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{
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{
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"structure_string": "Li12 V4 B8 O24\n1.0\n7.752785 0.000000 0.000000\n0.000000 6.047658 0.000000\n0.000000 5.119883 9.663286\nLi V B O\n12 4 8 24\ndirect\n0.706476 0.605179 0.873567 Li\n0.803109 0.046014 0.433307 Li\n0.552948 0.719446 0.615600 Li\n0.052948 0.280554 0.884400 Li\n0.206476 0.394821 0.626433 Li\n0.696891 0.046014 0.933307 Li\n0.303109 0.953986 0.066693 Li\n0.793524 0.605179 0.373567 Li\n0.947052 0.719446 0.115600 Li\n0.447052 0.280554 0.384400 Li\n0.196891 0.953986 0.566693 Li\n0.293524 0.394821 0.126433 Li\n0.627428 0.089990 0.173598 V\n0.127428 0.910010 0.326402 V\n0.872572 0.089990 0.673598 V\n0.372572 0.910010 0.826402 V\n0.909901 0.634394 0.625282 B\n0.942793 0.193643 0.111769 B\n0.409901 0.365606 0.874718 B\n0.442793 0.806357 0.388231 B\n0.557207 0.193643 0.611769 B\n0.590099 0.634394 0.125282 B\n0.057207 0.806357 0.888231 B\n0.090099 0.365606 0.374718 B\n0.793371 0.758675 0.669300 O\n0.452240 0.613688 0.793555 O\n0.981953 0.770355 0.495751 O\n0.823143 0.276028 0.007087 O\n0.880600 0.119887 0.243995 O\n0.481953 0.229645 0.004249 O\n0.113068 0.147819 0.099643 O\n0.613068 0.852181 0.400357 O\n0.380600 0.880113 0.256005 O\n0.323143 0.723972 0.492913 O\n0.952240 0.386312 0.706445 O\n0.293371 0.241325 0.830700 O\n0.706629 0.758675 0.169300 O\n0.047760 0.613688 0.293555 O\n0.676857 0.276028 0.507087 O\n0.619400 0.119887 0.743995 O\n0.386932 0.147819 0.599643 O\n0.886932 0.852181 0.900357 O\n0.518047 0.770355 0.995751 O\n0.119400 0.880113 0.756005 O\n0.176857 0.723972 0.992913 O\n0.018047 0.229645 0.504249 O\n0.547760 0.386312 0.206445 O\n0.206629 0.241325 0.330700 O\n",
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"formula_full": "Rb20 Li20 S20 O80",
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{
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"structure_string": "Li16 Cu4 P8 O32\n1.0\n10.372301 0.000000 0.000000\n0.000000 8.175349 0.000000\n0.000000 2.338797 7.935500\nLi Cu P O\n16 4 8 32\ndirect\n0.664037 0.095199 0.404073 Li\n0.335963 0.904801 0.595927 Li\n0.835543 0.830093 0.667527 Li\n0.574219 0.769086 0.482536 Li\n0.648077 0.852752 0.146156 Li\n0.164457 0.169907 0.332473 Li\n0.425781 0.230914 0.517464 Li\n0.351923 0.147248 0.853844 Li\n0.851923 0.352752 0.146156 Li\n0.925781 0.269086 0.482536 Li\n0.664457 0.330093 0.667527 Li\n0.164037 0.404801 0.595927 Li\n0.835963 0.595199 0.404073 Li\n0.335543 0.669907 0.332473 Li\n0.074219 0.730914 0.517464 Li\n0.148077 0.647248 0.853844 Li\n0.143338 0.926731 0.086135 Cu\n0.643338 0.573269 0.913865 Cu\n0.356662 0.426731 0.086135 Cu\n0.856662 0.073269 0.913865 Cu\n0.090359 0.545880 0.226470 P\n0.909641 0.454120 0.773530 P\n0.405642 0.527384 0.701973 P\n0.905642 0.972616 0.298027 P\n0.409641 0.045880 0.226470 P\n0.094358 0.027384 0.701973 P\n0.590359 0.954120 0.773530 P\n0.594358 0.472616 0.298027 P\n0.328645 0.904573 0.181330 O\n0.589980 0.797716 0.935510 O\n0.653930 0.902813 0.624512 O\n0.947061 0.997621 0.742669 O\n0.052939 0.002379 0.257331 O\n0.346070 0.097187 0.375488 O\n0.410020 0.202284 0.064490 O\n0.452172 