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{
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"structure_string": "Sc24 Cu3 Te9\n1.0\n3.851881 0.000000 0.000000\n0.000000 10.746501 0.000000\n0.000000 0.013315 20.204603\nSc Cu Te\n24 3 9\ndirect\n0.500000 0.121083 0.023399 Sc\n0.500000 0.373689 0.523888 Sc\n0.000000 0.879774 0.976290 Sc\n0.000000 0.609275 0.466014 Sc\n0.500000 0.609930 0.992937 Sc\n0.500000 0.892513 0.490743 Sc\n0.000000 0.389737 0.007147 Sc\n0.000000 0.110480 0.507941 Sc\n0.500000 0.040059 0.845694 Sc\n0.500000 0.460225 0.345300 Sc\n0.000000 0.959407 0.154495 Sc\n0.000000 0.529361 0.662612 Sc\n0.500000 0.067307 0.638466 Sc\n0.500000 0.433760 0.138480 Sc\n0.000000 0.935447 0.362107 Sc\n0.000000 0.568096 0.862527 Sc\n0.500000 0.748965 0.729819 Sc\n0.500000 0.751170 0.229002 Sc\n0.000000 0.251926 0.269876 Sc\n0.000000 0.248805 0.770423 Sc\n0.500000 0.320731 0.893393 Sc\n0.500000 0.177463 0.392782 Sc\n0.000000 0.678013 0.107613 Sc\n0.000000 0.841276 0.608479 Sc\n0.500000 0.855593 0.075959 Cu\n0.000000 0.352777 0.423621 Cu\n0.000000 0.143984 0.923986 Cu\n0.500000 0.034905 0.262865 Te\n0.500000 0.463310 0.764921 Te\n0.000000 0.967043 0.738489 Te\n0.000000 0.534424 0.237569 Te\n0.500000 0.774384 0.875114 Te\n0.500000 0.728257 0.373585 Te\n0.000000 0.225947 0.125228 Te\n0.000000 0.275715 0.625180 Te\n0.500000 0.645168 0.574056 Te\n",
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"density_atomic": 0.057825988772171114,
"volume": 86.46631222683496,
"volume_molar": 10.414246064562183,
"formula_full": "Ca1 W2 N2",
"formula_reduced": "Ca(WN)2",
"formula_anonymous": "AB2C2",
"energy": -45.36747048000001,
"energy_per_atom": -9.073494096000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.64547048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.693743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.197000Z",
"spacegroup": 115
},
{
"id": "mp-1202079",
"created_at": "2022-09-04T14:45:28.596525Z",
"structure_string": "Ti42 Mn50\n1.0\n7.221511 -11.645023 0.000000\n7.221511 11.645023 0.000000\n-11.556634 0.000000 7.362133\nTi Mn\n42 50\ndirect\n0.554510 0.945490 0.250000 Ti\n0.250000 0.554510 0.945490 Ti\n0.945490 0.250000 0.554510 Ti\n0.750000 0.445490 0.054510 Ti\n0.054510 0.750000 0.445490 Ti\n0.445490 0.054510 0.750000 Ti\n0.450744 0.226104 0.684392 Ti\n0.684392 0.450744 0.226104 Ti\n0.226104 0.684392 0.450744 Ti\n0.184392 0.726104 0.950744 Ti\n0.950744 0.184392 0.726104 Ti\n0.726104 0.950744 0.184392 Ti\n0.549256 0.773896 0.315608 Ti\n0.315608 0.549256 0.773896 Ti\n0.773896 0.315608 0.549256 Ti\n0.815608 0.273896 0.049256 Ti\n0.049256 0.815608 0.273896 Ti\n0.273896 0.049256 0.815608 Ti\n0.319110 0.434086 0.548787 Ti\n0.548787 0.319110 0.434086 Ti\n0.434086 0.548787 0.319110 Ti\n0.048787 