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{
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{
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"structure_string": "Nd4 H26 C24 O24\n1.0\n7.392947 0.000000 0.000000\n0.000000 10.282618 0.000000\n0.000000 0.243471 16.385576\nNd H C O\n4 26 24 24\ndirect\n0.201481 0.585130 0.410750 Nd\n0.798519 0.585130 0.910750 Nd\n0.181771 0.164922 0.701345 Nd\n0.818229 0.164922 0.201345 Nd\n0.785113 0.246861 0.358713 H\n0.214887 0.246861 0.858713 H\n0.116314 0.349597 0.488917 H\n0.883686 0.349597 0.988917 H\n0.186014 0.816431 0.476399 H\n0.813986 0.816431 0.976399 H\n0.026856 0.515966 0.802736 H\n0.973144 0.515966 0.302736 H\n0.655613 0.692486 0.311293 H\n0.344387 0.692486 0.811293 H\n0.345395 0.024244 0.344905 H\n0.654605 0.024244 0.844905 H\n0.176996 0.713967 0.309504 H\n0.823004 0.713967 0.809504 H\n0.817146 0.018147 0.346152 H\n0.182854 0.018147 0.846152 H\n0.201495 0.566352 0.559728 H\n0.798505 0.566352 0.059728 H\n0.182323 0.906895 0.667857 H\n0.817677 0.906895 0.167857 H\n0.866167 0.201726 0.362766 H\n0.133833 0.201726 0.862766 H\n0.187551 0.109828 0.571749 H\n0.812449 0.109828 0.071749 H\n0.208129 0.366823 0.506127 H\n0.791871 0.366823 0.006127 H\n0.453689 0.368364 0.185640 C\n0.546311 0.368364 0.685640 C\n0.316820 0.356570 0.117941 C\n0.683180 0.356570 0.617941 C\n0.208418 0.687206 0.104620 C\n0.791582 0.687206 0.604620 C\n0.433169 0.014903 0.055938 C\n0.566831 0.014903 0.555938 C\n0.174504 0.370005 0.182484 C\n0.825496 0.370005 0.682484 C\n0.206102 0.658714 0.015342 C\n0.793898 0.658714 0.515342 C\n0.224343 0.013147 0.051820 C\n0.775657 0.013147 0.551820 C\n0.400639 0.664184 0.010598 C\n0.599361 0.664184 0.510598 C\n0.418508 0.033554 0.145280 C\n0.581492 0.033554 0.645280 C\n0.419104 0.689879 0.099235 C\n0.580896 0.689879 0.599235 C\n0.222604 0.033910 0.141848 C\n0.777396 0.033910 0.641848 C\n0.310505 0.400076 0.243501 C\n0.689495 0.400076 0.743501 C\n0.540110 0.053047 0.197794 O\n0.459890 0.053047 0.697794 O\n0.620228 0.342491 0.190912 O\n0.379772 0.342491 0.690912 O\n0.482513 0.648035 0.455764 O\n0.517487 0.648035 0.955764 O\n0.303097 0.431214 0.318382 O\n0.696903 0.431214 0.818382 O\n0.321165 0.338856 0.044035 O\n0.678835 0.338856 0.544035 O\n0.094663 0.055301 0.190932 O\n0.905337 0.055301 0.690932 O\n0.094553 0.697767 0.157477 O\n0.905447 0.697767 0.657477 O\n0.078491 0.633601 0.967212 O\n0.921509 0.633601 0.467212 O\n0.558541 0.014224 0.007469 O\n0.441459 0.014224 0.507469 O\n0.545181 0.700330 0.146367 O\n0.454819 0.700330 0.646367 O\n0.006471 0.347539 0.186322 O\n0.993529 0.347539 0.686322 O\n0.110319 0.007658 0.998195 O\n0.889681 0.007658 0.498195 O\n",
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"elements": [
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],
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"density": 1.7002713499711475,
"density_atomic": 0.06261978832381389,
"volume": 1245.6126423911453,
"volume_molar": 9.616993160147462,
"formula_full": "Nd4 H26 C24 O24",
"formula_reduced": "Nd2H13(CO)12",
"formula_anonymous": "A2B12C12D13",
"energy": -472.66383467,
"energy_per_atom": -6.059792752179487,
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"energy_uncorrected": -456.17583467,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:51.457000Z",
"spacegroup": 7
},
{
"id": "mp-850531",
"created_at": "2022-09-04T14:45:11.474382Z",
"structure_string": "Mn3 Nb2 Co3 O16\n1.0\n2.886919 4.981866 0.000000\n-2.886919 4.981866 0.000000\n0.000000 0.163114 9.324520\nMn Nb Co O\n3 2 3 16\ndirect\n0.170306 0.170306 0.214756 Mn\n0.336036 0.836017 0.715648 Mn\n0.836017 0.336036 0.715648 Mn\n0.341821 0.341821 0.496837 Nb\n0.675322 0.675322 0.998955 Nb\n0.168104 0.666223 0.215106 Co\n0.666223 0.168104 0.215106 Co\n0.832840 0.832840 0.713240 Co\n0.162913 0.675354 0.599484 O\n0.482250 0.482250 0.329139 O\n0.340005 0.340005 0.112455 O\n0.996357 0.996357 0.309215 O\n0.000095 0.000095 0.813940 O\n0.675354 0.162913 0.599484 O\n0.035115 0.487254 0.330858 O\n0.487254 0.035115 0.330858 O\n0.838606 0.838606 0.102418 O\n0.167168 0.167168 0.597441 O\n0.517031 0.965995 0.831918 O\n0.965995 0.517031 0.831918 O\n0.668762 0.668762 0.608941 O\n0.330351 0.838529 0.099995 O\n0.517981 0.517981 0.832984 O\n0.838529 0.330351 0.099995 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08948044197354925,
"volume": 268.21503638856063,
"volume_molar": 6.7301195961684765,
"formula_full": "Mn3 Nb2 Co3 O16",
"formula_reduced": "Mn3Nb2Co3O16",
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"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 8
},
{
"id": "mp-21504",
"created_at": "2022-09-04T14:45:14.200860Z",
"structure_string": "V4 Ga1 Se8\n1.0\n0.000000 5.120860 5.120860\n5.120860 0.000000 5.120860\n5.120860 5.120860 0.000000\nV Ga Se\n4 1 8\ndirect\n0.603898 0.603898 0.188306 V\n0.603898 0.603898 0.603898 V\n0.188306 0.603898 0.603898 V\n0.603898 0.188306 0.603898 V\n0.000000 0.000000 0.000000 Ga\n0.862302 0.862302 0.862302 Se\n0.413094 0.862302 0.862302 Se\n0.862302 0.413094 0.862302 Se\n0.862302 0.862302 0.413094 Se\n0.368785 0.368785 0.368785 Se\n0.893645 0.368785 0.368785 Se\n0.368785 0.893645 0.368785 Se\n0.368785 0.368785 0.893645 Se\n",
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"volume": 268.57074502578416,
"volume_molar": 12.441314081256479,
"formula_full": "V4 Ga1 Se8",
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"spacegroup": 216
}
]
}