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{
"id": "mp-1195258",
"created_at": "2022-09-04T14:41:18.295352Z",
"structure_string": "K12 Gd4 Ge12 H8 O40\n1.0\n0.000000 0.000000 6.155617\n13.834498 0.000000 0.000000\n0.000000 14.072447 0.000000\nK Gd Ge H O\n12 4 12 8 40\ndirect\n0.087925 0.634619 0.016148 K\n0.412075 0.134619 0.483852 K\n0.912075 0.365381 0.516148 K\n0.587925 0.865381 0.983852 K\n0.912075 0.365381 0.983852 K\n0.587925 0.865381 0.516148 K\n0.087925 0.634619 0.483852 K\n0.412075 0.134619 0.016148 K\n0.420525 0.631415 0.250000 K\n0.079476 0.131415 0.250000 K\n0.579476 0.368585 0.750000 K\n0.920524 0.868585 0.750000 K\n0.588242 0.959120 0.250000 Gd\n0.911758 0.459120 0.250000 Gd\n0.411758 0.040880 0.750000 Gd\n0.088242 0.540880 0.750000 Gd\n0.090415 0.901161 0.102107 Ge\n0.409585 0.401161 0.397893 Ge\n0.909585 0.098839 0.602107 Ge\n0.590415 0.598839 0.897893 Ge\n0.909585 0.098839 0.897893 Ge\n0.590415 0.598839 0.602107 Ge\n0.090415 0.901161 0.397893 Ge\n0.409585 0.401161 0.102107 Ge\n0.913683 0.745080 0.250000 Ge\n0.586317 0.245080 0.250000 Ge\n0.086317 0.254920 0.750000 Ge\n0.413683 0.754920 0.750000 Ge\n0.109372 0.927150 0.936560 H\n0.390628 0.427150 0.563440 H\n0.890628 0.072850 0.436560 H\n0.609372 0.572850 0.063440 H\n0.890628 0.072850 0.063440 H\n0.609372 0.572850 0.436560 H\n0.109372 0.927150 0.563440 H\n0.390628 0.427150 0.936560 H\n0.657661 0.796546 0.250000 O\n0.842339 0.296546 0.250000 O\n0.342339 0.203454 0.750000 O\n0.157661 0.703454 0.750000 O\n0.861910 0.971333 0.130750 O\n0.638090 0.471333 0.369250 O\n0.138090 0.028667 0.630750 O\n0.361910 0.528667 0.869250 O\n0.138090 0.028667 0.869250 O\n0.361910 0.528667 0.630750 O\n0.861910 0.971333 0.369250 O\n0.638090 0.471333 0.130750 O\n0.336267 0.957750 0.128210 O\n0.163733 0.457750 0.371790 O\n0.663733 0.042250 0.628210 O\n0.836267 0.542250 0.871790 O\n0.663733 0.042250 0.871790 O\n0.836267 0.542250 0.628210 O\n0.336267 0.957750 0.371790 O\n0.163733 0.457750 0.128210 O\n0.077747 0.779899 0.148538 O\n0.422253 0.279899 0.351462 O\n0.922253 0.220101 0.648538 O\n0.577747 0.720101 0.851462 O\n0.922253 0.220101 0.851462 O\n0.577747 0.720101 0.648538 O\n0.077747 0.779899 0.351462 O\n0.422253 0.279899 0.148538 O\n0.082932 0.867966 0.976911 O\n0.417068 0.367966 0.523089 O\n0.917068 0.132034 0.476911 O\n0.582932 0.632034 0.023089 O\n0.917068 0.132034 0.023089 O\n0.582932 0.632034 0.476911 O\n0.082932 0.867966 0.523089 O\n0.417068 0.367966 0.976911 O\n0.926783 0.620302 0.250000 O\n0.573217 0.120302 0.250000 O\n0.073217 0.379698 0.750000 O\n0.426783 0.879698 0.750000 O\n",
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],
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"density_atomic": 0.06341747922608694,
"volume": 1198.407772233514,
"volume_molar": 9.496026700352948,
"formula_full": "K12 Gd4 Ge12 H8 O40",
"formula_reduced": "K3GdGe3(HO5)2",
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"updated_at": "2021-11-28T01:35:16.028000Z",
"spacegroup": 62
},
{
"id": "mp-1234567",