0.934086 0.819110 Ti\n0.819110 0.048787 0.934086 Ti\n0.934086 0.819110 0.048787 Ti\n0.680890 0.565914 0.451213 Ti\n0.451213 0.680890 0.565914 Ti\n0.565914 0.451213 0.680890 Ti\n0.951213 0.065914 0.180890 Ti\n0.180890 0.951213 0.065914 Ti\n0.065914 0.180890 0.951213 Ti\n0.938818 0.457038 0.361971 Ti\n0.361971 0.938818 0.457038 Ti\n0.457038 0.361971 0.938818 Ti\n0.861971 0.957038 0.438818 Ti\n0.438818 0.861971 0.957038 Ti\n0.957038 0.438818 0.861971 Ti\n0.061182 0.542962 0.638029 Ti\n0.638029 0.061182 0.542962 Ti\n0.542962 0.638029 0.061182 Ti\n0.138029 0.042962 0.561182 Ti\n0.561182 0.138029 0.042962 Ti\n0.042962 0.561182 0.138029 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.188655 0.311345 0.250000 Mn\n0.250000 0.188655 0.311345 Mn\n0.311345 0.250000 0.188655 Mn\n0.750000 0.811345 0.688655 Mn\n0.688655 0.750000 0.811345 Mn\n0.811345 0.688655 0.750000 Mn\n0.805676 0.694324 0.250000 Mn\n0.250000 0.805676 0.694324 Mn\n0.694324 0.250000 0.805676 Mn\n0.750000 0.194324 0.305676 Mn\n0.305676 0.750000 0.194324 Mn\n0.194324 0.305676 0.750000 Mn\n0.193170 0.132404 0.428529 Mn\n0.428529 0.193170 0.132404 Mn\n0.132404 0.428529 0.193170 Mn\n0.928529 0.632404 0.693170 Mn\n0.693170 0.928529 0.632404 Mn\n0.632404 0.693170 0.928529 Mn\n0.806830 0.867596 0.571471 Mn\n0.571471 0.806830 0.867596 Mn\n0.867596 0.571471 0.806830 Mn\n0.071471 0.367596 0.306830 Mn\n0.306830 0.071471 0.367596 Mn\n0.367596 0.306830 0.071471 Mn\n0.019075 0.311415 0.427537 Mn\n0.427537 0.019075 0.311415 Mn\n0.311415 0.427537 0.019075 Mn\n0.927537 0.811415 0.519075 Mn\n0.519075 0.927537 0.811415 Mn\n0.811415 0.519075 0.927537 Mn\n0.980925 0.688585 0.572463 Mn\n0.572463 0.980925 0.688585 Mn\n0.688585 0.572463 0.980925 Mn\n0.072463 0.188585 0.480925 Mn\n0.480925 0.072463 0.188585 Mn\n0.188585 0.480925 0.072463 Mn\n0.265113 0.619027 0.615708 Mn\n0.615708 0.265113 0.619027 Mn\n0.619027 0.615708 0.265113 Mn\n0.115708 0.119027 0.765113 Mn\n0.765113 0.115708 0.119027 Mn\n0.119027 0.765113 0.115708 Mn\n0.734887 0.380973 0.384292 Mn\n0.384292 0.734887 0.380973 Mn\n0.380973 0.384292 0.734887 Mn\n0.884292 0.880973 0.234887 Mn\n0.234887 0.884292 0.880973 Mn\n0.880973 0.234887 0.884292 Mn\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Ti",
"Mn"
],
"chemical_system": "Mn-Ti",
"density": 6.37982899337374,
"density_atomic": 0.07429947499751513,
"volume": 1238.2321678999326,
"volume_molar": 8.105226531144943,
"formula_full": "Ti42 Mn50",
"formula_reduced": "Ti21Mn25",
"formula_anonymous": "A21B25",
"energy": -813.16263299,
"energy_per_atom": -8.838724271630435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -813.16263299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0442289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.489000Z",
"spacegroup": 167
}
]
}