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{
"id": "mp-21482",
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{
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{
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"created_at": "2022-09-04T14:39:36.835302Z",
"structure_string": "Re2 Pt2 N8 Cl12\n1.0\n5.379375 -5.641409 0.000000\n5.379375 5.641409 0.000000\n0.000000 0.000000 10.000413\nRe Pt N Cl\n2 2 8 12\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.018917 0.782315 0.420654 N\n0.217685 0.981083 0.579346 N\n0.717685 0.481083 0.920654 N\n0.518917 0.282315 0.079346 N\n0.981083 0.217685 0.579346 N\n0.782315 0.018917 0.420654 N\n0.282315 0.518917 0.079346 N\n0.481083 0.717685 0.920654 N\n0.681433 0.681433 0.621440 Cl\n0.318567 0.318567 0.378560 Cl\n0.818567 0.818567 0.121440 Cl\n0.181433 0.181433 0.878560 Cl\n0.565055 0.276627 0.636536 Cl\n0.723373 0.434945 0.363464 Cl\n0.223373 0.934945 0.136536 Cl\n0.065055 0.776627 0.863464 Cl\n0.434945 0.723373 0.363464 Cl\n0.276627 0.565055 0.636536 Cl\n0.776627 0.065055 0.863464 Cl\n0.934945 0.223373 0.136536 Cl\n",
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{
"id": "mp-1040",
"created_at": "2022-09-04T14:48:03.280877Z",
"structure_string": "Rb2 Cd26\n1.0\n0.000000 7.074506 7.074506\n7.074506 0.000000 7.074506\n7.074506 7.074506 0.000000\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.441039 0.198820 0.801180 Cd\n0.941039 0.698820 0.058961 Cd\n0.698820 0.941039 0.301180 Cd\n0.301180 0.698820 0.941039 Cd\n0.941039 0.058961 0.301180 Cd\n0.698820 0.058961 0.941039 Cd\n0.301180 0.941039 0.058961 Cd\n0.801180 0.441039 0.198820 Cd\n0.198820 0.801180 0.441039 Cd\n0.441039 0.558961 0.198820 Cd\n0.441039 0.801180 0.558961 Cd\n0.198820 0.558961 0.801180 Cd\n0.558961 0.441039 0.801180 Cd\n0.558961 0.198820 0.441039 Cd\n0.801180 0.198820 0.558961 Cd\n0.058961 0.941039 0.698820 Cd\n0.058961 0.301180 0.941039 Cd\n0.941039 0.301180 0.698820 Cd\n0.058961 0.698820 0.301180 Cd\n0.301180 0.058961 0.698820 Cd\n0.698820 0.301180 0.058961 Cd\n0.198820 0.441039 0.558961 Cd\n0.801180 0.558961 0.441039 Cd\n0.558961 0.801180 0.198820 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
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"volume": 708.1387392365872,
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"formula_full": "Rb2 Cd26",
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{
"id": "mp-782",
"created_at": "2022-09-04T14:43:17.917290Z",
"structure_string": "Te2 Pd1\n1.0\n2.058166 -3.564848 0.000000\n2.058166 3.564848 0.000000\n0.000000 0.000000 5.170725\nTe Pd\n2 1\ndirect\n0.333333 0.666667 0.262968 Te\n0.666667 0.333333 0.737032 Te\n0.000000 0.000000 0.000000 Pd\n",
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"density": 7.9140481154046425,
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"formula_full": "Te2 Pd1",
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"updated_at": "2021-11-28T01:36:14.603000Z",
"spacegroup": 164
},
{
"id": "mp-1197452",
"created_at": "2022-09-04T14:43:06.624678Z",
