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{
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{
"id": "mp-1224218",
"created_at": "2022-09-04T14:45:26.349231Z",
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{
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{
"id": "mp-2285",
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"structure_string": "Te2 Ir1\n1.0\n1.993919 -3.453569 0.000000\n1.993919 3.453569 0.000000\n0.000000 0.000000 5.543341\nTe Ir\n2 1\ndirect\n0.666667 0.333333 0.246529 Te\n0.333333 0.666667 0.753471 Te\n0.000000 0.000000 0.000000 Ir\n",
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},
{
"id": "mp-1192607",
"created_at": "2022-09-04T14:42:03.766509Z",
"structure_string": "La6 Mg23 C1\n1.0\n0.000000 7.254160 7.254160\n7.254160 0.000000 7.254160\n7.254160 7.254160 0.000000\nLa Mg C\n6 23 1\ndirect\n0.814481 0.814481 0.185519 La\n0.185519 0.814481 0.185519 La\n0.814481 0.185519 0.185519 La\n0.185519 0.185519 0.814481 La\n0.814481 0.185519 0.814481 La\n0.185519 0.814481 0.814481 La\n0.826464 0.826464 0.520608 Mg\n0.826464 0.520608 0.826464 Mg\n0.520608 0.826464 0.826464 Mg\n0.826464 0.826464 0.826464 Mg\n0.173536 0.173536 0.479392 Mg\n0.173536 0.479392 0.173536 Mg\n0.479392 0.173536 0.173536 Mg\n0.173536 0.173536 0.173536 Mg\n0.619526 0.619526 0.141422 Mg\n0.619526 0.141422 0.619526 Mg\n0.141422 0.619526 0.619526 Mg\n0.619526 0.619526 0.619526 Mg\n0.380474 0.380474 0.858578 Mg\n0.380474 0.858578 0.380474 Mg\n0.858578 0.380474 0.380474 Mg\n0.380474 0.380474 0.380474 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
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"spacegroup": 225
},
{
"id": "mp-1184236",
"created_at": "2022-09-04T14:40:30.200358Z",
"structure_string": "Ga1 Sn3\n1.0\n0.000000 3.705957 3.705957\n3.705957 0.000000 3.705957\n3.705957 3.705957 0.000000\nGa Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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"updated_at": "2021-11-28T01:34:51.588000Z",
"spacegroup": 225
},
{
"id": "mp-1021848",
"created_at": "2022-09-04T14:40:55.317849Z",
"structure_string": "K1 Mg6 V1\n1.0\n7.675136 0.000000 0.000000\n0.000000 7.675136 0.000000\n0.000000 0.000000 3.456238\nK Mg V\n1 6 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.788748 0.211252 0.000000 Mg\n0.211252 0.788748 0.000000 Mg\n0.788748 0.788748 0.000000 Mg\n0.211252 0.211252 0.000000 Mg\n0.000000 0.000000 0.500000 V\n",
"nsites": 8,
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"elements": [
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},
{
"id": "mp-1173299",
"created_at": "2022-09-04T14:46:22.585357Z",
"structure_string": "Sm4 Eu2 Se8\n1.0\n-4.473579 4.473579 4.450930\n4.473579 -4.473579 4.450930\n4.473579 4.473579 -4.450930\nSm Eu Se\n4 2 8\ndirect\n0.999077 0.375000 0.124077 Sm\n0.625000 0.749077 0.624077 Sm\n0.250923 0.875000 0.875923 Sm\n0.125000 0.000923 0.375923 Sm\n0.750000 0.250000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.521119 0.117428 0.749193 Se\n0.728881 0.978073 0.096309 Se\n0.882572 0.631764 0.403691 Se\n0.367428 0.271119 0.249193 Se\n0.881764 0.632572 0.903691 Se\n0.228073 0.478881 0.596309 Se\n0.368236 0.771927 0.250807 Se\n0.021927 0.118236 0.750807 Se\n",
