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{
"id": "mp-1204808",
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"structure_string": "Na4 Li4 Ni2 P12 H48 O60\n1.0\n5.209286 9.016698 0.000000\n-5.209286 9.016698 0.000000\n0.000000 5.656996 13.947371\nNa Li Ni P H O\n4 4 2 12 48 60\ndirect\n0.359692 0.866155 0.905389 Na\n0.133845 0.640308 0.594611 Na\n0.640309 0.133845 0.094611 Na\n0.866155 0.359691 0.405389 Na\n0.228479 0.247655 0.752561 Li\n0.752345 0.771521 0.747439 Li\n0.771521 0.752345 0.247439 Li\n0.247655 0.228479 0.252561 Li\n0.741779 0.258221 0.750000 Ni\n0.258221 0.741779 0.250000 Ni\n0.785229 0.902114 0.536093 P\n0.097886 0.214771 0.963907 P\n0.214771 0.097886 0.463907 P\n0.902114 0.785229 0.036093 P\n0.267460 0.295446 0.539095 P\n0.704554 0.732540 0.960905 P\n0.732540 0.704554 0.460905 P\n0.295446 0.267460 0.039095 P\n0.588437 0.225273 0.464707 P\n0.774727 0.411563 0.035293 P\n0.411563 0.774727 0.535293 P\n0.225273 0.588437 0.964707 P\n0.388559 0.396105 0.700102 H\n0.603895 0.611441 0.799898 H\n0.611441 0.603895 0.299898 H\n0.396105 0.388559 0.200102 H\n0.261682 0.463782 0.782036 H\n0.536218 0.738318 0.717964 H\n0.738318 0.536218 0.217964 H\n0.463782 0.261682 0.282036 H\n0.484489 0.103294 0.799556 H\n0.896706 0.515511 0.700444 H\n0.515511 0.896706 0.200444 H\n0.103294 0.484489 0.299556 H\n0.490476 0.032058 0.722202 H\n0.967942 0.509524 0.777798 H\n0.509524 0.967942 0.277798 H\n0.032058 0.490476 0.222202 H\n0.191501 0.846399 0.804674 H\n0.153601 0.808499 0.695326 H\n0.808499 0.153601 0.195326 H\n0.846399 0.191501 0.304674 H\n0.274842 0.922528 0.716889 H\n0.077472 0.725158 0.783111 H\n0.725158 0.077472 0.283111 H\n0.922528 0.274842 0.216889 H\n0.502641 0.454738 0.852193 H\n0.545262 0.497359 0.647807 H\n0.497359 0.545262 0.147807 H\n0.454738 0.502641 0.352193 H\n0.649255 0.386061 0.898906 H\n0.613939 0.350745 0.601094 H\n0.350745 0.613939 0.101094 H\n0.386061 0.649255 0.398906 H\n0.981874 0.312909 0.652342 H\n0.687091 0.018126 0.847658 H\n0.018126 0.687091 0.347658 H\n0.312909 0.981874 0.152342 H\n0.840607 0.436612 0.602905 H\n0.563388 0.159393 0.897095 H\n0.159393 0.563388 0.397095 H\n0.436612 0.840607 0.102905 H\n0.951492 0.189353 0.847283 H\n0.810647 0.048508 0.652717 H\n0.048508 0.810647 0.152717 H\n0.189353 0.951492 0.347283 H\n0.884749 0.068155 0.893484 H\n0.931845 0.115251 0.606516 H\n0.115251 0.931845 0.106516 H\n0.068155 0.884749 0.393484 H\n0.186097 0.244945 0.635884 O\n0.755055 0.813903 0.864116 O\n0.813903 0.755055 0.364116 O\n0.244945 0.186097 0.135884 O\n0.444071 0.216978 0.547247 O\n0.783022 0.555929 0.952753 O\n0.555929 0.783022 0.452753 O\n0.216978 0.444071 0.047247 O\n0.280491 0.419880 0.727524 O\n0.580120 0.719509 0.772476 O\n0.719509 0.580120 0.272476 O\n0.419880 0.280491 0.227524 O\n0.423809 0.071938 0.779664 O\n0.928062 0.576191 0.720336 O\n0.576191 0.928062 0.220336 O\n0.071938 0.423809 0.279664 O\n0.233216 0.918970 0.785257 O\n0.081030 0.766784 0.714743 O\n0.766784 0.081030 0.214743 O\n0.918970 0.233216 0.285257 O\n0.545130 0.299230 0.368078 O\n0.700770 0.454870 0.131922 O\n0.454870 0.700770 0.631922 O\n0.299230 0.545130 0.868078 O\n0.724907 0.939072 0.635039 O\n0.060928 0.275093 0.864961 O\n0.275093 0.060928 0.364961 O\n0.939072 0.724907 0.135039 O\n0.215028 0.461769 0.498334 O\n0.538231 0.784972 0.001666 O\n0.784972 0.538231 0.501666 O\n0.461769 0.215028 