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{
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{
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{
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"structure_string": "Nd2 Co5 Cu5\n1.0\n4.065605 0.000000 0.000000\n0.000000 5.081218 0.000000\n0.000000 0.000000 8.665932\nNd Co Cu\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.345507 Co\n0.000000 0.000000 0.835657 Co\n0.000000 0.000000 0.164343 Co\n0.000000 0.500000 0.654493 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Cu\n0.500000 0.750159 0.251413 Cu\n0.500000 0.249841 0.748587 Cu\n0.500000 0.249841 0.251413 Cu\n0.500000 0.750159 0.748587 Cu\n",
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{
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{
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{
"id": "mp-570652",
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"structure_string": "Hg24 Bi4 As16 Cl28\n1.0\n12.501167 0.000000 0.000000\n0.000000 12.501167 0.000000\n0.000000 0.000000 12.501167\nHg Bi As Cl\n24 4 16 28\ndirect\n0.804470 0.046828 0.813897 Hg\n0.953172 0.313897 0.695530 Hg\n0.195530 0.546828 0.686103 Hg\n0.304470 0.046828 0.686103 Hg\n0.953172 0.186103 0.195530 Hg\n0.453172 0.186103 0.304470 Hg\n0.304470 0.453172 0.186103 Hg\n0.186103 0.195530 0.953172 Hg\n0.186103 0.304470 0.453172 Hg\n0.313897 0.804470 0.453172 Hg\n0.046828 0.686103 0.304470 Hg\n0.686103 0.304470 0.046828 Hg\n0.453172 0.313897 0.804470 Hg\n0.686103 0.195530 0.546828 Hg\n0.313897 0.695530 0.953172 Hg\n0.695530 0.546828 0.813897 Hg\n0.813897 0.804470 0.046828 Hg\n0.546828 0.813897 0.695530 Hg\n0.195530 0.953172 0.186103 Hg\n0.804470 0.453172 0.313897 Hg\n0.046828 0.813897 0.804470 Hg\n0.546828 0.686103 0.195530 Hg\n0.813897 0.695530 0.546828 Hg\n0.695530 0.953172 0.313897 Hg\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.232957 0.767043 0.267043 As\n0.151645 0.348355 0.651645 As\n0.651645 0.348355 0.848355 As\n0.732957 0.732957 0.732957 As\n0.848355 0.651645 0.348355 As\n0.348355 0.848355 0.651645 As\n0.848355 0.848355 0.848355 As\n0.732957 0.767043 0.232957 As\n0.267043 0.267043 0.267043 As\n0.267043 0.232957 0.767043 As\n0.348355 0.651645 0.151645 As\n0.232957 0.732957 0.767043 As\n0.767043 0.232957 0.732957 As\n0.651645 0.151645 0.348355 As\n0.767043 0.267043 0.232957 As\n0.151645 0.151645 0.151645 As\n0.956200 0.950582 0.291683 Cl\n0.791683 0.956200 0.549418 Cl\n0.549418 0.708317 0.456200 Cl\n0.450582 0.208317 0.043800 Cl\n0.549418 0.791683 0.956200 Cl\n0.956200 0.549418 0.791683 Cl\n0.043800 0.049418 0.708317 Cl\n0.708317 0.456200 0.549418 Cl\n0.043800 0.450582 0.208317 Cl\n0.291683 0.956200 0.950582 Cl\n0.543800 0.049418 0.791683 Cl\n0.049418 0.708317 0.043800 Cl\n0.500000 0.000000 0.500000 Cl\n0.456200 0.549418 0.708317 Cl\n0.000000 0.500000 0.500000 Cl\n0.049418 0.791683 0.543800 Cl\n0.208317 0.043800 0.450582 Cl\n0.543800 0.450582 0.291683 Cl\n0.950582 0.291683 0.956200 Cl\n0.456200 0.950582 0.208317 Cl\n0.791683 0.543800 0.049418 Cl\n0.450582 0.291683 0.543800 Cl\n0.950582 0.208317 0.456200 Cl\n0.500000 0.500000 0.000000 Cl\n0.291683 0.543800 0.450582 Cl\n0.000000 0.000000 0.000000 Cl\n0.208317 0.456200 0.950582 Cl\n0.708317 0.043800 0.049418 Cl\n",