0.021057 0.723271 O\n0.850334 0.129753 0.342647 O\n0.171521 0.055726 0.854270 O\n0.671355 0.095427 0.818670 O\n0.149666 0.870247 0.657353 O\n0.606462 0.308022 0.446318 O\n0.171355 0.404573 0.181330 O\n0.671521 0.444274 0.145730 O\n0.350334 0.370247 0.657353 O\n0.952172 0.478943 0.276729 O\n0.910020 0.297716 0.935510 O\n0.447061 0.502379 0.257331 O\n0.846070 0.402813 0.624512 O\n0.153930 0.597187 0.375488 O\n0.552939 0.497621 0.742669 O\n0.089980 0.702284 0.064490 O\n0.047828 0.521057 0.723271 O\n0.649666 0.629753 0.342647 O\n0.328479 0.555726 0.854270 O\n0.828645 0.595427 0.818670 O\n0.393538 0.691978 0.553682 O\n0.893538 0.808022 0.446318 O\n0.106462 0.191978 0.553682 O\n0.828479 0.944274 0.145730 O\n0.547828 0.978943 0.276729 O\n",
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{
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"structure_string": "Na8 Mn2 O8\n1.0\n8.673300 -0.194590 0.057802\n-1.041408 5.805491 -0.086581\n-1.827023 1.886901 4.993081\nNa Mn O\n8 2 8\ndirect\n0.180779 0.005997 0.640326 Na\n0.138849 0.515754 0.110618 Na\n0.314491 0.548568 0.678071 Na\n0.356461 0.039598 0.207286 Na\n0.572614 0.035578 0.746694 Na\n0.727609 0.526170 0.920018 Na\n0.767630 0.029768 0.398102 Na\n0.922409 0.519871 0.570961 Na\n0.503424 0.559746 0.310470 Mn\n0.991507 0.995307 0.007619 Mn\n0.124991 0.252438 0.862693 O\n0.104501 0.787753 0.321116 O\n0.390247 0.766901 0.996943 O\n0.369912 0.302640 0.455662 O\n0.549164 0.756761 0.513055 O\n0.662183 0.393921 0.321551 O\n0.946046 0.798554 0.804781 O\n0.832309 0.160651 0.996076 O\n",
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{
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"structure_string": "Ca2 Mn2 Si4 H8 O17\n1.0\n4.551994 3.162914 -0.112039\n4.551994 -3.162914 -0.112039\n0.018971 0.000000 -12.098967\nCa Mn Si H O\n2 2 4 8 17\ndirect\n0.682484 0.729151 0.737404 Ca\n0.270849 0.317516 0.262596 Ca\n0.005620 0.509772 0.996967 Mn\n0.490228 0.994380 0.003033 Mn\n0.027899 0.049203 0.846899 Si\n0.950797 0.972101 0.153101 Si\n0.108440 0.101616 0.603729 Si\n0.898384 0.891560 0.396271 Si\n0.950286 0.487012 0.517064 H\n0.512988 0.049714 0.482936 H\n0.463236 0.408180 0.902040 H\n0.591820 0.536764 0.097960 H\n0.449316 0.301180 0.668991 H\n0.698820 0.550684 0.331009 H\n0.280514 0.494645 0.755508 H\n0.505355 0.719486 0.244492 H\n0.857611 0.895176 0.907202 O\n0.104824 0.142389 0.092798 O\n0.989071 0.995611 0.713304 O\n0.004389 0.010929 0.286696 O\n0.925101 0.363671 0.861586 O\n0.636329 0.074899 0.138414 O\n0.086143 0.662351 0.129742 O\n0.337649 0.913857 0.870258 O\n0.045025 0.954975 0.500000 O\n0.415123 0.041956 0.612114 O\n0.958044 0.584877 0.387886 O\n0.941286 0.416147 0.595054 O\n0.583853 0.058714 0.404946 O\n0.370024 0.355449 0.961339 O\n0.644551 0.629976 0.038661 O\n0.445144 0.451005 0.716188 O\n0.548995 0.554856 0.283812 O\n",
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{
