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{
"id": "mp-686708",
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"structure_string": "Rb16 Yb8 Ti8 P24 O96\n1.0\n10.385891 0.000000 0.000000\n0.000000 10.425338 0.000000\n0.000000 0.003813 20.730470\nYb Rb Ti P O\n8 16 8 24 96\ndirect\n0.913703 0.834266 0.042891 Yb\n0.852694 0.390263 0.421417 Yb\n0.586772 0.666816 0.788969 Yb\n0.587061 0.668464 0.296101 Yb\n0.413703 0.165734 0.957109 Yb\n0.352694 0.609737 0.578583 Yb\n0.087061 0.331536 0.703899 Yb\n0.086772 0.333184 0.211031 Yb\n0.932630 0.670384 0.715198 Rb\n0.925781 0.674758 0.215045 Rb\n0.790354 0.039514 0.853954 Rb\n0.795954 0.041997 0.354008 Rb\n0.708145 0.455449 0.602018 Rb\n0.709009 0.459425 0.103110 Rb\n0.574458 0.825033 0.962151 Rb\n0.569397 0.809004 0.464187 Rb\n0.425781 0.325242 0.784955 Rb\n0.432630 0.329616 0.284802 Rb\n0.295954 0.958003 0.645992 Rb\n0.290354 0.960486 0.146046 Rb\n0.208145 0.544551 0.397982 Rb\n0.209009 0.540575 0.896890 Rb\n0.069397 0.190996 0.535813 Rb\n0.074458 0.174967 0.037849 Rb\n0.919797 0.839586 0.542108 Ti\n0.856654 0.394271 0.928109 Ti\n0.644482 0.099669 0.679430 Ti\n0.642575 0.107009 0.175008 Ti\n0.419797 0.160414 0.457892 Ti\n0.356654 0.605729 0.071891 Ti\n0.142575 0.892991 0.824992 Ti\n0.144482 0.900331 0.320570 Ti\n0.956352 0.006295 0.687538 P\n0.952611 0.013497 0.191848 P\n0.891413 0.721334 0.387046 P\n0.882469 0.704140 0.881570 P\n0.762012 0.361388 0.772687 P\n0.755300 0.361662 0.266099 P\n0.727402 0.116777 0.523666 P\n0.739631 0.135144 0.020905 P\n0.640989 0.797656 0.629748 P\n0.612170 0.795495 0.132145 P\n0.546903 0.490063 0.942181 P\n0.532429 0.467309 0.440065 P\n0.452611 0.986503 0.808152 P\n0.456352 0.993705 0.312462 P\n0.391413 0.278666 0.612954 P\n0.382469 0.295860 0.118430 P\n0.255300 0.638338 0.733901 P\n0.262012 0.638612 0.227313 P\n0.239631 0.864856 0.979095 P\n0.227402 0.883223 0.476334 P\n0.140989 0.202344 0.370252 P\n0.112170 0.204505 0.867855 P\n0.032429 0.532691 0.559935 P\n0.046903 0.509937 0.057819 P\n0.995429 0.679255 0.565838 O\n0.992430 0.641789 0.073715 O\n0.996691 0.805676 0.352931 O\n0.002528 0.780419 0.855450 O\n0.970087 0.918233 0.626192 O\n0.979140 0.917184 0.138114 O\n0.941786 0.466930 0.511967 O\n0.978524 0.454720 0.995720 O\n0.934475 0.581375 0.384698 O\n0.915385 0.556493 0.883392 O\n0.895689 0.387568 0.746755 O\n0.893495 0.395790 0.247523 O\n0.877981 0.770027 0.458306 O\n0.848600 0.753852 0.948366 O\n0.809193 0.991463 0.515590 O\n0.836324 0.027667 0.007315 O\n0.810982 0.014119 0.707191 O\n0.804111 0.017515 0.207205 O\n0.794772 0.260767 0.988545 O\n0.794371 0.221995 0.485817 O\n0.766546 0.335457 0.847790 O\n0.742520 0.308652 0.334595 O\n0.774378 0.729207 0.833186 O\n0.763415 0.745330 0.352726 O\n0.761560 0.782067 