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{
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"results": [
{
"id": "mp-776",
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"structure_string": "La1 Cd1\n1.0\n3.938025 0.000000 0.000000\n0.000000 3.938025 0.000000\n0.000000 0.000000 3.938025\nLa Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "mp-581920",
"created_at": "2022-09-04T14:43:36.196523Z",
"structure_string": "La26 Cd116\n1.0\n16.143752 0.000000 0.000000\n-8.071876 13.980900 0.000000\n0.000000 0.000000 15.765297\nLa Cd\n26 116\ndirect\n0.411287 0.205644 0.551826 La\n0.872255 0.744510 0.250000 La\n0.205644 0.411287 0.051826 La\n0.084575 0.542287 0.750000 La\n0.794356 0.588713 0.948174 La\n0.794356 0.205644 0.551826 La\n0.915425 0.457713 0.250000 La\n0.794356 0.205644 0.948174 La\n0.794356 0.588713 0.551826 La\n0.457713 0.915425 0.750000 La\n0.127745 0.872255 0.750000 La\n0.872255 0.127745 0.250000 La\n0.588713 0.794356 0.051826 La\n0.588713 0.794356 0.448174 La\n0.205644 0.794356 0.448174 La\n0.000000 0.000000 0.000000 La\n0.457713 0.542287 0.750000 La\n0.542287 0.084575 0.250000 La\n0.127745 0.255490 0.750000 La\n0.744510 0.872255 0.750000 La\n0.205644 0.411287 0.448174 La\n0.411287 0.205644 0.948174 La\n0.000000 0.000000 0.500000 La\n0.255490 0.127745 0.250000 La\n0.205644 0.794356 0.051826 La\n0.542287 0.457713 0.250000 La\n0.905806 0.094194 0.656155 Cd\n0.000000 0.199850 0.000000 Cd\n0.634795 0.964185 0.602777 Cd\n0.365205 0.329390 0.397223 Cd\n0.670610 0.634795 0.102777 Cd\n0.600527 0.399473 0.053063 Cd\n0.634795 0.670610 0.897223 Cd\n0.964185 0.634795 0.102777 Cd\n0.201055 0.600527 0.946937 Cd\n0.094194 0.905806 0.343845 Cd\n0.562493 0.124986 0.643495 Cd\n0.811611 0.905806 0.343845 Cd\n0.731601 0.268399 0.750000 Cd\n0.437507 0.875014 0.356505 Cd\n0.329390 0.365205 0.897223 Cd\n0.035815 0.670610 0.897223 Cd\n0.529851 0.764925 0.841446 Cd\n0.800150 0.800150 0.000000 Cd\n0.365205 0.035815 0.397223 Cd\n0.000000 0.199850 0.500000 Cd\n0.917378 0.637519 0.750000 Cd\n0.199850 0.199850 0.500000 Cd\n0.670610 0.035815 0.102777 Cd\n0.600527 0.399473 0.446937 Cd\n0.764925 0.529851 0.341446 Cd\n0.764925 0.529851 0.158554 Cd\n0.964185 0.329390 0.102777 Cd\n0.666667 0.333333 0.594205 Cd\n0.279859 0.917378 0.250000 Cd\n0.470149 0.235075 0.341446 Cd\n0.035815 0.365205 0.602777 Cd\n0.333333 0.666667 0.750000 Cd\n0.720141 0.082622 0.750000 Cd\n0.035815 0.365205 0.897223 Cd\n0.800150 0.000000 0.500000 Cd\n0.600527 0.201055 0.446937 Cd\n0.670610 0.035815 0.397223 Cd\n0.362481 0.082622 0.750000 Cd\n0.917378 0.279859 0.750000 Cd\n1.000000 0.800150 0.000000 Cd\n0.437507 0.562493 0.143495 Cd\n0.124986 0.562493 0.356505 Cd\n0.500000 0.000000 0.500000 Cd\n0.905806 0.811611 0.843845 Cd\n0.094194 0.188389 0.156155 Cd\n0.035815 0.670610 0.602777 Cd\n0.329390 0.365205 0.602777 Cd\n0.562493 0.124986 0.856505 Cd\n0.201055 0.600527 0.553063 Cd\n0.634795 0.670610 0.602777 Cd\n0.437507 0.562493 0.356505 Cd\n0.000000 0.000000 0.250000 Cd\n0.600527 0.201055 0.053063 Cd\n0.798945 0.399473 0.446937 Cd\n0.731601 0.463202 0.750000 Cd\n0.399473 0.798945 0.946937 Cd\n0.666667 0.333333 0.905795 Cd\n0.235075 0.470149 0.841446 Cd\n0.764925 0.235075 0.158554 Cd\n0.279859 0.362481 0.250000 Cd\n0.399473 0.600527 0.553063 Cd\n0.365205 0.035815 0.102777 Cd\n0.764925 0.235075 0.341446 Cd\n0.811611 0.905806 0.156155 Cd\n0.329390 0.964185 0.897223 Cd\n0.875014 0.437507 0.856505 Cd\n0.905806 0.811611 0.656155 Cd\n0.124986 0.562493 0.143495 Cd\n0.964185 0.329390 0.397223 Cd\n0.637519 0.720141 0.250000 Cd\n0.562493 0.437507 0.856505 Cd\n0.470149 0.235075 0.158554 Cd\n0.800150 0.800150 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.188389 0.094194 0.656155 Cd\n0.199850 0.199850 0.000000 Cd\n0.199850 0.000000 0.500000 Cd\n0.082622 0.362481 0.250000 Cd\n0.670610 0.634795 0.397223 Cd\n0.529851 0.764925 0.658554 Cd\n0.798945 0.399473 0.053063 Cd\n0.365205 0.329390 0.102777 Cd\n0.235075 