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{
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{
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{
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{
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"structure_string": "Dy6 Ga15 Ni15\n1.0\n4.065937 0.000000 0.000000\n0.000000 8.857407 0.000000\n0.000000 0.053886 15.429014\nDy Ga Ni\n6 15 15\ndirect\n0.000000 0.999304 0.336836 Dy\n0.000000 0.504293 0.835639 Dy\n0.000000 0.505680 0.168484 Dy\n0.000000 0.003195 0.663855 Dy\n0.500000 0.992198 0.000563 Dy\n0.500000 0.497480 0.496388 Dy\n0.500000 0.009833 0.501264 Ga\n0.500000 0.508097 0.000661 Ga\n0.500000 0.746851 0.255855 Ga\n0.500000 0.252086 0.751764 Ga\n0.500000 0.248949 0.247987 Ga\n0.500000 0.751603 0.747885 Ga\n0.000000 0.145279 0.853853 Ga\n0.000000 0.145421 0.147090 Ga\n0.000000 0.647455 0.646807 Ga\n0.000000 0.781505 0.494277 Ga\n0.000000 0.295150 0.000623 Ga\n0.000000 0.849512 0.140166 Ga\n0.000000 0.351730 0.637801 Ga\n0.000000 0.362097 0.362271 Ga\n0.000000 0.851181 0.861799 Ga\n0.500000 0.995006 0.185055 Ni\n0.500000 0.498746 0.683583 Ni\n0.500000 0.224989 0.404705 Ni\n0.500000 0.725603 0.906438 Ni\n0.500000 0.779071 0.410303 Ni\n0.500000 0.277255 0.909592 Ni\n0.500000 0.495079 0.315537 Ni\n0.500000 0.998331 0.814923 Ni\n0.500000 0.725098 0.094494 Ni\n0.500000 0.227578 0.593538 Ni\n0.500000 0.277286 0.090984 Ni\n0.500000 0.778033 0.589627 Ni\n0.000000 0.199692 0.499316 Ni\n0.000000 0.700360 0.000378 Ni\n0.000000 0.649175 0.349657 Ni\n",
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{
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"structure_string": "Zr3 Nb3 Si6 Ru6\n1.0\n3.754574 0.000000 0.000000\n0.000000 6.613867 0.000000\n0.000000 0.075379 11.301080\nZr Nb Si Ru\n3 3 6 6\ndirect\n0.500000 0.289691 0.291268 Zr\n0.500000 0.290868 0.709167 Zr\n0.500000 0.789915 0.208600 Zr\n0.500000 0.420926 0.999466 Nb\n0.500000 0.917359 0.500928 Nb\n0.500000 0.790845 0.791586 Nb\n0.000000 0.992609 0.666474 Si\n0.000000 0.498417 0.162586 Si\n0.000000 0.503419 0.835669 Si\n0.000000 0.997565 0.337355 Si\n0.500000 0.004162 0.996742 Si\n0.500000 0.506542 0.500090 Si\n0.000000 0.754485 0.998187 Ru\n0.000000 0.254091 0.501308 Ru\n0.000000 0.623010 0.623055 Ru\n0.000000 0.122536 0.121784 Ru\n0.000000 0.121552 0.877231 Ru\n0.000000 0.622206 0.378505 Ru\n",
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"structure_string": "Y16 Se16 F15\n1.0\n4.135858 0.000000 0.000000\n0.000000 10.022848 0.000000\n0.000000 3.419706 25.454161\nY Se F\n16 16 15\ndirect\n0.500000 0.400100 0.558900 Y\n0.000000 0.599768 0.441325 Y\n0.500000 0.316532 0.807612 Y\n0.000000 0.683957 0.192076 Y\n0.500000 0.062649 0.062169 Y\n0.000000 0.943058 0.939473 Y\n0.500000 0.984335 0.316273 Y\n0.000000 0.015208 0.684020 Y\n0.500000 0.898497 0.566022 Y\n0.000000 0.101425 0.434203 Y\n0.500000 0.819450 0.819243 Y\n0.000000 0.180852 0.181614 Y\n0.500000 0.567793 0.062485 Y\n0.000000 0.430851 0.937823 Y\n0.500000 0.482428 0.308930 Y\n0.000000 0.518192 0.691117 Y\n0.500000 0.540158 0.866585 Se\n0.000000 0.458804 0.133985 Se\n0.500000 0.626112 0.615808 Se\n0.000000 0.373867 0.384075 Se\n0.500000 0.332436 0.009832 Se\n0.000000 0.671109 0.990919 Se\n0.500000 0.796916 0.117577 Se\n0.000000 0.203506 0.881851 Se\n0.500000 0.161895 0.508708 