0.584516 O\n0.720265 0.770564 0.084042 O\n0.724604 0.154833 0.596894 O\n0.732685 0.160910 0.095563 O\n0.703157 0.238412 0.739084 O\n0.705780 0.253085 0.218996 O\n0.695774 0.483169 0.957021 O\n0.672034 0.478500 0.461673 O\n0.669521 0.472241 0.759300 O\n0.668291 0.478641 0.253909 O\n0.673200 0.743824 0.695941 O\n0.644759 0.742167 0.198527 O\n0.606993 0.104396 0.994219 O\n0.588430 0.092583 0.496811 O\n0.602827 0.942979 0.633880 O\n0.580609 0.943639 0.136362 O\n0.525231 0.037910 0.746657 O\n0.532493 0.058255 0.256022 O\n0.522617 0.585066 0.887020 O\n0.507108 0.531787 0.374433 O\n0.489135 0.726709 0.103715 O\n0.530071 0.726974 0.597349 O\n0.504735 0.853749 0.824305 O\n0.510118 0.862410 0.329027 O\n0.492430 0.358211 0.926285 O\n0.495429 0.320745 0.434162 O\n0.496691 0.194324 0.647069 O\n0.502528 0.219581 0.144550 O\n0.479140 0.082816 0.861886 O\n0.470087 0.081767 0.373808 O\n0.478524 0.545280 0.004280 O\n0.441786 0.533070 0.488033 O\n0.434475 0.418625 0.615302 O\n0.415385 0.443507 0.116608 O\n0.393495 0.604210 0.752477 O\n0.395689 0.612432 0.253245 O\n0.377981 0.229973 0.541694 O\n0.348600 0.246148 0.051634 O\n0.336324 0.972333 0.992685 O\n0.309193 0.008537 0.484410 O\n0.304111 0.982485 0.792795 O\n0.310982 0.985881 0.292809 O\n0.294371 0.778005 0.514183 O\n0.294772 0.739233 0.011455 O\n0.242520 0.691348 0.665405 O\n0.266546 0.664543 0.152210 O\n0.263415 0.254670 0.647274 O\n0.274378 0.270793 0.166815 O\n0.220265 0.229436 0.915958 O\n0.261560 0.217933 0.415484 O\n0.232685 0.839090 0.904437 O\n0.224604 0.845167 0.403106 O\n0.205780 0.746915 0.781004 O\n0.203157 0.761588 0.260916 O\n0.172034 0.521500 0.538327 O\n0.195774 0.516831 0.042979 O\n0.168291 0.521359 0.746091 O\n0.169521 0.527759 0.240700 O\n0.173200 0.256176 0.304059 O\n0.144759 0.257833 0.801473 O\n0.088430 0.907417 0.503189 O\n0.106993 0.895604 0.005781 O\n0.102827 0.057021 0.366120 O\n0.080609 0.056361 0.863638 O\n0.032493 0.941745 0.743978 O\n0.025231 0.962090 0.253343 O\n0.007108 0.468213 0.625567 O\n0.022617 0.414934 0.112980 O\n0.030071 0.273026 0.402651 O\n0.989135 0.273291 0.896285 O\n0.010118 0.137590 0.670973 O\n0.004735 0.146251 0.175695 O\n",
"nsites": 152,
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"elements": [
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"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 4.005240384937589,
"density_atomic": 0.0677174405185347,
"volume": 2244.6211616399855,
"volume_molar": 8.893042492283358,
"formula_full": "Rb16 Yb8 Ti8 P24 O96",
"formula_reduced": "Rb2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1141.10851527,
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"band_gap": 0.0033,
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"is_magnetic": true,