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"density": 7.163339753639611,
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{
"id": "mp-1222754",
"created_at": "2022-09-04T14:39:11.786033Z",
"structure_string": "La1 Y1 Mg6\n1.0\n8.722024 -2.615764 0.000000\n8.722024 2.615764 0.000000\n7.937548 0.000000 4.462204\nLa Y Mg\n1 1 6\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Y\n0.623409 0.623409 0.623409 Mg\n0.126105 0.126105 0.126105 Mg\n0.873895 0.873895 0.873895 Mg\n0.376591 0.376591 0.376591 Mg\n0.249233 0.249233 0.249233 Mg\n0.750767 0.750767 0.750767 Mg\n",
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{
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"structure_string": "Na1 Cd4 As3\n1.0\n11.458819 -2.272335 0.000000\n11.458819 2.272335 0.000000\n11.008204 0.000000 3.909920\nNa Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.904531 0.904531 0.904531 Cd\n0.095469 0.095469 0.095469 Cd\n0.700824 0.700824 0.700824 Cd\n0.299176 0.299176 0.299176 Cd\n0.780205 0.780205 0.780205 As\n0.219795 0.219795 0.219795 As\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-1096962",
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"structure_string": "Cr32 N64\n1.0\n3.714870 -8.383857 0.000000\n-7.677642 -8.416902 -12.774419\n11.392512 0.033045 -12.774419\nCr N\n32 64\ndirect\n0.930195 0.882293 0.882293 Cr\n0.069805 0.117707 0.117707 Cr\n0.694780 0.117707 0.117707 Cr\n0.305220 0.882293 0.882293 Cr\n0.929629 0.756173 0.756173 Cr\n0.070371 0.243827 0.243827 Cr\n0.441975 0.243827 0.243827 Cr\n0.558025 0.756173 0.756173 Cr\n0.085604 0.585909 0.870378 Cr\n0.914396 0.129622 0.414091 Cr\n0.541891 0.414091 0.129622 Cr\n0.458109 0.870378 0.585909 Cr\n0.914396 0.414091 0.129622 Cr\n0.085604 0.870378 0.585909 Cr\n0.458109 0.585909 0.870378 Cr\n0.541891 0.129622 0.414091 Cr\n0.977546 0.604537 0.067511 Cr\n0.022454 0.932489 0.395463 Cr\n0.649594 0.395463 0.932489 Cr\n0.350406 0.067511 0.604537 Cr\n0.022454 0.395463 0.932489 Cr\n0.977546 0.067511 0.604537 Cr\n0.350406 0.604537 0.067511 Cr\n0.649594 0.932489 0.395463 Cr\n0.752528 0.793034 0.076992 Cr\n0.247472 0.923009 0.206966 Cr\n0.622553 0.206966 0.923009 Cr\n0.377447 0.076992 0.793034 Cr\n0.247472 0.206966 0.923009 Cr\n0.752528 0.076992 0.793034 Cr\n0.377447 0.793034 0.076992 Cr\n0.622553 0.923009 0.206966 Cr\n0.109890 0.890110 0.890110 N\n0.890110 0.109890 0.109890 N\n0.957060 0.816270 0.816270 N\n0.042940 0.183730 0.183730 N\n0.589599 0.183730 0.183730 N\n0.410401 0.816270 0.816270 N\n0.830459 0.843119 0.979373 N\n0.169541 0.020627 0.156881 N\n0.652951 0.156881 0.020627 N\n0.347049 0.979373 0.843119 N\n0.169541 0.156881 0.020627 N\n0.830459 0.979373 0.843119 N\n0.347049 0.843119 0.979373 N\n0.652951 0.020627 0.156881 N\n0.733658 0.766342 0.766342 N\n0.266342 0.233658 0.233658 N\n0.008547 0.653039 0.789397 N\n0.991453 0.210603 0.346961 N\n0.450983 0.346961 0.210603 N\n0.549017 0.789397 0.653039 N\n0.991453 0.346961 0.210603 N\n0.008547 0.789397 0.653039 N\n0.549017 0.653039 0.789397 N\n0.450983 0.210603 0.346961 N\n0.273552 0.594405 0.858492 N\n0.726448 0.141508 0.405595 N\n0.726448 0.405595 0.141508 N\n0.273552 0.858492 0.594405 N\n0.983040 0.609735 0.964755 N\n0.016960 0.035245 