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{
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{
"id": "mp-772293",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.530973 0.000000 0.000000\n-0.077372 8.580081 0.000000\n-0.007004 -0.706981 10.090432\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.498737 0.742362 0.877618 Na\n0.501263 0.257638 0.122382 Na\n0.242043 0.913595 0.622717 Li\n0.223160 0.909081 0.128536 Li\n0.021666 0.725472 0.372098 Li\n0.477888 0.726549 0.372883 Li\n0.020366 0.722400 0.871411 Li\n0.522112 0.273451 0.627117 Li\n0.978334 0.274528 0.627902 Li\n0.979634 0.277600 0.128589 Li\n0.757957 0.086405 0.377283 Li\n0.776840 0.090919 0.871464 Li\n0.758040 0.661948 0.640181 Fe\n0.750478 0.659067 0.146078 Fe\n0.241960 0.338052 0.359819 Fe\n0.249522 0.340933 0.853922 Fe\n0.252706 0.589530 0.602162 P\n0.239728 0.588739 0.109440 P\n0.747294 0.410470 0.397838 P\n0.760272 0.411261 0.890560 P\n0.751333 0.964593 0.606543 C\n0.763878 0.959185 0.106403 C\n0.248667 0.035407 0.393457 C\n0.236122 0.040815 0.893597 C\n0.254742 0.889279 0.419212 O\n0.219486 0.897661 0.926419 O\n0.749566 0.922664 0.727881 O\n0.751923 0.924559 0.228826 O\n0.760338 0.857488 0.508667 O\n0.758987 0.846570 0.012540 O\n0.071595 0.693416 0.655969 O\n0.445876 0.687937 0.644612 O\n0.063748 0.697783 0.163649 O\n0.437249 0.681919 0.154220 O\n0.242463 0.570882 0.447532 O\n0.748364 0.574262 0.342600 O\n0.228169 0.568734 0.955173 O\n0.771936 0.573170 0.833922 O\n0.251636 0.425738 0.657400 O\n0.757537 0.429118 0.552468 O\n0.228064 0.426830 0.166078 O\n0.771831 0.431266 0.044827 O\n0.554124 0.312063 0.355388 O\n0.928405 0.306584 0.344031 O\n0.562751 0.318081 0.845780 O\n0.936252 0.302217 0.836351 O\n0.239662 0.142512 0.491333 O\n0.241013 0.153430 0.987460 O\n0.250434 0.077336 0.272119 O\n0.248077 0.075441 0.771174 O\n0.745258 0.110721 0.580788 O\n0.780514 0.102339 0.073581 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
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"spacegroup": 2
},
{
"id": "mp-562114",
"created_at": "2022-09-04T14:48:31.460320Z",
"structure_string": "V8 Co4 H16 C16 N8 O24\n1.0\n7.638644 0.000000 0.000000\n0.000000 10.506233 0.000000\n0.000000 0.000000 11.699940\nV Co H C N O\n8 4 16 16 8 24\ndirect\n0.404232 0.772071 0.352159 V\n0.095768 0.727929 0.852159 V\n0.095768 0.772071 0.147841 V\n0.904232 0.227929 0.852159 V\n0.404232 0.727929 0.647841 V\n0.904232 0.272071 0.147841 V\n0.595768 0.227929 0.647841 V\n0.595768 0.272071 0.352159 V\n0.750000 0.567117 0.250000 Co\n0.750000 0.932883 0.750000 Co\n0.250000 0.067117 0.250000 Co\n0.250000 0.432883 0.750000 Co\n0.281612 0.106766 0.509287 H\n0.373804 0.466263 0.187844 H\n0.781612 0.606766 0.990713 H\n0.126196 0.466263 0.312156 H\n0.626196 0.533737 0.812156 H\n0.373804 0.033737 0.812156 H\n0.873804 0.966263 0.312156 H\n0.281612 0.393234 0.490713 H\n0.626196 0.966263 0.187844 H\n0.218388 0.106766 0.990713 H\n0.873804 0.533737 0.687844 H\n0.718388 0.893234 0.490713 H\n0.218388 0.393234 0.009287 H\n0.126196 0.033737 0.687844 H\n0.781612 0.893234 0.009287 H\n0.718388 0.606766 0.509287 H\n0.655273 0.940851 0.005124 C\n0.429824 0.482028 