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{
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{
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{
"id": "mp-979981",
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"structure_string": "Ac1 Yb1 Ga2\n1.0\n0.000000 3.809474 3.809474\n3.809474 0.000000 3.809474\n3.809474 3.809474 0.000000\nAc Yb Ga\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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{
"id": "mp-1018131",
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"structure_string": "Lu1 Ag2\n1.0\n-1.850888 1.850888 4.555008\n1.850888 -1.850888 4.555008\n1.850888 1.850888 -4.555008\nLu Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666971 0.666971 0.000000 Ag\n0.333029 0.333029 0.000000 Ag\n",
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{
"id": "mp-1222493",
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"structure_string": "Li5 Y2 Sb4\n1.0\n2.243223 8.110479 0.000000\n-2.243223 8.110479 0.000000\n0.000000 3.732480 6.903870\nLi Y Sb\n5 2 4\ndirect\n0.759207 0.759207 0.223441 Li\n0.257232 0.257232 0.762622 Li\n0.826754 0.826754 0.508011 Li\n0.672530 0.672530 0.992758 Li\n0.175397 0.175397 0.491601 Li\n0.496920 0.496920 0.502355 Y\n0.998906 0.998906 0.000828 Y\n0.622896 0.622896 0.710370 Sb\n0.121125 0.121125 0.213585 Sb\n0.373379 0.373379 0.284257 Sb\n0.872563 0.872563 0.800322 Sb\n",
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{
"id": "mp-1179674",
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"structure_string": "Re4 O18\n1.0\n5.122169 0.000000 0.000000\n0.000000 8.952580 0.000000\n-1.991117 0.000000 8.403573\nRe O\n4 18\ndirect\n0.862137 0.250000 0.898315 Re\n0.137863 0.750000 0.101685 Re\n0.467326 0.250000 0.449452 Re\n0.532674 0.750000 0.550548 Re\n0.668755 0.250000 0.652400 O\n0.331245 0.750000 0.347600 O\n0.670693 0.250000 0.314171 O\n0.329307 0.750000 0.685829 O\n0.143068 0.250000 0.057775 O\n0.856932 0.750000 0.942225 O\n0.675298 0.405683 0.930752 O\n0.324702 0.905683 0.069248 O\n0.324702 0.594317 0.069248 O\n0.675298 0.094317 0.930752 O\n0.262161 0.407529 0.415966 O\n0.737839 0.907529 0.584034 O\n0.737839 0.592471 0.584034 O\n0.262161 0.092471 0.415966 O\n0.103502 0.367472 0.772455 O\n0.896498 0.867472 0.227545 O\n0.896498 0.632528 0.227545 O\n0.103502 0.132528 0.772455 O\n",
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"formula_full": "Re4 O18",
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},
{
"id": "mp-1185793",
"created_at": "2022-09-04T14:41:58.917322Z",
"structure_string": "Mg3 Tc1\n1.0\n-2.044881 2.044881 4.251571\n2.044881 -2.044881 4.251571\n2.044881 2.044881 -4.251571\nMg Tc\n3 1\ndirect\n0.500001 0.500001 0.000000 Mg\n0.750001 0.250000 0.500000 Mg\n0.250000 0.750001 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "mp-571495",
"created_at": "2022-09-04T14:41:58.691948Z",
"structure_string": "Lu4 B16\n1.0\n7.026870 0.000000 0.000000\n0.000000 7.026870 0.000000\n0.000000 0.000000 3.968213\nLu B\n4 16\ndirect\n0.318253 0.818253 0.000000 Lu\n0.818253 0.681747 0.000000 Lu\n0.681747 0.181747 0.000000 Lu\n0.181747 0.318253 0.000000 Lu\n0.822903 0.961471 0.500000 B\n0.413394 0.086606 0.500000 B\n0.538529 0.677097 0.500000 B\n0.913394 0.413394 0.500000 B\n0.322903 0.538529 0.500000 B\n0.086606 0.586606 0.500000 B\n0.677097 0.461471 0.500000 B\n0.038529 0.822903 0.500000 B\n0.000000 0.000000 0.202389 B\n0.500000 0.500000 0.202389 B\n0.000000 0.000000 0.797611 B\n0.961471 0.177097 0.500000 B\n0.177097 0.038529 0.500000 B\n0.586606 0.913394 0.500000 B\n0.500000 0.500000 0.797611 B\n0.461471 0.322903 0.500000 B\n",
