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{
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{
"id": "mp-1223684",
"created_at": "2022-09-04T14:41:49.931758Z",
"structure_string": "K2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.147719 8.915392 0.000000\n-5.147719 8.915392 0.000000\n0.000000 0.001197 14.440181\nK Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000118 0.999882 0.500000 K\n0.000031 0.999969 0.000000 K\n0.333401 0.333280 0.250008 Na\n0.666720 0.666599 0.749992 Na\n0.333281 0.333667 0.503809 Mg\n0.333340 0.333311 0.996437 Mg\n0.666689 0.666660 0.003563 Mg\n0.666333 0.666719 0.496191 Mg\n0.500459 0.000038 0.500013 Mg\n0.999962 0.499541 0.499987 Mg\n0.500222 0.499778 0.500000 Zn\n0.499681 0.999996 0.000006 Zn\n0.000004 0.500319 0.999994 Zn\n0.500289 0.499711 0.000000 Zn\n0.352328 0.885446 0.359826 Si\n0.885366 0.762167 0.359860 Si\n0.762410 0.351407 0.359737 Si\n0.351480 0.886275 0.140288 Si\n0.886288 0.762275 0.140291 Si\n0.762230 0.351496 0.140286 Si\n0.237725 0.113712 0.859709 Si\n0.648504 0.237770 0.859714 Si\n0.113725 0.648520 0.859712 Si\n0.237833 0.114634 0.640140 Si\n0.648593 0.237590 0.640263 Si\n0.114554 0.647672 0.640174 Si\n0.650084 0.113190 0.139409 Si\n0.113234 0.236654 0.139381 Si\n0.236717 0.650059 0.139438 Si\n0.649438 0.113876 0.360547 Si\n0.114035 0.236600 0.360568 Si\n0.236408 0.650164 0.360544 Si\n0.763400 0.885965 0.639432 Si\n0.349836 0.763592 0.639456 Si\n0.886124 0.350562 0.639453 Si\n0.763346 0.886766 0.860619 Si\n0.349941 0.763283 0.860562 Si\n0.886810 0.349916 0.860591 Si\n0.274514 0.783305 0.383297 O\n0.782235 0.942046 0.383637 O\n0.942181 0.275716 0.383671 O\n0.274932 0.783141 0.116576 O\n0.783162 0.941953 0.116536 O\n0.941905 0.274937 0.116602 O\n0.058047 0.216838 0.883464 O\n0.725063 0.058095 0.883398 O\n0.216859 0.725068 0.883424 O\n0.057954 0.217765 0.616363 O\n0.724284 0.057819 0.616329 O\n0.216695 0.725486 0.616703 O\n0.726063 0.216180 0.116246 O\n0.216163 0.057741 0.116190 O\n0.057809 0.726027 0.116234 O\n0.726348 0.216048 0.383665 O\n0.217002 0.057742 0.383905 O\n0.057567 0.725297 0.383922 O\n0.942258 0.782998 0.616095 O\n0.274703 0.942433 0.616078 O\n0.783952 0.273652 0.616335 O\n0.942259 0.783837 0.883810 O\n0.273973 0.942191 0.883766 O\n0.783820 0.273937 0.883754 O\n0.494729 0.845580 0.423532 O\n0.845413 0.659710 0.423581 O\n0.660395 0.495436 0.423120 O\n0.495631 0.844129 0.076856 O\n0.844162 0.660202 0.076868 O\n0.660196 0.495644 0.076907 O\n0.339798 0.155838 0.923132 O\n0.504356 0.339804 0.923093 O\n0.155871 0.504369 0.923144 O\n0.340290 0.154587 0.576419 O\n0.504564 0.339605 0.576880 O\n0.154420 0.505271 0.576468 O\n0.501407 0.157744 0.079831 O\n0.157739 0.340852 0.079846 O\n0.340891 0.501375 0.079897 O\n0.502262 0.156231 0.420473 O\n0.156185 0.341571 0.420437 O\n0.340753 0.501462 0.420117 O\n0.658429 0.843815 0.579563 O\n0.498538 0.659247 0.579883 O\n0.843769 0.497738 0.579527 O\n0.659148 0.842261 0.920154 O\n0.498625 0.659109 0.920103 O\n0.842256 0.498593 0.920169 O\n0.392509 0.871900 0.249900 O\n0.871879 0.735736 0.249909 O\n0.735603 0.392384 0.249931 O\n0.264264 0.128121 0.750091 O\n0.607616 0.264397 0.750069 O\n0.128100 0.607491 0.750100 O\n0.601069 0.135370 0.249878 O\n0.135321 0.263480 0.249904 O\n0.263582 0.601214 0.249978 O\n0.736520 0.864679 0.750096 O\n0.398786 0.736418 0.750022 O\n0.864630 0.398931 0.750122 O\n",
