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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": "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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{
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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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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.4387829,
"band_gap": 3.3549,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.499000Z",
"spacegroup": 7
},
{
"id": "mp-772444",
"created_at": "2022-09-04T14:46:35.218561Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.672049 0.000000 0.000000\n0.000000 8.644154 0.000000\n0.000000 0.410779 9.986839\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.248978 0.247097 0.627842 Na\n0.751022 0.247097 0.127842 Na\n0.506963 0.085063 0.872428 Li\n0.493037 0.085063 0.372428 Li\n0.722670 0.270716 0.615784 Li\n0.277330 0.270716 0.115784 Li\n0.776894 0.734058 0.885424 Li\n0.224452 0.736175 0.883686 Li\n0.775548 0.736175 0.383686 Li\n0.223106 0.734058 0.385424 Li\n0.988422 0.911378 0.628442 Li\n0.011578 0.911378 0.128442 Li\n0.002641 0.354812 0.886605 Mn\n0.997359 0.354812 0.386605 Mn\n0.497763 0.649957 0.610649 Mn\n0.502237 0.649957 0.110649 Mn\n0.505419 0.409922 0.852245 P\n0.494581 0.409922 0.352245 P\n0.993643 0.595142 0.642217 P\n0.006357 0.595142 0.142217 P\n0.998412 0.038465 0.865275 C\n0.001588 0.038465 0.365275 C\n0.509547 0.958095 0.639608 C\n0.490453 0.958095 0.139608 C\n0.534858 0.100898 0.672298 O\n0.465142 0.100898 0.172298 O\n0.996126 0.078933 0.988871 O\n0.003874 0.078933 0.488871 O\n0.000589 0.143897 0.768725 O\n0.999411 0.143897 0.268725 O\n0.320315 0.310245 0.897557 O\n0.688565 0.314988 0.904414 O\n0.311435 0.314988 0.404414 O\n0.679685 0.310245 0.397557 O\n0.513930 0.423167 0.695958 O\n0.978536 0.426861 0.593806 O\n0.486070 0.423167 0.195958 O\n0.021464 0.426861 0.093806 O\n0.497567 0.577314 0.903387 O\n0.998937 0.584471 0.799168 O\n0.502433 0.577314 0.403387 O\n0.001063 0.584471 0.299168 O\n0.815258 0.698438 0.592661 O\n0.181155 0.683405 0.587861 O\n0.818845 0.683405 0.087861 O\n0.184742 0.698438 0.092661 O\n0.493969 0.851653 0.735150 O\n0.506031 0.851653 0.235150 O\n0.498909 0.921313 0.515275 O\n0.501091 0.921313 0.015275 O\n0.998635 0.893534 0.834663 O\n0.001365 0.893534 0.334663 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.753412251965594,
"density_atomic": 0.09028042034233802,
"volume": 575.9831401185227,
"volume_molar": 6.670483740731821,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.60565359,
"energy_per_atom": -7.319339492115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.69765359,
"band_gap": 3.2920000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.577000Z",
"spacegroup": 7
}
]
}