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{
"id": "mp-1030319",
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{
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"formula_full": "Fe4 Co4 P4 O16 F4",
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{
"id": "mp-1520691",
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"structure_string": "Eu2 Hf1 Zr1 O6\n1.0\n0.000000 -4.161505 -4.161505\n4.161505 -0.000000 -4.161505\n4.161505 -4.161505 -0.000000\nEu Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751900 0.248100 0.248100 O\n0.248100 0.751900 0.751900 O\n0.751900 0.248100 0.751900 O\n0.248100 0.751900 0.248100 O\n0.751900 0.751900 0.248100 O\n0.248100 0.248100 0.751900 O\n",
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"formula_full": "Eu2 Hf1 Zr1 O6",
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{
"id": "mp-1175953",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.911096 0.000000 0.000000\n1.450502 6.272843 0.000000\n1.912762 0.108594 7.640744\nLi Mn Co O\n9 2 5 16\ndirect\n0.074997 0.133731 0.621762 Li\n0.811910 0.621382 0.127137 Li\n0.548611 0.129893 0.619857 Li\n0.940682 0.862471 0.385004 Li\n0.689591 0.384654 0.867676 Li\n0.434954 0.861641 0.385643 Li\n0.314073 0.622808 0.131074 Li\n0.180505 0.384298 0.860771 Li\n0.246853 0.502669 0.502397 Li\n0.004666 0.998587 0.998835 Mn\n0.620882 0.252981 0.254976 Mn\n0.746021 0.499854 0.502276 Co\n0.505670 0.998913 0.000209 Co\n0.370071 0.750584 0.743921 Co\n0.125349 0.252355 0.258067 Co\n0.881458 0.746908 0.745313 Co\n0.275001 0.052394 0.819588 O\n0.016719 0.537696 0.316757 O\n0.795412 0.042205 0.834992 O\n0.135828 0.813830 0.575115 O\n0.898873 0.293084 0.065144 O\n0.641323 0.796156 0.567496 O\n0.534842 0.543603 0.305584 O\n0.417938 0.289948 0.083892 O\n0.830382 0.204367 0.420156 O\n0.602214 0.713584 0.927870 O\n0.359592 0.183308 0.422854 O\n0.737272 0.949776 0.181192 O\n0.479577 0.456095 0.683940 O\n0.209580 0.961299 0.167917 O\n0.112299 0.701828 0.937104 O\n0.956859 0.457097 0.685480 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1207903",
"created_at": "2022-09-04T14:44:57.800583Z",
"structure_string": "V6 Pb10 O24 F2\n1.0\n5.149963 -8.919997 0.000000\n5.149963 8.919997 0.000000\n0.000000 0.000000 7.546540\nV Pb O F\n6 10 24 2\ndirect\n0.399152 0.028251 0.750000 V\n0.600848 0.971749 0.250000 V\n0.971749 0.370900 0.750000 V\n0.028251 0.629100 0.250000 V\n0.629100 0.600848 0.750000 V\n0.370900 0.399152 0.250000 V\n0.333333 0.666667 0.507168 Pb\n0.666667 0.333333 0.492832 Pb\n0.666667 0.333333 0.007168 Pb\n0.333333 0.666667 0.992832 Pb\n0.246582 0.242610 0.750000 Pb\n0.753418 0.757390 0.250000 Pb\n0.757390 0.003973 0.750000 Pb\n0.242610 0.996027 0.250000 Pb\n0.996027 0.753418 0.750000 Pb\n0.003973 0.246582 0.250000 Pb\n0.166889 0.490693 0.750000 O\n0.833111 0.509307 0.250000 O\n0.509307 0.676196 0.750000 O\n0.490693 0.323804 0.250000 O\n0.323804 0.833111 0.750000 O\n0.676196 0.166889 0.250000 O\n0.596439 0.123037 0.750000 O\n0.403561 0.876963 0.250000 O\n0.876963 0.473402 0.750000 O\n0.123037 0.526598 0.250000 O\n0.526598 0.403561 0.750000 O\n0.473402 0.596439 0.250000 O\n0.341045 0.088772 0.567528 O\n0.658955 0.911228 0.432472 O\n0.911228 0.252273 0.567528 O\n0.658955 0.911228 0.067528 O\n0.088772 0.747727 0.432472 O\n0.341045 0.088772 0.932472 O\n0.747727 0.658955 0.567528 O\n0.088772 0.747727 0.067528 O\n0.252273 0.341045 0.432472 O\n0.911228 0.252273 0.932472 O\n0.252273 0.341045 0.067528 O\n0.747727 0.658955 0.932472 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
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{
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{
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{
