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{
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"results": [
{
"id": "mp-1174385",
"created_at": "2022-09-04T14:43:15.459636Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n4.974179 -0.127649 0.232488\n-1.808543 4.562252 6.034063\n1.249810 -5.121134 5.719280\nLi Mn Co O\n10 4 2 16\ndirect\n0.999624 0.380186 0.881579 Li\n0.999943 0.880539 0.381162 Li\n0.497310 0.498040 0.000739 Li\n0.498126 0.998675 0.499824 Li\n0.000462 0.619095 0.118593 Li\n0.000863 0.119482 0.617373 Li\n0.502003 0.750185 0.249948 Li\n0.501902 0.250132 0.750009 Li\n0.999482 0.749838 0.750810 Li\n0.999083 0.249836 0.251066 Li\n0.000510 0.502191 0.501612 Mn\n0.999955 0.001658 0.001025 Mn\n0.500038 0.626985 0.627329 Mn\n0.499508 0.127109 0.127268 Mn\n0.500057 0.869118 0.868714 Co\n0.500240 0.368994 0.368677 Co\n0.750452 0.117882 0.894110 O\n0.752279 0.618313 0.393787 O\n0.249959 0.227676 0.007101 O\n0.251222 0.728241 0.506618 O\n0.721190 0.360227 0.125903 O\n0.721124 0.860255 0.625734 O\n0.247389 0.496282 0.273810 O\n0.246461 0.996184 0.774266 O\n0.279559 0.625848 0.860081 O\n0.278442 0.125928 0.360382 O\n0.754076 0.774662 0.995612 O\n0.753630 0.274361 0.495719 O\n0.247693 0.394039 0.618266 O\n0.248313 0.894188 0.117835 O\n0.749621 0.506851 0.727657 O\n0.749482 0.006999 0.227389 O\n",
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"formula_full": "Li10 Mn4 Co2 O16",
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"spacegroup": 3
},
{
"id": "mp-758143",
"created_at": "2022-09-04T14:40:09.760975Z",
"structure_string": "Li9 Ni15 O24\n1.0\n2.911173 5.068197 0.000000\n-2.911173 5.068197 0.000000\n0.000000 4.983612 14.336961\nLi Ni O\n9 15 24\ndirect\n0.165223 0.165223 0.833604 Li\n0.500000 0.000000 0.500000 Li\n0.163645 0.669514 0.833185 Li\n0.000000 0.500000 0.500000 Li\n0.834777 0.834777 0.166396 Li\n0.669514 0.163645 0.833185 Li\n0.000000 0.000000 0.500000 Li\n0.836355 0.330486 0.166815 Li\n0.330486 0.836355 0.166815 Li\n0.667567 0.667567 0.833348 Ni\n0.915880 0.915880 0.333711 Ni\n0.751717 0.248283 0.000000 Ni\n0.332433 0.332433 0.166652 Ni\n0.415986 0.415986 0.333735 Ni\n0.248283 0.751717 0.000000 Ni\n0.584014 0.584014 0.666265 Ni\n0.415752 0.916156 0.333749 Ni\n0.249786 0.249786 0.998167 Ni\n0.084120 0.084120 0.666289 Ni\n0.916156 0.415752 0.333749 Ni\n0.750214 0.750214 0.001833 Ni\n0.500000 0.500000 0.500000 Ni\n0.083844 0.584248 0.666251 Ni\n0.584248 0.083844 0.666251 Ni\n0.537577 0.537577 0.080019 O\n0.380467 0.871877 0.748677 O\n0.785549 0.785549 0.594122 O\n0.043756 0.043756 0.074371 O\n0.871877 0.380467 0.748677 O\n0.619533 0.128123 0.251323 O\n0.462423 0.462423 0.919981 O\n0.214451 0.214451 0.405878 O\n0.049182 0.535305 0.081561 O\n0.872810 0.872810 0.747852 O\n0.292332 0.292332 0.585996 O\n0.128123 0.619533 0.251323 O\n0.956244 0.956244 0.925629 O\n0.707668 0.707668 0.414004 O\n0.292711 0.785763 0.586131 O\n0.535305 0.049182 0.081561 O\n0.380147 0.380147 0.739887 O\n0.127190 0.127190 0.252148 O\n0.950818 0.464695 0.918439 O\n0.707289 0.214237 0.413869 O\n0.785763 0.292711 0.586131 O\n0.619853 0.619853 0.260113 O\n0.464695 0.950818 0.918439 O\n0.214237 0.707289 0.413869 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 5.2079182392430745,
