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{
"id": "mp-530714",
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"formula_full": "Ba56 Al4 Sb44",
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"formula_anonymous": "AB11C14",
"energy": -419.67031847,
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{
"id": "mp-1199790",
"created_at": "2022-09-04T14:44:05.201165Z",
"structure_string": "Cs20 P8 Pd2 Se32\n1.0\n14.275251 0.000000 0.000000\n0.000000 14.275251 0.000000\n0.000000 0.000000 11.948306\nCs P Pd Se\n20 8 2 32\ndirect\n0.353557 0.500000 0.500000 Cs\n0.646443 0.500000 0.500000 Cs\n0.500000 0.353557 0.000000 Cs\n0.500000 0.646443 0.000000 Cs\n0.500000 0.000000 0.302217 Cs\n0.500000 0.000000 0.697783 Cs\n0.000000 0.500000 0.197783 Cs\n0.000000 0.500000 0.802217 Cs\n0.258768 0.258768 0.250000 Cs\n0.741232 0.741232 0.250000 Cs\n0.741232 0.258768 0.750000 Cs\n0.258768 0.741232 0.750000 Cs\n0.741232 0.258768 0.250000 Cs\n0.258768 0.741232 0.250000 Cs\n0.741232 0.741232 0.750000 Cs\n0.258768 0.258768 0.750000 Cs\n0.158468 0.000000 0.500000 Cs\n0.841532 0.000000 0.500000 Cs\n0.000000 0.158468 0.000000 Cs\n0.000000 0.841532 0.000000 Cs\n0.000000 0.263699 0.500000 P\n0.000000 0.736301 0.500000 P\n0.736301 0.000000 0.000000 P\n0.263699 0.000000 0.000000 P\n0.500000 0.241279 0.500000 P\n0.500000 0.758721 0.500000 P\n0.758721 0.500000 0.000000 P\n0.241279 0.500000 0.000000 P\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.117527 0.371557 0.500000 Se\n0.882473 0.628443 0.500000 Se\n0.882473 0.371557 0.500000 Se\n0.117527 0.628443 0.500000 Se\n0.628443 0.117527 0.000000 Se\n0.371557 0.882473 0.000000 Se\n0.628443 0.882473 0.000000 Se\n0.371557 0.117527 0.000000 Se\n0.000000 0.178504 0.348102 Se\n0.000000 0.821496 0.348102 Se\n0.000000 0.178504 0.651898 Se\n0.000000 0.821496 0.651898 Se\n0.821496 0.000000 0.151898 Se\n0.178504 0.000000 0.151898 Se\n0.821496 0.000000 0.848102 Se\n0.178504 0.000000 0.848102 Se\n0.371068 0.151062 0.500000 Se\n0.628932 0.848938 0.500000 Se\n0.628932 0.151062 0.500000 Se\n0.371068 0.848938 0.500000 Se\n0.848938 0.371068 0.000000 Se\n0.151062 0.628932 0.000000 Se\n0.848938 0.628932 0.000000 Se\n0.151062 0.371068 0.000000 Se\n0.500000 0.329497 0.346768 Se\n0.500000 0.670503 0.346768 Se\n0.500000 0.329497 0.653232 Se\n0.500000 0.670503 0.653232 Se\n0.670503 0.500000 0.153232 Se\n0.329497 0.500000 0.153232 Se\n0.670503 0.500000 0.846768 Se\n0.329497 0.500000 0.846768 Se\n",
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"formula_full": "Cs20 P8 Pd2 Se32",
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"spacegroup": 131
},
{
"id": "mp-1216750",
"created_at": "2022-09-04T14:44:50.859274Z",
"structure_string": "Tl1 Cu7 Se4\n1.0\n1.966888 7.418378 0.000000\n-1.966888 7.418378 0.000000\n0.000000 7.342009 7.443718\nTl Cu Se\n1 7 4\ndirect\n0.002946 0.002946 0.998050 Tl\n0.023808 0.023808 0.601890 Cu\n0.976981 0.976981 0.397880 Cu\n0.368123 0.368123 0.651408 Cu\n0.626480 0.626480 0.349219 Cu\n0.680088 0.680088 0.533220 Cu\n0.213142 0.213142 0.116180 Cu\n0.781512 0.781512 0.894160 Cu\n0.248487 0.248487 0.325107 Se\n0.759503 0.759503 0.670429 Se\n0.434206 0.434206 0.814259 Se\n0.563425 0.563425 0.188198 Se\n",
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"formula_full": "Tl1 Cu7 Se4",
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{
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"created_at": "2022-09-04T14:40:24.098700Z",
"structure_string": "K12 Sb4 S12\n1.0\n9.602462 0.000000 0.000000\n0.000000 9.602462 0.000000\n0.000000 0.000000 9.602462\nK Sb S\n12 4 12\ndirect\n0.440391 0.940391 0.559609 K\n0.940391 0.559609 0.440391 K\n0.559609 0.440391 0.940391 K\n0.059609 0.059609 0.059609 K\n0.935610 0.435610 0.064390 K\n0.435610 0.064390 0.935610 K\n0.064390 0.935610 0.435610 K\n0.564390 0.564390 0.564390 K\n0.677427 0.177427 0.322573 K\n0.177427 0.322573 0.677427 K\n0.322573 0.677427 0.177427 K\n0.822573 0.822573 0.822573 K\n0.221509 0.721509 0.778491 Sb\n0.721509 0.778491 0.221509 Sb\n0.778491 0.221509 0.721509 Sb\n0.278491 0.278491 0.278491 Sb\n0.151219 0.966300 0.753946 S\n0.246054 0.651219 0.533700 S\n0.466300 0.746054 0.848781 S\n0.651219 0.533700 0.246054 S\n0.746054 0.848781 0.466300 S\n0.966300 0.753946 0.151219 S\n0.848781 0.466300 0.746054 S\n0.753946 0.151219 0.966300 S\n0.533700 0.246054 0.651219 S\n0.348781 0.033700 0.253946 S\n0.253946 0.348781 0.033700 S\n0.033700 0.253946 0.348781 S\n",
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{