"total_magnetization": 7.9982875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.971000Z",
"spacegroup": 4
},
{
"id": "mp-1244946",
"created_at": "2022-09-04T14:39:14.205741Z",
"structure_string": "Ta50 N50\n1.0\n10.589784 0.002048 -0.198391\n0.002477 10.626465 -0.014221\n-0.191673 -0.005888 11.422804\nTa N\n50 50\ndirect\n0.832101 0.595915 0.121501 Ta\n0.229843 0.868081 0.065378 Ta\n0.559221 0.549166 0.144851 Ta\n0.066955 0.813114 0.262099 Ta\n0.103255 0.767038 0.775841 Ta\n0.114883 0.493815 0.221271 Ta\n0.336165 0.036344 0.345911 Ta\n0.197614 0.187017 0.147672 Ta\n0.714743 0.097644 0.923343 Ta\n0.933765 0.074887 0.409630 Ta\n0.038585 0.004529 0.931915 Ta\n0.139920 0.885991 0.500199 Ta\n0.870217 0.861617 0.580526 Ta\n0.472290 0.207198 0.790893 Ta\n0.777042 0.312620 0.760436 Ta\n0.384415 0.306105 0.318920 Ta\n0.639654 0.462027 0.372835 Ta\n0.745634 0.868130 0.129281 Ta\n0.493124 0.180940 0.533481 Ta\n0.012043 0.305282 0.995467 Ta\n0.640899 0.946838 0.371752 Ta\n0.261674 0.472307 0.004523 Ta\n0.419894 0.875832 0.551559 Ta\n0.574881 0.734517 0.972120 Ta\n0.257863 0.104246 0.614360 Ta\n0.747775 0.336750 0.032548 Ta\n0.949941 0.301768 0.260013 Ta\n0.308106 0.688914 0.373212 Ta\n0.157959 0.338806 0.490244 Ta\n0.494043 0.026661 0.049467 Ta\n0.863383 0.365623 0.526248 Ta\n0.770285 0.584165 0.843864 Ta\n0.633458 0.943115 0.727451 Ta\n0.444276 0.795801 0.194630 Ta\n0.681655 0.199261 0.279076 Ta\n0.437063 0.482032 0.539117 Ta\n0.458242 0.294648 0.083620 Ta\n0.820807 0.717632 0.341885 Ta\n0.840432 0.838667 0.864216 Ta\n0.708044 0.621833 0.575620 Ta\n0.216022 0.204638 0.867762 Ta\n0.008686 0.489504 0.762577 Ta\n0.919546 0.077528 0.146581 Ta\n0.514881 0.453856 0.907702 Ta\n0.285530 0.407637 0.734068 Ta\n0.399210 0.652588 0.736651 Ta\n0.742268 0.113292 0.574828 Ta\n0.149682 0.605960 0.553444 Ta\n0.985121 0.121791 0.693583 Ta\n0.358579 0.928395 0.816616 Ta\n0.193629 0.593689 0.733396 N\n0.803801 0.487146 0.678775 N\n0.245617 0.767419 0.218640 N\n0.066458 0.122004 0.260058 N\n0.422840 0.844144 0.003648 N\n0.012252 0.181373 0.862151 N\n0.133803 0.595675 0.075637 N\n0.213540 0.507899 0.390627 N\n0.355155 0.150937 0.981645 N\n0.000206 0.259874 0.435922 N\n0.572425 0.612631 0.835820 N\n0.533924 0.030772 0.862778 N\n0.877258 0.413667 0.887632 N\n0.321552 0.001926 0.169768 N\n0.075373 0.050281 0.548107 N\n0.043213 0.756036 0.600813 N\n0.626629 0.290807 0.873645 N\n0.544809 0.596778 0.629291 N\n0.021687 0.467707 0.575517 N\n0.712876 0.584611 0.256379 N\n0.548583 0.367536 0.234398 N\n0.981117 0.638541 0.266034 N\n0.052858 0.918285 0.110139 N\n0.922117 0.426543 0.122019 N\n0.583348 0.994588 0.546669 N\n0.341427 0.671862 0.553083 N\n0.146415 0.399261 0.874423 N\n0.486671 0.823431 0.721296 N\n0.959079 0.864652 0.406538 