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{
"id": "mp-754240",
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"structure_string": "Ca2 Sm4 O8\n1.0\n0.000000 4.950784 4.950784\n4.950784 0.000000 4.950784\n4.950784 4.950784 0.000000\nCa Sm O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.363642 0.363642 0.909073 O\n0.909073 0.363642 0.363642 O\n0.363642 0.909073 0.363642 O\n0.886358 0.886358 0.886358 O\n0.363642 0.363642 0.363642 O\n0.886358 0.340927 0.886358 O\n0.340927 0.886358 0.886358 O\n0.886358 0.886358 0.340927 O\n",
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{
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"structure_string": "Er8 Co2\n1.0\n0.000000 5.231590 5.231590\n5.231590 0.000000 5.231590\n5.231590 5.231590 0.000000\nEr Co\n8 2\ndirect\n0.385515 0.385515 0.385515 Er\n0.385515 0.385515 0.843455 Er\n0.385515 0.843455 0.385515 Er\n0.864485 0.864485 0.406545 Er\n0.864485 0.864485 0.864485 Er\n0.843455 0.385515 0.385515 Er\n0.864485 0.406545 0.864485 Er\n0.406545 0.864485 0.864485 Er\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "mp-1193506",
"created_at": "2022-09-04T14:41:23.537122Z",
"structure_string": "Mn24 C4\n1.0\n0.000000 5.245898 5.245898\n5.245898 0.000000 5.245898\n5.245898 5.245898 0.000000\nMn C\n24 4\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.413940 0.413940 0.758181 Mn\n0.413940 0.758181 0.413940 Mn\n0.758181 0.413940 0.413940 Mn\n0.413940 0.413940 0.413940 Mn\n0.836060 0.836060 0.491819 Mn\n0.836060 0.491819 0.836060 Mn\n0.491819 0.836060 0.836060 Mn\n0.836060 0.836060 0.836060 Mn\n0.055345 0.055345 0.444655 Mn\n0.444655 0.055345 0.444655 Mn\n0.055345 0.444655 0.444655 Mn\n0.444655 0.444655 0.055345 Mn\n0.055345 0.444655 0.055345 Mn\n0.444655 0.055345 0.055345 Mn\n0.194655 0.194655 0.805345 Mn\n0.805345 0.194655 0.805345 Mn\n0.194655 0.805345 0.805345 Mn\n0.805345 0.805345 0.194655 Mn\n0.194655 0.805345 0.194655 Mn\n0.805345 0.194655 0.194655 Mn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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"formula_full": "Mn24 C4",
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"energy": -254.60468347,
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"spacegroup": 227
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{
"id": "mp-3536",
"created_at": "2022-09-04T14:41:23.800451Z",
"structure_string": "Mg2 Al4 O8\n1.0\n0.000000 4.085367 4.085367\n4.085367 0.000000 4.085367\n4.085367 4.085367 0.000000\nMg Al O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.361371 0.361371 0.361371 O\n0.334114 0.888629 0.888629 O\n0.888629 0.888629 0.334114 O\n0.888629 0.334114 0.888629 O\n0.361371 0.361371 0.915886 O\n0.361371 0.915886 0.361371 O\n0.888629 0.888629 0.888629 O\n0.915886 0.361371 0.361371 O\n",
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"formula_full": "Mg2 Al4 O8",
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{
"id": "mp-1193113",
"created_at": "2022-09-04T14:41:23.912004Z",
"structure_string": "Ta12 Cr12 N4\n1.0\n0.000000 5.731357 5.731357\n5.731357 0.000000 5.731357\n5.731357 5.731357 0.000000\nTa Cr N\n12 12 4\ndirect\n0.806636 0.806636 0.193364 Ta\n0.193364 0.193364 0.806636 Ta\n0.806636 0.193364 0.806636 Ta\n0.193364 0.806636 0.193364 Ta\n0.193364 0.806636 0.806636 Ta\n0.806636 0.193364 0.193364 Ta\n0.443364 0.443364 0.056636 Ta\n0.056636 0.056636 0.443364 Ta\n0.443364 0.056636 0.443364 Ta\n0.056636 0.443364 0.056636 Ta\n0.056636 0.443364 0.443364 Ta\n0.443364 0.056636 0.056636 Ta\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.736279 0.421240 0.421240 Cr\n0.421240 0.736279 0.421240 Cr\n0.421240 0.421240 0.736279 Cr\n0.421240 0.421240 0.421240 Cr\n0.513721 0.828760 0.828760 Cr\n0.828760 0.513721 0.828760 Cr\n0.828760 0.828760 0.513721 Cr\n0.828760 0.828760 0.828760 Cr\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"formula_full": "Ta12 Cr12 N4",
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"energy": -305.57497553,
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"updated_at": "2021-11-28T01:35:19.280000Z",
"spacegroup": 227
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{
"id": "mp-25262",
"created_at": "2022-09-04T14:41:24.526606Z",
"structure_string": "Ti4 O8\n1.0\n0.000000 4.219175 4.219175\n4.219175 0.000000 4.219175\n4.219175 4.219175 0.000000\nTi O\n4 8\ndirect\n0.125000 0.125000 0.625000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.890799 0.890799 0.890799 O\n0.890799 0.327603 0.890799 O\n0.890799 0.890799 0.327603 O\n0.327603 0.890799 0.890799 O\n0.359201 0.359201 0.922397 O\n0.922397 0.359201 0.359201 O\n0.359201 0.922397 0.359201 O\n0.359201 0.359201 0.359201 O\n",