0.998334 O\n0.664398 0.283290 0.500535 O\n0.716710 0.335602 0.999465 O\n0.335602 0.716710 0.499465 O\n0.283290 0.664398 0.000535 O\n0.723965 0.784053 0.540164 O\n0.215947 0.276035 0.959836 O\n0.276035 0.215947 0.459836 O\n0.784053 0.723965 0.040164 O\n0.951578 0.840322 0.496682 O\n0.159678 0.048422 0.003318 O\n0.048422 0.159678 0.503318 O\n0.840322 0.951578 0.996682 O\n0.695974 0.047223 0.458968 O\n0.952777 0.304026 0.041032 O\n0.304026 0.952777 0.541032 O\n0.047223 0.695974 0.958968 O\n0.613889 0.422509 0.836745 O\n0.577491 0.386111 0.663255 O\n0.386111 0.577491 0.163255 O\n0.422509 0.613889 0.336745 O\n0.871154 0.378669 0.666641 O\n0.621331 0.128846 0.833359 O\n0.128846 0.621331 0.333359 O\n0.378669 0.871154 0.166641 O\n0.899359 0.141980 0.834565 O\n0.858020 0.100641 0.665435 O\n0.100641 0.858020 0.165435 O\n0.141980 0.899359 0.334565 O\n",
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"volume_molar": 6.069537858340216,
"formula_full": "Na4 Li4 Ni2 P12 H48 O60",
"formula_reduced": "Na2Li2NiP6(H4O5)6",
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"updated_at": "2021-11-28T01:38:16.916000Z",
"spacegroup": 15
},
{
"id": "mp-771060",
"created_at": "2022-09-04T14:41:49.234462Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.142209 5.167799 -0.002394\n-8.792936 0.012440 6.595546\n8.839606 -0.025684 6.647882\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.768386 0.078852 0.161001 Na\n0.768317 0.578829 0.660989 Na\n0.255400 0.111525 0.380177 Na\n0.255399 0.611545 0.880161 Na\n0.747305 0.889144 0.619975 Na\n0.747361 0.389100 0.120016 Na\n0.746571 0.130836 0.863403 Na\n0.746494 0.630873 0.363441 Na\n0.224630 0.918255 0.835652 Na\n0.224620 0.418282 0.335676 Na\n0.229848 0.864180 0.152205 Li\n0.229903 0.364127 0.652213 Li\n0.785362 0.705049 0.051024 Ni\n0.220369 0.299339 0.948828 Ni\n0.785240 0.205272 0.551025 Ni\n0.220415 0.799093 0.448888 Ni\n0.717901 0.916692 0.330408 P\n0.717974 0.416697 0.830314 P\n0.293464 0.088087 0.667049 P\n0.293418 0.588062 0.167093 P\n0.710901 0.344381 0.408639 C\n0.711062 0.844281 0.908636 C\n0.278760 0.650204 0.591455 C\n0.278933 0.150251 0.091429 C\n0.296697 0.070936 0.157810 O\n0.296652 0.570985 0.657914 O\n0.940741 0.311771 0.433336 O\n0.940983 0.811747 0.933321 O\n0.512858 0.303902 0.462054 O\n0.512979 0.803786 0.962015 O\n0.824655 0.876227 0.192475 O\n0.824831 0.376267 0.692510 O\n0.774991 0.061529 0.379378 O\n0.775137 0.561518 0.879352 O\n0.159883 0.170593 0.594426 O\n0.159877 0.670571 0.094428 O\n0.417344 0.892468 0.332015 O\n0.417423 0.392589 0.831982 O\n0.592861 0.103377 0.654225 O\n0.592790 0.603246 0.154145 O\n0.848843 0.841948 0.411034 O\n0.848811 0.341971 0.911029 O\n0.217493 0.945042 0.617200 O\n0.217408 0.444981 0.117150 O\n0.213535 0.126832 0.809338 O\n0.213529 0.626767 0.309254 O\n0.483731 0.697983 0.549911 O\n0.483932 0.198010 0.049938 O\n0.054211 0.686188 0.563004 O\n0.054425 0.186153 0.062994 O\n0.682736 0.914808 0.834062 O\n0.682612 0.414856 0.334007 O\n",
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"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
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{