"nsites": 98,
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"elements": [
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"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "K-Mg-Na-O-Si-Zn",
"density": 2.713195520836915,
"density_atomic": 0.07393807983629604,
"volume": 1325.4333926033607,
"volume_molar": 8.14484332475692,
"formula_full": "K2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "KNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.82120683,
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"energy_uncorrected": -707.60120683,
"band_gap": 4.285,
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"updated_at": "2021-11-28T01:35:27.568000Z",
"spacegroup": 5
},
{
"id": "mp-1027778",
"created_at": "2022-09-04T14:41:49.938530Z",
"structure_string": "Mg14 Cd1 Fe1\n1.0\n6.288475 0.000000 0.000000\n-3.144237 5.445978 -0.000000\n0.000000 -0.000000 9.911824\nMg Cd Fe\n14 1 1\ndirect\n0.163944 0.831971 0.125000 Mg\n0.169104 0.834552 0.625000 Mg\n0.668029 0.336056 0.125000 Mg\n0.665448 0.330896 0.625000 Mg\n0.668029 0.831971 0.125000 Mg\n0.665448 0.834552 0.625000 Mg\n0.325965 0.174035 0.363236 Mg\n0.325965 0.174035 0.886764 Mg\n0.325965 0.651931 0.363236 Mg\n0.325965 0.651931 0.886764 Mg\n0.848069 0.174035 0.363236 Mg\n0.848069 0.174035 0.886764 Mg\n0.833333 0.666667 0.377326 Mg\n0.833333 0.666667 0.872674 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
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"elements": [
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"Cd",
"Fe"
],
"chemical_system": "Cd-Fe-Mg",
"density": 2.4876395725500298,
"density_atomic": 0.047135181040795074,
"volume": 339.449210689403,
"volume_molar": 12.77631829776551,
"formula_full": "Mg14 Cd1 Fe1",
"formula_reduced": "Mg14CdFe",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:35:27.261000Z",
"spacegroup": 187
},
{
"id": "mp-1078219",
"created_at": "2022-09-04T14:41:49.939653Z",
"structure_string": "C3 N4\n1.0\n3.741864 -6.481098 0.000000\n3.741864 6.481098 0.000000\n0.000000 0.000000 2.131537\nC N\n3 4\ndirect\n0.610531 0.779754 0.500000 C\n0.220246 0.830776 0.500000 C\n0.169224 0.389469 0.500000 C\n0.666667 0.333333 0.000000 N\n0.737228 0.722508 0.500000 N\n0.277492 0.014720 0.500000 N\n0.985280 0.262772 0.500000 N\n",
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"elements": [
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],
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"density": 1.478616063997733,
"density_atomic": 0.06770778109805885,
