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"structure_string": "Sm2 C1 N2 O2\n1.0\n3.833433 0.000000 -0.000000\n-1.916717 3.319850 -0.000000\n-0.000000 0.000000 8.313719\nSm C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.820483 Sm\n0.333332 0.666667 0.179517 Sm\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.351504 N\n0.000000 0.000000 0.648496 N\n0.666666 0.333333 0.102864 O\n0.333332 0.666667 0.897137 O\n",
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"structure_string": "Rb2 Pd4 F10\n1.0\n5.680216 0.000000 2.739786\n1.930803 6.263174 3.255096\n-0.028772 -0.026850 7.317749\nRb Pd F\n2 4 10\ndirect\n0.607090 0.142911 0.642911 Rb\n0.392911 0.857089 0.357090 Rb\n0.000000 0.500000 0.500001 Pd\n0.000000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.000001 Pd\n0.850213 0.450733 0.312088 F\n0.613034 0.549266 0.687913 F\n0.149788 0.187912 0.049267 F\n0.386967 0.812087 0.950734 F\n0.149788 0.549266 0.687913 F\n0.386967 0.450733 0.312088 F\n0.902333 0.847667 0.347669 F\n0.097668 0.152332 0.652333 F\n0.613033 0.187912 0.049267 F\n0.850213 0.812087 0.950734 F\n",
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"structure_string": "Mg4 Sb4 O10\n1.0\n3.135508 0.000004 0.000293\n-0.000068 9.585816 0.003287\n-0.000596 -0.002692 8.390610\nMg Sb O\n4 4 10\ndirect\n0.500041 -0.015206 0.819315 Mg\n0.499957 -0.019044 0.169863 Mg\n0.500027 0.519027 0.669803 Mg\n0.499966 0.515229 0.319271 Mg\n0.000032 0.795566 0.537897 Sb\n-0.000039 0.198258 0.465974 Sb\n-0.000019 0.704452 0.037887 Sb\n0.000021 0.301782 0.965983 Sb\n0.500030 0.736463 0.687787 O\n0.000035 0.446899 0.801469 O\n0.500027 0.198494 0.855160 O\n0.499973 0.763502 0.187816 O\n0.000010 0.552232 0.498725 O\n-0.000031 0.053101 0.301516 O\n-0.000044 0.524390 0.163790 O\n-0.000005 -0.052242 -0.001212 O\n0.000042 0.975592 0.663852 O\n0.499955 0.301508 0.355107 O\n",
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"structure_string": "Ca4 B12 H12 O28\n1.0\n8.199771 0.000000 -1.236772\n0.000000 8.177493 0.000000\n-0.017415 0.000000 7.260386\nCa B H O\n4 12 12 28\ndirect\n0.388577 0.293375 0.076107 Ca\n0.111423 0.793375 0.923894 Ca\n0.611423 0.706625 0.923894 Ca\n0.888577 0.206625 0.076107 Ca\n0.213377 0.190594 0.482769 B\n0.286623 0.690594 0.517231 B\n0.786623 0.809405 0.517232 B\n0.713377 0.309405 0.482769 B\n0.109702 0.148088 0.778793 B\n0.390298 0.648088 0.221208 B\n0.609702 0.351911 0.778793 B\n0.667152 0.038953 0.310458 B\n0.832847 0.538953 0.689543 B\n0.332847 0.961047 0.689543 B\n0.167152 0.461047 0.310458 B\n0.890298 0.851911 0.221208 B\n0.875018 0.048302 0.686078 H\n0.922152 0.612847 0.135521 H\n0.422152 0.887153 0.135521 H\n0.077848 0.387153 0.864480 H\n0.624981 0.548302 0.313923 H\n0.577847 0.112847 0.864480 H\n0.375018 0.451698 0.686078 H\n0.427797 0.045124 0.353359 H\n0.072202 0.545124 0.646642 H\n0.572202 0.954875 0.646642 H\n0.927797 0.454876 0.353359 H\n0.124981 0.951697 0.313923 H\n0.490089 0.052485 0.244669 O\n0.459096 0.454255 0.797037 O\n0.040904 0.954255 0.202964 O\n0.540904 0.545745 0.202964 O\n0.959096 0.045745 0.797037 O\n0.899624 0.777100 0.404051 O\n0.009910 0.552485 0.755331 O\n0.399624 0.722899 0.404051 O\n0.100375 0.222899 0.595949 O\n0.804350 0.451675 0.507557 O\n0.695649 0.951675 0.492444 O\n0.600375 0.277101 0.595950 O\n0.509910 0.947515 0.755331 O\n0.762239 0.708237 0.662311 O\n0.737760 0.208237 0.337690 O\n0.262239 0.791762 0.662311 O\n0.237760 0.291763 0.337689 O\n0.254155 0.044840 0.830481 O\n0.245844 0.544840 0.169520 O\n0.745844 0.955159 0.169520 O\n0.754155 0.455159 0.830481 O\n0.616199 0.221664 0.922517 O\n0.883800 0.721663 0.077484 O\n0.383800 0.778336 0.077483 O\n0.116199 0.278336 0.922517 O\n0.195649 0.548324 0.492444 O\n0.990089 0.447515 0.244669 O\n0.304350 0.048324 0.507557 O\n",
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"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.5595098949916673,
"density_atomic": 0.11507038379871519,
"volume": 486.65867055729126,
"volume_molar": 5.23344110030442,
"formula_full": "Ca4 B12 H12 O28",
"formula_reduced": "CaB3H3O7",
"formula_anonymous": "AB3C3D7",
"energy_above_hull": 3.156242333571429,
"spacegroup": 14
}
]
}