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"structure_string": "Ge1 Te2 Pb1\n1.0\n4.481614 0.000000 0.000000\n0.000000 4.481614 0.000000\n0.000000 0.000000 6.341962\nGe Te Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Pb\n",
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{
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{
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{
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"structure_string": "Li2 Ho2 Sn4\n1.0\n2.171976 -9.628672 0.000000\n2.171976 9.628672 0.000000\n0.000000 0.000000 4.490738\nLi Ho Sn\n2 2 4\ndirect\n0.672617 0.327383 0.750000 Li\n0.327383 0.672617 0.250000 Li\n0.893978 0.106022 0.750000 Ho\n0.106022 0.893978 0.250000 Ho\n0.544786 0.455214 0.750000 Sn\n0.455214 0.544786 0.250000 Sn\n0.251964 0.748036 0.750000 Sn\n0.748036 0.251964 0.250000 Sn\n",
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{
"id": "mp-1100994",
"created_at": "2022-09-04T14:45:36.440782Z",
"structure_string": "Tl1 Cu7 Se4\n1.0\n3.792244 0.160353 1.288432\n1.552161 7.508062 0.471261\n-0.446738 -0.004629 7.578241\nTl Cu Se\n1 7 4\ndirect\n0.997117 0.990375 0.009015 Tl\n0.030162 0.351166 0.600421 Cu\n0.323600 0.897757 0.455302 Cu\n0.346666 0.599803 0.648284 Cu\n0.641051 0.393264 0.355755 Cu\n0.666919 0.124746 0.558104 Cu\n0.751929 0.547404 0.881716 Cu\n0.028575 0.644469 0.383248 Cu\n0.251617 0.185187 0.311164 Se\n0.417525 0.329386 0.830600 Se\n0.610393 0.664573 0.188261 Se\n0.713446 0.817871 0.674128 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl",
"density": 7.3451217759026735,
"density_atomic": 0.05500262909827736,
"volume": 218.17138919957247,
"volume_molar": 10.948823463038076,
"formula_full": "Tl1 Cu7 Se4",
"formula_reduced": "TlCu7Se4",
"formula_anonymous": "AB4C7",
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"energy_uncorrected": -46.54090375,
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"updated_at": "2021-11-28T01:37:10.724000Z",
"spacegroup": 1
},
{
"id": "mp-1094420",
"created_at": "2022-09-04T14:40:18.908578Z",
"structure_string": "Y3 Mg3\n1.0\n1.746524 6.141100 0.000000\n-1.746524 6.141100 0.000000\n0.000000 2.717305 7.855589\nY Mg\n3 3\ndirect\n0.307179 0.307179 0.355168 Y\n0.968560 0.968560 0.585951 Y\n0.289881 0.289881 0.940006 Y\n0.998706 0.998706 0.004456 Mg\n0.601594 0.601594 0.245872 Mg\n0.667413 0.667413 0.701881 Mg\n",
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"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.3467935786318748,
"density_atomic": 0.03560588412179639,
"volume": 168.51147353835987,
"volume_molar": 16.913330222050305,
"formula_full": "Y3 Mg3",
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"formula_anonymous": "AB",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.215082700000004,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.819000Z",
"spacegroup": 8
},
{
"id": "mp-1218916",
"created_at": "2022-09-04T14:39:44.963825Z",
"structure_string": "Sn1 Sb1\n1.0\n3.681824 -2.545606 0.000000\n3.681824 2.545606 0.000000\n1.921798 0.000000 4.042602\nSn Sb\n1 1\ndirect\n0.356740 0.356740 0.356740 Sn\n0.643260 0.643260 0.643260 Sb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Sb-Sn",
"density": 5.269444180630255,
"density_atomic": 0.026392759673709503,
"volume": 75.77835833485237,
"volume_molar": 22.81739702271001,
"formula_full": "Sn1 Sb1",
"formula_reduced": "SnSb",
"formula_anonymous": "AB",
"energy": -8.07185627,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -7.87985627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.505000Z",
"spacegroup": 160
},
{
"id": "mp-1221510",
"created_at": "2022-09-04T14:46:28.573279Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n16.700715 -2.043617 0.000000\n16.700715 2.043617 0.000000\n16.450643 0.000000 3.530803\nMn Zn Se\n1 4 5\ndirect\n0.649848 0.649848 0.649848 Mn\n0.050238 0.050238 0.050238 Zn\n0.449999 0.449999 0.449999 Zn\n0.850001 0.850001 0.850001 Zn\n0.249744 0.249744 0.249744 Zn\n0.000820 0.000820 0.000820 Se\n0.400050 0.400050 0.400050 Se\n0.800024 0.800024 0.800024 Se\n0.199913 0.199913 0.199913 Se\n0.599363 0.599363 0.599363 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"Se"
],
"chemical_system": "Mn-Se-Zn",
"density": 4.901274869178197,
"density_atomic": 0.0414917684772177,
"volume": 241.0116600715826,
"volume_molar": 14.514061417523424,
"formula_full": "Mn1 Zn4 Se5",
"formula_reduced": "MnZn4Se5",
"formula_anonymous": "AB4C5",
"energy": -40.36004587,
"energy_per_atom": -4.036004587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -38.00004587,
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"updated_at": "2021-11-28T01:37:33.795000Z",
"spacegroup": 160
}
]
}