0.764925 0.841446 Cd\n0.666667 0.333333 0.250000 Cd\n0.437507 0.875014 0.143495 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.235075 0.764925 0.658554 Cd\n0.333333 0.666667 0.405795 Cd\n0.199850 0.000000 0.000000 Cd\n0.082622 0.720141 0.250000 Cd\n1.000000 0.800150 0.500000 Cd\n0.634795 0.964185 0.897223 Cd\n0.500000 0.500000 0.500000 Cd\n0.188389 0.094194 0.843845 Cd\n0.536798 0.268399 0.750000 Cd\n0.094194 0.905806 0.156155 Cd\n0.905806 0.094194 0.843845 Cd\n0.562493 0.437507 0.643495 Cd\n0.362481 0.279859 0.750000 Cd\n0.268399 0.731601 0.250000 Cd\n0.964185 0.634795 0.397223 Cd\n0.333333 0.666667 0.094205 Cd\n0.268399 0.536798 0.250000 Cd\n0.800150 0.000000 0.000000 Cd\n0.637519 0.917378 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.875014 0.437507 0.643495 Cd\n0.329390 0.964185 0.602777 Cd\n0.000000 0.500000 0.000000 Cd\n0.094194 0.188389 0.343845 Cd\n0.399473 0.600527 0.946937 Cd\n0.235075 0.470149 0.658554 Cd\n0.720141 0.637519 0.750000 Cd\n0.399473 0.798945 0.553063 Cd\n0.463202 0.731601 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-La",
"density": 7.770578397805632,
"density_atomic": 0.03990677026777245,
"volume": 3558.2934686818057,
"volume_molar": 15.090524037880623,
"formula_full": "La26 Cd116",
"formula_reduced": "La13Cd58",
"formula_anonymous": "A13B58",
"energy": -275.75603877,
"energy_per_atom": -1.9419439349999998,
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"updated_at": "2021-11-28T01:36:20.433000Z",
"spacegroup": 194
},
{
"id": "mp-1184995",
"created_at": "2022-09-04T14:44:59.200063Z",
"structure_string": "La3 Cd1\n1.0\n5.081674 0.000000 0.000000\n0.000000 5.081674 0.000000\n0.000000 0.000000 5.081674\nLa Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"density": 6.695591585243606,
"density_atomic": 0.030481728407714036,
"volume": 131.2261544521772,
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"formula_full": "La3 Cd1",
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"updated_at": "2021-11-28T01:36:45.813000Z",
"spacegroup": 221
},
{
"id": "mp-1201591",
"created_at": "2022-09-04T14:47:18.912017Z",
"structure_string": "La3 Cd33\n1.0\n9.487197 0.000000 0.000000\n0.000000 9.487197 0.000000\n0.000000 0.000000 9.487197\nLa Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 Cd\n0.154842 0.154842 0.845158 Cd\n0.154842 0.845158 0.154842 Cd\n0.845158 0.154842 0.154842 Cd\n0.845158 0.845158 0.845158 Cd\n0.845158 0.845158 0.154842 Cd\n0.845158 0.154842 0.845158 Cd\n0.154842 0.845158 0.845158 Cd\n0.154842 0.154842 0.154842 Cd\n0.000000 0.345921 0.654079 Cd\n0.345921 0.345921 0.000000 Cd\n0.345921 0.000000 0.654079 Cd\n0.000000 0.654079 0.345921 Cd\n0.345921 0.654079 0.000000 Cd\n0.345921 0.000000 0.345921 Cd\n0.000000 0.345921 0.345921 Cd\n0.654079 0.345921 0.000000 Cd\n0.654079 0.000000 0.345921 Cd\n0.000000 0.654079 0.654079 Cd\n0.654079 0.654079 0.000000 Cd\n0.654079 0.000000 0.654079 Cd\n0.500000 0.266827 0.733173 Cd\n0.266827 0.266827 0.500000 Cd\n0.266827 0.500000 0.733173 Cd\n0.500000 0.733173 0.266827 Cd\n0.266827 0.733173 0.500000 Cd\n0.266827 0.500000 0.266827 Cd\n0.500000 0.266827 0.266827 Cd\n0.733173 0.266827 0.500000 Cd\n0.733173 0.500000 0.266827 Cd\n0.500000 0.733173 0.733173 Cd\n0.733173 0.733173 0.500000 Cd\n0.733173 0.500000 0.733173 Cd\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"formula_full": "La3 Cd33",
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"updated_at": "2021-11-28T01:38:05.917000Z",
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{
"id": "mp-1184",
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"structure_string": "La8 C12\n1.0\n-4.409441 4.409441 4.409441\n4.409441 -4.409441 4.409441\n4.409441 4.409441 -4.409441\nLa C\n8 12\ndirect\n0.604415 0.604415 0.604415 La\n0.500000 0.000000 0.395585 La\n0.000000 0.395585 0.500000 La\n0.395585 0.500000 0.000000 La\n0.000000 0.895585 0.500000 La\n0.895585 0.500000 0.000000 La\n0.500000 0.000000 0.895585 La\n0.104415 0.104415 0.104415 La\n0.799601 0.049601 0.750000 C\n0.950399 0.200399 0.750000 C\n0.250000 0.549601 0.299601 C\n0.299601 0.250000 0.549601 C\n0.750000 0.950399 0.200399 C\n0.200399 0.750000 0.950399 C\n0.700399 0.450399 0.250000 C\n0.450399 0.250000 0.700399 C\n0.549601 0.299601 0.250000 C\n0.250000 0.700399 0.450399 C\n0.750000 0.799601 0.049601 C\n0.049601 0.750000 0.799601 C\n",