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"structure_string": "Na4 Li8 Ni4 P4 C4 O28\n1.0\n0.366694 5.054724 0.000037\n-0.001249 0.000137 13.142522\n8.461381 0.140520 -0.000733\nNa Li Ni P C O\n4 8 4 4 4 28\ndirect\n0.271980 0.010835 0.266840 Na\n0.271978 0.510892 0.266899 Na\n0.727834 0.260994 0.733179 Na\n0.727943 0.761010 0.733143 Na\n0.786074 0.136900 0.102172 Li\n0.786170 0.636856 0.102138 Li\n0.213916 0.386883 0.897876 Li\n0.213942 0.886922 0.897776 Li\n0.263769 0.247418 0.276846 Li\n0.263965 0.747390 0.276855 Li\n0.736180 0.997531 0.723181 Li\n0.736181 0.497560 0.723221 Li\n0.790025 0.875692 0.336574 Ni\n0.210219 0.625757 0.663289 Ni\n0.789719 0.375710 0.336783 Ni\n0.210132 0.125778 0.663231 Ni\n0.730083 0.128072 0.411730 P\n0.730180 0.628035 0.411704 P\n0.269801 0.378037 0.588306 P\n0.269897 0.878035 0.588245 P\n0.689117 0.382099 0.047362 C\n0.689140 0.882120 0.047266 C\n0.310816 0.132071 0.952684 C\n0.310989 0.632065 0.952707 C\n0.388981 0.144473 0.092586 O\n0.389143 0.644428 0.092623 O\n0.610988 0.394575 0.907468 O\n0.611007 0.894633 0.907384 O\n0.937549 0.381426 0.073971 O\n0.937605 0.881480 0.073891 O\n0.062374 0.131453 0.926064 O\n0.062549 0.631439 0.926102 O\n0.514664 0.369816 0.169559 O\n0.514767 0.869814 0.169476 O\n0.485229 0.119901 0.830432 O\n0.485381 0.619870 0.830450 O\n0.797720 0.034166 0.302845 O\n0.797667 0.534156 0.302876 O\n0.202196 0.284251 0.697236 O\n0.202249 0.784242 0.697281 O\n0.843704 0.219272 0.308818 O\n0.843814 0.719263 0.308695 O\n0.156162 0.469348 0.691184 O\n0.156313 0.969340 0.691059 O\n0.148600 0.370682 0.427954 O\n0.148711 0.870616 0.427927 O\n0.851265 0.120792 0.572095 O\n0.851369 0.620807 0.572031 O\n0.423176 0.139448 0.443553 O\n0.423240 0.639477 0.443588 O\n0.576710 0.389428 0.556451 O\n0.576837 0.889367 0.556349 O\n",
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"formula_full": "Na4 Li8 Ni4 P4 C4 O28",
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{
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"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.191566 5.171517 6.709526\n-0.191589 -5.171589 6.709577\n8.581503 -5.105476 0.000015\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.946530 0.803452 0.915804 Na\n0.446537 0.303439 0.915780 Na\n0.266362 0.742506 0.267000 Na\n0.766426 0.242447 0.266970 Na\n0.507457 0.983580 0.266993 Na\n0.007513 0.483571 0.266967 Na\n0.986919 0.520588 0.728400 Na\n0.486887 0.020669 0.728395 Na\n0.229338 0.763085 0.728385 Na\n0.729417 0.263055 0.728386 Na\n0.563952 0.686020 0.104608 Li\n0.063924 0.186036 0.104552 Li\n0.935365 0.814584 0.343352 Ni\n0.435394 0.314695 0.343259 Ni\n0.058235 0.191710 0.651058 Ni\n0.558399 0.691856 0.651113 Ni\n0.689838 0.560156 0.411321 P\n0.189811 0.060194 0.411292 P\n0.803272 0.946755 0.582399 P\n0.303300 0.446777 0.582405 P\n0.762915 0.987049 0.060545 C\n0.262901 0.487061 0.060494 C\n0.746209 0.503769 0.946358 C\n0.246231 0.003783 0.946382 C\n0.358145 0.891756 0.082033 O\n0.858177 0.391772 0.081985 O\n0.905610 0.844360 0.118655 O\n0.405599 0.344379 0.118593 O\n0.710071 0.039874 0.155852 O\n0.210103 0.539885 0.155826 O\n0.658213 0.091765 0.429912 O\n0.158200 0.591781 0.429920 O\n0.559407 0.690551 0.448289 O\n0.059419 0.190623 0.448255 O\n0.935694 0.814212 0.548002 O\n0.435707 0.314344 0.547898 O\n0.836119 0.413915 0.563168 O\n0.336069 0.913950 0.563184 O\n0.769252 0.480773 0.828169 O\n0.269280 0.980791 0.828196 O\n0.611333 0.638658 0.923244 O\n0.111351 0.138692 0.923261 O\n0.177277 0.572668 0.915271 O\n0.677333 0.072638 0.915310 O\n0.583769 0.483051 0.308596 O\n0.083679 0.983141 0.308570 O\n0.766913 0.666239 0.308583 O\n0.266851 0.166255 0.308512 O\n0.722870 0.841473 0.682166 O\n0.222993 0.341279 0.682161 O\n0.908757 0.027119 0.682082 O\n0.408681 0.527215 0.682087 O\n",
