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{
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"results": [
{
"id": "mp-762165",
"created_at": "2022-09-04T14:46:11.918417Z",
"structure_string": "Li3 Ni5 O10\n1.0\n2.467692 4.338221 0.005289\n3.255128 0.002228 4.860829\n4.106638 -1.425501 -4.823799\nLi Ni O\n3 5 10\ndirect\n0.599978 0.299986 0.800009 Li\n0.398114 0.698231 0.195154 Li\n0.801889 0.901706 0.404782 Li\n0.999125 0.005752 0.993854 Ni\n0.200881 0.594085 0.606166 Ni\n0.599949 0.800058 0.800043 Ni\n0.398239 0.200776 0.200861 Ni\n0.801775 0.399331 0.399154 Ni\n0.094658 0.080520 0.284139 O\n0.105228 0.519239 0.315311 O\n0.676983 0.340890 0.128161 O\n0.523269 0.258775 0.471633 O\n0.666605 0.880764 0.089206 O\n0.533592 0.719300 0.510804 O\n0.331558 0.126850 0.916929 O\n0.868193 0.473136 0.683052 O\n0.319250 0.670241 0.885741 O\n0.880716 0.930358 0.714998 O\n",
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"volume": 171.76503562311498,
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"formula_full": "Li3 Ni5 O10",
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"updated_at": "2021-11-28T01:37:23.425000Z",
"spacegroup": 2
},
{
"id": "mp-762282",
"created_at": "2022-09-04T14:46:18.225003Z",
"structure_string": "Li3 Cr5 O10\n1.0\n5.130149 0.000000 0.000000\n-1.713556 5.718602 0.000000\n-0.878431 -1.892114 6.304751\nLi Cr O\n3 5 10\ndirect\n0.203220 0.901488 0.901801 Li\n0.796780 0.098512 0.098199 Li\n0.000000 0.500000 0.500000 Li\n0.398765 0.796353 0.306094 Cr\n0.000000 0.000000 0.500000 Cr\n0.202741 0.401163 0.903864 Cr\n0.601235 0.203647 0.693906 Cr\n0.797259 0.598837 0.096136 Cr\n0.290309 0.872789 0.587599 O\n0.491682 0.729800 0.021348 O\n0.088810 0.923446 0.211390 O\n0.278747 0.317071 0.616492 O\n0.709691 0.127211 0.412401 O\n0.508318 0.270200 0.978652 O\n0.911190 0.076554 0.788610 O\n0.094874 0.471208 0.185532 O\n0.721253 0.682929 0.383508 O\n0.905126 0.528792 0.814468 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9573132595571763,
"density_atomic": 0.09731610428749278,
"volume": 184.9642475085533,
"volume_molar": 6.188226300355486,
"formula_full": "Li3 Cr5 O10",
"formula_reduced": "Li3Cr5O10",
"formula_anonymous": "A3B5C10",
"energy": -143.81587257,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.380000Z",
"spacegroup": 2
},
{
"id": "mp-1290926",
"created_at": "2022-09-04T14:47:07.115859Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.282757 2.473460 0.035017\n-1.362809 -0.783581 11.171380\n1.549705 -7.631557 -0.019588\nNa Co O\n6 10 20\ndirect\n0.812084 0.251380 0.799972 Na\n0.317874 0.750764 0.800211 Na\n0.018769 0.249114 0.194929 Na\n0.505355 0.744194 0.193507 Na\n0.622781 0.248718 0.404508 Na\n0.111146 0.744424 0.406847 Na\n0.908957 0.507388 0.799938 Co\n0.397673 0.015286 0.800181 Co\n0.496110 0.498095 0.996048 Co\n0.994627 0.990325 0.998478 Co\n0.299964 0.498067 0.603828 Co\n0.797498 0.990137 0.602401 Co\n0.604944 0.002961 0.204691 Co\n0.098601 0.502147 0.195837 Co\n0.199457 0.002695 0.394206 Co\n0.702706 0.502004 0.404140 Co\n0.088275 0.094326 0.799846 O\n0.588862 0.585717 0.799992 O\n0.209626 0.416045 0.799879 O\n0.683814 0.907636 0.801183 O\n0.305988 0.092843 0.213979 O\n0.786497 0.586871 