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"formula_full": "La8 C12",
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{
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{
"id": "mp-2367",
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"spacegroup": 139
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{
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{
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"structure_string": "La2 Br6\n1.0\n4.063530 -7.038240 0.000000\n4.063530 7.038240 0.000000\n0.000000 0.000000 4.512217\nLa Br\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.610880 0.697828 0.750000 Br\n0.913053 0.610880 0.250000 Br\n0.389120 0.302172 0.250000 Br\n0.086947 0.389120 0.750000 Br\n0.302172 0.913053 0.750000 Br\n0.697828 0.086947 0.250000 Br\n",
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{
"id": "mp-27679",
"created_at": "2022-09-04T14:43:51.711161Z",
"structure_string": "La2 Br2\n1.0\n10.701248 -2.066045 0.000000\n10.701248 2.066045 0.000000\n10.302365 0.000000 3.556194\nLa Br\n2 2\ndirect\n0.880107 0.880107 0.880107 La\n0.119893 0.119893 0.119893 La\n0.607426 0.607426 0.607426 Br\n0.392574 0.392574 0.392574 Br\n",
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8003498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.759000Z",
"spacegroup": 166
},
{
"id": "mp-28571",
"created_at": "2022-09-04T14:39:11.929998Z",
"structure_string": "La4 Br10\n1.0\n4.300736 0.000000 0.000000\n0.000000 8.047944 0.000000\n0.000000 0.251851 13.603658\nLa Br\n4 10\ndirect\n0.250000 0.072323 0.161589 La\n0.750000 0.927677 0.838411 La\n0.750000 0.427410 0.340579 La\n0.250000 0.572590 0.659421 La\n0.750000 0.048980 0.322885 Br\n0.750000 0.686781 0.512617 Br\n0.250000 0.145711 0.930092 Br\n0.250000 0.658526 0.878771 Br\n0.250000 0.667397 0.270808 Br\n0.750000 0.332603 0.729192 Br\n0.250000 0.951020 0.677115 Br\n0.250000 0.313219 0.487383 Br\n0.750000 0.341474 0.121229 Br\n0.750000 0.854289 0.069908 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
"La",
"Br"
],
"chemical_system": "Br-La",
"density": 4.777454640072473,
"density_atomic": 0.02973340185653091,
"volume": 470.85093281799897,
"volume_molar": 20.2537899600521,
"formula_full": "La4 Br10",
"formula_reduced": "La2Br5",
"formula_anonymous": "A2B5",
"energy": -68.74731148,
"energy_per_atom": -4.910522248571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.40731148,
"band_gap": 0.2984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0191439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.574000Z",
"spacegroup": 11
},
{
"id": "mp-28572",
"created_at": "2022-09-04T14:42:10.481117Z",
"structure_string": "La2 Br4\n1.0\n2.074357 -3.592891 0.000000\n2.074357 3.592891 0.000000\n0.000000 0.000000 15.293431\nLa Br\n2 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.333333 0.666667 0.124920 Br\n0.666667 0.333333 0.624920 Br\n0.333333 0.666667 0.375080 Br\n0.666667 0.333333 0.875080 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Br"
],
"chemical_system": "Br-La",
"density": 4.351825104416059,
"density_atomic": 0.026320175669431862,
"volume": 227.9620043329868,
"volume_molar": 22.880321300416274,
"formula_full": "La2 Br4",
"formula_reduced": "LaBr2",
"formula_anonymous": "AB2",
"energy": -29.45576388,
"energy_per_atom": -4.90929398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.319763880000004,
"band_gap": 0.5885000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9716075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.533000Z",
"spacegroup": 194
}
]
}