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{
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"structure_string": "Na4 Li8 Ni4 C8 S2 O32\n1.0\n0.000000 6.881215 6.920033\n6.595784 0.000000 6.920033\n6.595784 6.881215 0.000000\nNa Li Ni C S O\n4 8 4 8 2 32\ndirect\n0.525842 0.525842 0.974158 Na\n0.275842 0.275842 0.724158 Na\n0.974158 0.974158 0.525842 Na\n0.724158 0.724158 0.275842 Na\n0.453461 0.810852 0.136475 Li\n0.650789 0.113525 0.439148 Li\n0.136475 0.599211 0.453461 Li\n0.439148 0.796539 0.650789 Li\n0.810852 0.453461 0.599211 Li\n0.113525 0.650789 0.796539 Li\n0.599211 0.136475 0.810852 Li\n0.796539 0.439148 0.113525 Li\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.284191 0.898854 0.904491 C\n0.337536 0.345509 0.351146 C\n0.898854 0.284191 0.912464 C\n0.904491 0.912464 0.284191 C\n0.345509 0.337536 0.965809 C\n0.351146 0.965809 0.337536 C\n0.912464 0.904491 0.898854 C\n0.965809 0.351146 0.345509 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.282067 0.920015 0.029194 O\n0.481277 0.220806 0.329985 O\n0.314382 0.487733 0.231265 O\n0.283380 0.018735 0.762267 O\n0.296901 0.752046 0.915190 O\n0.560726 0.565895 0.564264 O\n0.487733 0.314382 0.966620 O\n0.214137 0.334810 0.497954 O\n0.940885 0.685736 0.684105 O\n0.018735 0.283380 0.935618 O\n0.915190 0.035863 0.296901 O\n0.497954 0.953099 0.214137 O\n0.029194 0.768723 0.282067 O\n0.329985 0.967933 0.481277 O\n0.565895 0.560726 0.309115 O\n0.564264 0.309115 0.560726 O\n0.685736 0.940885 0.689274 O\n0.684105 0.689274 0.940885 O\n0.920015 0.282067 0.768723 O\n0.220806 0.481277 0.967933 O\n0.752046 0.296901 0.035863 O\n0.334810 0.214137 0.953099 O\n0.231265 0.966620 0.314382 O\n0.309115 0.564264 0.565895 O\n0.035863 0.915190 0.752046 O\n0.762267 0.935618 0.283380 O\n0.689274 0.684105 0.685736 O\n0.953099 0.497954 0.334810 O\n0.966620 0.231265 0.487733 O\n0.935618 0.762267 0.018735 O\n0.768723 0.029194 0.920015 O\n0.967933 0.329985 0.220806 O\n",
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"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.813055 0.000000 0.000000\n-0.046153 8.979896 0.000000\n-0.026938 -0.026310 10.351717\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.247845 0.917797 0.879490 Na\n0.250293 0.917592 0.380646 Na\n0.000682 0.741954 0.623929 Na\n0.499287 0.741660 0.623725 Na\n0.002015 0.740762 0.124321 Na\n0.498196 0.740611 0.124010 Na\n0.502003 0.258143 0.875039 Na\n0.501489 0.259225 0.377438 Na\n0.998639 0.258815 0.377493 Na\n0.751794 0.084219 0.119709 Na\n0.991987 0.267468 0.877873 Li\n0.752846 0.084765 0.622605 Li\n0.749579 0.637176 0.887850 Mn\n0.750087 0.637478 0.389772 Mn\n0.248896 0.359249 0.612692 Mn\n0.247788 0.360934 0.109132 Mn\n0.245885 0.585627 0.850312 P\n0.249982 0.588267 0.351812 P\n0.753032 0.404591 0.649991 P\n0.749811 0.411417 0.146651 P\n0.755773 0.944785 0.864287 C\n0.750063 0.943977 0.371714 C\n0.248339 0.061135 0.633211 C\n0.249051 0.060942 0.131533 C\n0.250578 0.917152 0.643817 O\n0.250805 0.916946 0.142049 O\n0.750175 0.883501 0.978366 O\n0.750628 0.890206 0.488680 O\n0.749220 0.859453 0.762436 O\n0.750473 0.853793 0.272530 O\n0.065599 0.680786 0.890909 O\n0.432432 0.673819 0.893487 