"volume": 103.38545860574195,
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"formula_full": "C3 N4",
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"energy": -44.34373602,
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"updated_at": "2021-11-28T01:35:27.994000Z",
"spacegroup": 174
},
{
"id": "mp-979948",
"created_at": "2022-09-04T14:41:49.941510Z",
"structure_string": "Sm4 Ni4 B16\n1.0\n-3.812195 3.812195 4.298203\n3.812195 -3.812195 4.298203\n3.812195 3.812195 -4.298203\nSm Ni B\n4 4 16\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.204413 0.204413 0.000000 Sm\n0.795587 0.795587 0.000000 Sm\n0.500000 0.271868 0.771868 Ni\n0.500000 0.728132 0.228132 Ni\n0.728132 0.500000 0.228132 Ni\n0.271868 0.500000 0.771868 Ni\n0.417655 0.417655 0.531069 B\n0.886586 0.886586 0.468931 B\n0.582345 0.113414 0.000000 B\n0.113414 0.582345 0.000000 B\n0.582345 0.582345 0.468931 B\n0.113414 0.113414 0.531069 B\n0.886586 0.417655 0.000000 B\n0.417655 0.886586 0.000000 B\n0.112046 0.275825 0.387872 B\n0.887954 0.724175 0.612128 B\n0.887954 0.275825 0.163779 B\n0.112046 0.724175 0.836221 B\n0.724175 0.887954 0.612128 B\n0.275825 0.112046 0.387872 B\n0.724175 0.112046 0.836221 B\n0.275825 0.887954 0.163779 B\n",
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"elements": [
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{
"id": "mp-757716",
"created_at": "2022-09-04T14:41:49.945674Z",
"structure_string": "Li2 Ti2 Si8 O20\n1.0\n5.266738 0.000000 0.000000\n0.000000 8.017225 0.000000\n0.000000 4.148353 10.802374\nLi Ti Si O\n2 2 8 20\ndirect\n0.254441 0.000000 0.250000 Li\n0.745559 0.000000 0.750000 Li\n0.752336 0.000000 0.250000 Ti\n0.247664 0.000000 0.750000 Ti\n0.463827 0.299177 0.000006 Si\n0.038111 0.701266 0.151138 Si\n0.038111 0.298734 0.348862 Si\n0.463827 0.700823 0.499994 Si\n0.536173 0.299177 0.500006 Si\n0.961889 0.701266 0.651138 Si\n0.961889 0.298734 0.848862 Si\n0.536173 0.700823 0.999994 Si\n0.500000 0.500000 0.000000 O\n0.507429 0.151437 0.138318 O\n0.999784 0.846677 0.217996 O\n0.826031 0.728739 0.042017 O\n0.328100 0.728944 0.096612 O\n0.999784 0.153323 0.282004 O\n0.507429 0.848563 0.361682 O\n0.003400 0.500000 0.250000 O\n0.328100 0.271056 0.403388 O\n0.173969 0.728739 0.542017 O\n0.826031 0.271261 0.457983 O\n0.671900 0.728944 0.596612 O\n0.500000 0.500000 0.500000 O\n0.996600 0.500000 0.750000 O\n0.492571 0.151437 0.638318 O\n0.000216 0.846677 0.717996 O\n0.671900 0.271056 0.903388 O\n0.173969 0.271261 0.957983 O\n0.000216 0.153323 0.782004 O\n0.492571 0.848563 0.861682 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-O-Si-Ti",
"density": 2.381952281245751,
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"volume": 456.12617572647633,
"volume_molar": 8.583925107954174,
"formula_full": "Li2 Ti2 Si8 O20",
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"updated_at": "2021-11-28T01:35:29.218000Z",
"spacegroup": 13
},
{
"id": "mp-1204839",
