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{
"id": "mp-1220419",
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{
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{
"id": "mp-1217474",
"created_at": "2022-09-04T14:43:08.307796Z",
"structure_string": "Tb1 Th1\n1.0\n5.916461 -1.777096 0.000000\n5.916461 1.777096 0.000000\n5.382685 0.000000 3.031384\nTb Th\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Th\n",
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{
"id": "mp-570652",
"created_at": "2022-09-04T14:43:08.347134Z",
"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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],
"chemical_system": "As-Bi-Cl-Hg",
"density": 6.6649545778954735,
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"formula_full": "Hg24 Bi4 As16 Cl28",
"formula_reduced": "Hg6BiAs4Cl7",
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{
"id": "mp-555254",
"created_at": "2022-09-04T14:43:08.363428Z",
"structure_string": "Mo2 C6 S4 Cl14 O2\n1.0\n10.331178 0.000000 0.000000\n0.000000 8.378773 0.000000\n0.000000 2.728892 8.577479\nMo C S Cl O\n2 6 4 14 2\ndirect\n0.769146 0.434190 0.879011 Mo\n0.230854 0.434190 0.379011 Mo\n0.334948 0.921510 0.957570 C\n0.773072 0.853089 0.404741 C\n0.665052 0.921510 0.457570 C\n0.692541 0.059555 0.509475 C\n0.226928 0.853089 0.904741 C\n0.307459 0.059555 0.009475 C\n0.920364 0.940775 0.416619 S\n0.149900 0.121021 0.005508 S\n0.850100 0.121021 0.505508 S\n0.079636 0.940775 0.916619 S\n0.189367 0.717545 0.366038 Cl\n0.821229 0.140807 0.979108 Cl\n0.513429 0.844295 0.457342 Cl\n0.810633 0.717545 0.866038 Cl\n0.952840 0.453429 0.715843 Cl\n0.766850 0.694289 0.327737 Cl\n0.580980 0.170411 0.571648 Cl\n0.680731 0.402637 0.130777 Cl\n0.178771 0.140807 0.479108 Cl\n0.047160 0.453429 0.215843 Cl\n0.419020 0.170411 0.071648 Cl\n0.319269 0.402637 0.630777 Cl\n0.233150 0.694289 0.827737 Cl\n0.486571 0.844295 0.957342 Cl\n0.640092 0.445507 0.760094 O\n0.359908 0.445507 0.260094 O\n",
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"formula_full": "Mo2 C6 S4 Cl14 O2",
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{
"id": "mp-568610",
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"structure_string": "Bi1\n1.0\n-1.993848 1.993848 1.993848\n1.993848 -1.993848 1.993848\n1.993848 1.993848 -1.993848\nBi\n1\ndirect\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-752943",
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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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"structure_string": "Na1 Cu2 H3 S2 O10\n1.0\n3.147738 4.452190 0.000000\n-3.147738 4.452190 0.000000\n0.000000 3.815728 6.651549\nNa Cu H S O\n1 2 3 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.792252 0.792252 0.721616 H\n0.207748 0.207748 0.278384 H\n0.000000 0.000000 0.500000 H\n0.590808 0.590808 0.199427 S\n0.409192 0.409192 0.800573 S\n0.290656 0.290656 0.017672 O\n0.709344 0.709344 0.982328 O\n0.692358 0.692358 0.305881 O\n0.307642 0.307642 0.694119 O\n0.674789 0.281546 0.256140 O\n0.325211 0.718454 0.743860 O\n0.718454 0.325211 0.743860 O\n0.281546 0.674789 0.256140 O\n0.844468 0.844468 0.572900 O\n0.155532 0.155532 0.427100 O\n",
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{
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{
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"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",
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{
"id": "mp-18279",
"created_at": "2022-09-04T14:43:08.737700Z",
"structure_string": "Zr4 Cu2 Ge8\n1.0\n1.918429 -16.779427 0.000000\n1.918429 16.779427 0.000000\n0.000000 0.000000 3.811973\nZr Cu Ge\n4 2 8\ndirect\n0.322390 0.677610 0.250000 Zr\n0.677610 0.322390 0.750000 Zr\n0.047203 0.952797 0.250000 Zr\n0.952797 0.047203 0.750000 Zr\n0.250094 0.749906 0.750000 Cu\n0.749906 0.250094 0.250000 Cu\n0.886801 0.113199 0.250000 Ge\n0.113199 0.886801 0.750000 Ge\n0.202440 0.797560 0.250000 Ge\n0.797560 0.202440 0.750000 Ge\n0.527176 0.472824 0.750000 Ge\n0.472824 0.527176 0.250000 Ge\n0.387148 0.612852 0.750000 Ge\n0.612852 0.387148 0.250000 Ge\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Zr",
"density": 7.260890069867935,
"density_atomic": 0.057046022285024846,
"volume": 245.41588421450973,
"volume_molar": 10.556635710568854,
"formula_full": "Zr4 Cu2 Ge8",
"formula_reduced": "Zr2CuGe4",
"formula_anonymous": "AB2C4",
"energy": -86.14467075,
"energy_per_atom": -6.153190767857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.14467075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.873000Z",
"spacegroup": 63
},
{
"id": "mp-1006277",
"created_at": "2022-09-04T14:43:08.299260Z",
"structure_string": "Ce2 Ga8 Co18\n1.0\n-3.980492 3.980492 5.830224\n3.980492 -3.980492 5.830224\n3.980492 3.980492 -5.830224\nCe Ga Co\n2 8 18\ndirect\n0.750000 0.750000 0.000000 Ce\n0.250000 0.250000 0.000000 Ce\n0.804929 0.304928 0.861446 Ga\n0.443482 0.943483 0.138555 Ga\n0.695073 0.556518 0.500000 Ga\n0.056517 0.195072 0.500000 Ga\n0.195073 0.695073 0.138555 Ga\n0.556517 0.056517 0.861446 Ga\n0.943483 0.804928 0.500000 Ga\n0.304928 0.443483 0.500000 Ga\n0.200812 0.061604 0.262415 Co\n0.799186 0.938397 0.737586 Co\n0.299187 0.561603 0.860790 Co\n0.700811 0.438396 0.139209 Co\n0.438398 0.299187 0.737586 Co\n0.561603 0.700811 0.262415 Co\n0.938397 0.200812 0.139211 Co\n0.061604 0.799187 0.860791 Co\n0.499999 0.000000 0.499999 Co\n0.000000 0.499999 0.499999 Co\n0.288650 0.788649 0.726669 Co\n0.061980 0.561981 0.273332 Co\n0.211351 0.938020 0.499999 Co\n0.438021 0.711352 0.500002 Co\n0.711352 0.211351 0.273332 Co\n0.938020 0.438021 0.726669 Co\n0.561981 0.288650 0.500002 Co\n0.788649 0.061980 0.499999 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Co"
],
"chemical_system": "Ce-Co-Ga",
"density": 8.533214594782697,
"density_atomic": 0.07577732814841517,
"volume": 369.50365873497213,
"volume_molar": 7.947153729417879,
"formula_full": "Ce2 Ga8 Co18",
"formula_reduced": "CeGa4Co9",
"formula_anonymous": "AB4C9",
"energy": -170.49228617,
"energy_per_atom": -6.089010220357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.49228617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9457772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.345000Z",
"spacegroup": 140
}
]
}