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"structure_string": "Rb2 W6 O18\n1.0\n-3.767974 -6.526323 0.000000\n-3.767974 6.526323 0.000000\n0.000000 0.000000 -7.767644\nRb W O\n2 6 18\ndirect\n0.000000 0.000000 0.999084 Rb\n0.000000 0.000000 0.505553 Rb\n0.504905 0.999987 0.258127 W\n0.000013 0.504918 0.258127 W\n0.495082 0.495095 0.258127 W\n0.501638 0.000002 0.758136 W\n0.999998 0.501636 0.758136 W\n0.498364 0.498362 0.758136 W\n0.791790 0.212676 0.257471 O\n0.787324 0.579114 0.257471 O\n0.420886 0.208210 0.257471 O\n0.579203 0.787330 0.258729 O\n0.212670 0.791873 0.258729 O\n0.208127 0.420797 0.258729 O\n0.211518 0.790897 0.757522 O\n0.209103 0.420622 0.757522 O\n0.579378 0.788482 0.757522 O\n0.420844 0.209230 0.758704 O\n0.790770 0.211614 0.758704 O\n0.788386 0.579156 0.758704 O\n0.504191 0.998908 0.008081 O\n0.001092 0.505283 0.008081 O\n0.494717 0.495809 0.008081 O\n0.998978 0.503367 0.508038 O\n0.496633 0.495611 0.508038 O\n0.504389 0.001022 0.508038 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Rb-W",
"density": 6.789293284152415,
"density_atomic": 0.06805774852529742,
"volume": 382.0285061345464,
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"formula_full": "Rb2 W6 O18",
"formula_reduced": "Rb(WO3)3",
"formula_anonymous": "AB3C9",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -187.91287982,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:48.992000Z",
"spacegroup": 183
},
{
"id": "mp-1210672",
"created_at": "2022-09-04T14:45:11.682768Z",
"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",
"nsites": 78,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.17583467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.457000Z",
"spacegroup": 7
}
]
}