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{
"id": "mp-643067",
"created_at": "2022-09-04T14:41:58.701429Z",
"structure_string": "Mg18 Sn6\n1.0\n10.961800 -0.000457 0.000189\n-5.481287 9.493931 -0.000468\n0.000030 -0.000179 5.269493\nMg Sn\n18 6\ndirect\n0.501557 0.829728 0.251011 Mg\n0.328156 0.498375 0.251068 Mg\n0.170245 0.671823 0.251040 Mg\n0.498444 0.170264 0.748988 Mg\n0.671835 0.501624 0.748966 Mg\n0.829760 0.328190 0.748961 Mg\n0.168244 0.163039 0.251025 Mg\n0.994780 0.831703 0.251005 Mg\n0.836920 0.005178 0.251002 Mg\n0.831743 0.836950 0.748982 Mg\n0.005219 0.168311 0.748982 Mg\n0.163085 0.994822 0.748987 Mg\n0.834924 0.496326 0.250875 Mg\n0.661410 0.165029 0.250862 Mg\n0.503662 0.338563 0.250929 Mg\n0.165061 0.503665 0.749106 Mg\n0.338596 0.834965 0.749111 Mg\n0.496341 0.661424 0.749057 Mg\n0.666737 0.666803 0.252026 Sn\n0.000087 0.333245 0.252168 Sn\n0.333118 0.999889 0.252205 Sn\n0.333254 0.333191 0.748010 Sn\n0.999938 0.666780 0.747879 Sn\n0.666884 0.000112 0.747754 Sn\n",
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{
"id": "mp-1105993",
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"structure_string": "Tb12 Ni4 Sn2\n1.0\n-4.734304 -4.904077 5.012041\n-4.734304 4.904077 -5.012041\n4.734304 -4.904077 -5.012041\nTb Ni Sn\n12 4 2\ndirect\n0.705695 0.265069 0.970764 Tb\n0.294305 0.734931 0.029236 Tb\n0.705695 0.734931 0.440626 Tb\n0.294305 0.265069 0.559374 Tb\n0.810500 0.135424 0.324924 Tb\n0.810500 0.485576 0.675076 Tb\n0.189500 0.864576 0.675076 Tb\n0.189500 0.514424 0.324924 Tb\n0.604876 0.786001 0.818875 Tb\n0.967127 0.786001 0.181125 Tb\n0.032873 0.213999 0.818875 Tb\n0.395124 0.213999 0.181125 Tb\n0.851525 0.500000 0.351525 Ni\n0.148475 0.500000 0.648475 Ni\n0.000000 0.121718 0.121718 Ni\n0.000000 0.878282 0.878282 Ni\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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{
"id": "mp-1266421",
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"structure_string": "Si12 Bi18 O52\n1.0\n4.877413 8.457037 -0.003102\n-4.874585 8.455355 -0.001856\n-0.001905 -0.004209 14.137564\nSi Bi O\n12 18 52\ndirect\n0.021502 0.604213 0.374530 Si\n0.024017 0.601814 0.873343 Si\n0.625877 0.977281 0.625692 Si\n0.625822 0.975553 0.126606 Si\n0.398321 0.625704 0.127053 Si\n0.395890 0.626053 0.625150 Si\n0.604263 0.374266 0.374681 Si\n0.601956 0.374280 0.873369 Si\n0.374245 0.024131 0.873235 Si\n0.373775 0.022391 0.374304 Si\n0.976233 0.397958 0.127024 Si\n0.978218 0.395642 0.625172 Si\n0.243714 0.990190 0.626927 Bi\n0.240232 0.984907 0.126287 Bi\n0.225284 0.758712 0.873451 Bi\n0.236066 0.753082 0.373818 Bi\n0.012475 0.234630 0.373799 Bi\n0.015756 0.225372 0.873554 Bi\n0.666669 0.666790 0.759398 Bi\n0.333611 0.333510 0.979281 Bi\n0.333915 0.332736 0.529224 Bi\n0.666447 0.667398 0.019836 Bi\n0.666768 0.666877 0.471128 Bi\n0.334241 0.332322 0.239139 Bi\n0.983737 0.774606 0.126346 Bi\n0.988616 0.766112 