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{
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{
"id": "mp-1207529",
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"structure_string": "Zr4 Pb4\n1.0\n-0.172698 0.000000 6.937442\n3.511528 0.000000 -2.010626\n0.000000 8.769808 0.000000\nZr Pb\n4 4\ndirect\n0.270794 0.021956 0.127606 Zr\n0.729206 0.978044 0.872394 Zr\n0.229206 0.978044 0.627606 Zr\n0.770794 0.021956 0.372394 Zr\n0.268596 0.516304 0.378167 Pb\n0.731404 0.483696 0.621833 Pb\n0.231404 0.483696 0.878167 Pb\n0.768596 0.516304 0.121833 Pb\n",
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{
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"structure_string": "Cs2 In1 Hg1 I6\n1.0\n0.000000 6.119471 6.119471\n6.119471 0.000000 6.119471\n6.119471 6.119471 0.000000\nCs In Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.754129 0.245871 0.245871 I\n0.245871 0.245871 0.754129 I\n0.245871 0.754129 0.754129 I\n0.245871 0.754129 0.245871 I\n0.754129 0.245871 0.754129 I\n0.754129 0.754129 0.245871 I\n",
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{
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"structure_string": "Ca2 Al4 Si6 H8 O24\n1.0\n9.183535 3.289842 0.000000\n-9.183535 3.289842 0.000000\n0.000000 3.276338 9.492747\nCa Al Si H O\n2 4 6 8 24\ndirect\n0.830166 0.119236 0.569940 Ca\n0.119236 0.830166 0.069940 Ca\n0.671517 0.506490 0.336873 Al\n0.506490 0.671517 0.836873 Al\n0.570961 0.247975 0.698711 Al\n0.247975 0.570961 0.198711 Al\n0.246484 0.993282 0.501932 Si\n0.993282 0.246484 0.001932 Si\n0.676566 0.737059 0.094067 Si\n0.737059 0.676566 0.594067 Si\n0.559275 0.002417 0.935577 Si\n0.002417 0.559275 0.435577 Si\n0.414380 0.312840 0.055003 H\n0.312840 0.414380 0.555003 H\n0.366326 0.188625 0.205447 H\n0.188625 0.366326 0.705447 H\n0.832955 0.113739 0.286196 H\n0.113739 0.832955 0.786196 H\n0.606281 0.850462 0.356847 H\n0.850462 0.606281 0.856847 H\n0.432713 0.213858 0.361602 O\n0.213858 0.432713 0.861602 O\n0.330221 0.051431 0.640961 O\n0.051431 0.330221 0.140961 O\n0.902077 0.014311 0.026850 O\n0.014311 0.902077 0.526850 O\n0.793693 0.194793 0.977207 O\n0.194793 0.793693 0.477207 O\n0.793131 0.338687 0.577552 O\n0.338687 0.793131 0.077552 O\n0.619021 0.573858 0.470792 O\n0.573858 0.619021 0.970792 O\n0.596588 0.917597 0.821528 O\n0.917597 0.596588 0.321528 O\n0.484525 0.661727 0.212928 O\n0.661727 0.484525 0.712928 O\n0.760111 0.659497 0.163765 O\n0.659497 0.760111 0.663765 O\n0.493173 0.099849 0.870079 O\n0.099849 0.493173 0.370079 O\n0.330971 0.166492 0.114476 O\n0.166492 0.330971 0.614476 O\n0.713804 0.994277 0.378709 O\n0.994277 0.713804 0.878709 O\n",
"nsites": 44,
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"elements": [
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"volume": 573.5969431059588,
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"formula_full": "Ca2 Al4 Si6 H8 O24",
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},
{
"id": "mp-625832",