"created_at": "2022-09-04T14:41:11.622003Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.556496 -0.111432 -0.797069\n-0.086131 8.958971 0.432380\n-0.578169 0.378833 7.792028\nMg V H O\n1 6 6 18\ndirect\n0.322061 0.693417 0.428548 Mg\n0.433623 0.426795 0.153719 V\n0.577274 0.944591 0.822417 V\n0.564519 0.575568 0.814984 V\n0.428338 0.051924 0.156132 V\n0.894565 0.254489 0.996678 V\n0.107626 0.745645 0.972479 V\n0.954028 0.637626 0.615443 H\n0.295922 0.176313 0.590465 H\n0.065860 0.262910 0.650649 H\n0.283254 0.361290 0.580132 H\n0.849212 0.621888 0.412254 H\n0.507271 0.969031 0.463141 H\n0.642207 0.406027 0.991949 O\n0.378120 0.891455 0.991981 O\n0.349351 0.590270 0.969384 O\n0.635426 0.098977 0.991909 O\n0.130510 0.378855 0.144470 O\n0.881270 0.903056 0.849327 O\n0.873909 0.620265 0.820615 O\n0.128031 0.093865 0.107533 O\n0.539829 0.223078 0.243388 O\n0.453343 0.767462 0.718609 O\n0.934192 0.276850 0.792933 O\n0.084269 0.718742 0.181282 O\n0.530849 0.539332 0.316521 O\n0.482947 0.059518 0.636988 O\n0.438940 0.497668 0.627948 O\n0.480353 0.911880 0.355358 O\n0.176069 0.266165 0.559392 O\n0.989332 0.660026 0.496496 O\n",
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"elements": [
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"volume_molar": 7.436978877266303,
"formula_full": "Mg1 V6 H6 O18",
"formula_reduced": "MgV6(HO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -229.18535968,
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"updated_at": "2021-11-28T01:35:16.265000Z",
"spacegroup": 1
},
{
"id": "mp-1203384",
"created_at": "2022-09-04T14:41:15.084324Z",
"structure_string": "Mg2 B24 H72 O24\n1.0\n0.000000 8.292636 8.292636\n8.292636 0.000000 8.292636\n8.292636 8.292636 0.000000\nMg B H O\n2 24 72 24\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.890320 0.783740 0.609298 B\n0.716642 0.890320 0.609298 B\n0.783740 0.716642 0.609298 B\n0.466260 0.359680 0.640702 B\n0.533358 0.466260 0.640702 B\n0.359680 0.533358 0.640702 B\n0.609298 0.716642 0.890320 B\n0.609298 0.783740 0.716642 B\n0.609298 0.890320 0.783740 B\n0.640702 0.533358 0.466260 B\n0.640702 0.359680 0.533358 B\n0.640702 0.466260 0.359680 B\n0.716642 0.609298 0.783740 B\n0.783740 0.609298 0.890320 B\n0.890320 0.609298 0.716642 B\n0.533358 0.640702 0.359680 B\n0.359680 0.640702 0.466260 B\n0.466260 0.640702 0.533358 B\n0.783740 0.890320 0.716642 B\n0.890320 0.716642 0.783740 B\n0.716642 0.783740 0.890320 B\n0.359680 0.466260 0.533358 B\n0.466260 0.533358 0.359680 B\n0.533358 0.359680 0.466260 B\n0.025062 0.147216 0.387357 H\n0.440365 0.025062 0.387357 H\n0.147216 0.440365 0.387357 H\n0.102784 0.224938 0.862643 H\n0.809635 0.102784 0.862643 H\n0.224938 0.809635 0.862643 H\n0.387357 0.440365 0.025062 H\n0.387357 0.147216 0.440365 H\n0.387357 0.025062 0.147216 H\n0.862643 0.809635 0.102784 H\n0.862643 0.224938 0.809635 H\n0.862643 0.102784 0.224938 H\n0.440365 0.387357 0.147216 H\n0.147216 0.387357 0.025062 H\n0.025062 0.387357 0.440365 H\n0.809635 0.862643 0.224938 H\n0.224938 0.862643 0.102784 H\n0.102784 0.862643 0.809635 H\n0.147216 0.025062 0.440365 H\n0.025062 0.440365 0.147216 H\n0.440365 0.147216 0.025062 H\n0.224938 0.102784 0.809635 H\n0.102784 0.809635 0.224938 H\n0.809635 0.224938 0.102784 H\n0.972318 0.344118 0.641425 H\n0.042139 0.972318 0.641425 H\n0.344118 0.042139 0.641425 H\n0.905882 0.277682 0.608575 H\n0.207861 0.905882 0.608575 H\n0.277682 0.207861 0.608575 H\n0.641425 0.042139 0.972318 H\n0.641425 0.344118 0.042139 H\n0.641425 0.972318 0.344118 H\n0.608575 0.207861 0.905882 H\n0.608575 0.277682 0.207861 H\n0.608575 0.905882 0.277682 H\n0.042139 0.641425 0.344118 H\n0.344118 0.641425 0.972318 H\n0.972318 0.641425 0.042139 H\n0.207861 0.608575 0.277682 H\n0.277682 0.608575 0.905882 H\n0.905882 0.608575 0.207861 H\n0.344118 0.972318 0.042139 H\n0.972318 0.042139 0.344118 H\n0.042139 0.344118 