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{
"id": "mp-1186724",
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"structure_string": "Pr3 Nd1\n1.0\n-2.631613 2.631613 5.266980\n2.631613 -2.631613 5.266980\n2.631613 2.631613 -5.266980\nPr Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Nd\n",
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{
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"formula_full": "Nd4 Re4 Mo4 O32",
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"spacegroup": 14
},
{
"id": "mp-1034014",
"created_at": "2022-09-04T14:46:30.787121Z",
"structure_string": "K1 Li1 Mg14 O15\n1.0\n8.714914 0.000000 0.000000\n0.000000 8.587533 0.000000\n0.000000 0.000000 4.402004\nK Li Mg O\n1 1 14 15\ndirect\n0.987188 0.000000 -0.000000 K\n0.522387 0.500000 -0.000000 Li\n0.975017 0.500000 -0.000000 Mg\n0.496976 0.000000 -0.000000 Mg\n0.007747 0.252788 0.500000 Mg\n0.007747 0.747212 0.500000 Mg\n0.495375 0.256129 0.500000 Mg\n0.495375 0.743871 0.500000 Mg\n0.251568 0.000000 0.500000 Mg\n0.251937 0.500000 0.500000 Mg\n0.742683 0.000000 0.500000 Mg\n0.739424 0.500000 0.500000 Mg\n0.256312 0.228556 -0.000000 Mg\n0.256312 0.771444 -0.000000 Mg\n0.730341 0.251169 -0.000000 Mg\n0.730341 0.748831 0.000000 Mg\n0.271532 0.000000 -0.000000 O\n0.719159 0.000000 -0.000000 O\n0.747600 0.500000 -0.000000 O\n0.254484 0.259404 0.500000 O\n0.254484 0.740596 0.500000 O\n0.751028 0.251418 0.500000 O\n0.751028 0.748582 0.500000 O\n0.015772 0.000000 0.500000 O\n0.007461 0.500000 0.500000 O\n0.496089 0.000000 0.500000 O\n0.489612 0.500000 0.500000 O\n0.030843 0.283333 -0.000000 O\n0.030843 0.716667 -0.000000 O\n0.491668 0.255500 -0.000000 O\n0.491668 0.744500 0.000000 O\n",
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"formula_full": "K1 Li1 Mg14 O15",
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"formula_anonymous": "ABC14D15",
"energy": -184.43287769,
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"updated_at": "2021-11-28T01:37:36.462000Z",
"spacegroup": 25
},
{
"id": "mp-1201107",
"created_at": "2022-09-04T14:46:30.803597Z",
"structure_string": "Zn2 B20 H52 O16\n1.0\n0.000000 -6.908729 0.000000\n-6.588888 -3.454365 0.000000\n-1.653679 -3.454365 -18.077648\nZn B H O\n2 20 52 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.346075 0.619972 0.345255 B\n0.311302 0.880028 0.154745 B\n0.653925 0.380028 0.654745 B\n0.688698 0.119972 0.845255 B\n0.200892 0.630423 0.278423 B\n0.109738 0.869577 0.221577 B\n0.799108 0.369577 0.721577 B\n0.890262 0.130423 0.778423 B\n0.501692 0.535267 0.263746 B\n0.300705 0.964733 0.236254 B\n0.498308 0.464733 0.736254 B\n0.699295 0.035267 0.763746 B\n0.469199 0.764869 0.298950 B\n0.533019 0.735131 0.201050 B\n0.530801 0.235131 0.701050 B\n0.466981 0.264869 0.798950 B\n0.341746 0.641183 0.186578 B\n0.169507 0.858817 0.313422 B\n0.658254 0.358817 0.813422 B\n0.830493 0.141183 0.686578 B\n0.570551 0.711207 0.056471 H\n0.338229 0.788793 0.443529 H\n0.429449 0.288793 0.943529 H\n0.661771 0.211207 0.556471 H\n0.553213 0.746847 0.970946 H\n0.271006 0.753153 0.529054 H\n0.446787 0.253153 0.029054 H\n0.728994 0.246847 0.470946 H\n0.897477 0.805262 0.417432 H\n0.120171 0.694738 0.082568 H\n0.102523 0.194738 0.582568 H\n0.879829 0.305262 0.917432 H\n0.807091 0.640942 0.443086 H\n0.891119 0.859058 0.056914 H\n0.192909 0.359058 0.556914 H\n0.108881 0.140942 0.943086 H\n0.416900 0.274513 0.372411 