"created_at": "2022-09-04T14:46:58.270453Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.180305 4.232405 0.000000\n-3.180305 4.232405 0.000000\n0.000000 1.078133 8.478853\nBa H O\n2 8 12\ndirect\n0.202777 0.807024 0.769441 Ba\n0.807024 0.202777 0.269441 Ba\n0.728436 0.682666 0.567165 H\n0.317775 0.282154 0.969226 H\n0.282154 0.317775 0.469226 H\n0.682666 0.728436 0.067165 H\n0.632937 0.196456 0.641948 H\n0.196456 0.632937 0.141948 H\n0.801905 0.375529 0.893247 H\n0.375529 0.801905 0.393247 H\n0.814045 0.842416 0.563389 O\n0.152740 0.199457 0.976305 O\n0.199457 0.152740 0.476305 O\n0.842416 0.814045 0.063389 O\n0.662246 0.996929 0.694208 O\n0.999724 0.350681 0.844457 O\n0.350681 0.999724 0.344457 O\n0.996929 0.662246 0.194208 O\n0.603898 0.461902 0.575613 O\n0.528804 0.404376 0.955401 O\n0.404376 0.528804 0.455401 O\n0.461902 0.603898 0.075613 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09638281104025212,
"volume": 228.25646775141465,
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"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -113.13959185,
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"updated_at": "2021-11-28T01:37:49.697000Z",
"spacegroup": 9
},
{
"id": "mp-1201983",
"created_at": "2022-09-04T14:46:58.275802Z",
"structure_string": "Cs6 Pu2 H16 O18\n1.0\n-0.193554 0.000000 8.201352\n-6.462778 5.844084 0.311343\n-6.462778 -5.844084 0.311343\nCs Pu H O\n6 2 16 18\ndirect\n0.549420 0.610856 0.788788 Cs\n0.950580 0.211212 0.389144 Cs\n0.450580 0.389144 0.211212 Cs\n0.049420 0.788788 0.610856 Cs\n0.250000 0.931133 0.068867 Cs\n0.750000 0.068867 0.931133 Cs\n0.000000 0.500000 0.000000 Pu\n0.500000 0.000000 0.500000 Pu\n0.917124 0.443769 0.688981 H\n0.582876 0.311019 0.556231 H\n0.082876 0.556231 0.311019 H\n0.417124 0.688981 0.443769 H\n0.193357 0.084213 0.716797 H\n0.306643 0.283203 0.915787 H\n0.806643 0.915787 0.283203 H\n0.693357 0.716797 0.084213 H\n0.064669 0.226166 0.749711 H\n0.435331 0.250289 0.773834 H\n0.935331 0.773834 0.250289 H\n0.564669 0.749711 0.226166 H\n0.163521 0.453451 0.610493 H\n0.336479 0.389507 0.546549 H\n0.836479 0.546549 0.389507 H\n0.663521 0.610493 0.453451 H\n0.882192 0.685912 0.928842 O\n0.617808 0.071158 0.314088 O\n0.117808 0.314088 0.071158 O\n0.382192 0.928842 0.685912 O\n0.200662 0.596221 0.958837 O\n0.299338 0.041163 0.403779 O\n0.799338 0.403779 0.041163 O\n0.700662 0.958837 0.596221 O\n0.016043 0.415080 0.744065 O\n0.483957 0.255935 0.584920 O\n0.983957 0.584920 0.255935 O\n0.516043 0.744065 0.415080 O\n0.079335 0.110136 0.748496 O\n0.420665 0.251504 0.889864 O\n0.920665 0.889864 0.251504 O\n0.579335 0.748496 0.110136 O\n0.250000 0.475320 0.524680 O\n0.750000 0.524680 0.475320 O\n",
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"formula_full": "Cs6 Pu2 H16 O18",
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"energy": -253.88568373,
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"spacegroup": 15
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{
"id": "mp-1078295",
"created_at": "2022-09-04T14:46:58.276121Z",
"structure_string": "Na2 Nb2 O6\n1.0\n5.533985 -2.712587 0.000000\n5.533985 2.712587 0.000000\n4.204360 0.000000 4.506271\nNa Nb O\n2 2 6\ndirect\n0.641744 0.641744 0.641744 Na\n0.358256 0.358256 0.358256 Na\n0.851762 0.851762 0.851762 Nb\n0.148238 0.148238 0.148238 Nb\n0.814106 0.030785 0.439002 O\n0.439002 0.814106 0.030785 O\n0.030785 0.439002 0.814106 O\n0.185894 0.969215 0.560998 O\n0.560998 0.185894 0.969215 O\n0.969215 0.560998 0.185894 O\n",