N\n0.976871 0.935941 0.757900 N\n0.504066 0.129593 0.344451 N\n0.580683 0.932857 0.190601 N\n0.957928 0.660865 0.825481 N\n0.190920 0.897149 0.890085 N\n0.291314 0.198528 0.449762 N\n0.844898 0.979780 0.997440 N\n0.755445 0.774000 0.704858 N\n0.260150 0.909617 0.655005 N\n0.288364 0.371175 0.163680 N\n0.431995 0.319248 0.644292 N\n0.719585 0.789528 0.474155 N\n0.790013 0.020987 0.268170 N\n0.201877 0.665441 0.008426 N\n0.625437 0.178615 0.086391 N\n0.152429 0.261295 0.664824 N\n0.785320 0.348511 0.357869 N\n0.780220 0.116603 0.752417 N\n0.442754 0.614097 0.260001 N\n0.782527 0.720497 0.995361 N\n0.449611 0.854522 0.372742 N\n",
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"elements": [
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],
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"spacegroup": 1
},
{
"id": "mp-1196889",
"created_at": "2022-09-04T14:40:43.671982Z",
"structure_string": "Mg12 B44 O96\n1.0\n9.226541 0.000000 0.000000\n0.000000 10.743723 0.000000\n0.000000 0.000000 16.556324\nMg B O\n12 44 96\ndirect\n0.562285 0.750000 0.000000 Mg\n0.937715 0.250000 0.500000 Mg\n0.437715 0.250000 0.000000 Mg\n0.062285 0.750000 0.500000 Mg\n0.940503 0.913274 0.167706 Mg\n0.559497 0.413274 0.332294 Mg\n0.559497 0.086726 0.667706 Mg\n0.940503 0.586726 0.832294 Mg\n0.059497 0.086726 0.832294 Mg\n0.440503 0.586726 0.667706 Mg\n0.440503 0.913274 0.332294 Mg\n0.059497 0.413274 0.167706 Mg\n0.860195 0.750000 0.000000 B\n0.639805 0.250000 0.500000 B\n0.139805 0.250000 0.000000 B\n0.360195 0.750000 0.500000 B\n0.813876 0.569356 0.086951 B\n0.686124 0.069356 0.413049 B\n0.686124 0.430644 0.586951 B\n0.813876 0.930644 0.913049 B\n0.186124 0.430644 0.913049 B\n0.313876 0.930644 0.586951 B\n0.313876 0.569356 0.413049 B\n0.186124 0.069356 0.086951 B\n0.042707 0.698794 0.104159 B\n0.457293 0.198794 0.395841 B\n0.457293 0.301206 0.604159 B\n0.042707 0.801206 0.895841 B\n0.957293 0.301206 0.895841 B\n0.542707 0.801206 0.604159 B\n0.542707 0.698794 0.395841 B\n0.957293 0.198794 0.104159 B\n0.298989 0.621894 0.102203 B\n0.201011 0.121894 0.397797 B\n0.201011 0.378106 0.602203 B\n0.298989 0.878106 0.897797 B\n0.701011 0.378106 0.897797 B\n0.798989 0.878106 0.602203 B\n0.798989 0.621894 0.397797 B\n0.701011 0.121894 0.102203 B\n0.221985 0.761830 0.210840 B\n0.278015 0.261830 0.289160 B\n0.278015 0.238170 0.710840 B\n0.221985 0.738170 0.789160 B\n0.778015 0.238170 0.789160 B\n0.721985 0.738170 0.710840 B\n0.721985 0.761830 0.289160 B\n0.778015 0.261830 0.210840 B\n0.643341 0.908147 0.176413 B\n0.856659 0.408147 0.323587 B\n0.856659 0.091853 0.676413 B\n0.643341 0.591853 0.823587 B\n0.356659 0.091853 0.823587 B\n0.143341 0.591853 0.676413 B\n0.143341 0.908147 0.323587 B\n0.356659 0.408147 0.176413 B\n0.950357 