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{
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{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
"nsites": 96,
"nelements": 7,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
"formula_anonymous": "ABC3D4E6F9G24",
"energy": -532.4970723399999,
"energy_per_atom": -5.546844503541666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -518.42307234,
"band_gap": 3.3139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
},
{
"id": "mp-24765",
"created_at": "2022-09-04T14:47:28.312925Z",
"structure_string": "K2 Ho2 H16 Ru2 C12 N12 O8\n1.0\n3.728543 -6.460005 0.000000\n3.728543 6.460005 0.000000\n0.000000 0.000000 14.190377\nK Ho H Ru C N O\n2 2 16 2 12 12 8\ndirect\n0.538510 0.461490 0.250000 K\n0.461490 0.538510 0.750000 K\n0.830892 0.169108 0.250000 Ho\n0.169108 0.830892 0.750000 Ho\n0.790288 0.209712 0.547049 H\n0.209712 0.790288 0.452951 H\n0.790288 0.209712 0.952951 H\n0.899729 0.100271 0.593943 H\n0.100271 0.899729 0.093943 H\n0.100271 0.899729 0.406057 H\n0.899729 0.100271 0.906057 H\n0.209712 0.790288 0.047049 H\n0.032562 0.621691 0.193634 H\n0.967438 0.378309 0.693634 H\n0.621691 0.032562 0.693634 H\n0.378309 0.967438 0.193634 H\n0.032562 0.621691 0.306366 H\n0.967438 0.378309 0.806366 H\n0.378309 0.967438 0.306366 H\n0.621691 0.032562 0.806366 H\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.257092 0.355378 0.089431 C\n0.355378 0.257092 0.589431 C\n0.742908 0.644622 0.589431 C\n0.644622 0.742908 0.089431 C\n0.358404 0.641596 0.561749 C\n0.641596 0.358404 0.061749 C\n0.641596 0.358404 0.438251 C\n0.358404 0.641596 0.938251 C\n0.257092 0.355378 0.410569 C\n0.742908 0.644622 0.910569 C\n0.644622 0.742908 0.410569 C\n0.355378 0.257092 0.910569 C\n0.275098 0.121907 0.855049 N\n0.878093 0.724902 0.644951 N\n0.121907 0.275098 0.144951 N\n0.275098 0.121907 0.644951 N\n0.724902 0.878093 0.144951 N\n0.279200 0.720800 0.896708 N\n0.720800 0.279200 0.396708 N\n0.720800 0.279200 0.103292 N\n0.279200 0.720800 0.603292 N\n0.878093 0.724902 0.855049 N\n0.724902 0.878093 0.355049 N\n0.121907 0.275098 0.355049 N\n0.825764 0.174236 0.891664 O\n0.536030 0.963174 0.750000 O\n0.174236 0.825764 0.108336 O\n0.825764 0.174236 0.608336 O\n0.963174 0.536030 0.250000 O\n0.463970 0.036826 0.250000 O\n0.036826 0.463970 0.750000 O\n0.174236 0.825764 0.391664 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"Ho",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-K-N-O-Ru",
"density": 2.590750160089964,
"density_atomic": 0.07899467567293031,
"volume": 683.5903754270945,
"volume_molar": 7.623476783339275,
"formula_full": "K2 Ho2 H16 Ru2 C12 N12 O8",
"formula_reduced": "KHoH8RuC6(N3O2)2",
"formula_anonymous": "ABCD4E6F6G8",
"energy": -378.06892597,
"energy_per_atom": -7.001276406851852,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:03.814000Z",
"spacegroup": 63
},
{
"id": "mp-1202327",
"created_at": "2022-09-04T14:39:42.906468Z",
"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
"nsites": 44,
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"elements": [
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"Sb",
"Pb",
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"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-O-Pb-S-Sb",
"density": 5.82044329016386,
"density_atomic": 0.0679996450063396,
"volume": 647.0622015144032,
"volume_molar": 8.856135586352776,
"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
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"energy": -245.99467706,
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"updated_at": "2021-11-28T01:34:26.695000Z",
"spacegroup": 12
},
{
"id": "mp-561052",
"created_at": "2022-09-04T14:42:15.516934Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