H\n0.063823 0.225487 0.127589 H\n0.583100 0.725487 0.627589 H\n0.936177 0.774513 0.872411 H\n0.458933 0.059946 0.351316 H\n0.870195 0.440054 0.148684 H\n0.541067 0.940054 0.648684 H\n0.129805 0.559946 0.851316 H\n0.730942 0.191488 0.086711 H\n0.009141 0.308512 0.413289 H\n0.269058 0.808512 0.913289 H\n0.990859 0.691488 0.586711 H\n0.600852 0.071602 0.129967 H\n0.802420 0.428398 0.370033 H\n0.399148 0.928398 0.870033 H\n0.197580 0.571602 0.629967 H\n0.356804 0.536737 0.406957 H\n0.300498 0.963263 0.093043 H\n0.643196 0.463263 0.593043 H\n0.699502 0.036737 0.906957 H\n0.087640 0.543843 0.289886 H\n0.921369 0.956157 0.210114 H\n0.912360 0.456157 0.710114 H\n0.078631 0.043843 0.789886 H\n0.651311 0.366255 0.262729 H\n0.280295 0.133745 0.237271 H\n0.348689 0.633745 0.737271 H\n0.719705 0.866255 0.762729 H\n0.591675 0.796326 0.327923 H\n0.715924 0.703674 0.172077 H\n0.408325 0.203674 0.672077 H\n0.284076 0.296326 0.827923 H\n0.358289 0.526316 0.144138 H\n0.028743 0.973684 0.355862 H\n0.641711 0.473684 0.855862 H\n0.971257 0.026316 0.644138 H\n0.656861 0.668996 0.008353 O\n0.334210 0.831004 0.491647 O\n0.343139 0.331004 0.991647 O\n0.665790 0.168996 0.508353 O\n0.802146 0.766805 0.456488 O\n0.025439 0.733195 0.043512 O\n0.197854 0.233195 0.543512 O\n0.974561 0.266805 0.956488 O\n0.401839 0.149721 0.391813 O\n0.943373 0.350279 0.108187 O\n0.598161 0.850279 0.608187 O\n0.056627 0.649721 0.891813 O\n0.661818 0.106880 0.080425 O\n0.849124 0.393120 0.419575 O\n0.338182 0.893120 0.919575 O\n0.150876 0.606880 0.580425 O\n",
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"elements": [
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],
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"density": 1.322606579586619,
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"volume": 822.909751169153,
"volume_molar": 5.5063092825746836,
"formula_full": "Zn2 B20 H52 O16",
"formula_reduced": "ZnB10(H13O4)2",
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"energy": -455.19250357,
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"spacegroup": 15
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{
"id": "mp-558539",
"created_at": "2022-09-04T14:46:30.886768Z",
"structure_string": "Cs4 Ba4 C6 O18\n1.0\n-5.258373 5.258373 5.258373\n5.258373 -5.258373 5.258373\n5.258373 5.258373 -5.258373\nCs Ba C O\n4 4 6 18\ndirect\n0.000000 0.119877 0.500000 Cs\n0.119877 0.500000 0.000000 Cs\n0.380123 0.380123 0.380123 Cs\n0.500000 0.000000 0.119877 Cs\n0.000000 0.582833 0.500000 Ba\n0.500000 0.000000 0.582833 Ba\n0.917167 0.917167 0.917167 Ba\n0.582833 0.500000 0.000000 Ba\n0.659378 0.750000 0.409378 C\n0.090622 0.840622 0.250000 C\n0.250000 0.090622 0.840622 C\n0.409378 0.659378 0.750000 C\n0.840622 0.250000 0.090622 C\n0.750000 0.409378 0.659378 C\n0.965268 0.250000 0.215268 O\n0.250000 0.215268 0.965268 O\n0.364209 0.704158 0.627440 O\n0.627440 0.364209 0.704158 O\n0.704158 0.627440 0.364209 O\n0.215268 0.965268 0.250000 O\n0.872560 0.576717 0.736769 O\n0.795842 0.160052 0.923283 O\n0.135791 0.763231 0.339948 O\n0.339948 0.135791 0.763231 O\n0.923283 0.795842 0.160052 O\n0.160052 0.923283 0.795842 O\n0.284732 0.534732 0.750000 O\n0.750000 0.284732 0.534732 O\n0.763231 0.339948 0.135791 O\n0.576717 0.736769 0.872560 O\n0.534732 0.750000 0.284732 O\n0.736769 0.872560 0.576717 O\n",
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"formula_full": "Cs4 Ba4 C6 O18",