0.792167 0.067201 O\n0.549643 0.292167 0.432799 O\n0.549643 0.207833 0.567201 O\n0.950357 0.707833 0.932799 O\n0.049643 0.207833 0.932799 O\n0.450357 0.707833 0.567201 O\n0.450357 0.792167 0.432799 O\n0.049643 0.292167 0.067201 O\n0.759790 0.650934 0.030329 O\n0.740210 0.150934 0.469671 O\n0.740210 0.349066 0.530329 O\n0.759790 0.849066 0.969671 O\n0.240210 0.349066 0.969671 O\n0.259790 0.849066 0.530329 O\n0.259790 0.650934 0.469671 O\n0.240210 0.150934 0.030329 O\n0.736858 0.479343 0.124895 O\n0.763142 0.979343 0.375105 O\n0.763142 0.520657 0.624895 O\n0.736858 0.020657 0.875105 O\n0.263142 0.520657 0.875105 O\n0.236858 0.020657 0.624895 O\n0.236858 0.479343 0.375105 O\n0.263142 0.979343 0.124895 O\n0.958657 0.575643 0.114411 O\n0.541343 0.075643 0.385589 O\n0.541343 0.424357 0.614411 O\n0.958657 0.924357 0.885589 O\n0.041343 0.424357 0.885589 O\n0.458657 0.924357 0.614411 O\n0.458657 0.575643 0.385589 O\n0.041343 0.075643 0.114411 O\n0.080611 0.754657 0.182717 O\n0.419389 0.254657 0.317283 O\n0.419389 0.245343 0.682717 O\n0.080611 0.745343 0.817283 O\n0.919389 0.245343 0.817283 O\n0.580611 0.745343 0.682717 O\n0.580611 0.754657 0.317283 O\n0.919389 0.254657 0.182717 O\n0.168195 0.659941 0.057068 O\n0.331805 0.159941 0.442932 O\n0.331805 0.340059 0.557068 O\n0.168195 0.840059 0.942932 O\n0.831805 0.340059 0.942932 O\n0.668195 0.840059 0.557068 O\n0.668195 0.659941 0.442932 O\n0.831805 0.159941 0.057068 O\n0.418190 0.627017 0.046134 O\n0.081810 0.127017 0.453866 O\n0.081810 0.372983 0.546134 O\n0.418190 0.872983 0.953866 O\n0.581810 0.372983 0.953866 O\n0.918190 0.872983 0.546134 O\n0.918190 0.627017 0.453866 O\n0.581810 0.127017 0.046134 O\n0.261062 0.495220 0.132359 O\n0.238938 0.995220 0.367641 O\n0.238938 0.504780 0.632359 O\n0.261062 0.004780 0.867641 O\n0.738938 0.504780 0.867641 O\n0.761062 0.004780 0.632359 O\n0.761062 0.495220 0.367641 O\n0.738938 0.995220 0.132359 O\n0.330671 0.698074 0.173700 O\n0.169329 0.198074 0.326300 O\n0.169329 0.301926 0.673700 O\n0.330671 0.801926 0.826300 O\n0.669329 0.301926 0.826300 O\n0.830671 0.801926 0.673700 O\n0.830671 0.698074 0.326300 O\n0.669329 0.198074 0.173700 O\n0.251751 0.829668 0.279762 O\n0.248249 0.329668 0.220238 O\n0.248249 0.170332 0.779762 O\n0.251751 0.670332 0.720238 O\n0.748249 0.170332 0.720238 O\n0.751751 0.670332 0.779762 O\n0.751751 0.829668 0.220238 O\n0.748249 0.329668 0.279762 O\n0.033710 0.962982 0.275288 O\n0.466290 0.462982 0.224712 O\n0.466290 0.037018 0.775288 O\n0.033710 0.537018 0.724712 O\n0.966290 0.037018 0.724712 O\n0.533710 0.537018 0.775288 O\n0.533710 0.962982 0.224712 O\n0.966290 0.462982 0.275288 O\n0.066950 0.843820 0.386993 O\n0.433050 0.343820 0.113007 O\n0.433050 0.156180 0.886993 O\n0.066950 0.656180 0.613007 O\n0.933050 0.156180 0.613007 O\n0.566950 0.656180 0.886993 O\n0.566950 0.843820 0.113007 O\n0.933050 0.343820 0.386993 O\n",
