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"structure_string": "Ca1 Fe4 Sb12\n1.0\n7.518676 -0.000000 -2.658253\n-3.759339 6.511365 -2.658253\n0.000000 0.000000 7.974760\nCa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500001 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.666338 0.838119 0.504457 Sb\n0.161882 0.495544 0.333663 Sb\n0.495544 0.333662 0.161882 Sb\n0.828220 0.666338 0.161883 Sb\n0.838119 0.171781 0.333663 Sb\n0.161882 0.828220 0.666339 Sb\n0.333662 0.838119 0.171781 Sb\n0.171781 0.333662 0.838119 Sb\n0.838119 0.504457 0.666339 Sb\n0.333662 0.161882 0.495544 Sb\n0.504457 0.666338 0.838119 Sb\n0.666338 0.161882 0.828220 Sb\n",
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"structure_string": "Rb3 As1 Br6\n1.0\n7.104231 -0.000000 4.101630\n2.368077 6.697933 4.101630\n-0.000000 -0.000000 8.203260\nRb As Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.771124 0.228875 0.228876 Br\n0.228876 0.228875 0.771125 Br\n0.228876 0.771124 0.771125 Br\n0.228876 0.771124 0.228876 Br\n0.771124 0.228875 0.771125 Br\n0.771125 0.771124 0.228876 Br\n",
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{
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"structure_string": "Hf2 Fe2 Cl12\n1.0\n3.105876 -5.379535 0.000000\n3.105876 5.379535 0.000000\n0.000000 0.000000 11.680777\nHf Fe Cl\n2 2 12\ndirect\n0.333333 0.666668 0.750000 Hf\n0.666668 0.333333 0.250000 Hf\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.665241 0.681864 0.870828 Cl\n0.016623 0.334760 0.870828 Cl\n0.318138 0.983378 0.870828 Cl\n0.016623 0.681864 0.629172 Cl\n0.334760 0.016623 0.370828 Cl\n0.681864 0.665241 0.370828 Cl\n0.983378 0.318138 0.370828 Cl\n0.681864 0.016623 0.129172 Cl\n0.983378 0.665241 0.129172 Cl\n0.334760 0.318138 0.129172 Cl\n0.665241 0.983378 0.629172 Cl\n0.318138 0.334760 0.629172 Cl\n",
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"structure_string": "K4 C8 N12\n1.0\n3.745156 0.000002 0.000027\n0.000003 8.704173 -0.000089\n0.000087 -0.000026 11.971020\nK C N\n4 8 12\ndirect\n0.250002 0.622835 0.869658 K\n0.749992 0.377164 0.130342 K\n0.750010 0.877163 0.369658 K\n0.249999 0.122835 0.630343 K\n0.750004 0.485518 0.624584 C\n0.249997 0.246851 0.368511 C\n0.249998 0.514483 0.375416 C\n0.749997 0.985515 0.875416 C\n0.250002 0.746853 0.131489 C\n0.250004 0.014482 0.124582 C\n0.749998 0.253147 0.868510 C\n0.750004 0.753148 0.631489 C\n0.749999 0.358230 0.591168 N\n0.750003 0.383583 0.895180 N\n0.250010 0.641770 0.408832 N\n0.250010 0.116415 0.395181 N\n0.750000 0.883584 0.604819 N\n0.749991 0.117319 0.823824 N\n0.750011 0.617323 0.676177 N\n0.249992 0.141769 0.091167 N\n0.250020 0.882679 0.176179 N\n0.249980 0.382677 0.323822 N\n0.750001 0.858230 0.908835 N\n0.249990 0.616415 0.104821 N\n",
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"structure_string": "Sn1 H26 C14 O4\n1.0\n5.142142 0.020366 -0.490763\n-0.205533 6.626579 -1.861579\n-0.216497 -0.187957 11.524075\nSn H C O\n1 26 14 4\ndirect\n0.455383 0.591615 0.881420 Sn\n0.867542 0.734050 0.514291 H\n0.349043 0.543545 0.640909 H\n0.259070 0.794294 0.724662 H\n0.478252 0.636053 0.121095 H\n0.143932 0.604021 0.052130 H\n0.824783 0.855636 0.398079 H\n0.054127 0.575331 0.712905 H\n0.727237 0.178562 0.560324 H\n0.049519 0.098727 0.580542 H\n0.002581 0.062309 0.767277 H\n0.712916 0.907148 0.711279 H\n0.695657 0.039072 0.252946 H\n0.345029 0.385857 0.036981 H\n0.410370 0.288167 0.393170 H\n0.957108 0.168171 0.359678 H\n0.410157 0.840970 0.565723 H\n0.368126 0.930442 0.437414 H\n0.832467 0.489613 0.294671 H\n0.117630 0.984566 0.162509 H\n0.559358 0.349292 0.205708 H\n0.045808 0.126060 0.987463 H\n0.794809 0.282015 0.054426 H\n0.315807 0.604480 0.299688 H\n0.173025 0.577092 0.425061 H\n0.664292 0.451416 0.483631 H\n0.178442 0.247915 0.201496 H\n0.467928 0.814568 0.473798 C\n0.534525 0.420762 0.397011 C\n0.694336 0.364049 0.288716 C\n0.892205 0.138335 0.047148 C\n0.021955 0.130410 0.173292 C\n0.361032 0.602855 0.395155 C\n0.839824 0.166517 0.273159 C\n0.699029 0.964535 0.990413 C\n0.844858 0.057639 0.582411 C\n0.762615 0.855655 0.486390 C\n0.651028 0.223186 0.774758 C\n0.254145 0.632825 0.718239 C\n0.341404 0.547749 0.044512 C\n0.810825 0.049948 0.713939 C\n0.774510 0.397613 0.826628 O\n0.796777 0.789826 0.938927 O\n0.456779 0.977497 0.992484 O\n0.407239 0.210874 0.772819 O\n",
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"created_at": "2022-09-04T14:38:39.276440Z",
"updated_at": "2022-09-04T14:38:39.276468Z",
"structure_string": "Dy10 Co4 Bi2\n1.0\n6.847637 0.085853 -5.307665\n-1.593998 6.660081 -5.307665\n-0.066861 -0.085853 8.663543\nDy Co Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 -0.000001 Dy\n0.785581 0.285581 0.812336 Dy\n0.214419 0.714419 0.187664 Dy\n0.473246 0.973246 0.187664 Dy\n0.285581 0.473246 0.500000 Dy\n0.026754 0.214419 0.500000 Dy\n0.526755 0.026754 0.812335 Dy\n0.714419 0.526754 0.499999 Dy\n0.973246 0.785581 0.499999 Dy\n0.139779 0.639780 0.779558 Co\n0.860221 0.360220 0.220440 Co\n0.639779 0.860220 0.499999 Co\n0.360221 0.139779 0.500000 Co\n0.250000 0.250000 -0.000000 Bi\n0.750000 0.750000 -0.000001 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-Dy",
"density": 9.699372937473694,
"density_atomic": 0.041013668285061367,
"volume": 390.11384909034746,
"volume_molar": 14.68325319779669,
"formula_full": "Dy10 Co4 Bi2",
"formula_reduced": "Dy5Co2Bi",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.062802325,
"spacegroup": 140
}
]
}