"created_at": "2022-09-04T14:41:49.946572Z",
"structure_string": "H24 C12 S12 N4 Cl12 O20\n1.0\n14.539296 0.000000 0.000000\n0.000000 9.625182 0.000000\n0.000000 4.563519 9.581927\nH C S N Cl O\n24 12 12 4 12 20\ndirect\n0.419142 0.826046 0.964728 H\n0.919142 0.173954 0.535272 H\n0.580858 0.173954 0.035272 H\n0.080858 0.826046 0.464728 H\n0.455990 0.811279 0.131935 H\n0.955990 0.188721 0.368065 H\n0.544010 0.188721 0.868065 H\n0.044010 0.811279 0.631935 H\n0.424413 0.638614 0.110690 H\n0.924413 0.361386 0.389310 H\n0.575587 0.361386 0.889310 H\n0.075587 0.638614 0.610690 H\n0.801623 0.904156 0.215501 H\n0.301623 0.095844 0.284499 H\n0.198377 0.095844 0.784499 H\n0.698377 0.904156 0.715501 H\n0.754552 0.910186 0.054676 H\n0.254552 0.089814 0.445324 H\n0.245448 0.089814 0.945324 H\n0.745448 0.910186 0.554676 H\n0.820152 0.743959 0.173236 H\n0.320152 0.256041 0.326764 H\n0.179848 0.256041 0.826764 H\n0.679848 0.743959 0.673236 H\n0.600420 0.319902 0.378553 C\n0.100420 0.680098 0.121447 C\n0.399580 0.680098 0.621447 C\n0.899580 0.319902 0.878553 C\n0.454666 0.753908 0.062536 C\n0.954666 0.246092 0.437464 C\n0.545334 0.246092 0.937464 C\n0.045334 0.753908 0.562536 C\n0.773105 0.837032 0.163115 C\n0.273105 0.162968 0.336885 C\n0.226895 0.162968 0.836885 C\n0.726895 0.837032 0.663115 C\n0.668096 0.460175 0.204960 S\n0.168096 0.539825 0.295040 S\n0.331904 0.539825 0.795040 S\n0.831904 0.460175 0.704960 S\n0.568697 0.739375 0.011837 S\n0.068697 0.260625 0.488163 S\n0.431303 0.260625 0.988163 S\n0.931303 0.739375 0.511837 S\n0.670821 0.753353 0.254321 S\n0.170821 0.246647 0.245679 S\n0.329179 0.246647 0.745679 S\n0.829179 0.753353 0.754321 S\n0.628576 0.646825 0.169260 N\n0.128576 0.353175 0.330740 N\n0.371424 0.353175 0.830740 N\n0.871424 0.646825 0.669260 N\n0.595423 0.151327 0.348168 Cl\n0.095423 0.848673 0.151832 Cl\n0.404577 0.848673 0.651832 Cl\n0.904577 0.151327 0.848168 Cl\n0.663862 0.283192 0.529064 Cl\n0.163862 0.716808 0.970936 Cl\n0.336138 0.716808 0.470936 Cl\n0.836138 0.283192 0.029064 Cl\n0.490390 0.390589 0.382288 Cl\n0.990390 0.609411 0.117712 Cl\n0.509610 0.609411 0.617712 Cl\n0.009610 0.390589 0.882288 Cl\n0.571388 0.635147 0.947381 O\n0.071388 0.364853 0.552619 O\n0.428612 0.364853 0.052619 O\n0.928612 0.635147 0.447381 O\n0.608313 0.891153 0.941742 O\n0.108313 0.108847 0.558258 O\n0.391687 0.108847 0.058258 O\n0.891687 0.891153 0.441742 O\n0.693101 0.643010 0.393170 O\n0.193101 0.356990 0.106830 O\n0.306899 0.356990 0.606830 O\n0.806899 0.643010 0.893170 O\n0.603659 0.872607 0.231043 O\n0.103659 0.127393 0.268957 O\n0.396341 0.127393 0.768957 O\n0.896341 0.872607 0.731043 O\n0.764237 0.447303 0.251320 O\n0.264237 0.552697 0.248680 O\n0.235763 0.552697 0.748680 O\n0.735763 0.447303 0.751320 O\n",
"nsites": 84,
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"elements": [
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{
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