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{
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"structure_string": "Ho7 Cu3 Te12\n1.0\n7.472408 0.000000 0.000000\n-3.688194 6.504159 0.000000\n-1.284059 -2.158013 14.047492\nHo Cu Te\n7 3 12\ndirect\n0.580545 0.582561 0.746948 Ho\n0.333110 0.666243 0.999288 Ho\n0.085577 0.752292 0.251935 Ho\n0.248727 0.913155 0.746966 Ho\n0.749716 0.081600 0.251945 Ho\n0.918020 0.251639 0.746981 Ho\n0.416172 0.417438 0.252024 Ho\n0.857262 0.523187 0.569173 Cu\n0.476555 0.143295 0.431769 Cu\n0.810566 0.811057 0.431753 Cu\n0.127009 0.129569 0.381418 Te\n0.796848 0.459838 0.380089 Te\n0.957682 0.625203 0.875630 Te\n0.708915 0.707889 0.124719 Te\n0.459040 0.792384 0.381710 Te\n0.872879 0.875999 0.619930 Te\n0.625886 0.959236 0.875922 Te\n0.375143 0.042590 0.124675 Te\n0.537321 0.204080 0.619939 Te\n0.292056 0.291382 0.875891 Te\n0.040670 0.374243 0.124405 Te\n0.207765 0.539251 0.619291 Te\n",
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{
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"structure_string": "La3 Ni2 B2 N3\n1.0\n-1.883568 1.883568 9.965962\n1.883568 -1.883568 9.965962\n1.883568 1.883568 -9.965962\nLa Ni B N\n3 2 2 3\ndirect\n0.630367 0.630367 0.000000 La\n0.369633 0.369633 0.000000 La\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.800123 0.800123 0.000000 B\n0.199877 0.199877 0.000000 B\n0.872726 0.872726 0.000000 N\n0.500000 0.500000 0.000000 N\n0.127274 0.127274 0.000000 N\n",
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{
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"structure_string": "Sr2 Hg6\n1.0\n3.407478 -6.276931 0.000000\n3.407478 6.276931 0.000000\n0.000000 0.000000 5.337114\nSr Hg\n2 6\ndirect\n0.666086 0.333914 0.250000 Sr\n0.333914 0.666086 0.750000 Sr\n0.689779 0.845341 0.250000 Hg\n0.157187 0.842813 0.250000 Hg\n0.154659 0.310221 0.250000 Hg\n0.310221 0.154659 0.750000 Hg\n0.842813 0.157187 0.750000 Hg\n0.845341 0.689779 0.750000 Hg\n",
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{
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{
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{
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"structure_string": "Ti2 Ga1 Re1\n1.0\n0.000000 3.141087 3.141087\n3.141087 0.000000 3.141087\n3.141087 3.141087 0.000000\nTi Ga Re\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Re\n",
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],
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"volume": 61.982614574528704,
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"formula_full": "Ti2 Ga1 Re1",
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{
"id": "mp-612946",
"created_at": "2022-09-04T14:46:30.834550Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n5.888340 0.000000 0.000000\n0.000000 5.478632 0.000000\n0.000000 2.549486 7.735279\nK Te O F\n2 2 2 6\ndirect\n0.598386 0.322742 0.308911 K\n0.098386 0.677258 0.691089 K\n0.117855 0.859201 0.206253 Te\n0.617855 0.140799 0.793747 Te\n0.211991 0.586788 0.383910 O\n0.711991 0.413212 0.616090 O\n0.151824 0.656433 0.037057 F\n0.293256 0.208417 0.814518 F\n0.793256 0.791583 0.185482 F\n0.493688 0.959634 0.626996 F\n0.993688 0.040366 0.373004 F\n0.651824 0.343567 0.962943 F\n",
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"formula_full": "K2 Te2 O2 F6",
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]
}