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"structure_string": "Na1 Al3 Cr2 O14\n1.0\n6.167215 -3.535681 0.000000\n6.167215 3.535681 0.000000\n4.140200 0.000000 5.778783\nNa Al Cr O\n1 3 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.687657 0.687657 0.687657 Cr\n0.312343 0.312343 0.312343 Cr\n0.596064 0.596064 0.596064 O\n0.403936 0.403936 0.403936 O\n0.852162 0.466106 0.852162 O\n0.852162 0.852162 0.466106 O\n0.466106 0.852162 0.852162 O\n0.147838 0.533894 0.147838 O\n0.147838 0.147838 0.533894 O\n0.533894 0.147838 0.147838 O\n0.742455 0.084504 0.742455 O\n0.742455 0.742455 0.084504 O\n0.084504 0.742455 0.742455 O\n0.257545 0.915496 0.257545 O\n0.257545 0.257545 0.915496 O\n0.915496 0.257545 0.257545 O\n",
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"elements": [
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],
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"formula_full": "Na1 Al3 Cr2 O14",
"formula_reduced": "NaAl3Cr2O14",
"formula_anonymous": "AB2C3D14",
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"energy_per_atom": -6.911452075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:49.190000Z",
"spacegroup": 166
},
{
"id": "mp-1027311",
"created_at": "2022-09-04T14:44:57.882027Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.699505 -2.943629 0.000000\n1.699505 2.943629 0.000000\n0.000000 0.000000 38.746351\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330061 Te\n0.000000 0.000000 0.706139 Te\n0.000000 0.000000 0.233447 Te\n0.000000 0.000000 0.608947 Te\n0.000000 0.000000 0.093980 Mo\n0.333333 0.666667 0.281808 Mo\n0.000000 0.000000 0.469636 W\n0.333333 0.666667 0.657540 W\n0.333333 0.666667 0.426943 Se\n0.333333 0.666667 0.512370 Se\n0.333333 0.666667 0.055148 S\n0.333333 0.666667 0.132729 S\n",
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.534120981065783,
"density_atomic": 0.03095386773387013,
"volume": 387.6736859888253,
"volume_molar": 19.455212549772885,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
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},
{
"id": "mp-1219556",
"created_at": "2022-09-04T14:44:50.938869Z",
"structure_string": "Sb8 Te16 Pd12\n1.0\n6.666125 0.000000 0.000000\n0.021308 6.671508 0.000000\n0.160228 0.064752 19.974898\nSb Te Pd\n8 16 12\ndirect\n0.369212 0.874090 0.709876 Sb\n0.368904 0.873500 0.376922 Sb\n0.367853 0.872048 0.042820 Sb\n0.129687 0.369890 0.957508 Sb\n0.130643 0.368769 0.624544 Sb\n0.132745 0.370677 0.291464 Sb\n0.873976 0.129889 0.789682 Sb\n0.873557 0.131836 0.456356 Sb\n0.872423 0.131890 0.122653 Te\n0.631102 0.631729 0.876528 Te\n0.630799 0.631233 0.543735 Te\n0.629724 0.631743 0.210779 Te\n0.622729 0.123650 0.957713 Te\n0.624756 0.124030 0.624916 Te\n0.623655 0.122956 0.291872 Te\n0.874498 0.623839 0.708124 Te\n0.875751 0.623213 0.374769 Te\n0.873152 0.622778 0.041249 Te\n0.123536 0.874258 0.874754 Te\n0.122253 0.875845 0.541198 Te\n0.125247 0.871004 0.208382 Te\n0.374065 0.373367 0.791595 Te\n0.373043 0.372501 0.457905 Te\n0.374555 0.372181 0.123941 Te\n0.002431 0.495840 0.833434 Pd\n0.001614 0.496457 0.500611 Pd\n0.004575 0.499887 0.167694 Pd\n0.500389 0.001510 0.831738 Pd\n0.500666 0.002255 0.499055 Pd\n0.497202 0.000095 0.165573 Pd\n0.495963 0.500861 0.667401 Pd\n0.496977 0.500771 0.334345 Pd\n0.495306 0.501242 0.000014 Pd\n0.002314 0.000764 0.999696 Pd\n0.002378 0.001700 0.667530 Pd\n0.002322 0.001703 0.333627 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Te",
"Pd"
],
"chemical_system": "Pd-Sb-Te",
"density": 8.024160829685211,
"density_atomic": 0.040524761375116757,
"volume": 888.3457614164984,
"volume_molar": 14.860397829998696,
"formula_full": "Sb8 Te16 Pd12",
"formula_reduced": "Sb2Te4Pd3",
"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:36:44.712000Z",
"spacegroup": 1
}
]
}