"density_atomic": 0.11345735001444848,
"volume": 423.06646500986784,
"volume_molar": 5.307845423177164,
"formula_full": "Li9 Ni15 O24",
"formula_reduced": "Li3Ni5O8",
"formula_anonymous": "A3B5C8",
"energy": -290.88270943,
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"updated_at": "2021-11-28T01:34:52.999000Z",
"spacegroup": 12
},
{
"id": "mp-780217",
"created_at": "2022-09-04T14:46:23.201579Z",
"structure_string": "Li14 Cu2 O8\n1.0\n6.686738 0.000000 0.000000\n0.000000 6.686738 0.000000\n0.000000 0.000000 4.731030\nLi Cu O\n14 2 8\ndirect\n0.751331 0.751331 0.000000 Li\n0.248669 0.751331 0.000000 Li\n0.500000 0.000000 0.509793 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.009793 Li\n0.751331 0.248669 0.000000 Li\n0.248669 0.248669 0.000000 Li\n0.251331 0.251331 0.500000 Li\n0.748669 0.251331 0.500000 Li\n0.000000 0.500000 0.490207 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.990207 Li\n0.251331 0.748669 0.500000 Li\n0.748669 0.748669 0.500000 Li\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.758554 0.262291 O\n0.741446 0.000000 0.762291 O\n0.258554 0.000000 0.762291 O\n0.500000 0.241446 0.262291 O\n0.000000 0.258554 0.237709 O\n0.241446 0.500000 0.737709 O\n0.758554 0.500000 0.737709 O\n0.000000 0.741446 0.237709 O\n",
"nsites": 24,
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"elements": [
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"Cu",
"O"
],
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"density": 2.765219378477053,
"density_atomic": 0.11345585833618888,
"volume": 211.53601367047918,
"volume_molar": 5.307915208887125,
"formula_full": "Li14 Cu2 O8",
"formula_reduced": "Li7CuO4",
"formula_anonymous": "AB4C7",
"energy": -117.97837805999998,
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"updated_at": "2021-11-28T01:37:33.874000Z",
"spacegroup": 137
},
{
"id": "mp-554051",
"created_at": "2022-09-04T14:44:19.987290Z",
"structure_string": "H6 C1 N1 F1\n1.0\n4.731468 -2.243275 0.000000\n4.731468 2.243275 0.000000\n3.667890 0.000000 3.737064\nH C N F\n6 1 1 1\ndirect\n0.771471 0.385769 0.771471 H\n0.385769 0.771471 0.771471 H\n0.348471 0.348471 0.745603 H\n0.771471 0.771471 0.385769 H\n0.745603 0.348471 0.348471 H\n0.348471 0.745603 0.348471 H\n0.508479 0.508479 0.508479 C\n0.617171 0.617171 0.617171 N\n0.001629 0.001629 0.001629 F\n",
"nsites": 9,
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"elements": [
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"C",
"N",
"F"
],
"chemical_system": "C-F-H-N",
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"density_atomic": 0.1134497529855728,
"volume": 79.33027409186614,
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"formula_full": "H6 C1 N1 F1",
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"updated_at": "2021-11-28T01:36:39.534000Z",
"spacegroup": 160
},
{
"id": "mp-626680",
"created_at": "2022-09-04T14:46:41.813444Z",
