te\n0.750906 0.990995 0.006196 Te\n0.746382 0.485404 0.005828 Te\n0.755547 0.746889 0.253751 Te\n0.747825 0.247678 0.261107 Te\n0.748780 0.003206 0.505252 Te\n0.745315 0.492041 0.510888 Te\n0.755493 0.741498 0.756134 Te\n0.742715 0.251500 0.758115 Te\n0.500318 0.741723 0.007289 Te\n0.506016 0.245095 0.013221 Te\n0.495147 0.003295 0.258298 Te\n0.499898 0.488748 0.265897 Te\n0.500176 0.737417 0.504096 Te\n0.505884 0.249264 0.505346 Te\n0.499214 0.998692 0.761924 Te\n0.503154 0.490900 0.757655 Te\n0.249221 0.989408 0.011459 Te\n0.248460 0.500797 0.003308 Te\n0.244201 0.750248 0.255912 Te\n0.246838 0.243865 0.266145 Te\n0.256930 0.999672 0.499108 Te\n0.252813 0.488880 0.502480 Te\n0.244758 0.748777 0.758590 Te\n0.253450 0.248038 0.755553 Te\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 5.831222126485862,
"density_atomic": 0.030811351003241453,
"volume": 1882.4231366517558,
"volume_molar": 19.545201894478605,
"formula_full": "Ge13 Sb13 Te32",
"formula_reduced": "Ge13Sb13Te32",
"formula_anonymous": "A13B13C32",
"energy": -229.81307474,
"energy_per_atom": -3.9622943920689653,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.072000Z",
"spacegroup": 1
},
{
"id": "mp-686382",
"created_at": "2022-09-04T14:46:37.096819Z",
"structure_string": "Sr2 La14 Mg2 Ga14 O45\n1.0\n4.776674 0.007366 2.803047\n1.601139 4.582559 2.793264\n0.080878 0.047129 44.876417\nSr La Mg Ga O\n2 14 2 14 45\ndirect\n0.249589 0.755944 0.092766 Sr\n0.254761 0.753836 0.217881 Sr\n0.750034 0.243848 0.032977 La\n0.770702 0.255229 0.155082 La\n0.254927 0.746179 0.343781 La\n0.772664 0.252537 0.279193 La\n0.251949 0.745494 0.469141 La\n0.750185 0.254072 0.406592 La\n0.251110 0.744712 0.594309 La\n0.749699 0.255546 0.530523 La\n0.250944 0.744897 0.719299 La\n0.749592 0.255228 0.655599 La\n0.249454 0.743995 0.844501 La\n0.749093 0.255345 0.780615 La\n0.247911 0.732042 0.968852 La\n0.745213 0.250879 0.905991 La\n0.991782 0.489789 0.064390 Mg\n0.975828 0.476954 0.190735 Mg\n0.511487 0.011339 0.999199 Ga\n0.521213 0.029353 0.122874 Ga\n0.516555 0.014068 0.246870 Ga\n0.503191 0.000149 0.374885 Ga\n0.499858 0.999732 0.500159 Ga\n0.990876 0.488038 0.314105 Ga\n0.500177 0.000055 0.624966 Ga\n0.001350 0.500648 0.437258 Ga\n0.999999 0.500229 0.562458 Ga\n0.499884 0.999878 0.750042 Ga\n0.499529 0.999927 0.874785 Ga\n0.000057 0.500072 0.687486 Ga\n0.999759 0.499965 0.812522 Ga\n0.998227 0.495421 0.937187 Ga\n0.253729 0.201156 0.035696 O\n0.254404 0.275938 0.095206 O\n0.229892 0.192435 0.162665 O\n0.785265 0.706712 0.025525 O\n0.242341 0.289115 0.220756 O\n0.734239 0.270932 0.103029 O\n0.224680 0.176235 0.291270 O\n0.761616 0.828239 0.084310 O\n0.733085 0.691854 0.155149 O\n0.244769 0.315063 0.344525 O\n0.719727 0.261063 0.230752 O\n0.245412 0.172580 0.416137 O\n0.775155 0.826619 0.207942 O\n0.270415 0.733051 0.397856 O\n0.733166 0.688081 0.282480 O\n0.233547 0.313923 0.470861 O\n0.729054 0.265719 0.353899 O\n0.249205 0.171890 0.541076 O\n0.768759 0.826874 0.333389 O\n0.268610 0.730955 0.523164 O\n0.764894 0.685370 0.404607 O\n0.231799 0.314147 0.596053 O\n0.730758 0.268523 0.476961 