0.390265 N\n0.557530 0.390265 0.035245 N\n0.442470 0.964755 0.609735 N\n0.016960 0.390265 0.035245 N\n0.983040 0.964755 0.609735 N\n0.442470 0.609735 0.964755 N\n0.557530 0.035245 0.390265 N\n0.913612 0.516289 0.124849 N\n0.086388 0.875151 0.483711 N\n0.554749 0.483711 0.875151 N\n0.445251 0.124849 0.516289 N\n0.086388 0.483711 0.875151 N\n0.913612 0.124849 0.516289 N\n0.445251 0.516289 0.124849 N\n0.554749 0.875151 0.483711 N\n0.164129 0.595055 0.076687 N\n0.835871 0.923313 0.404945 N\n0.835871 0.404945 0.923313 N\n0.164129 0.076687 0.595055 N\n0.866075 0.695023 0.098367 N\n0.133925 0.901633 0.304977 N\n0.659465 0.304977 0.901633 N\n0.340535 0.098367 0.695023 N\n0.133925 0.304977 0.901633 N\n0.866075 0.098367 0.695023 N\n0.340535 0.695023 0.098367 N\n0.659465 0.901633 0.304977 N\n0.569057 0.784252 0.077633 N\n0.430943 0.922367 0.215748 N\n0.430943 0.215748 0.922367 N\n0.569057 0.077633 0.784252 N\n0.739025 0.851724 0.148276 N\n0.260975 0.851724 0.148276 N\n0.739025 0.148276 0.851724 N\n0.260975 0.148276 0.851724 N\n",
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{
"id": "mp-979979",
"created_at": "2022-09-04T14:41:34.910122Z",
"structure_string": "Sm6 Sb8 Au6\n1.0\n-5.029956 5.029956 5.029956\n5.029956 -5.029956 5.029956\n5.029956 5.029956 -5.029956\nSm Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Sm\n0.750000 0.875000 0.125000 Sm\n0.375000 0.250000 0.625000 Sm\n0.625000 0.375000 0.250000 Sm\n0.125000 0.750000 0.875000 Sm\n0.875000 0.125000 0.750000 Sm\n0.177804 0.177804 0.177804 Sb\n0.500000 0.000000 0.322196 Sb\n0.322196 0.500000 0.000000 Sb\n0.000000 0.322196 0.500000 Sb\n0.677804 0.677804 0.677804 Sb\n0.500000 0.000000 0.822196 Sb\n0.000000 0.822196 0.500000 Sb\n0.822196 0.500000 0.000000 Sb\n0.250000 0.125000 0.875000 Au\n0.750000 0.375000 0.625000 Au\n0.875000 0.250000 0.125000 Au\n0.125000 0.875000 0.250000 Au\n0.625000 0.750000 0.375000 Au\n0.375000 0.625000 0.750000 Au\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Au"
],
"chemical_system": "Au-Sb-Sm",
"density": 9.975613782815051,
"density_atomic": 0.03928958542080372,
"volume": 509.0407492416567,
"volume_molar": 15.3275752225456,
"formula_full": "Sm6 Sb8 Au6",
"formula_reduced": "Sm3Sb4Au3",
"formula_anonymous": "A3B3C4",
"energy": -99.7049199,
"energy_per_atom": -4.985245995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.1689199,
"band_gap": 0.5435999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.314000Z",
"spacegroup": 220
},
{
"id": "mp-2288",
"created_at": "2022-09-04T14:45:18.812289Z",
"structure_string": "Pu1 Se1\n1.0\n0.000000 2.941539 2.941539\n2.941539 0.000000 2.941539\n2.941539 2.941539 0.000000\nPu Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"Se"
],
"chemical_system": "Pu-Se",
"density": 10.535229623028581,
"density_atomic": 0.03928946974902463,
"volume": 50.904224790400754,
"volume_molar": 15.327620348323741,
"formula_full": "Pu1 Se1",
"formula_reduced": "PuSe",
"formula_anonymous": "AB",
"energy": -21.35665093,
"energy_per_atom": -10.678325465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.88465093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8360667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.260000Z",
"spacegroup": 225
}
]
}