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{
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{
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{
"id": "mp-1209063",
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{
"id": "mp-1194562",
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"structure_string": "K8 P8 O10\n1.0\n14.078364 0.000000 0.000000\n0.000000 6.892676 0.000000\n0.000000 3.362027 6.124540\nK P O\n8 8 10\ndirect\n0.522117 0.947212 0.968431 K\n0.022117 0.052788 0.031569 K\n0.786503 0.570315 0.957428 K\n0.286503 0.429685 0.042572 K\n0.917993 0.117654 0.482085 K\n0.417993 0.882346 0.517915 K\n0.683883 0.444400 0.547899 K\n0.183883 0.555600 0.452101 K\n0.771295 0.006706 0.041818 P\n0.271295 0.993294 0.958182 P\n0.537353 0.415342 0.141753 P\n0.037353 0.584658 0.858247 P\n0.632330 0.150785 0.250463 P\n0.132330 0.849215 0.749537 P\n0.962847 0.582856 0.613275 P\n0.462847 0.417144 0.386725 P\n0.847611 0.066833 0.159716 O\n0.347611 0.933167 0.840284 O\n0.796692 0.059106 0.808105 O\n0.296692 0.940894 0.191895 O\n0.727915 0.775094 0.173937 O\n0.227915 0.224906 0.826063 O\n0.681363 0.183890 0.005692 O\n0.181363 0.816110 0.994308 O\n0.535038 0.581887 0.895405 O\n0.035038 0.418113 0.104595 O\n",
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{
"id": "mp-13967",
"created_at": "2022-09-04T14:42:52.185366Z",
"structure_string": "Nb5 Cu4 Si4\n1.0\n-5.122631 5.122631 1.806368\n5.122631 -5.122631 1.806368\n5.122631 5.122631 -1.806368\nNb Cu Si\n5 4 4\ndirect\n0.500000 0.500000 0.000000 Nb\n0.129170 0.804151 0.933321 Nb\n0.195849 0.129170 0.325019 Nb\n0.804151 0.870830 0.674981 Nb\n0.870830 0.195849 0.066679 Nb\n0.396317 0.917929 0.314246 Cu\n0.603683 0.082071 0.685754 Cu\n0.917929 0.603683 0.521612 Cu\n0.082071 0.396317 0.478388 Cu\n0.247374 0.559149 0.806523 Si\n0.440851 0.247374 0.688225 Si\n0.559149 0.752626 0.311775 Si\n0.752626 0.440851 0.193477 Si\n",
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"density": 7.27826745542599,
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"formula_full": "Nb5 Cu4 Si4",
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{
"id": "mp-10863",
"created_at": "2022-09-04T14:39:11.159984Z",
"structure_string": "Li4 Yb5 Ge4\n1.0\n-6.148721 6.148721 1.964303\n6.148721 -6.148721 1.964303\n6.148721 6.148721 -1.964303\nLi Yb Ge\n4 5 4\ndirect\n0.600921 0.081477 0.682397 Li\n0.918523 0.600921 0.519444 Li\n0.081477 0.399079 0.480556 Li\n0.399079 0.918523 0.317603 Li\n0.129865 0.786809 0.916674 Yb\n0.213191 0.129865 0.343056 Yb\n0.870135 0.213191 0.083326 Yb\n0.500000 0.500000 0.000000 Yb\n0.786809 0.870135 0.656944 Yb\n0.439942 0.249551 0.689493 Ge\n0.560058 0.750449 0.310507 Ge\n0.249551 0.560058 0.809609 Ge\n0.750449 0.439942 0.190391 Ge\n",
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"formula_full": "Li4 Yb5 Ge4",
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{
"id": "mp-569894",
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"structure_string": "La4 B4 Cl5\n1.0\n2.143606 8.399342 0.000000\n-2.143606 8.399342 0.000000\n0.000000 4.775389 8.068874\nLa B Cl\n4 4 5\ndirect\n0.160062 0.160062 0.763273 La\n0.560448 0.560448 0.202351 La\n0.439552 0.439552 0.797649 La\n0.839938 0.839938 0.236727 La\n0.023977 0.023977 0.076821 B\n0.685367 0.314633 0.000000 B\n0.976023 0.976023 0.923179 B\n0.314633 0.685367 0.000000 B\n0.247411 0.247411 0.151674 Cl\n0.000000 0.000000 0.500000 Cl\n0.351193 0.351193 0.443340 Cl\n0.648807 0.648807 0.556660 Cl\n0.752589 0.752589 0.848326 Cl\n",
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{
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{
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{
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{
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"structure_string": "Ti5 Fe4 Sb4\n1.0\n14.365472 -2.236568 0.000000\n14.365472 2.236568 0.000000\n14.017259 0.000000 3.858167\nTi Fe Sb\n5 4 4\ndirect\n0.313893 0.313893 0.313893 Ti\n0.560204 0.560204 0.560204 Ti\n0.063119 0.063119 0.063119 Ti\n0.812078 0.812078 0.812078 Ti\n0.686241 0.686241 0.686241 Ti\n0.001689 0.001689 0.001689 Fe\n0.747161 0.747161 0.747161 Fe\n0.498595 0.498595 0.498595 Fe\n0.250680 0.250680 0.250680 Fe\n0.621548 0.621548 0.621548 Sb\n0.875169 0.875169 0.875169 Sb\n0.380225 0.380225 0.380225 Sb\n0.126899 0.126899 0.126899 Sb\n",
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{
"id": "mp-1104591",
"created_at": "2022-09-04T14:45:26.071100Z",
"structure_string": "Hg5 Cl4 O4\n1.0\n-6.191338 0.000000 0.000000\n2.423604 6.477371 0.000000\n-0.015316 -0.073813 -7.914289\nHg Cl O\n5 4 4\ndirect\n0.243547 0.808638 0.328787 Hg\n0.756453 0.191362 0.671213 Hg\n0.217610 0.305333 0.337986 Hg\n0.782390 0.694667 0.662014 Hg\n0.000000 0.000000 0.000000 Hg\n0.262393 0.062853 0.642976 Cl\n0.737607 0.937147 0.357024 Cl\n0.780049 0.464966 0.993738 Cl\n0.219951 0.535034 0.006262 Cl\n0.258281 0.069548 0.181445 O\n0.741719 0.930452 0.818555 O\n0.802287 0.449657 0.522241 O\n0.197713 0.550343 0.477759 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 6.324028847579251,
"density_atomic": 0.04095888833036701,
"volume": 317.3914266213561,
"volume_molar": 14.702891131777061,
"formula_full": "Hg5 Cl4 O4",
"formula_reduced": "Hg5(ClO)4",
"formula_anonymous": "A4B4C5",
"energy": -36.77176353,
"energy_per_atom": -2.8285971946153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.56776353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9916733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.862000Z",
"spacegroup": 2
}
]
}