O\n0.249699 0.172094 0.665996 O\n0.750961 0.825652 0.459361 O\n0.268877 0.730759 0.648158 O\n0.767223 0.685262 0.529169 O\n0.231803 0.314189 0.721051 O\n0.730910 0.269096 0.601896 O\n0.249288 0.171025 0.791091 O\n0.750068 0.827953 0.584043 O\n0.268534 0.730914 0.773164 O\n0.767504 0.685770 0.654048 O\n0.231814 0.314370 0.845843 O\n0.730800 0.269327 0.726856 O\n0.248661 0.166199 0.915689 O\n0.750003 0.827995 0.709025 O\n0.264802 0.730045 0.899011 O\n0.768020 0.685605 0.778971 O\n0.235445 0.305426 0.969717 O\n0.729867 0.270595 0.851882 O\n0.747572 0.828576 0.834000 O\n0.771133 0.685104 0.903095 O\n0.731219 0.279769 0.975354 O\n0.732179 0.821901 0.960182 O\n",
"nsites": 77,
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"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.546093095188553,
"density_atomic": 0.07854469007778721,
"volume": 980.3336154709195,
"volume_molar": 7.667151979383885,
"formula_full": "Sr2 La14 Mg2 Ga14 O45",
"formula_reduced": "Sr2La14Mg2Ga14O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -573.51591213,
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"updated_at": "2021-11-28T01:37:39.093000Z",
"spacegroup": 1
},
{
"id": "mp-1272244",
"created_at": "2022-09-04T14:46:37.646295Z",
"structure_string": "Li3 Fe2 O6\n1.0\n5.115377 -0.016285 -0.046321\n-2.539022 -4.342749 0.060597\n-0.827192 1.512638 -4.768970\nLi Fe O\n3 2 6\ndirect\n0.021877 0.499099 0.011908 Li\n0.645749 0.847177 0.000631 Li\n0.352318 0.154201 0.991893 Li\n0.169937 0.340525 0.499834 Fe\n0.832639 0.671529 0.499099 Fe\n0.798432 0.296669 0.269530 O\n0.213687 0.699785 0.742096 O\n0.397792 0.530875 0.265603 O\n0.964340 0.084883 0.729451 O\n0.567978 0.452586 0.722288 O\n0.035251 0.922672 0.267667 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.5791947162461293,
"density_atomic": 0.10375877681944073,
"volume": 106.01512794567743,
"volume_molar": 5.803982028893447,
"formula_full": "Li3 Fe2 O6",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy": -70.66700398,
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"updated_at": "2021-11-28T01:37:41.783000Z",
"spacegroup": 1
},
{
"id": "mp-625687",
"created_at": "2022-09-04T14:46:37.073060Z",
"structure_string": "H36 Br4 O16\n1.0\n7.171380 0.000000 0.000000\n-2.602182 7.072465 0.000000\n-0.681818 -0.590760 11.530978\nH Br O\n36 4 16\ndirect\n0.333763 0.958282 0.827844 H\n0.354504 0.992558 0.691986 H\n0.668303 0.023550 0.145768 H\n0.836653 0.012269 0.234590 H\n0.973286 0.144648 0.820825 H\n0.796397 0.933123 0.749333 H\n0.064004 0.021930 0.744075 H\n0.997314 0.845275 0.312310 H\n0.134859 0.001220 0.237080 H\n0.596916 0.813375 0.835686 H\n0.659507 0.679216 0.747034 H\n0.465429 0.177384 0.207716 H\n0.433625 0.184478 0.340364 H\n0.630727 0.372888 0.677263 H\n0.828599 0.489634 0.754483 H\n0.145343 0.485371 0.256697 H\n0.334719 0.396304 0.258119 H\n0.366161 0.592402 0.339043 H\n0.123997 0.540884 0.839798 H\n0.135159 0.707750 0.755571 H\n0.853511 0.291991 0.244974 H\n0.902611 0.480439 0.334494 H\n0.333653 0.541452 0.555822 H\n0.184574 0.493400 0.668590 H\n0.658077 0.643787 0.106129 H\n0.799009 0.524830 0.158119 