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{
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{
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{
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"structure_string": "W3 Se4 S2\n1.0\n1.637592 -2.836393 0.000000\n1.637592 2.836393 0.000000\n0.000000 0.000000 30.268004\nW Se S\n3 4 2\ndirect\n0.000000 0.000000 0.115643 W\n0.000000 0.000000 0.578338 W\n0.333333 0.666667 0.346969 W\n0.000000 0.000000 0.403131 Se\n0.333333 0.666667 0.522140 Se\n0.333333 0.666667 0.634522 Se\n0.000000 0.000000 0.290807 Se\n0.333333 0.666667 0.064620 S\n0.333333 0.666667 0.166670 S\n",
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{
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"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
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{
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"structure_string": "H18 C6 S2 N8 O6\n1.0\n7.312404 0.406780 -0.048047\n0.140829 7.052013 -2.697185\n0.060969 0.029424 7.930306\nH C S N O\n18 6 2 8 6\ndirect\n0.161281 0.249894 0.595163 H\n0.838719 0.750106 0.404837 H\n0.116721 0.341942 0.415231 H\n0.883279 0.658058 0.584769 H\n0.937090 0.402117 0.122850 H\n0.062910 0.597883 0.877150 H\n0.252964 0.912760 0.071085 H\n0.747036 0.087240 0.928915 H\n0.618109 0.307535 0.346843 H\n0.381891 0.692465 0.653157 H\n0.405012 0.625862 0.416335 H\n0.594988 0.374138 0.583665 H\n0.130656 0.487219 0.141782 H\n0.869344 0.512781 0.858218 H\n0.300311 0.793208 0.270995 H\n0.699689 0.206792 0.729005 H\n0.174164 0.155773 0.126888 H\n0.825836 0.844227 0.873112 H\n0.707801 0.101952 0.448506 C\n0.292199 0.898048 0.551494 C\n0.568246 0.451722 0.050965 C\n0.431754 0.548278 0.949035 C\n0.217365 0.069899 0.339004 C\n0.782635 0.930101 0.660996 C\n0.239221 0.072032 0.750764 S\n0.760779 0.927968 0.249236 S\n0.641369 0.275970 0.461147 N\n0.358631 0.724030 0.538853 N\n0.726714 0.084693 0.616455 N\n0.273286 0.915307 0.383545 N\n0.161688 0.236696 0.461279 N\n0.838312 0.763304 0.538721 N\n0.223722 0.045154 0.164616 N\n0.776278 0.954846 0.835384 N\n0.520040 0.456641 0.205060 O\n0.479960 0.543359 0.794940 O\n0.279852 0.627164 0.031850 O\n0.720148 0.372836 0.968150 O\n0.052350 0.413359 0.188866 O\n0.947650 0.586641 0.811134 O\n",
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{
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"structure_string": "Ca2 Cu4 O6\n1.0\n3.651270 0.000000 0.000000\n0.000000 4.136283 0.000000\n0.000000 0.000000 10.089055\nCa Cu O\n2 4 6\ndirect\n0.387778 0.000000 0.000000 Ca\n0.612222 0.500000 0.500000 Ca\n0.125279 0.000000 0.663703 Cu\n0.125279 0.000000 0.336297 Cu\n0.874721 0.500000 0.836297 Cu\n0.874721 0.500000 0.163703 Cu\n0.632773 0.500000 0.000000 O\n0.367227 0.000000 0.500000 O\n0.911578 0.000000 0.165118 O\n0.088422 0.500000 0.665118 O\n0.088422 0.500000 0.334882 O\n0.911578 0.000000 0.834882 O\n",
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"elements": [
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"Cu",
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],
"chemical_system": "Ca-Cu-O",
"density": 4.689780282794252,
"density_atomic": 0.07875471470101882,
"volume": 152.3718299984491,
"volume_molar": 7.6467050675787585,
"formula_full": "Ca2 Cu4 O6",
"formula_reduced": "CaCu2O3",
"formula_anonymous": "AB2C3",
"energy": -70.77569426,
"energy_per_atom": -5.897974521666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -66.65369426,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000494,
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"updated_at": "2021-11-28T01:34:28.775000Z",
"spacegroup": 59
},
{
"id": "mp-81",
"created_at": "2022-09-04T14:39:13.991322Z",
"structure_string": "Au1\n1.0\n0.000000 2.085644 2.085644\n2.085644 0.000000 2.085644\n2.085644 2.085644 0.000000\nAu\n1\ndirect\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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"density_atomic": 0.05511241768155413,
"volume": 18.144731116281537,
"volume_molar": 10.927012483459935,
"formula_full": "Au1",
"formula_reduced": "Au",
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"energy": -3.27388154,
"energy_per_atom": -3.27388154,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -3.27388154,
"band_gap": 0.0,
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"total_magnetization": 5.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.101000Z",
"spacegroup": 225
}
]
}