0.972318 H\n0.277682 0.905882 0.207861 H\n0.905882 0.207861 0.277682 H\n0.207861 0.277682 0.905882 H\n0.989819 0.808980 0.508549 H\n0.692652 0.989819 0.508549 H\n0.808980 0.692652 0.508549 H\n0.441020 0.260181 0.741451 H\n0.557348 0.441020 0.741451 H\n0.260181 0.557348 0.741451 H\n0.508549 0.692652 0.989819 H\n0.508549 0.808980 0.692652 H\n0.508549 0.989819 0.808980 H\n0.741451 0.557348 0.441020 H\n0.741451 0.260181 0.557348 H\n0.741451 0.441020 0.260181 H\n0.692652 0.508549 0.808980 H\n0.808980 0.508549 0.989819 H\n0.989819 0.508549 0.692652 H\n0.557348 0.741451 0.260181 H\n0.260181 0.741451 0.441020 H\n0.441020 0.741451 0.557348 H\n0.808980 0.989819 0.692652 H\n0.989819 0.692652 0.808980 H\n0.692652 0.808980 0.989819 H\n0.260181 0.441020 0.557348 H\n0.441020 0.557348 0.260181 H\n0.557348 0.260181 0.441020 H\n0.122879 0.122879 0.377121 O\n0.377121 0.122879 0.377121 O\n0.122879 0.377121 0.377121 O\n0.127121 0.127121 0.872879 O\n0.872879 0.127121 0.872879 O\n0.127121 0.872879 0.872879 O\n0.377121 0.377121 0.122879 O\n0.377121 0.122879 0.122879 O\n0.872879 0.872879 0.127121 O\n0.872879 0.127121 0.127121 O\n0.122879 0.377121 0.122879 O\n0.127121 0.872879 0.127121 O\n0.891930 0.358070 0.625000 O\n0.125000 0.891930 0.625000 O\n0.358070 0.125000 0.625000 O\n0.625000 0.125000 0.891930 O\n0.625000 0.358070 0.125000 O\n0.625000 0.891930 0.358070 O\n0.125000 0.625000 0.358070 O\n0.358070 0.625000 0.891930 O\n0.891930 0.625000 0.125000 O\n0.358070 0.891930 0.125000 O\n0.891930 0.125000 0.358070 O\n0.125000 0.358070 0.891930 O\n",
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"elements": [
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],
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"formula_full": "Mg2 B24 H72 O24",
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"spacegroup": 210
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{
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"structure_string": "Sr2 Mg1 B2 O6\n1.0\n2.596938 4.565140 0.000000\n-2.596938 4.565140 0.000000\n0.000000 2.980288 5.435051\nSr Mg B O\n2 1 2 6\ndirect\n0.709319 0.709319 0.814737 Sr\n0.290681 0.290681 0.185263 Sr\n0.500000 0.500000 0.500000 Mg\n0.937648 0.937648 0.264480 B\n0.062352 0.062352 0.735520 B\n0.768698 0.768698 0.338713 O\n0.206589 0.744562 0.768281 O\n0.255438 0.793411 0.231719 O\n0.793411 0.255438 0.231719 O\n0.744562 0.206589 0.768281 O\n0.231302 0.231302 0.661287 O\n",
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"formula_full": "Sr2 Mg1 B2 O6",
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},
{
"id": "mp-1025585",
"created_at": "2022-09-04T14:41:10.753683Z",
"structure_string": "Te4 Mo1 W2 Se2\n1.0\n1.740461 -3.014566 0.000000\n1.740461 3.014566 0.000000\n0.000000 0.000000 32.035095\nTe Mo W Se\n4 1 2 2\ndirect\n0.666667 0.333333 0.711012 Te\n0.666667 0.333333 0.173656 Te\n0.666667 0.333333 0.826344 Te\n0.666667 0.333333 0.288988 Te\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.768669 W\n0.333333 0.666667 0.231331 W\n0.333333 0.666667 0.050709 Se\n0.333333 0.666667 0.949291 Se\n",
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],
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{
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"energy_per_atom": -8.0344084875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.80524135,
"band_gap": 4.8122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.544000Z",
"spacegroup": 2
}
]
}