Se\n0.000000 0.838072 0.491209 Se\n0.500000 0.709343 0.365620 Se\n0.000000 0.290721 0.634283 Se\n0.500000 0.246016 0.256517 Se\n0.000000 0.753872 0.743344 Se\n0.500000 0.078644 0.758234 Se\n0.000000 0.921752 0.241699 Se\n0.500000 0.150450 0.145462 F\n0.000000 0.849641 0.854076 F\n0.500000 0.981937 0.648014 F\n0.000000 0.018110 0.351892 F\n0.500000 0.458238 0.726651 F\n0.000000 0.541819 0.273290 F\n0.500000 0.900182 0.900257 F\n0.000000 0.097792 0.098669 F\n0.500000 0.623839 0.227423 F\n0.000000 0.376377 0.772481 F\n0.500000 0.551623 0.479685 F\n0.000000 0.448417 0.520204 F\n0.500000 0.069155 0.397804 F\n0.000000 0.930858 0.602085 F\n0.500000 0.989248 0.983473 F\n",
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{
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{
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{
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"elements": [
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],
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"density": 9.961913143465894,
"density_atomic": 0.11813800727859168,
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"formula_full": "Co3 Re1 B4",
"formula_reduced": "Co3ReB4",
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"energy_uncorrected": -62.91206837,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.971000Z",
"spacegroup": 6
},
{
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"elements": [
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"chemical_system": "Cl-Cu-O-Pb-Sr",
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"density_atomic": 0.05968446895260962,
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"volume_molar": 10.089962875906078,
"formula_full": "Sr3 Cu3 Pb3 Cl1 O8",
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"updated_at": "2021-11-28T01:34:35.129000Z",
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},
{
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"created_at": "2022-09-04T14:39:38.501211Z",
"structure_string": "Li2 V2 Si1 Ge1 O10\n1.0\n6.382862 0.000000 0.000000\n0.000000 4.653620 0.000000\n0.000000 0.275576 6.476360\nLi V Si Ge O\n2 2 1 1 10\ndirect\n0.257925 0.000302 0.508098 Li\n0.742075 0.000302 0.508098 Li\n0.000000 0.389319 0.755798 V\n0.500000 0.611192 0.236858 V\n0.500000 0.498480 0.740464 Si\n0.000000 0.500795 0.253750 Ge\n0.500000 0.668341 0.958718 O\n0.000000 0.739836 0.730587 O\n0.710498 0.294099 0.729861 O\n0.289502 0.294099 0.729861 O\n0.500000 0.736198 0.546569 O\n0.000000 0.248263 0.465084 O\n0.220820 0.730225 0.265500 O\n0.779180 0.730225 0.265500 O\n0.500000 0.261337 0.275116 O\n0.000000 0.296985 0.030135 O\n",
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"elements": [
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],
"chemical_system": "Ge-Li-O-Si-V",
"density": 3.249816537328754,
"density_atomic": 0.08317305021049341,
"volume": 192.37000397974322,
"volume_molar": 7.2404952622985865,
"formula_full": "Li2 V2 Si1 Ge1 O10",
"formula_reduced": "Li2V2SiGeO10",
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"energy": -121.08246821,
"energy_per_atom": -7.567654263125,
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"total_magnetization": 0.0017582,
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"updated_at": "2021-11-28T01:34:30.633000Z",
"spacegroup": 6
}
]
}