H\n0.610945 0.692591 0.468766 H\n0.475968 0.820660 0.475004 H\n0.571331 0.367230 0.860187 H\n0.602918 0.410091 0.006819 H\n0.370257 0.310331 0.942530 H\n0.869055 0.169717 0.491945 H\n0.012243 0.051950 0.488438 H\n0.145750 0.324737 0.553921 H\n0.001545 0.936044 0.972878 H\n0.920861 0.724733 0.999989 H\n0.924735 0.710158 0.486544 Br\n0.086046 0.294610 0.981930 Br\n0.536270 0.133551 0.522987 Br\n0.473807 0.837782 0.995086 Br\n0.258508 0.950914 0.752003 O\n0.735303 0.076971 0.223160 O\n0.947826 0.068446 0.744399 O\n0.001496 0.902578 0.236263 O\n0.637862 0.803421 0.753683 O\n0.379114 0.205218 0.262605 O\n0.680120 0.455586 0.748908 O\n0.302482 0.518718 0.262175 O\n0.086074 0.566383 0.760062 O\n0.928127 0.436780 0.257292 O\n0.253313 0.439214 0.606353 O\n0.714143 0.544534 0.091143 O\n0.468160 0.686746 0.461204 O\n0.514372 0.316002 0.936779 O\n0.008532 0.181141 0.479886 O\n0.969056 0.808807 0.937008 O\n",
"nsites": 56,
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"elements": [
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"Br",
"O"
],
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"density": 1.7373381518630253,
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"volume": 584.8435251248036,
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"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -273.64744561,
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"total_magnetization": 4.52e-05,
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"updated_at": "2021-11-28T01:37:42.306000Z",
"spacegroup": 1
},
{
"id": "mp-758626",
"created_at": "2022-09-04T14:46:37.090983Z",
"structure_string": "Bi17 W3 O33\n1.0\n10.191631 0.000000 0.000000\n-4.099490 9.572544 0.000000\n-2.532883 -4.677530 8.957959\nBi W O\n17 3 33\ndirect\n0.178317 0.399625 0.607767 Bi\n0.312607 0.104293 0.413452 Bi\n0.031569 0.326395 0.903764 Bi\n0.559992 0.853556 0.905090 Bi\n0.115221 0.685997 0.790451 Bi\n0.845145 0.949104 0.315772 Bi\n0.619455 0.220266 0.826619 Bi\n0.373193 0.481609 0.300541 Bi\n0.905008 0.283727 0.209217 Bi\n0.651781 0.547213 0.702101 Bi\n0.124214 0.024266 0.720366 Bi\n0.421942 0.805577 0.188925 Bi\n0.464187 0.158467 0.103794 Bi\n0.939070 0.630798 0.075097 Bi\n0.707831 0.906411 0.601861 Bi\n0.726158 0.244806 0.491877 Bi\n0.790750 0.587474 0.408952 Bi\n0.225385 0.734719 0.483598 W\n0.031332 0.983761 0.014664 W\n0.530340 0.507180 0.004710 W\n0.133121 0.508365 0.421883 O\n0.111031 0.259046 0.730643 O\n0.442073 0.555659 0.863440 O\n0.105991 0.925729 0.162104 O\n0.368263 0.785993 0.673178 O\n0.408462 0.555102 0.126794 O\n0.629073 0.879978 0.137367 O\n0.875029 0.010729 0.062767 O\n0.301210 0.961768 0.525853 O\n0.085942 0.760398 0.592517 O\n0.554378 0.280084 0.592481 O\n0.362789 0.819428 0.961461 O\n0.625996 0.100451 0.990966 O\n0.848794 0.375366 0.027518 O\n0.888614 0.893172 0.528651 O\n0.617199 0.648330 0.505261 O\n0.081895 0.567810 0.950949 O\n0.452321 0.281850 0.947523 O\n0.371343 0.735204 0.396849 O\n0.939749 0.208502 0.406165 O\n0.178300 0.959839 0.916028 O\n0.665727 0.944406 0.403140 O\n0.667402 0.471422 0.889920 O\n0.744537 0.322388 0.294056 O\n0.048861 0.669101 0.306137 O\n0.465243 0.071076 0.302594 O\n0.959464 0.022993 0.830607 O\n0.726230 0.645429 0.176926 O\n0.529300 0.397442 0.267099 O\n0.191033 0.198076 0.136825 O\n0.799936 0.212159 0.725049 O\n0.804913 0.511414 0.595286 O\n0.887282 0.751043 0.883338 O\n",