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],
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{
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{
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{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-558019",
"created_at": "2022-09-04T14:40:20.359119Z",
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"elements": [
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],
"chemical_system": "B-Ce-O-Si",
"density": 5.11370522545375,
"density_atomic": 0.07611756136580078,
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"formula_full": "Ce24 Si16 B8 O80",
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"updated_at": "2021-11-28T01:34:51.464000Z",
"spacegroup": 61
},
{
"id": "mp-1076134",
"created_at": "2022-09-04T14:42:17.254897Z",
"structure_string": "Sr12 Ca20 Ti12 Mn20 O80\n1.0\n-0.020394 -0.006026 11.052928\n11.300150 -0.001772 -0.020792\n-5.642310 15.568873 -5.524402\nSr Ca Ti Mn O\n12 20 12 20 80\ndirect\n0.305403 0.560837 0.613416 Sr\n0.809339 0.061472 0.609294 Sr\n0.812669 0.563220 0.612872 Sr\n0.191119 0.433798 0.384841 Sr\n0.195230 0.439086 0.890990 Sr\n0.696253 0.932777 0.383658 Sr\n0.061177 0.298954 0.610838 Sr\n0.058042 0.801912 0.613650 Sr\n0.557995 0.299134 0.612972 Sr\n0.442722 0.198509 0.886175 Sr\n0.946677 0.201308 0.385832 Sr\n0.949310 0.203819 0.890849 Sr\n0.302021 0.069385 0.112113 Ca\n0.301416 0.065870 0.607487 Ca\n0.301366 0.564877 0.114674 Ca\n0.802786 0.067237 0.107745 Ca\n0.805638 0.567933 0.112417 Ca\n0.188331 0.933473 0.386875 Ca\n0.196195 0.935087 0.893725 Ca\n0.699994 0.433542 0.388162 Ca\n0.696010 0.438358 0.891245 Ca\n0.691614 0.932953 0.888468 Ca\n0.056760 0.292856 0.109938 Ca\n0.049787 0.797168 0.112770 Ca\n0.550591 0.291893 0.110426 Ca\n0.557918 0.793689 0.109998 Ca\n0.557493 0.796073 0.610470 Ca\n0.444568 0.205664 0.387739 Ca\n0.444965 0.704547 0.387388 Ca\n0.444167 0.706676 0.891079 Ca\n0.940764 0.703004 0.387223 Ca\n0.944543 0.706560 0.894100 Ca\n0.002855 0.999541 0.999189 Ti\n0.004397 0.500318 0.004038 Ti\n0.503924 0.999373 0.002117 Ti\n0.499587 0.998029 0.497708 Ti\n0.504013 0.502598 0.002650 Ti\n0.502879 0.500255 0.496747 Ti\n0.255992 0.753070 0.007927 Ti\n0.253771 0.751232 0.498829 Ti\n0.749778 0.252351 0.999587 Ti\n0.751913 0.250824 0.497067 Ti\n0.754424 0.749506 0.000308 Ti\n0.753391 0.747051 0.496322 Ti\n0.004701 0.995930 0.496431 Mn\n0.001431 0.500407 0.496840 Mn\n0.257746 0.249634 0.003167 Mn\n0.253934 0.246939 0.498393 Mn\n0.109618 0.092078 0.246821 Mn\n0.114365 0.092885 0.755260 Mn\n0.108789 0.596963 0.248728 Mn\n0.113760 0.604679 