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{
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"results": [
{
"id": "mp-760044",
"created_at": "2022-09-04T14:39:10.410863Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.173352 0.000168 5.305916\n-0.000131 6.374331 0.000209\n-8.900867 0.000184 0.072461\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.226892 0.470464 0.761387 Na\n0.773139 0.970453 0.238592 Na\n0.232133 0.940648 0.813367 Li\n0.767844 0.440632 0.186607 Li\n0.774193 0.768682 0.644707 Mn\n0.225661 0.268806 0.355298 Mn\n0.703801 0.266831 0.564107 P\n0.296175 0.766866 0.435858 P\n0.721172 0.734587 0.931218 C\n0.278835 0.234579 0.068851 C\n0.263986 0.200466 0.929248 O\n0.929885 0.758249 0.852002 O\n0.514869 0.746660 0.851141 O\n0.785562 0.074277 0.659551 O\n0.788385 0.459134 0.659346 O\n0.180104 0.768892 0.592767 O\n0.407279 0.270898 0.547003 O\n0.592684 0.770925 0.452950 O\n0.819885 0.268904 0.407243 O\n0.211630 0.959211 0.340648 O\n0.214418 0.574349 0.340423 O\n0.485197 0.246637 0.148937 O\n0.070158 0.258280 0.147976 O\n0.736102 0.700554 0.070770 O\n",
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],
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"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
"formula_anonymous": "ABCDEF7",
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"updated_at": "2021-11-28T01:34:36.234000Z",
"spacegroup": 4
},
{
"id": "mp-772313",
"created_at": "2022-09-04T14:41:10.531870Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.652213 0.000000 0.000000\n0.017203 8.718719 0.000000\n0.008307 0.175282 10.078820\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.745867 0.084159 0.877931 Na\n0.747905 0.084277 0.378604 Na\n0.002961 0.251580 0.124445 Na\n0.499579 0.748454 0.376342 Na\n0.979535 0.265075 0.616904 Li\n0.522155 0.266928 0.613884 Li\n0.518029 0.268049 0.115305 Li\n0.482151 0.736475 0.882055 Li\n0.019711 0.734690 0.885620 Li\n0.015917 0.733846 0.384437 Li\n0.245877 0.917806 0.628005 Li\n0.250881 0.912663 0.123413 Li\n0.252807 0.357822 0.884346 Mn\n0.252286 0.359809 0.391735 Mn\n0.753420 0.644641 0.615896 Mn\n0.751525 0.641968 0.108919 Mn\n0.749919 0.412513 0.849479 P\n0.751697 0.412768 0.355525 P\n0.250196 0.593391 0.651247 P\n0.250578 0.592942 0.145412 P\n0.250184 0.041461 0.865799 C\n0.243009 0.046028 0.365866 C\n0.750859 0.950471 0.633394 C\n0.742696 0.945822 0.132277 C\n0.751394 0.100198 0.640344 O\n0.723744 0.094350 0.141574 O\n0.247104 0.088400 0.987878 O\n0.250527 0.089820 0.488444 O\n0.252754 0.140814 0.767626 O\n0.258132 0.147708 0.269454 O\n0.938088 0.322928 0.898068 O\n0.566978 0.320625 0.904404 O\n0.937034 0.314346 0.398939 O\n0.566700 0.325910 0.414000 O\n0.746453 0.413428 0.693861 O\n0.247495 0.423402 0.603054 O\n0.734798 0.418182 0.200515 O\n0.267955 0.426274 0.093880 O\n0.747160 0.582180 0.895085 O\n0.245817 0.586465 0.806774 O\n0.768133 0.579106 0.404528 O\n0.234104 0.581861 0.300124 O\n0.437262 0.684466 0.604579 O\n0.069305 0.688631 0.597768 O\n0.433513 0.694286 0.103761 O\n0.066859 0.681855 0.088092 O\n0.753018 0.865323 0.740112 O\n0.755793 0.860001 0.238371 O\n0.748263 0.884759 0.518827 O\n0.749339 0.882227 0.017066 O\n0.250962 0.895914 0.839917 O\n0.221569 0.902902 0.336114 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.804195347897125,
"density_atomic": 0.08895591416457417,
"volume": 584.5592222659491,
"volume_molar": 6.7698036904647525,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.42125991,
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"band_gap": 3.4936,
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"updated_at": "2021-11-28T01:35:10.437000Z",
"spacegroup": 1
},
{
"id": "mp-758866",
"created_at": "2022-09-04T14:40:27.265525Z",
"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",
"nsites": 58,
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"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-S",
"density": 2.7874577284119737,
"density_atomic": 0.09233328354838029,