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"structure_string": "Li8 Mn4 P8 O28\n1.0\n8.462083 0.000000 0.000000\n0.000000 7.349857 0.000000\n0.000000 3.513224 9.339047\nLi Mn P O\n8 4 8 28\ndirect\n0.137859 0.169042 0.875368 Li\n0.637859 0.830958 0.124632 Li\n0.919725 0.553499 0.164768 Li\n0.115452 0.265141 0.384256 Li\n0.419725 0.446501 0.835232 Li\n0.913814 0.908399 0.717991 Li\n0.413814 0.091601 0.282009 Li\n0.615452 0.734859 0.615744 Li\n0.499392 0.018910 0.750664 Mn\n0.488318 0.483281 0.266666 Mn\n0.988318 0.516719 0.733334 Mn\n0.999392 0.981090 0.249336 Mn\n0.762929 0.154831 0.958120 P\n0.262929 0.845169 0.041880 P\n0.804203 0.574136 0.424096 P\n0.304203 0.425864 0.575904 P\n0.694251 0.576708 0.928195 P\n0.194251 0.423292 0.071805 P\n0.748245 0.143968 0.455988 P\n0.248245 0.856032 0.544012 P\n0.908144 0.219239 0.861882 O\n0.792796 0.052078 0.117995 O\n0.147315 0.973309 0.085661 O\n0.647315 0.026691 0.914339 O\n0.339130 0.653283 0.555664 O\n0.292796 0.947922 0.882005 O\n0.942826 0.669989 0.325016 O\n0.801592 0.590057 0.573286 O\n0.408144 0.780761 0.138118 O\n0.644823 0.637380 0.349402 O\n0.144823 0.362620 0.650598 O\n0.160550 0.646841 0.061585 O\n0.301592 0.409943 0.426714 O\n0.442826 0.330011 0.674984 O\n0.555308 0.675698 0.829621 O\n0.694830 0.581216 0.080755 O\n0.839130 0.346717 0.444336 O\n0.855117 0.646870 0.856389 O\n0.355117 0.353130 0.143611 O\n0.601168 0.197775 0.361293 O\n0.194830 0.418784 0.919245 O\n0.055308 0.324302 0.170379 O\n0.714096 0.029248 0.615837 O\n0.660550 0.353159 0.938415 O\n0.379884 0.959756 0.590564 O\n0.879884 0.040244 0.409436 O\n0.214096 0.970752 0.384163 O\n0.101168 0.802225 0.638707 O\n",
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{
"id": "mp-849343",
"created_at": "2022-09-04T14:42:07.563938Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n9.006313 0.000000 0.000000\n0.000000 6.986095 0.000000\n0.000000 0.606573 7.182753\nLi Mn P O\n2 2 8 24\ndirect\n0.352462 0.666860 0.693423 Li\n0.852462 0.333140 0.306577 Li\n0.926909 0.768030 0.233194 Mn\n0.426909 0.231970 0.766806 Mn\n0.369641 0.020434 0.415912 P\n0.569553 0.925074 0.091263 P\n0.733333 0.603623 0.588405 P\n0.386609 0.564492 0.064315 P\n0.886609 0.435508 0.935685 P\n0.233333 0.396377 0.411595 P\n0.069553 0.074926 0.908737 P\n0.869641 0.979566 0.584088 P\n0.947951 0.979546 0.782394 O\n0.543204 0.021434 0.897592 O\n0.977950 0.883478 0.457896 O\n0.721596 0.929783 0.172278 O\n0.737168 0.827070 0.630871 O\n0.310120 0.828300 0.478991 O\n0.529855 0.699234 0.091695 O\n0.267127 0.674436 0.962832 O\n0.790318 0.588437 0.388856 O\n0.860152 0.505983 0.720091 O\n0.940362 0.614172 0.022749 O\n0.582400 0.528674 0.635839 O\n0.082400 0.471326 0.364161 O\n0.440362 0.385828 0.977251 O\n0.360152 0.494017 0.279909 O\n0.290318 0.411563 0.611144 O\n0.767127 0.325564 0.037168 O\n0.029855 0.300766 0.908305 O\n0.810120 0.171700 0.521009 O\n0.237168 0.172930 0.369129 O\n0.221596 0.070217 0.827722 O\n0.477950 0.116522 0.542104 O\n0.043204 0.978566 0.102408 O\n0.447951 0.020454 0.217606 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7760707615101707,
"density_atomic": 0.07965811870221663,
"volume": 451.9313358953107,
"volume_molar": 7.559983662823339,
"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -274.6181808,
"energy_per_atom": -7.6282828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.7941808,
"band_gap": 0.9628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0044435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.940000Z",
"spacegroup": 4
}
]
}