"nsites": 53,
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"elements": [
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"W",
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],
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"volume": 873.9370125405636,
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"formula_full": "Bi17 W3 O33",
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"energy": -359.60981674000004,
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},
{
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{
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"structure_string": "Mg12 Si10\n1.0\n5.297291 0.000000 0.000000\n0.628205 5.366053 0.000000\n2.634615 1.464145 14.267600\nMg Si\n12 10\ndirect\n0.508372 0.185416 0.920994 Mg\n0.537390 0.838840 0.515317 Mg\n0.848431 0.995806 0.317725 Mg\n0.987397 0.675215 0.660834 Mg\n0.385926 0.017964 0.706037 Mg\n0.276217 0.113464 0.154005 Mg\n0.303319 0.250217 0.362176 Mg\n0.939988 0.188272 0.550846 Mg\n0.070370 0.873910 0.898384 Mg\n0.814116 0.874227 0.112971 Mg\n0.940587 0.382976 0.008544 Mg\n0.400398 0.643310 0.042853 Mg\n0.487809 0.509111 0.703130 Si\n0.075903 0.701909 0.467492 Si\n0.686370 0.387490 0.189658 Si\n0.636054 0.705157 0.849003 Si\n0.424273 0.350903 0.538288 Si\n0.758177 0.459125 0.397073 Si\n0.389171 0.756942 0.321024 Si\n0.842618 0.140746 0.742989 Si\n0.080663 0.388903 0.819725 Si\n0.102756 0.563604 0.224415 Si\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-6.441673 0.000000 0.000000\n2.014918 6.133478 0.000000\n-0.341897 -3.242249 -7.151075\nLi Mn Co O\n9 2 5 16\ndirect\n0.937076 0.442686 0.687251 Li\n0.441079 0.941140 0.193330 Li\n0.067129 0.559311 0.307517 Li\n0.560706 0.062240 0.812323 Li\n0.192326 0.674264 0.947967 Li\n0.674965 0.191892 0.424421 Li\n0.316525 0.812290 0.563282 Li\n0.811061 0.316795 0.061088 Li\n0.254798 0.254662 0.248075 Li\n0.999262 0.999000 0.005152 Mn\n0.127421 0.125524 0.621448 Mn\n0.494501 0.502317 0.490269 Co\n0.621592 0.620910 0.126485 Co\n0.748388 0.748017 0.751333 Co\n0.379260 0.373076 0.883583 Co\n0.873864 0.873717 0.376626 Co\n0.099809 0.329313 0.958501 O\n0.605114 0.830606 0.470209 O\n0.222646 0.454001 0.583353 O\n0.728500 0.959848 0.088378 O\n0.363657 0.599017 0.213531 O\n0.861535 0.073653 0.737956 O\n0.477138 0.704663 0.836586 O\n0.976974 0.188464 0.376141 O\n0.771780 0.546577 0.412281 O\n0.264080 0.048402 0.891843 O\n0.897228 0.670274 0.032986 O\n0.399333 0.165331 0.541216 O\n0.026899 0.793231 0.664956 O\n0.536377 0.300857 0.150667 O\n0.126230 0.913508 0.259044 O\n0.642742 0.424416 0.782202 O\n",
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{
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{
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{
"id": "mp-1177577",