0.626524 Bi\n0.765097 0.244118 0.626770 Bi\n0.773666 0.241037 0.126334 Bi\n0.759342 0.015430 0.873418 Bi\n0.752946 0.011118 0.373653 Bi\n0.073214 0.683214 0.786613 O\n0.086670 0.666260 0.284983 O\n0.094743 0.654620 0.465470 O\n0.089189 0.662347 0.964411 O\n0.317208 0.756363 0.214127 O\n0.332116 0.754385 0.714431 O\n0.344102 0.749693 0.533636 O\n0.335892 0.752413 0.036317 O\n0.519310 0.890014 0.633413 O\n0.498113 0.833541 0.873232 O\n0.475106 0.829925 0.377188 O\n0.527927 0.878962 0.119261 O\n0.109188 0.409525 0.367259 O\n0.121409 0.407130 0.880475 O\n0.308321 0.521874 0.622919 O\n0.166497 0.331777 0.127042 O\n0.332343 0.501528 0.127060 O\n0.748983 0.904287 0.534362 O\n0.755998 0.926781 0.213519 O\n0.753501 0.913118 0.715292 O\n0.170195 0.307614 0.623168 O\n0.751310 0.909957 0.035480 O\n0.410105 0.482569 0.367423 O\n0.407430 0.471406 0.880435 O\n0.001165 0.000828 0.878804 O\n0.999632 0.000158 0.627058 O\n0.006838 0.004308 0.373767 O\n0.999733 0.999884 0.121233 O\n0.592788 0.528824 0.118987 O\n0.590034 0.520403 0.633079 O\n0.248212 0.089347 0.964272 O\n0.829558 0.691722 0.376713 O\n0.246612 0.088890 0.284472 O\n0.243394 0.073733 0.786382 O\n0.249477 0.097099 0.465206 O\n0.668179 0.498344 0.873241 O\n0.833593 0.667861 0.873223 O\n0.693598 0.476891 0.377015 O\n0.878654 0.592251 0.119102 O\n0.889653 0.589531 0.633046 O\n0.471501 0.121198 0.880532 O\n0.522340 0.169542 0.623278 O\n0.501791 0.166264 0.126497 O\n0.481934 0.107926 0.367423 O\n0.662615 0.248599 0.964596 O\n0.653672 0.250818 0.465772 O\n0.664858 0.247328 0.284861 O\n0.683070 0.243483 0.786544 O\n0.912338 0.335114 0.036327 O\n0.906425 0.343900 0.533559 O\n0.913792 0.331691 0.714397 O\n0.926877 0.316618 0.214059 O\n",
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],
"chemical_system": "Bi-O-Si",
"density": 7.0227854070585405,
"density_atomic": 0.07033486887877985,
"volume": 1165.8513239190745,
"volume_molar": 8.562098509601245,
"formula_full": "Si12 Bi18 O52",
"formula_reduced": "Si6Bi9O26",
"formula_anonymous": "A6B9C26",
"energy": -584.1770436400001,
"energy_per_atom": -7.124110288292684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.45304364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9909907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.541000Z",
"spacegroup": 1
},
{
"id": "mp-1516413",
"created_at": "2022-09-04T14:41:59.479141Z",
"structure_string": "Na1 Sr1 Nd1 Fe1 O6\n1.0\n0.000000 -4.142893 -4.142893\n4.142893 -0.000000 -4.142893\n4.142893 -4.142893 -0.000000\nNa Sr Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n-0.000000 -0.000000 -0.000000 Fe\n0.775427 0.224573 0.224573 O\n0.224573 0.775427 0.775427 O\n0.775427 0.224573 0.775427 O\n0.224573 0.775427 0.224573 O\n0.775427 0.775427 0.224573 O\n0.224573 0.224573 0.775427 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Na-Nd-O-Sr",
"density": 4.748701048172266,
"density_atomic": 0.07031676042104082,
"volume": 142.21360512233878,
"volume_molar": 8.564303480337811,
"formula_full": "Na1 Sr1 Nd1 Fe1 O6",
"formula_reduced": "NaSrNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.55819069,
"energy_per_atom": -6.755819069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.18019069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.901000Z",
"spacegroup": 216
}
]
}