0.103678 C\n0.344727 0.059149 0.994876 C\n0.570176 0.517972 0.896322 C\n0.429824 0.017972 0.896322 C\n0.344727 0.440851 0.005124 C\n0.155273 0.440851 0.494876 C\n0.655273 0.559149 0.994876 C\n0.070176 0.482028 0.396322 C\n0.929824 0.517972 0.603678 C\n0.570176 0.982028 0.103678 C\n0.929824 0.982028 0.396322 C\n0.070176 0.017972 0.603678 C\n0.844727 0.559149 0.505124 C\n0.155273 0.059149 0.505124 C\n0.844727 0.940851 0.494876 C\n0.414278 0.458786 0.901029 N\n0.085722 0.041214 0.401029 N\n0.914278 0.541214 0.401029 N\n0.585722 0.958786 0.901029 N\n0.585722 0.541214 0.098971 N\n0.414278 0.041214 0.098971 N\n0.914278 0.958786 0.598971 N\n0.085722 0.458786 0.598971 N\n0.910901 0.429729 0.174163 O\n0.250000 0.704999 0.250000 O\n0.750000 0.295001 0.750000 O\n0.603111 0.792645 0.670692 O\n0.664260 0.250000 0.500000 O\n0.164260 0.750000 0.000000 O\n0.410901 0.929729 0.325837 O\n0.835740 0.250000 0.000000 O\n0.603111 0.707355 0.329308 O\n0.250000 0.795001 0.750000 O\n0.396889 0.292645 0.670692 O\n0.589099 0.429729 0.325837 O\n0.410901 0.570271 0.674163 O\n0.896889 0.707355 0.170692 O\n0.089099 0.929729 0.174163 O\n0.396889 0.207355 0.329308 O\n0.910901 0.070271 0.825837 O\n0.103111 0.292645 0.829308 O\n0.750000 0.204999 0.250000 O\n0.896889 0.792645 0.829308 O\n0.089099 0.570271 0.825837 O\n0.589099 0.070271 0.674163 O\n0.103111 0.207355 0.170692 O\n0.335740 0.750000 0.500000 O\n",
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"volume_molar": 7.440193711436464,
"formula_full": "V8 Co4 H16 C16 N8 O24",
"formula_reduced": "V2CoH4C4(NO3)2",
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"energy": -564.51908073,
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"updated_at": "2021-11-28T01:40:02.974000Z",
"spacegroup": 52
},
{
"id": "mp-1202117",
"created_at": "2022-09-04T14:39:20.564603Z",
"structure_string": "Li2 Cu4 B2 P4 H4 O20\n1.0\n0.000000 -4.827701 0.000000\n-7.785930 2.413850 0.217640\n0.104529 0.000000 -9.795888\nLi Cu B P H O\n2 4 2 4 4 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.853937 0.293075 0.730361 Cu\n0.560862 0.706925 0.769639 Cu\n0.146063 0.706925 0.269639 Cu\n0.439138 0.293075 0.230361 Cu\n0.282192 0.000000 0.750000 B\n0.717808 0.000000 0.250000 B\n0.323681 0.285221 0.911479 P\n0.038461 0.714779 0.588521 P\n0.676319 0.714779 0.088521 P\n0.961539 0.285221 0.411479 P\n0.417859 0.148424 0.588867 H\n0.269436 0.851576 0.911133 H\n0.582141 0.851576 0.411133 H\n0.730564 0.148424 0.088867 H\n0.155362 0.104628 0.842396 O\n0.050735 0.895372 0.657604 O\n0.844638 0.895372 0.157604 O\n0.949265 0.104628 0.342396 O\n0.654812 0.316217 0.903533 O\n0.338595 0.683783 0.596467 O\n0.345188 0.683783 0.096467 O\n0.661405 0.316217 0.403533 O\n0.218966 0.419834 0.833595 O\n0.799133 0.580166 0.666405 O\n0.781034 0.580166 0.166405 O\n0.200867 0.419834 0.333595 O\n0.224951 0.292758 0.060196 O\n0.932193 0.707242 0.439804 O\n0.775049 0.707242 0.939804 O\n0.067807 0.292758 0.560196 O\n0.512402 0.106112 0.662560 O\n0.406290 0.893888 0.837440 O\n0.487598 0.893888 0.337440 O\n0.593710 0.106112 0.162560 O\n",
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"formula_full": "Li2 Cu4 B2 P4 H4 O20",