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"formula_full": "Na2 Nb2 O6",
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{
"id": "mp-1095709",
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"structure_string": "Tc2 Ge1 W1\n1.0\n-4.600282 5.381483 7.617381\n4.600282 -5.381483 7.617381\n4.600282 5.381483 -7.617381\nTc Ge W\n2 1 1\ndirect\n0.000000 0.257673 0.257673 Tc\n0.000000 0.742327 0.742327 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 W\n",
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{
"id": "mp-780392",
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"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.338007 0.000000 0.000000\n0.009716 6.215002 0.000000\n0.032141 0.021110 9.955601\nLi Cu P O\n10 2 4 16\ndirect\n0.844806 0.000016 0.755172 Li\n0.673468 0.754944 0.505108 Li\n0.671672 0.751905 0.003553 Li\n0.327655 0.746665 0.754484 Li\n0.326529 0.749772 0.254652 Li\n0.155023 0.499574 0.003637 Li\n0.156288 0.500159 0.505229 Li\n0.326903 0.250490 0.254984 Li\n0.326268 0.253208 0.754048 Li\n0.673942 0.246454 0.505983 Li\n0.825815 0.002233 0.253702 Cu\n0.664726 0.244378 0.002590 Cu\n0.178131 0.995654 0.997972 P\n0.178687 0.999925 0.503239 P\n0.826252 0.501816 0.747525 P\n0.828340 0.502947 0.253127 P\n0.193265 0.000012 0.346404 O\n0.901113 0.000051 0.551860 O\n0.186325 0.000105 0.841942 O\n0.898789 0.984218 0.043924 O\n0.314075 0.793109 0.555717 O\n0.317846 0.792749 0.051751 O\n0.687529 0.705201 0.802070 O\n0.682326 0.703261 0.307577 O\n0.827046 0.509556 0.096536 O\n0.103827 0.500960 0.303166 O\n0.822597 0.503804 0.591248 O\n0.101458 0.499858 0.799864 O\n0.684078 0.300824 0.306122 O\n0.686687 0.292485 0.793656 O\n0.313432 0.206691 0.555119 O\n0.295103 0.206976 0.055449 O\n",
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"formula_full": "Li10 Cu2 P4 O16",
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{
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{
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"structure_string": "Ba2 Yb2 Al4 Si4 N10 O4\n1.0\n6.069501 0.000000 0.000000\n-2.769756 6.992467 0.000000\n-0.507642 -0.560745 8.077177\nBa Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.350185 0.592647 0.752020 Ba\n0.696629 0.338471 0.193507 Ba\n0.334673 0.748765 0.388866 Yb\n0.770793 0.414694 0.787042 Yb\n0.730337 0.916399 0.067808 Al\n0.152384 0.290122 0.029028 Al\n0.099555 0.763086 0.065013 Al\n0.800332 0.693258 0.467990 Al\n0.377525 0.019149 0.704275 Si\n0.771436 0.085300 0.471602 Si\n0.319639 0.269994 0.439158 Si\n0.877087 0.950054 0.782888 Si\n0.700917 0.876409 0.590163 N\n0.842513 0.756327 0.901776 N\n0.131753 0.074868 0.688525 N\n0.083935 0.202736 0.576109 N\n0.846187 0.123602 0.923093 N\n0.025761 0.969679 0.187718 N\n0.993728 0.795642 0.286865 N\n0.520136 0.162111 0.543634 N\n0.486068 0.504814 0.426513 N\n0.186401 0.172331 0.238277 N\n0.429721 0.353246 0.941509 O\n0.424991 0.837991 0.108141 O\n0.063895 0.504528 0.018551 O\n0.983420 0.583775 0.561129 O\n",
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{
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{
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"formula_full": "Pa1 Fe3",
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}