0.757108 Mn\n0.602630 0.097044 0.246676 Mn\n0.606440 0.093950 0.748365 Mn\n0.607035 0.590002 0.247319 Mn\n0.612574 0.603576 0.753096 Mn\n0.358867 0.403959 0.248370 Mn\n0.368759 0.407331 0.753307 Mn\n0.357025 0.904966 0.250588 Mn\n0.367535 0.902713 0.750490 Mn\n0.851256 0.403091 0.244247 Mn\n0.859699 0.410143 0.753823 Mn\n0.858974 0.903815 0.244656 Mn\n0.856747 0.900280 0.751048 Mn\n0.126730 0.114325 0.489508 O\n0.124863 0.113023 0.990780 O\n0.122644 0.625669 0.488315 O\n0.126260 0.626632 0.989630 O\n0.622422 0.121934 0.485065 O\n0.629078 0.120327 0.988080 O\n0.623042 0.615952 0.482919 O\n0.627306 0.621357 0.985495 O\n0.135873 0.389189 0.019765 O\n0.126054 0.381908 0.504280 O\n0.142856 0.880633 0.017427 O\n0.137796 0.881424 0.509432 O\n0.641389 0.381071 0.017514 O\n0.634830 0.377936 0.507985 O\n0.642905 0.879606 0.017108 O\n0.633125 0.870268 0.507676 O\n0.374932 0.106434 0.483172 O\n0.376927 0.106835 0.986192 O\n0.376895 0.619807 0.485031 O\n0.380484 0.620985 0.989029 O\n0.877002 0.116004 0.489981 O\n0.875413 0.115675 0.991093 O\n0.872910 0.616538 0.486884 O\n0.874589 0.616718 0.985840 O\n0.392306 0.391165 0.017195 O\n0.385140 0.381302 0.506267 O\n0.391464 0.882450 0.015209 O\n0.388640 0.881846 0.513794 O\n0.888407 0.387762 0.017926 O\n0.881067 0.380290 0.505834 O\n0.893528 0.885101 0.017907 O\n0.884939 0.875706 0.506813 O\n0.084011 0.092717 0.131335 O\n0.084103 0.083034 0.640418 O\n0.078650 0.602856 0.127810 O\n0.074960 0.591708 0.641726 O\n0.583422 0.095925 0.125139 O\n0.580497 0.084886 0.624424 O\n0.588705 0.597130 0.127028 O\n0.574872 0.591333 0.624929 O\n0.450565 0.405181 0.370538 O\n0.458544 0.411320 0.876952 O\n0.450168 0.901852 0.371553 O\n0.463314 0.906353 0.875320 O\n0.933095 0.412237 0.357562 O\n0.952409 0.413889 0.876882 O\n0.948412 0.897688 0.362890 O\n0.954065 0.905564 0.876224 O\n0.334160 0.280918 0.127047 O\n0.324137 0.288437 0.628112 O\n0.334196 0.780283 0.128113 O\n0.329045 0.786971 0.625300 O\n0.828696 0.286984 0.128648 O\n0.823459 0.296693 0.627254 O\n0.834622 0.777365 0.125281 O\n0.822713 0.790312 0.625775 O\n0.191861 0.197868 0.365008 O\n0.193313 0.208821 0.873206 O\n0.204547 0.715564 0.372532 O\n0.204983 0.715822 0.874307 O\n0.696163 0.213059 0.371355 O\n0.700137 0.219272 0.875724 O\n0.703292 0.705574 0.369850 O\n0.711586 0.724276 0.876590 O\n0.414304 0.079219 0.248540 O\n0.417011 0.074216 0.742103 O\n0.419673 0.578282 0.248753 O\n0.430218 0.583260 0.759169 O\n0.925676 0.072128 0.239186 O\n0.934584 0.069737 0.751452 O\n0.919749 0.568435 0.248220 O\n0.936508 0.585907 0.761543 O\n0.168066 0.421138 0.240504 O\n0.184566 0.443318 0.752874 O\n0.168314 0.923291 0.248381 O\n0.186292 0.934762 0.761779 O\n0.669682 0.413110 0.246018 O\n0.676016 0.432306 0.758632 O\n0.671613 0.925510 0.240242 O\n0.669537 0.921410 0.751974 O\n",