0.200098 O\n0.892820 0.092388 0.384705 O\n0.386463 0.586970 0.400101 O\n0.707804 0.094789 0.018450 O\n0.211560 0.594983 0.988073 O\n0.491086 0.094588 0.582044 O\n0.023447 0.594910 0.611952 O\n0.811185 0.416098 0.995443 O\n0.325155 0.910832 0.018388 O\n0.615524 0.416043 0.604297 O\n0.106351 0.910285 0.582770 O\n0.004465 0.407555 0.416079 O\n0.487003 0.908164 0.382260 O\n0.388249 0.407744 0.183738 O\n0.905281 0.907518 0.217000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.258589977573013,
"density_atomic": 0.08815872687048337,
"volume": 408.35435444625557,
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"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -228.51275583,
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"energy_uncorrected": -198.39275583,
"band_gap": 0.8923000000000001,
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"is_magnetic": true,
"total_magnetization": 4.0005609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.392000Z",
"spacegroup": 8
},
{
"id": "mp-1274992",
"created_at": "2022-09-04T14:47:07.559060Z",
"structure_string": "Na6 V10 O20\n1.0\n-4.444819 -2.568491 0.043343\n-6.042063 5.334534 0.054885\n-1.396393 0.899480 -11.124928\nNa V O\n6 10 20\ndirect\n0.152400 0.450036 0.749470 Na\n0.652363 0.949797 0.249769 Na\n0.447868 0.345887 0.251488 Na\n0.948311 0.845906 0.751467 Na\n0.849608 0.553895 0.248894 Na\n0.349736 0.053779 0.748883 Na\n0.901854 0.698988 0.498959 V\n0.205419 0.602581 0.003244 V\n0.705895 0.102815 0.503393 V\n0.596311 0.799656 0.997474 V\n0.096674 0.298527 0.497314 V\n0.402197 0.198519 0.998985 V\n0.799362 0.401435 0.995825 V\n0.299351 0.901913 0.495988 V\n0.500230 0.496478 0.503677 V\n0.000260 0.996949 0.003881 V\n0.706534 0.185414 0.093539 O\n0.206938 0.685549 0.593229 O\n0.092455 0.217153 0.906342 O\n0.591903 0.717288 0.406569 O\n0.167578 0.521307 0.404063 O\n0.668736 0.021178 0.903570 O\n0.129671 0.385753 0.094160 O\n0.630216 0.885766 0.594036 O\n0.926724 0.778449 0.096208 O\n0.426403 0.278200 0.596261 O\n0.893094 0.617589 0.906879 O\n0.392957 0.117729 0.406733 O\n0.460137 0.419840 0.909595 O\n0.959789 0.919782 0.409892 O\n0.840123 0.483868 0.589423 O\n0.339112 0.983746 0.090440 O\n0.513832 0.576747 0.096672 O\n0.013783 0.076553 0.597177 O\n0.265950 0.815693 0.903395 O\n0.766225 0.315235 0.403108 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.676312019743274,
"density_atomic": 0.08239216135613317,
"volume": 436.9347691267988,
"volume_molar": 7.309118562832458,
"formula_full": "Na6 V10 O20",
"formula_reduced": "Na3V5O10",
"formula_anonymous": "A3B5C10",
"energy": -284.23094469,
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"energy_uncorrected": -253.49094469,
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"total_magnetization": 1.9898132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.798000Z",
"spacegroup": 1
},
{
"id": "mp-753084",
"created_at": "2022-09-04T14:42:51.310928Z",