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{
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{
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{
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"structure_string": "Li4 Cu1 P2 O8\n1.0\n4.679168 0.000000 0.000000\n-1.307603 5.293884 0.000000\n-0.379037 -0.808816 6.075216\nLi Cu P O\n4 1 2 8\ndirect\n0.153327 0.285008 0.576826 Li\n0.291094 0.577459 0.170271 Li\n0.708906 0.422541 0.829729 Li\n0.846673 0.714992 0.423174 Li\n0.000000 0.000000 0.000000 Cu\n0.385138 0.787573 0.718772 P\n0.614862 0.212427 0.281228 P\n0.239163 0.573819 0.854080 O\n0.268362 0.699693 0.475556 O\n0.271440 0.181440 0.262354 O\n0.316003 0.047929 0.802188 O\n0.683997 0.952071 0.197812 O\n0.728560 0.818560 0.737646 O\n0.731638 0.300307 0.524444 O\n0.760837 0.426181 0.145920 O\n",
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{
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"updated_at": "2021-11-28T01:36:12.390000Z",
"spacegroup": 12
},
{
"id": "mp-551135",
"created_at": "2022-09-04T14:43:08.392949Z",
"structure_string": "Ba1 Cu1 B2 O5\n1.0\n4.627339 3.266071 0.000000\n-4.627339 3.266071 0.000000\n0.000000 0.463906 4.086554\nBa Cu B O\n1 1 2 5\ndirect\n0.997497 0.002503 0.000000 Ba\n0.407375 0.592625 0.500000 Cu\n0.870803 0.486116 0.595341 B\n0.513884 0.129197 0.404659 B\n0.761766 0.238234 0.500000 O\n0.332488 0.234978 0.466950 O\n0.765022 0.667512 0.533050 O\n0.083338 0.538963 0.754142 O\n0.461037 0.916662 0.245858 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"B",
"O"
],
"chemical_system": "B-Ba-Cu-O",
"density": 4.066481626766127,
"density_atomic": 0.07286153778123726,
"volume": 123.52196061277216,
"volume_molar": 8.265184819569887,
"formula_full": "Ba1 Cu1 B2 O5",
"formula_reduced": "BaCuB2O5",
"formula_anonymous": "ABC2D5",
"energy": -67.43107236,
"energy_per_atom": -7.492341373333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -63.99607236,
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"updated_at": "2021-11-28T01:36:02.468000Z",
"spacegroup": 5
},
{
"id": "mp-1111240",
"created_at": "2022-09-04T14:43:08.394195Z",
"structure_string": "K2 Na1 As1 Br6\n1.0\n0.000000 5.550376 5.550376\n5.550376 0.000000 5.550376\n5.550376 5.550376 0.000000\nK Na As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.760485 0.239515 0.239515 Br\n0.239515 0.239515 0.760485 Br\n0.239515 0.760485 0.760485 Br\n0.239515 0.760485 0.239515 Br\n0.760485 0.239515 0.760485 Br\n0.760485 0.760485 0.239515 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"As",
"Br"
],
"chemical_system": "As-Br-K-Na",
"density": 3.183066884826823,
"density_atomic": 0.029241711669074237,
"volume": 341.9772451479271,
"volume_molar": 20.59435106997844,
"formula_full": "K2 Na1 As1 Br6",
"formula_reduced": "K2NaAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.82188133,
"energy_per_atom": -3.2821881329999996,
"energy_above_hull": null,
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"total_magnetization": 0.0012823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.361000Z",
"spacegroup": 225
}
]
}