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"volume": 150.21476165230197,
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"formula_full": "Ti4 O8",
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"updated_at": "2021-11-28T01:35:22.395000Z",
"spacegroup": 227
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{
"id": "mp-754174",
"created_at": "2022-09-04T14:41:25.035434Z",
"structure_string": "Tb4 Nb4 O14\n1.0\n0.000000 5.205230 5.205230\n5.205230 0.000000 5.205230\n5.205230 5.205230 0.000000\nTb Nb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.280603 0.719397 0.719397 O\n0.530603 0.969397 0.969397 O\n0.719397 0.280603 0.719397 O\n0.719397 0.719397 0.280603 O\n0.280603 0.280603 0.719397 O\n0.000000 0.000000 0.000000 O\n0.280603 0.719397 0.280603 O\n0.969397 0.530603 0.969397 O\n0.969397 0.969397 0.530603 O\n0.250000 0.250000 0.250000 O\n0.530603 0.969397 0.530603 O\n0.530603 0.530603 0.969397 O\n0.719397 0.280603 0.280603 O\n0.969397 0.530603 0.530603 O\n",
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{
"id": "mp-1208529",
"created_at": "2022-09-04T14:41:25.112453Z",
"structure_string": "Tb8 Co2\n1.0\n0.000000 5.287530 5.287530\n5.287530 0.000000 5.287530\n5.287530 5.287530 0.000000\nTb Co\n8 2\ndirect\n0.385131 0.385131 0.385131 Tb\n0.385131 0.385131 0.844606 Tb\n0.385131 0.844606 0.385131 Tb\n0.864869 0.864869 0.405394 Tb\n0.864869 0.864869 0.864869 Tb\n0.844606 0.385131 0.385131 Tb\n0.864869 0.405394 0.864869 Tb\n0.405394 0.864869 0.864869 Tb\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
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{
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"created_at": "2022-09-04T14:41:25.665824Z",
"structure_string": "Y4 Mg2 S8\n1.0\n0.000000 5.592897 5.592897\n5.592897 0.000000 5.592897\n5.592897 5.592897 0.000000\nY Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379585 0.379585 0.379585 S\n0.861244 0.379585 0.379585 S\n0.379585 0.861244 0.379585 S\n0.379585 0.379585 0.861244 S\n0.870415 0.870415 0.388756 S\n0.870415 0.388756 0.870415 S\n0.388756 0.870415 0.870415 S\n0.870415 0.870415 0.870415 S\n",
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{
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"structure_string": "Pr2 Mg4\n1.0\n0.000000 4.358201 4.358201\n4.358201 0.000000 4.358201\n4.358201 4.358201 0.000000\nPr Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n",
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"density": 3.8016925520255103,
"density_atomic": 0.03624094275512551,
"volume": 165.5586070302056,
"volume_molar": 16.616953926090396,
"formula_full": "Pr2 Mg4",
"formula_reduced": "PrMg2",
"formula_anonymous": "AB2",
"energy": -16.60964513,
"energy_per_atom": -2.7682741883333333,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.843000Z",
"spacegroup": 227
},
{
"id": "mp-16992",
"created_at": "2022-09-04T14:41:25.614510Z",
"structure_string": "Na4 Ag12 S8\n1.0\n0.000000 6.286620 6.286620\n6.286620 0.000000 6.286620\n6.286620 6.286620 0.000000\nNa Ag S\n4 12 8\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.078546 0.421454 0.421454 Ag\n0.828546 0.171454 0.171454 Ag\n0.421454 0.078546 0.421454 Ag\n0.421454 0.421454 0.078546 Ag\n0.078546 0.078546 0.421454 Ag\n0.078546 0.421454 0.078546 Ag\n0.171454 0.828546 0.828546 Ag\n0.828546 0.828546 0.171454 Ag\n0.171454 0.171454 0.828546 Ag\n0.171454 0.828546 0.171454 Ag\n0.828546 0.171454 0.828546 Ag\n0.421454 0.078546 0.078546 Ag\n0.861983 0.861983 0.414050 S\n0.388017 0.388017 0.388017 S\n0.414050 0.861983 0.861983 S\n0.861983 0.414050 0.861983 S\n0.388017 0.388017 0.835950 S\n0.388017 0.835950 0.388017 S\n0.835950 0.388017 0.388017 S\n0.861983 0.861983 0.861983 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ag",
"S"
],
"chemical_system": "Ag-Na-S",
"density": 5.490070671005377,
"density_atomic": 0.04829805219377444,
"volume": 496.9144491316271,
"volume_molar": 12.468703159785491,
"formula_full": "Na4 Ag12 S8",
"formula_reduced": "NaAg3S2",
"formula_anonymous": "AB2C3",
"energy": -84.7315821,
"energy_per_atom": -3.5304825875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -80.7075821,
"band_gap": 0.9312,
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"total_magnetization": 0.0022143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.367000Z",
"spacegroup": 227
}
]
}