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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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"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-768847",
"created_at": "2022-09-04T14:40:13.151214Z",
"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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"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
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{
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"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",
"formula_reduced": "NaLi2NiPCO7",
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{
"id": "mp-771060",
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{
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"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.792165 0.000000 0.000000\n0.035216 8.759144 0.000000\n0.005585 0.297216 10.255728\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.744141 0.915795 0.124226 Na\n0.002382 0.748451 0.373058 Na\n0.998949 0.746258 0.873647 Na\n0.500732 0.747222 0.872911 Na\n0.499215 0.249919 0.126219 Na\n0.499386 0.252779 0.626225 Na\n0.759981 0.910514 0.624184 Li\n0.542636 0.716172 0.394163 Li\n0.038669 0.278601 0.109762 Li\n0.024208 0.272535 0.615927 Li\n0.240819 0.094747 0.373604 Li\n0.230373 0.098691 0.872456 Li\n0.254196 0.638603 0.115645 Mn\n0.252333 0.642914 0.609178 Mn\n0.758112 0.348140 0.388106 Mn\n0.755325 0.357145 0.890015 Mn\n0.753536 0.582659 0.148105 P\n0.755774 0.590630 0.641435 P\n0.253182 0.404715 0.357852 P\n0.247560 0.406690 0.857201 P\n0.237392 0.957283 0.134934 C\n0.236506 0.957761 0.635128 C\n0.735323 0.038148 0.373920 C\n0.753183 0.061231 0.851625 C\n0.714718 0.894313 0.351614 O\n0.749442 0.917908 0.822676 O\n0.244461 0.928624 0.011087 O\n0.236220 0.927208 0.512538 O\n0.252330 0.846161 0.221776 O\n0.254448 0.846662 0.722967 O\n0.935321 0.682159 0.110557 O\n0.569750 0.668541 0.093480 O\n0.934153 0.693378 0.601914 O\n0.570391 0.681286 0.592427 O\n0.737295 0.569165 0.300345 O\n0.269778 0.569621 0.410377 O\n0.748170 0.572563 0.793200 O\n0.249941 0.567958 0.916005 O\n0.771934 0.417851 0.095161 O\n0.228137 0.419755 0.206310 O\n0.767186 0.428842 0.583967 O\n0.222761 0.426571 0.705948 O\n0.437371 0.304946 0.390383 O\n0.076492 0.313425 0.417108 O\n0.436873 0.312692 0.888342 O\n0.076327 0.307191 0.914264 O\n0.750750 0.136072 0.275388 O\n0.768398 0.164826 0.758328 O\n0.744037 0.087041 0.492145 O\n0.742357 0.104515 0.971382 O\n0.216960 0.096185 0.175273 O\n0.220091 0.096938 0.675512 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7739381400489855,
"density_atomic": 0.08522498938905448,
"volume": 610.149679956175,
"volume_molar": 7.06616780262507,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.31558938,
"energy_per_atom": -7.256069026538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.40758938,
"band_gap": 2.1898,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0038326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.442000Z",
"spacegroup": 1
},
{
"id": "mp-772615",
"created_at": "2022-09-04T14:44:25.240415Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.675532 0.000000 0.000000\n0.000000 8.640531 0.000000\n0.000000 0.420365 9.977736\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.999168 0.248113 0.625945 Na\n0.499168 0.751887 0.374055 Na\n0.260854 0.086765 0.873647 Li\n0.243695 0.086590 0.371164 Li\n0.474477 0.269114 0.613713 Li\n0.024924 0.266070 0.117843 Li\n0.473886 0.265590 0.117173 Li\n0.524924 0.733930 0.882157 Li\n0.973886 0.734410 0.882827 Li\n0.974477 0.730886 0.386287 Li\n0.743695 0.913410 0.628836 Li\n0.760854 0.913235 0.126353 Li\n0.749539 0.350460 0.890348 Mn\n0.744678 0.354473 0.385280 Mn\n0.244678 0.645527 0.614720 Mn\n0.249539 0.649540 0.109652 Mn\n0.255320 0.407838 0.857086 P\n0.243837 0.405895 0.352895 P\n0.743837 0.594105 0.647105 P\n0.755320 0.592162 0.142914 P\n0.749105 0.038633 0.865413 C\n0.759014 0.043765 0.360963 C\n0.259014 0.956235 0.639037 C\n0.249105 0.961367 0.134587 C\n0.282146 0.099390 0.671394 O\n0.247470 0.107164 0.163368 O\n0.752209 0.081314 0.987880 O\n0.754384 0.081478 0.485205 O\n0.747395 0.142704 0.767101 O\n0.739342 0.149645 0.264831 O\n0.067769 0.311943 0.902416 O\n0.434485 0.311424 0.915034 O\n0.061300 0.303943 0.394983 O\n0.428469 0.313686 0.407726 O\n0.267666 0.418081 0.700882 O\n0.732468 0.427680 0.594428 O\n0.253963 0.420083 0.195938 O\n0.752434 0.422872 0.095651 O\n0.252434 0.577128 0.904349 O\n0.753963 0.579917 0.804062 O\n0.232468 0.572320 0.405572 O\n0.767666 0.581919 0.299118 O\n0.561300 0.696057 0.605017 O\n0.928469 0.686314 0.592274 O\n0.567769 0.688057 0.097584 O\n0.934485 0.688576 0.084966 O\n0.239342 0.850355 0.735169 O\n0.247395 0.857296 0.232899 O\n0.254384 0.918522 0.514795 O\n0.252209 0.918686 0.012120 O\n0.747470 0.892836 0.836632 O\n0.782146 0.900610 0.328606 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.755641319627998,
"density_atomic": 0.09035350825911825,
"volume": 575.5172212115216,
"volume_molar": 6.665087915268925,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.38700827,
"energy_per_atom": -7.315134774423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -354.47900827,
"band_gap": 3.6214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0038904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.128000Z",
"spacegroup": 4
}
]
}