"created_at": "2022-09-04T14:46:37.246403Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.617992 0.000000 0.000000\n-0.118569 8.791155 0.000000\n-0.347921 -0.022688 11.986829\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.065036 0.486233 0.347695 Li\n0.078887 0.914073 0.690077 Li\n0.180481 0.220557 0.177912 Li\n0.321006 0.722415 0.322736 Li\n0.418796 0.413309 0.809702 Li\n0.435535 0.988983 0.153887 Li\n0.563864 0.015158 0.847089 Li\n0.580623 0.585358 0.191212 Li\n0.679935 0.277009 0.677886 Li\n0.820639 0.778906 0.822591 Li\n0.921154 0.085363 0.309844 Li\n0.935179 0.513136 0.651964 Li\n0.252441 0.035701 0.391977 Mn\n0.748080 0.964775 0.608190 Mn\n0.752075 0.463363 0.891128 Mn\n0.751638 0.027815 0.106815 Mn\n0.244219 0.971986 0.895258 V\n0.245825 0.534840 0.108130 V\n0.254109 0.472171 0.606205 V\n0.745212 0.527261 0.394687 V\n0.043219 0.750391 0.489676 P\n0.113821 0.617700 0.846170 P\n0.116431 0.887238 0.147871 P\n0.384334 0.117838 0.651938 P\n0.385418 0.389191 0.353595 P\n0.456031 0.252584 0.010597 P\n0.543212 0.751145 0.989360 P\n0.616382 0.610660 0.648854 P\n0.615570 0.881855 0.349171 P\n0.883951 0.110608 0.851466 P\n0.883633 0.381118 0.149475 P\n0.956909 0.249797 0.509941 P\n0.051164 0.107151 0.895329 O\n0.044944 0.129884 0.445671 O\n0.054900 0.335191 0.601202 O\n0.055841 0.420104 0.187243 O\n0.101476 0.637268 0.581278 O\n0.125075 0.794136 0.829581 O\n0.139194 0.579468 0.969512 O\n0.130819 0.006049 0.248400 O\n0.176233 0.730302 0.188146 O\n0.188788 0.821216 0.434107 O\n0.229832 0.529079 0.776244 O\n0.236800 0.950062 0.062708 O\n0.266088 0.448786 0.437749 O\n0.267581 0.028641 0.723308 O\n0.311090 0.324172 0.065012 O\n0.326890 0.230015 0.312336 O\n0.362295 0.080283 0.527436 O\n0.372417 0.506067 0.254064 O\n0.372465 0.294251 0.668890 O\n0.399367 0.139977 0.917659 O\n0.445722 0.836252 0.900120 O\n0.446206 0.917451 0.309179 O\n0.448697 0.604937 0.605396 O\n0.451510 0.632635 0.056075 O\n0.546180 0.374543 0.946529 O\n0.553006 0.391577 0.397807 O\n0.554179 0.081688 0.690961 O\n0.549583 0.170409 0.103125 O\n0.601790 0.864305 0.084452 O\n0.628422 0.705389 0.331305 O\n0.629870 0.492035 0.749002 O\n0.636325 0.918212 0.473987 O\n0.672575 0.769734 0.689438 O\n0.686494 0.681331 0.935158 O\n0.732874 0.972823 0.279830 O\n0.734726 0.550784 0.563934 O\n0.763352 0.048969 0.935407 O\n0.769658 0.468548 0.221569 O\n0.811257 0.179775 0.565611 O\n0.829081 0.268223 0.809959 O\n0.870981 0.992671 0.750068 O\n0.862194 0.419325 0.025341 O\n0.875253 0.203086 0.165943 O\n0.899358 0.363067 0.418049 O\n0.942380 0.580282 0.807614 O\n0.945788 0.664535 0.398362 O\n0.954745 0.870185 0.553819 O\n0.950887 0.886588 0.102989 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.010548781597289,
"density_atomic": 0.08809142861815365,
"volume": 908.1473788644382,
"volume_molar": 6.83623918293337,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.36228899,
"energy_per_atom": -7.617028612375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.91428899,
"band_gap": 0.5802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0008097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.889000Z",
"spacegroup": 1
}
]
}