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"formula_full": "Sr12 Ca20 Ti12 Mn20 O80",
"formula_reduced": "Sr3Ca5Ti3Mn5O20",
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"updated_at": "2021-11-28T01:35:44.742000Z",
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{
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O\n0.821603 0.116422 0.286237 O\n0.946038 0.322382 0.347549 O\n0.553962 0.177618 0.847549 O\n0.446038 0.177618 0.652451 O\n0.053962 0.322382 0.152451 O\n0.053962 0.677618 0.652451 O\n0.446038 0.822382 0.152451 O\n0.553962 0.822382 0.347549 O\n0.946038 0.677618 0.847549 O\n0.979163 0.209705 0.619566 O\n0.520837 0.290295 0.119566 O\n0.479163 0.290295 0.380434 O\n0.020837 0.209705 0.880434 O\n0.020837 0.790295 0.380434 O\n0.479163 0.709705 0.880434 O\n0.520837 0.709705 0.619566 O\n0.979163 0.790295 0.119566 O\n0.855374 0.003671 0.559706 O\n0.644626 0.496329 0.059706 O\n0.355374 0.496329 0.440294 O\n0.144626 0.003671 0.940294 O\n0.144626 0.996329 0.440294 O\n0.355374 0.503671 0.940294 O\n0.644626 0.503671 0.559706 O\n0.855374 0.996329 0.059706 O\n0.772950 0.376342 0.402653 O\n0.727050 0.123658 0.902653 O\n0.272950 0.123658 0.597347 O\n0.227050 0.376342 0.097347 O\n0.227050 0.623658 0.597347 O\n0.272950 0.876342 0.097347 O\n0.727050 0.876342 0.402653 O\n0.772950 0.623658 0.902653 O\n0.081644 0.422582 0.597443 O\n0.418356 0.077418 0.097443 O\n0.581644 0.077418 0.402557 O\n0.918356 0.422582 0.902557 O\n0.918356 0.577418 0.402557 O\n0.581644 0.922582 0.902557 O\n0.418356 0.922582 0.597443 O\n0.081644 0.577418 0.097443 O\n0.713354 0.155054 0.596405 O\n0.786646 0.344946 0.096405 O\n0.213354 0.344946 0.403595 O\n0.286646 0.155054 0.903595 O\n0.286646 0.844946 0.403595 O\n0.213354 0.655054 0.903595 O\n0.786646 0.655054 0.596405 O\n0.713354 0.844946 0.096405 O\n0.827586 0.342244 0.693880 O\n0.672414 0.157756 0.193880 O\n0.327586 0.157756 0.306120 O\n0.172414 0.342244 0.806120 O\n0.172414 0.657756 0.306120 O\n0.327586 0.842244 0.806120 O\n0.672414 0.842244 0.693880 O\n0.827586 0.657756 0.193880 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Ca",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O-P",
"density": 1.9560561861811052,
"density_atomic": 0.10105116924635628,
"volume": 1820.8596829930764,
"volume_molar": 5.959496366952871,
"formula_full": "Ca8 P16 H80 N16 O64",
"formula_reduced": "CaP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -1121.7860030299998,
"energy_per_atom": -6.0966630599456515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.04200303,
"band_gap": 4.8111,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1155734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.607000Z",
"spacegroup": 60
}
]
}