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"spacegroup": 15
},
{
"id": "mp-1192032",
"created_at": "2022-09-04T14:44:07.200744Z",
"structure_string": "Na1 Sr3 Be3 B3 O9 F4\n1.0\n4.177471 -5.316810 0.000000\n4.177471 5.316810 0.000000\n-2.589415 0.000000 6.246172\nNa Sr Be B O F\n1 3 3 3 9 4\ndirect\n0.283044 0.283044 0.283044 Na\n0.482526 0.876260 0.482526 Sr\n0.482526 0.482526 0.876260 Sr\n0.876260 0.482526 0.482526 Sr\n0.069418 0.794344 0.069418 Be\n0.069418 0.069418 0.794344 Be\n0.794344 0.069418 0.069418 Be\n0.934033 0.397278 0.934033 B\n0.934033 0.934033 0.397278 B\n0.397278 0.934033 0.934033 B\n0.310567 0.836641 0.065129 O\n0.065129 0.310567 0.836641 O\n0.836641 0.065129 0.310567 O\n0.065129 0.836641 0.310567 O\n0.310567 0.065129 0.836641 O\n0.836641 0.310567 0.065129 O\n0.897906 0.582559 0.897906 O\n0.897906 0.897906 0.582559 O\n0.582559 0.897906 0.897906 O\n0.545741 0.263229 0.545741 F\n0.545741 0.545741 0.263229 F\n0.263229 0.545741 0.545741 F\n0.998636 0.998636 0.998636 F\n",
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],
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},
{
"id": "mp-772515",
"created_at": "2022-09-04T14:48:01.943339Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.643176 0.000000 0.000000\n-0.053159 8.649343 0.000000\n-0.024382 -0.335851 10.012355\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.245298 0.913891 0.376124 Na\n0.500077 0.248178 0.375610 Na\n0.248566 0.920531 0.871630 Li\n0.025692 0.732882 0.616173 Li\n0.473810 0.733119 0.615759 Li\n0.025410 0.732054 0.110972 Li\n0.475236 0.734278 0.111632 Li\n0.523437 0.262842 0.883036 Li\n0.974288 0.264600 0.883945 Li\n0.972946 0.272153 0.388376 Li\n0.756172 0.083026 0.630949 Li\n0.762835 0.087657 0.125356 Li\n0.750997 0.650111 0.885707 Mn\n0.747253 0.643038 0.389277 Mn\n0.245254 0.354155 0.618965 Mn\n0.248742 0.351675 0.108910 Mn\n0.250859 0.595072 0.854771 P\n0.242836 0.585567 0.357172 P\n0.748919 0.409232 0.651255 P\n0.754370 0.409294 0.142446 P\n0.750319 0.962538 0.864276 C\n0.759259 0.956199 0.361486 C\n0.249460 0.047747 0.641866 C\n0.250452 0.038698 0.127231 C\n0.251191 0.898004 0.656732 O\n0.249894 0.890493 0.145576 O\n0.752743 0.919991 0.986504 O\n0.750250 0.920122 0.486161 O\n0.751023 0.859638 0.765822 O\n0.744358 0.848664 0.267650 O\n0.067317 0.689059 0.907437 O\n0.435723 0.689739 0.907288 O\n0.062468 0.683593 0.409863 O\n0.432173 0.672061 0.413492 O\n0.249202 0.588917 0.698083 O\n0.752068 0.578888 0.602913 O\n0.247427 0.582303 0.200509 O\n0.750952 0.578438 0.094594 O\n0.251837 0.424638 0.899914 O\n0.756258 0.418057 0.807564 O\n0.229577 0.416389 0.402697 O\n0.767236 0.417815 0.298342 O\n0.560247 0.316608 0.604690 O\n0.928619 0.311607 0.596538 O\n0.565876 0.313178 0.096897 O\n0.933659 0.312904 0.085327 O\n0.244103 0.139334 0.747077 O\n0.251332 0.135409 0.229972 O\n0.252421 0.106382 0.524873 O\n0.249581 0.091588 0.008122 O\n0.747519 0.108576 0.835087 O\n0.782459 0.099070 0.327351 O\n",
"nsites": 52,
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],
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"density": 2.7566770692105336,
"density_atomic": 0.09038746899551504,