O\n0.066853 0.680515 0.392010 O\n0.434187 0.681015 0.392142 O\n0.248632 0.570226 0.700100 O\n0.750368 0.562478 0.588516 O\n0.249444 0.569716 0.201632 O\n0.749776 0.569412 0.086331 O\n0.236378 0.426345 0.908867 O\n0.761959 0.423504 0.800551 O\n0.250302 0.431684 0.414082 O\n0.752938 0.429152 0.296887 O\n0.568226 0.311193 0.612303 O\n0.932158 0.310657 0.606323 O\n0.564838 0.319746 0.106891 O\n0.931177 0.319400 0.102903 O\n0.245159 0.145252 0.735807 O\n0.248407 0.144706 0.234357 O\n0.249717 0.122773 0.519500 O\n0.247964 0.123079 0.018122 O\n0.767049 0.088478 0.851001 O\n0.749202 0.086423 0.354168 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8407534957080305,
"density_atomic": 0.0821065400112256,
"volume": 633.3234842546108,
"volume_molar": 7.334544555374826,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.84751271,
"energy_per_atom": -7.1893752444230765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.93951271,
"band_gap": 3.0622000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0048842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.502000Z",
"spacegroup": 1
},
{
"id": "mp-772307",
"created_at": "2022-09-04T14:42:29.175900Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.634612 0.000000 0.000000\n-0.067052 8.656214 0.000000\n-0.014140 -0.270257 9.982267\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.253239 0.084129 0.123117 Na\n0.997934 0.250245 0.874103 Na\n0.256909 0.080237 0.622840 Li\n0.020140 0.263332 0.384815 Li\n0.478470 0.264749 0.386280 Li\n0.482436 0.266488 0.881667 Li\n0.520045 0.735151 0.115556 Li\n0.980176 0.734759 0.114836 Li\n0.515676 0.738311 0.616918 Li\n0.984661 0.739401 0.617100 Li\n0.749472 0.916054 0.375225 Li\n0.741935 0.914152 0.874616 Li\n0.746721 0.358216 0.115296 Mn\n0.748874 0.356177 0.609902 Mn\n0.250470 0.647748 0.388048 Mn\n0.249473 0.643594 0.887583 Mn\n0.249782 0.413644 0.150486 P\n0.254441 0.407255 0.645643 P\n0.750291 0.594726 0.353636 P\n0.745431 0.594711 0.852816 P\n0.749385 0.042318 0.134828 C\n0.747999 0.041910 0.632999 C\n0.250086 0.957988 0.371433 C\n0.258408 0.946962 0.859045 C\n0.248111 0.106940 0.355644 O\n0.275838 0.095144 0.842838 O\n0.750444 0.088780 0.012235 O\n0.749592 0.089043 0.511164 O\n0.746480 0.142124 0.234262 O\n0.744115 0.141396 0.732842 O\n0.060979 0.322422 0.101532 O\n0.432412 0.321235 0.094840 O\n0.065067 0.311877 0.600303 O\n0.434311 0.311836 0.589197 O\n0.254562 0.416345 0.307404 O\n0.750438 0.423644 0.399169 O\n0.267162 0.415997 0.801864 O\n0.732764 0.426658 0.902581 O\n0.251332 0.584300 0.104568 O\n0.749623 0.588949 0.196746 O\n0.251233 0.576322 0.597119 O\n0.748945 0.585517 0.695946 O\n0.566832 0.688729 0.406126 O\n0.935251 0.689005 0.406642 O\n0.566269 0.696004 0.902451 O\n0.933945 0.684239 0.906397 O\n0.250348 0.863868 0.267975 O\n0.247493 0.854810 0.754086 O\n0.252029 0.903510 0.491260 O\n0.251016 0.889245 0.977173 O\n0.750817 0.895132 0.160162 O\n0.750137 0.894675 0.658687 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7663575731913874,
"density_atomic": 0.09070487877238129,
"volume": 573.2877955825401,
"volume_molar": 6.639268848054158,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.27421087,
"energy_per_atom": -7.312965593653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.36621087,
"band_gap": 3.5518,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.757000Z",
"spacegroup": 1
}
]
}