"structure_string": "Li3 Mn5 O10\n1.0\n5.259271 0.021450 0.005452\n-0.970676 5.071168 -0.069956\n-1.546832 -2.937651 6.991681\nLi Mn O\n3 5 10\ndirect\n0.217493 0.924125 0.423278 Li\n0.499999 0.499998 0.499998 Li\n0.782508 0.075874 0.576718 Li\n0.109908 0.698798 0.696304 Mn\n0.000001 0.500001 0.000008 Mn\n0.691589 0.876484 0.898415 Mn\n0.308406 0.123517 0.101590 Mn\n0.890095 0.301211 0.303698 Mn\n0.066722 0.077098 0.853768 O\n0.107128 0.313074 0.532962 O\n0.311627 0.723594 0.948929 O\n0.206696 0.475885 0.234593 O\n0.450658 0.856475 0.666138 O\n0.549342 0.143522 0.333859 O\n0.793308 0.524114 0.765409 O\n0.688372 0.276404 0.051070 O\n0.892870 0.686924 0.467033 O\n0.933279 0.922901 0.146231 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.075406747998639,
"density_atomic": 0.09698377798185209,
"volume": 185.59804922600784,
"volume_molar": 6.209430984557934,
"formula_full": "Li3 Mn5 O10",
"formula_reduced": "Li3Mn5O10",
"formula_anonymous": "A3B5C10",
"energy": -137.60592817,
"energy_per_atom": -7.644773787222222,
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"updated_at": "2021-11-28T01:35:53.851000Z",
"spacegroup": 2
},
{
"id": "mp-861555",
"created_at": "2022-09-04T14:42:51.515503Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.256106 2.457238 0.010288\n2.874280 -6.593631 5.522993\n4.273157 -5.785964 -5.522956\nNa Co O\n6 10 20\ndirect\n0.412726 0.648747 0.151252 Na\n0.912752 0.148751 0.651249 Na\n0.915954 0.346929 0.850119 Na\n0.415961 0.846921 0.350111 Na\n0.415960 0.449891 0.953075 Na\n0.915955 0.949885 0.453072 Na\n0.501906 0.904245 0.895757 Co\n0.499460 0.497754 0.502908 Co\n0.499464 0.297091 0.302245 Co\n0.000722 0.602937 0.596846 Co\n0.000731 0.203154 0.197062 Co\n0.002035 0.404251 0.395749 Co\n0.999354 0.997747 0.002920 Co\n0.999346 0.797079 0.802257 Co\n0.500687 0.102937 0.096849 Co\n0.500679 0.703150 0.697063 Co\n0.686318 0.486701 0.313298 O\n0.186166 0.986684 0.813321 O\n0.803188 0.812770 0.987232 O\n0.303348 0.312777 0.487223 O\n0.191394 0.189744 0.007280 O\n0.691420 0.689753 0.507283 O\n0.691426 0.292716 0.110245 O\n0.191378 0.792718 0.610259 O\n0.705566 0.091565 0.909363 O\n0.205673 0.591572 0.409367 O\n0.205676 0.390631 0.208426 O\n0.705562 0.890632 0.708434 O\n0.307370 0.912039 0.087609 O\n0.807472 0.412039 0.587587 O\n0.307363 0.712397 0.887964 O\n0.807474 0.212413 0.387961 O\n0.804351 0.610606 0.787914 O\n0.304399 0.110616 0.287925 O\n0.304392 0.512075 0.689384 O\n0.804366 0.012087 0.189391 O\n",
"nsites": 36,
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"elements": [
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"Co",
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],
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"density": 4.480633874115267,
"density_atomic": 0.09275534390373022,
"volume": 388.11779984734915,
"volume_molar": 6.492500061506231,
"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -230.93055048,
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"spacegroup": 8
},
{
"id": "mp-774507",
"created_at": "2022-09-04T14:43:18.916179Z",