"volume": 575.3009856109612,
"volume_molar": 6.662583682146044,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
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"energy": -380.20480186,
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"updated_at": "2021-11-28T01:38:26.347000Z",
"spacegroup": 1
},
{
"id": "mp-705559",
"created_at": "2022-09-04T14:47:55.117240Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n9.069849 0.000000 0.000000\n-1.075577 9.754364 0.000000\n-0.369063 -1.114280 9.881797\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.848907 0.490513 0.192395 Na\n0.793805 0.789748 0.371102 Na\n0.555931 0.135244 0.398118 Na\n0.444069 0.864756 0.601882 Na\n0.206195 0.210252 0.628898 Na\n0.151093 0.509487 0.807605 Na\n0.818269 0.414805 0.534704 Ca\n0.851522 0.921066 0.036814 Ca\n0.589157 0.645637 0.962969 Ca\n0.410843 0.354363 0.037031 Ca\n0.148478 0.078934 0.963186 Ca\n0.181731 0.585195 0.465296 Ca\n0.626019 0.139080 0.066228 Zr\n0.547132 0.507512 0.328767 Zr\n0.452868 0.492488 0.671233 Zr\n0.373981 0.860920 0.933772 Zr\n0.246617 0.609109 0.142380 Si\n0.168360 0.039452 0.343381 Si\n0.911372 0.221399 0.840062 Si\n0.058527 0.833702 0.708630 Si\n0.941473 0.166298 0.291370 Si\n0.088628 0.778601 0.159938 Si\n0.831640 0.960548 0.656619 Si\n0.753383 0.390891 0.857620 Si\n0.855867 0.143003 0.972481 O\n0.964487 0.885727 0.573658 O\n0.847839 0.128513 0.695813 O\n0.701216 0.486243 0.744827 O\n0.909074 0.751855 0.161751 O\n0.931979 0.328266 0.331976 O\n0.069168 0.094504 0.192250 O\n0.755383 0.556149 0.399846 O\n0.630661 0.301251 0.938704 O\n0.585386 0.535659 0.141502 O\n0.781625 0.079594 0.229523 O\n0.436019 0.725851 0.790758 O\n0.489327 0.280480 0.602152 O\n0.562607 0.366908 0.501942 O\n0.598596 0.910064 0.010406 O\n0.401404 0.089936 0.989594 O\n0.437393 0.633092 0.498058 O\n0.510673 0.719520 0.397848 O\n0.563981 0.274149 0.209242 O\n0.218375 0.920406 0.770477 O\n0.414614 0.464341 0.858498 O\n0.369339 0.698749 0.061296 O\n0.244617 0.443851 0.600154 O\n0.930832 0.905496 0.807750 O\n0.068021 0.671734 0.668024 O\n0.090926 0.248145 0.838249 O\n0.298784 0.513757 0.255173 O\n0.152161 0.871487 0.304187 O\n0.035513 0.114273 0.426342 O\n0.144133 0.856997 0.027519 O\n0.837888 0.517599 0.971363 F\n0.729699 0.974908 0.506389 F\n0.676279 0.884523 0.709587 F\n0.323721 0.115477 0.290413 F\n0.270301 0.025092 0.493611 F\n0.162112 0.482401 0.028637 F\n",
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],
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"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
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"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.540102 -0.138576 -0.061004\n4.323241 -7.609639 -0.007666\n4.318355 -2.565218 -7.189026\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.478127 0.529676 0.506718 Mg\n0.053965 0.651816 0.653314 Ti\n0.411870 0.869465 0.866309 Ti\n0.929789 0.379479 0.348252 Ti\n0.989297 0.013120 0.989324 Fe\n0.747602 0.140559 0.370016 Fe\n0.550455 0.156684 0.148958 Co\n0.258503 0.261277 0.545272 P\n0.229055 0.965885 0.257613 P\n0.237436 0.560892 0.956866 P\n0.736837 0.470258 0.047671 