"structure_string": "Fe4 H8 O8\n1.0\n3.322889 0.000826 0.000990\n0.003428 5.739648 4.663629\n0.000566 -5.701453 4.610792\nFe H O\n4 8 8\ndirect\n0.499906 0.250181 0.749733 Fe\n0.000173 0.499914 0.500201 Fe\n0.999930 0.999735 0.999874 Fe\n0.500104 0.750270 0.250122 Fe\n0.500043 0.700411 0.867140 H\n0.000094 0.450794 0.117870 H\n0.000045 0.949248 0.618087 H\n0.500115 0.198950 0.368358 H\n0.999870 0.551041 0.881648 H\n0.499897 0.299182 0.132138 H\n0.499936 0.800744 0.631929 H\n0.999934 0.049566 0.382879 H\n0.499900 0.805336 0.972176 O\n0.999954 0.555677 0.222946 O\n0.000027 0.055270 0.721998 O\n0.500127 0.305014 0.472191 O\n0.999859 0.444989 0.777804 O\n0.500038 0.194311 0.027049 O\n0.499970 0.694726 0.528016 O\n0.000080 0.944640 0.277841 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 3.3856482451690995,
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"volume": 176.29180392864112,
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"formula_full": "Fe4 H8 O8",
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"formula_anonymous": "AB2C2",
"energy": -127.82873158,
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"spacegroup": 164
},
{
"id": "mp-1175637",
"created_at": "2022-09-04T14:41:23.400115Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-4.972841 0.000000 0.000000\n-0.002736 -5.880440 0.000000\n0.649380 1.463371 9.646620\nLi Mn Co O\n9 2 5 16\ndirect\n0.367585 0.064392 0.247205 Li\n0.634739 0.435484 0.754960 Li\n0.878113 0.804656 0.248701 Li\n0.876399 0.318549 0.245631 Li\n0.121986 0.681941 0.752049 Li\n0.366572 0.559482 0.245974 Li\n0.630378 0.942132 0.752474 Li\n0.122747 0.193242 0.752769 Li\n0.000962 0.495871 0.000163 Li\n0.000180 0.005704 0.000067 Mn\n0.500078 0.740269 0.000003 Mn\n0.250361 0.374820 0.499826 Co\n0.749764 0.124859 0.499603 Co\n0.250263 0.875192 0.499842 Co\n0.500458 0.252434 0.000064 Co\n0.748926 0.625502 0.500549 Co\n0.191091 0.794347 0.110179 O\n0.447817 0.154312 0.616616 O\n0.656365 0.529510 0.110304 O\n0.684800 0.026849 0.107937 O\n0.949133 0.404802 0.618149 O\n0.188527 0.261707 0.110447 O\n0.447562 0.654231 0.616523 O\n0.949278 0.903739 0.616612 O\n0.551718 0.346149 0.383491 O\n0.808397 0.739490 0.889940 O\n0.050586 0.096136 0.383286 O\n0.050555 0.595182 0.381830 O\n0.316066 0.972504 0.892277 O\n0.552134 0.845980 0.383176 O\n0.812506 0.206346 0.889441 O\n0.343952 0.474188 0.889913 O\n",
"nsites": 32,
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],
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"density": 4.25597146116453,
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"volume": 282.09121907810646,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.65722393,
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"spacegroup": 1
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{
"id": "mp-1204322",
"created_at": "2022-09-04T14:47:10.764084Z",
"structure_string": "Ni2 P2 H30 O22\n1.0\n6.125397 0.000000 0.000000\n0.000000 7.124370 0.000000\n0.000000 0.000000 11.313138\nNi P H O\n2 2 30 22\ndirect\n0.382632 0.000000 0.596385 Ni\n0.617368 0.500000 0.096385 Ni\n0.003088 0.500000 0.730126 P\n0.996912 0.000000 0.230126 P\n0.828118 0.000000 0.558443 H\n0.171882 0.500000 0.058443 H\n0.718934 0.000000 0.428197 H\n0.281066 0.500000 0.928197 H\n0.008082 0.112726 0.715361 H\n0.008082 0.887274 0.715361 H\n0.991918 0.387274 0.215361 H\n0.991918 0.612726 0.215361 H\n0.385143 0.314845 0.734032 H\n0.385143 0.685155 0.734032 H\n0.614857 0.185155 0.234032 H\n0.614857 0.814845 0.234032 H\n0.632315 0.251022 0.717857 H\n0.632315 0.748978 0.717857 H\n0.367685 0.248978 0.217857 H\n0.367685 0.751022 0.217857 