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"elements": [
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],
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"density": 3.8893833652206826,
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"volume": 585.5173307610004,
"volume_molar": 8.395399483957672,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
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"energy": -325.84341573,
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"updated_at": "2021-11-28T01:35:43.656000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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N\n0.354462 0.607786 0.442616 N\n0.145538 0.392214 0.942616 N\n0.645538 0.107786 0.057384 N\n0.145538 0.107786 0.442616 N\n0.645538 0.392214 0.557384 N\n0.854462 0.607786 0.057384 N\n0.354462 0.892214 0.942616 N\n0.653614 0.007696 0.573526 N\n0.153614 0.492304 0.426474 N\n0.346386 0.507696 0.926474 N\n0.846386 0.992304 0.073526 N\n0.346386 0.992304 0.426474 N\n0.846386 0.507696 0.573526 N\n0.653614 0.492304 0.073526 N\n0.153614 0.007696 0.926474 N\n0.572254 0.871258 0.675697 N\n0.072254 0.628742 0.324303 N\n0.427746 0.371258 0.824303 N\n0.927746 0.128742 0.175697 N\n0.427746 0.128742 0.324303 N\n0.927746 0.371258 0.675697 N\n0.572254 0.628742 0.175697 N\n0.072254 0.871258 0.824303 N\n0.392578 0.616963 0.650911 O\n0.892578 0.883037 0.349089 O\n0.607422 0.116963 0.849089 O\n0.107422 0.383037 0.150911 O\n0.607422 0.383037 0.349089 O\n0.107422 0.116963 0.650911 O\n0.392578 0.883037 0.150911 O\n0.892578 0.616963 0.849089 O\n0.555693 0.599161 0.700255 O\n0.055693 0.900839 0.299745 O\n0.444307 0.099161 0.799745 O\n0.944307 0.400839 0.200255 O\n0.444307 0.400839 0.299745 O\n0.944307 0.099161 0.700255 O\n0.555693 0.900839 0.200255 O\n0.055693 0.599161 0.799745 O\n0.720572 0.583560 0.749388 O\n0.220572 0.916440 0.250612 O\n0.279428 0.083560 0.750612 O\n0.779428 0.416440 0.249388 O\n0.279428 0.416440 0.250612 O\n0.779428 0.083560 0.749388 O\n0.720572 0.916440 0.249388 O\n0.220572 0.583560 0.750612 O\n0.525963 0.673583 0.571054 O\n0.025963 0.826417 0.428946 O\n0.474037 0.173583 0.928946 O\n0.974037 0.326417 0.071054 O\n0.474037 0.326417 0.428946 O\n0.974037 0.173583 0.571054 O\n0.525963 0.826417 0.071054 O\n0.025963 0.673583 0.928946 O\n0.692962 0.653415 0.621535 O\n0.192962 0.846585 0.378465 O\n0.307038 0.153415 0.878465 O\n0.807038 0.346585 0.121535 O\n0.307038 0.346585 0.378465 O\n0.807038 0.153415 0.621535 O\n0.692962 0.846585 0.121535 O\n0.192962 0.653415 0.878465 O\n0.652972 0.602330 0.487515 O\n0.152972 0.897670 0.512485 O\n0.347028 0.102330 0.012485 O\n0.847028 0.397670 0.987515 O\n0.347028 0.397670 0.512485 O\n0.847028 0.102330 0.487515 O\n0.652972 0.897670 0.987515 O\n0.152972 0.602330 0.012485 O\n0.658575 0.772222 0.521356 O\n0.158575 0.727778 0.478644 O\n0.341425 0.272222 0.978644 O\n0.841425 0.227778 0.021356 O\n0.341425 0.227778 0.478644 O\n0.841425 0.272222 0.521356 O\n0.658575 0.727778 0.021356 O\n0.158575 0.772222 0.978644 O\n0.712818 0.556738 0.355729 O\n0.212818 0.943262 0.644271 O\n0.287182 0.056738 0.144271 O\n0.787182 0.443262 0.855729 O\n0.287182 0.443262 0.644271 O\n0.787182 0.056738 0.355729 O\n0.712818 0.943262 0.855729 O\n0.212818 0.556738 0.144271 O\n0.690436 0.718775 0.385506 O\n0.190436 0.781225 0.614494 O\n0.309564 0.218775 0.114494 O\n0.809564 0.281225 0.885506 O\n0.309564 0.281225 0.614494 O\n0.809564 0.218775 0.385506 O\n0.690436 0.781225 0.885506 O\n0.190436 0.718775 0.114494 O\n0.702314 0.883840 0.420667 O\n0.202314 0.616160 0.579333 O\n0.297686 0.383840 0.079333 O\n0.797686 0.116160 0.920667 O\n0.297686 0.116160 0.579333 O\n0.797686 0.383840 0.420667 O\n0.702314 0.616160 0.920667 O\n0.202314 0.883840 0.079333 O\n",
"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
}
]
}