P\n0.730210 0.055507 0.757968 P\n0.735385 0.753775 0.472204 P\n0.029976 0.121481 0.318888 O\n0.047947 0.524135 0.110042 O\n0.097008 0.317903 0.476922 O\n0.223079 0.105969 0.739876 O\n0.459313 0.196292 0.403335 O\n0.261505 0.424062 0.571269 O\n0.214436 0.947098 0.097234 O\n0.246617 0.771659 0.417953 O\n0.556065 0.622546 0.003339 O\n0.254801 0.582298 0.761113 O\n0.770040 0.265085 0.073941 O\n0.546097 0.012795 0.833530 O\n0.397924 0.014873 0.205658 O\n0.208367 0.758553 0.944090 O\n0.707478 0.452351 0.248280 O\n0.413411 0.407346 0.002060 O\n0.707188 0.242965 0.583679 O\n0.763293 0.075299 0.902660 O\n0.710521 0.604219 0.446693 O\n0.554908 0.822286 0.627472 O\n0.768135 0.921551 0.287080 O\n0.916188 0.668511 0.525371 O\n0.918940 0.512196 0.896704 O\n0.903850 0.898709 0.680894 O\n",
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O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-766509",
"created_at": "2022-09-04T14:47:23.040409Z",
"structure_string": "Li12 Mn3 V1 P4 C4 O28\n1.0\n6.621030 0.000000 0.000000\n0.000000 8.529274 0.000000\n0.000000 0.794391 9.968482\nLi Mn V P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.909346 0.620653 Li\n0.000000 0.907816 0.120308 Li\n0.222730 0.726700 0.877196 Li\n0.777270 0.726700 0.877196 Li\n0.222872 0.725636 0.376851 Li\n0.777128 0.725636 0.376851 Li\n0.722262 0.273517 0.622902 Li\n0.277738 0.273517 0.622902 Li\n0.723000 0.273934 0.123367 Li\n0.277000 0.273934 0.123367 Li\n0.500000 0.091370 0.879120 Li\n0.500000 0.091624 0.379050 Li\n0.500000 0.659387 0.610227 Mn\n0.500000 0.659472 0.110274 Mn\n0.000000 0.340572 0.890117 Mn\n0.000000 0.331285 0.395952 V\n0.000000 0.590668 0.639111 P\n0.000000 0.588707 0.140877 P\n0.500000 0.409949 0.860137 P\n0.500000 0.410226 0.359871 P\n0.500000 0.967116 0.647891 C\n0.500000 0.967175 0.147912 C\n0.000000 0.032965 0.852027 C\n0.000000 0.034494 0.350826 C\n0.500000 0.930205 0.524609 O\n0.000000 0.887116 0.822491 O\n0.500000 0.930209 0.024958 O\n0.500000 0.855421 0.744761 O\n0.000000 0.888744 0.323490 O\n0.500000 0.855533 0.245082 O\n0.183920 0.690330 0.585987 O\n0.816080 0.690330 0.585987 O\n0.183455 0.689367 0.087064 O\n0.816545 0.689367 0.087064 O\n0.500000 0.579560 0.905768 O\n0.000000 0.575605 0.795997 O\n0.500000 0.579642 0.405951 O\n0.000000 0.572951 0.298008 O\n0.500000 0.423749 0.702962 O\n0.000000 0.421763 0.592140 O\n0.500000 0.424007 0.202912 O\n0.000000 0.420660 0.092570 O\n0.316172 0.310501 0.913616 O\n0.683828 0.310501 0.913616 O\n0.683189 0.310348 0.413714 O\n0.316811 0.310348 0.413714 O\n0.000000 0.144635 0.754836 O\n0.500000 0.112897 0.677252 O\n0.000000 0.146459 0.254257 O\n0.000000 0.069870 0.975037 O\n0.500000 0.113034 0.177455 O\n0.000000 0.075102 0.473715 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.7107106256224776,
"density_atomic": 0.09237122278996229,
"volume": 562.9458875762624,
"volume_molar": 6.519498798552669,
"formula_full": "Li12 Mn3 V1 P4 C4 O28",
"formula_reduced": "Li12Mn3VP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.57320645,
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"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.591000Z",
"spacegroup": 6
}
]
}