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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
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{
"id": "mp-760210",
"created_at": "2022-09-04T14:47:18.674788Z",
"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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"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": "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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"id": "mp-1176546",
"created_at": "2022-09-04T14:43:12.356999Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.792468 0.000000 0.000000\n-0.155899 8.877822 0.000000\n-0.033650 -0.155700 10.287597\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.234749 0.918061 0.878773 Na\n0.247144 0.915548 0.379022 Na\n0.501607 0.747377 0.626596 Na\n0.999228 0.743465 0.125543 Na\n0.500449 0.742583 0.124322 Na\n0.501306 0.252938 0.873753 Na\n0.503275 0.255235 0.377582 Na\n0.997172 0.254073 0.375407 Na\n0.036988 0.719320 0.609414 Li\n0.970295 0.275266 0.888323 Li\n0.777875 0.088022 0.630422 Li\n0.755482 0.099686 0.122638 Li\n0.749975 0.640036 0.883340 Mn\n0.754537 0.635479 0.394433 Mn\n0.247497 0.353653 0.616852 Mn\n0.244385 0.358725 0.107051 Mn\n0.238483 0.586698 0.850086 P\n0.251954 0.585693 0.358802 P\n0.758628 0.406503 0.650905 P\n0.747207 0.407723 0.142625 P\n0.759956 0.957593 0.867449 C\n0.750681 0.948269 0.362916 C\n0.239817 0.051116 0.632256 C\n0.248531 0.059822 0.132793 C\n0.223973 0.905907 0.640771 O\n0.254578 0.915321 0.144301 O\n0.753829 0.923732 0.990049 O\n0.748660 0.921065 0.486617 O\n0.747303 0.851983 0.778489 O\n0.758591 0.836943 0.278723 O\n0.065218 0.682469 0.901122 O\n0.431600 0.672030 0.890281 O\n0.073269 0.678719 0.408376 O\n0.439284 0.679515 0.398179 O\n0.227721 0.575914 0.697950 O\n0.769974 0.569960 0.596430 O\n0.242168 0.569853 0.207187 O\n0.747240 0.566474 0.082539 O\n0.230166 0.422878 0.902520 O\n0.772228 0.421053 0.802466 O\n0.252745 0.426372 0.416610 O\n0.757677 0.427362 0.293554 O\n0.564783 0.322038 0.612269 O\n0.927513 0.305014 0.600764 O\n0.560962 0.312297 0.104583 O\n0.922995 0.310128 0.094387 O\n0.249572 0.135815 0.736216 O\n0.242163 0.146774 0.235743 O\n0.246341 0.115535 0.519423 O\n0.247953 0.121027 0.019023 O\n0.778725 0.096567 0.830642 O\n0.745547 0.084373 0.319482 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8141721603874315,
"density_atomic": 0.08382148801185732,
"volume": 620.3659853025291,
"volume_molar": 7.184483242707541,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.66167788,
"energy_per_atom": -7.224263036153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.75367788,
"band_gap": 3.428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.003824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.721000Z",
"spacegroup": 1
},
{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
"volume_molar": 6.9733846749421575,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.77375702,
"energy_per_atom": -7.298990654615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.81975702,
"band_gap": 3.5916,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.563000Z",
"spacegroup": 2
}
]
}