"structure_string": "Li6 Co10 O20\n1.0\n2.833986 0.000000 0.000000\n-0.103487 9.956126 0.000000\n-1.327267 -0.232301 12.202030\nLi Co O\n6 10 20\ndirect\n0.664627 0.251115 0.819708 Li\n0.454260 0.754469 0.903065 Li\n0.820773 0.750885 0.679446 Li\n0.204264 0.754063 0.464523 Li\n0.871750 0.251170 0.229124 Li\n0.573507 0.749649 0.245284 Li\n0.706025 0.497175 0.902348 Co\n0.392427 0.993084 0.797330 Co\n0.790945 0.999582 0.597556 Co\n0.106407 0.502471 0.702842 Co\n0.508894 0.499970 0.504351 Co\n0.911751 0.502623 0.304896 Co\n0.191135 0.005917 0.396059 Co\n0.589331 0.996780 0.197637 Co\n0.308066 0.499875 0.101618 Co\n0.994043 0.002249 0.997772 Co\n0.239615 0.596233 0.970706 O\n0.926289 0.891724 0.868047 O\n0.467679 0.096491 0.930434 O\n0.865147 0.093161 0.734948 O\n0.638809 0.604995 0.773657 O\n0.169434 0.396784 0.831869 O\n0.318377 0.891275 0.661450 O\n0.567733 0.409225 0.632307 O\n0.261267 0.087942 0.529855 O\n0.718339 0.899222 0.459800 O\n0.038456 0.609234 0.568816 O\n0.972713 0.407841 0.436925 O\n0.665093 0.100894 0.330537 O\n0.445316 0.608086 0.370422 O\n0.847871 0.599649 0.171169 O\n0.373978 0.399353 0.235037 O\n0.115568 0.894093 0.265993 O\n0.769974 0.403172 0.036312 O\n0.521100 0.902393 0.060473 O\n0.063401 0.097152 0.134207 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.5866319435588245,
"density_atomic": 0.10456403352474215,
"volume": 344.2866422275266,
"volume_molar": 5.7592850591164595,
"formula_full": "Li6 Co10 O20",
"formula_reduced": "Li3(CoO2)5",
"formula_anonymous": "A3B5C10",
"energy": -236.05175062,
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"updated_at": "2021-11-28T01:36:01.044000Z",
"spacegroup": 1
},
{
"id": "mp-1094154",
"created_at": "2022-09-04T14:43:38.848266Z",
"structure_string": "Ca6 Mg10 Zn20\n1.0\n8.009773 4.675780 0.000000\n-8.009773 4.675780 0.000000\n0.000000 0.044671 9.556390\nCa Mg Zn\n6 10 20\ndirect\n0.411243 0.204300 0.249841 Ca\n0.204300 0.411243 0.749841 Ca\n0.200493 0.792102 0.752213 Ca\n0.792102 0.200493 0.252213 Ca\n0.794065 0.592748 0.247908 Ca\n0.592748 0.794065 0.747908 Ca\n0.316068 0.158712 0.909146 Mg\n0.148061 0.840202 0.085525 Mg\n0.691963 0.840636 0.089617 Mg\n0.155171 0.312434 0.090720 Mg\n0.840202 0.148061 0.585525 Mg\n0.840636 0.691963 0.589617 Mg\n0.312434 0.155171 0.590720 Mg\n0.158712 0.316068 0.409146 Mg\n0.156806 0.842488 0.409886 Mg\n0.842488 0.156806 0.909886 Mg\n0.843683 0.688610 0.908014 Zn\n0.688610 0.843683 0.408014 Zn\n0.999680 0.996187 0.758060 Zn\n0.996187 0.999680 0.258060 Zn\n0.334015 0.666866 0.005440 Zn\n0.666866 0.334015 0.505440 Zn\n0.667468 0.334961 0.993581 Zn\n0.334961 0.667468 0.493581 Zn\n0.435265 0.864851 0.251366 Zn\n0.433210 0.570944 0.250317 Zn\n0.570944 0.433210 0.750317 Zn\n0.568818 0.136046 0.749632 Zn\n0.136046 0.568818 0.249632 Zn\n0.864851 0.435265 0.751366 Zn\n0.998178 0.502123 0.998897 Zn\n0.502123 0.998178 0.498897 Zn\n0.502101 0.502609 0.499435 Zn\n0.502609 0.502101 0.999435 Zn\n0.498304 0.998573 0.000403 Zn\n0.998573 0.498304 0.500403 Zn\n",
"nsites": 36,
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"elements": [
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"Mg",
"Zn"
],
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"density": 4.156384995530778,
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"volume": 715.8106209478196,
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"formula_full": "Ca6 Mg10 Zn20",
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"formula_anonymous": "A3B5C10",
"energy": -60.49517766,
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},
{
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}