"volume": 628.159183460745,
"volume_molar": 6.522177624978053,
"formula_full": "Na4 Li8 Ni4 C8 S2 O32",
"formula_reduced": "Na2Li4Ni2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -398.97220548,
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"energy_uncorrected": -366.82420548,
"band_gap": 2.9563,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.219000Z",
"spacegroup": 70
},
{
"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",
"nsites": 52,
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"elements": [
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],
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"density": 3.022922359880185,
"density_atomic": 0.0861769903009944,
"volume": 603.4093302443862,
"volume_molar": 6.988107543517343,
"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.43341403,
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"updated_at": "2021-11-28T01:35:28.458000Z",
"spacegroup": 1
},
{
"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",
"nsites": 52,
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"elements": [
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],
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"density": 2.9968404607031496,
"density_atomic": 0.08543345166360115,
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"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.52836555,
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"updated_at": "2021-11-28T01:34:48.361000Z",
"spacegroup": 6
},
{
"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",
"nsites": 52,
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"elements": [
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],
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"formula_full": "Na4 Li8 Ni4 P4 C4 O28",
"formula_reduced": "NaLi2NiPCO7",
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"energy": -358.91012467,
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"updated_at": "2021-11-28T01:38:04.683000Z",
"spacegroup": 4
},
{
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"id": "mp-776520",
"created_at": "2022-09-04T14:47:08.467567Z",
"structure_string": "Na2 Li2 Ti2 Al2 P6 O24\n1.0\n4.263472 7.421395 0.000000\n-4.263472 7.421395 0.000000\n0.000000 4.985409 7.222550\nNa Li Ti Al P O\n2 2 2 2 6 24\ndirect\n0.988488 0.498342 0.747257 Na\n0.501658 0.011512 0.252743 Na\n0.845359 0.752697 0.002099 Li\n0.247303 0.154641 0.997901 Li\n0.357769 0.859420 0.675681 Ti\n0.140580 0.642231 0.324319 Ti\n0.847541 0.353742 0.192262 Al\n0.646258 0.152459 0.807738 Al\n0.957835 0.042165 0.000000 P\n0.466319 0.250695 0.504487 P\n0.749305 0.533681 0.495513 P\n0.250522 0.461457 0.000029 P\n0.538543 0.749478 0.999971 P\n0.030645 0.969355 0.500000 P\n0.713862 0.364622 0.668817 O\n0.863703 0.993043 0.679183 O\n0.942906 0.221667 0.016700 O\n0.988476 0.866113 0.173218 O\n0.921669 0.558904 0.486462 O\n0.485207 0.211259 0.686474 O\n0.635378 0.286138 0.331183 O\n0.778333 0.057094 0.983300 O\n0.441096 0.078331 0.513538 O\n0.278380 0.423934 0.490911 O\n0.788741 0.514793 0.313526 O\n0.576066 0.721620 0.509089 O\n0.417655 0.271174 0.983341 O\n0.221575 0.489973 0.172575 O\n0.728826 0.582345 0.016659 O\n0.560560 0.926946 0.986436 O\n0.218341 0.943420 0.511257 O\n0.363265 0.721670 0.171696 O\n0.510027 0.778425 0.827425 O\n0.073054 0.439440 0.013564 O\n0.006957 0.136297 0.320817 O\n0.056580 0.781659 0.488743 O\n0.133887 0.011524 0.826782 O\n0.278330 0.636735 0.828304 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.831604681186265,
"density_atomic": 0.08314077748531915,
"volume": 457.05610591276917,
"volume_molar": 7.243305802695169,
"formula_full": "Na2 Li2 Ti2 Al2 P6 O24",
"formula_reduced": "NaLiTiAl(PO4)3",
"formula_anonymous": "ABCDE3F12",
"energy": -293.46320595,
"energy_per_atom": -7.722715946052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.97520595,
"band_gap": 2.5748999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.030000Z",
"spacegroup": 5
}
]
}