H\n0.215056 0.194726 0.403111 H\n0.215056 0.805274 0.403111 H\n0.784944 0.305274 0.903111 H\n0.784944 0.694726 0.903111 H\n0.182753 0.307846 0.523116 H\n0.182753 0.692154 0.523116 H\n0.817247 0.192154 0.023116 H\n0.817247 0.807846 0.023116 H\n0.866663 0.500000 0.545029 H\n0.133337 0.000000 0.045029 H\n0.554375 0.389684 0.472111 H\n0.554375 0.610316 0.472111 H\n0.445625 0.110316 0.972111 H\n0.445625 0.889684 0.972111 H\n0.688305 0.000000 0.514386 O\n0.311695 0.500000 0.014386 O\n0.052252 0.000000 0.668341 O\n0.947748 0.500000 0.168341 O\n0.479485 0.206837 0.709512 O\n0.479485 0.793163 0.709512 O\n0.520515 0.293163 0.209512 O\n0.520515 0.706837 0.209512 O\n0.281024 0.217855 0.483455 O\n0.281024 0.782145 0.483455 O\n0.718976 0.282145 0.983455 O\n0.718976 0.717855 0.983455 O\n0.019136 0.500000 0.586037 O\n0.980864 0.000000 0.086037 O\n0.239905 0.500000 0.773818 O\n0.760095 0.000000 0.273818 O\n0.882215 0.680315 0.766483 O\n0.882215 0.319685 0.766483 O\n0.117785 0.819685 0.266483 O\n0.117785 0.180315 0.266483 O\n0.649181 0.500000 0.481092 O\n0.350819 0.000000 0.981092 O\n",
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"formula_full": "Ni2 P2 H30 O22",
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{
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{
"id": "mp-1222590",
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"structure_string": "Li3 Al1 Co2 O6\n1.0\n1.453025 -2.516714 0.000000\n1.453025 2.516714 0.000000\n0.000000 0.000000 14.465453\nLi Al Co O\n3 1 2 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.833152 Li\n0.333333 0.666667 0.166848 Li\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.333464 Co\n0.333333 0.666667 0.666536 Co\n0.666667 0.333333 0.589354 O\n0.333333 0.666667 0.930105 O\n0.000000 0.000000 0.256166 O\n0.000000 0.000000 0.743834 O\n0.666667 0.333333 0.069895 O\n0.333333 0.666667 0.410646 O\n",
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{
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{
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{
"id": "mp-1175929",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.874860 0.000000 0.000000\n-0.331645 5.899664 0.000000\n-0.095660 -0.108681 8.139879\nLi Mn Co O\n9 2 5 16\ndirect\n0.503592 0.995289 0.996672 Li\n0.253250 0.751347 0.743507 Li\n0.748032 0.749263 0.254896 Li\n0.503912 0.504593 0.993976 Li\n0.993338 0.506621 0.504001 Li\n0.746612 0.248944 0.256691 Li\n0.251005 0.249453 0.743625 Li\n0.994625 0.994047 0.506027 Li\n0.750112 0.748672 0.744580 Li\n0.995452 0.002328 0.998674 Mn\n0.995319 0.505876 0.999371 Mn\n0.505206 0.496873 0.500225 Co\n0.251008 0.252591 0.252602 Co\n0.746879 0.250289 0.749548 Co\n0.507844 0.991293 0.502583 Co\n0.251912 0.750051 0.251219 Co\n0.222083 0.264644 0.012066 O\n0.975400 0.025402 0.762494 O\n0.485919 0.986726 0.256316 O\n0.246117 0.734445 0.005263 O\n0.728887 0.737784 0.499703 O\n0.485077 0.488692 0.262090 O\n0.989804 0.483681 0.763492 O\n0.744489 0.229702 0.514964 O\n0.779821 0.739690 0.001095 O\n0.527772 0.471505 0.734498 O\n0.010929 0.515314 0.239394 O\n0.750169 0.271611 0.989799 O\n0.269484 0.257238 0.487563 O\n0.013615 0.015114 0.240289 O\n0.513067 0.016977 0.741992 O\n0.259272 0.763948 0.490782 O\n",
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]
}