"structure_string": "Ni4 P4 C20 O8\n1.0\n0.662994 0.000000 7.098915\n10.536678 0.000000 0.164614\n0.000000 12.190615 0.000000\nNi P C O\n4 4 20 8\ndirect\n0.444661 0.238122 0.552432 Ni\n0.944661 0.738122 0.947568 Ni\n0.555339 0.761878 0.447568 Ni\n0.055339 0.261878 0.052432 Ni\n0.455331 0.449460 0.762766 P\n0.955331 0.949460 0.737234 P\n0.544669 0.550540 0.237234 P\n0.044669 0.050540 0.262766 P\n0.426389 0.369065 0.638691 C\n0.926389 0.869065 0.861309 C\n0.573611 0.630935 0.361309 C\n0.073611 0.130935 0.138691 C\n0.666882 0.342450 0.832436 C\n0.166882 0.842450 0.667564 C\n0.333118 0.657550 0.167564 C\n0.833118 0.157550 0.332436 C\n0.736424 0.414559 0.752716 C\n0.236424 0.914559 0.747284 C\n0.263576 0.585441 0.247284 C\n0.763576 0.085441 0.252716 C\n0.684398 0.540313 0.735958 C\n0.184398 0.040313 0.764042 C\n0.315602 0.459687 0.264042 C\n0.815602 0.959687 0.235958 C\n0.584026 0.990781 0.540004 C\n0.084026 0.490781 0.959996 C\n0.415974 0.009219 0.459996 C\n0.915974 0.509219 0.040004 C\n0.623102 0.089281 0.591137 O\n0.123102 0.589281 0.908863 O\n0.376898 0.910719 0.408863 O\n0.876898 0.410719 0.091137 O\n0.330354 0.120669 0.451429 O\n0.830354 0.620669 0.048571 O\n0.669646 0.879331 0.548571 O\n0.169646 0.379331 0.951429 O\n",
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"formula_full": "Ni4 P4 C20 O8",
"formula_reduced": "NiPC5O2",
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"spacegroup": 14
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{
"id": "mp-1022658",
"created_at": "2022-09-04T14:43:06.726419Z",
"structure_string": "Sr2 Mg12 Zn2\n1.0\n5.123369 0.000000 0.000000\n0.000000 6.760170 0.000000\n0.000000 0.000000 11.684003\nSr Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.174424 Sr\n0.500000 0.000000 0.674424 Sr\n0.000000 0.230314 0.072073 Mg\n0.000000 0.769686 0.072073 Mg\n0.000000 0.500000 0.830781 Mg\n0.500000 0.239894 0.920848 Mg\n0.500000 0.760106 0.920848 Mg\n0.500000 0.500000 0.662490 Mg\n0.000000 0.730314 0.572073 Mg\n0.000000 0.269686 0.572073 Mg\n0.000000 0.000000 0.330781 Mg\n0.500000 0.739894 0.420848 Mg\n0.500000 0.260106 0.420848 Mg\n0.500000 0.000000 0.162490 Mg\n0.000000 0.500000 0.346464 Zn\n0.000000 0.000000 0.846464 Zn\n",
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"formula_full": "Sr2 Mg12 Zn2",
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{
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"structure_string": "Zn8 Sb8\n1.0\n6.283872 0.000000 0.000000\n0.000000 7.822845 0.000000\n0.000000 0.000000 8.232346\nZn Sb\n8 8\ndirect\n0.459713 0.106411 0.872682 Zn\n0.959713 0.393589 0.127318 Zn\n0.540287 0.606411 0.627318 Zn\n0.040287 0.893589 0.372682 Zn\n0.540287 0.893589 0.127318 Zn\n0.040287 0.606411 0.872682 Zn\n0.459713 0.393589 0.372682 Zn\n0.959713 0.106411 0.627318 Zn\n0.141848 0.082681 0.109309 Sb\n0.641848 0.417319 0.890691 Sb\n0.858152 0.582681 0.390691 Sb\n0.358152 0.917319 0.609309 Sb\n0.858152 0.917319 0.890691 Sb\n0.358152 0.582681 0.109309 Sb\n0.141848 0.417319 0.609309 Sb\n0.641848 0.082681 0.390691 Sb\n",
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"formula_full": "Zn8 Sb8",
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{
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"structure_string": "Li3 In1 Cl6\n1.0\n0.000000 5.019447 5.019447\n5.019447 0.000000 5.019447\n5.019447 5.019447 0.000000\nLi In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.749349 0.250651 0.250651 Cl\n0.250651 0.250651 0.749349 Cl\n0.250651 0.749349 0.749349 Cl\n0.250651 0.749349 0.250651 Cl\n0.749349 0.250651 0.749349 Cl\n0.749349 0.749349 0.250651 Cl\n",
"nsites": 10,
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"volume": 252.92841028342892,
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"formula_full": "Li3 In1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1191015",
"created_at": "2022-09-04T14:48:21.361691Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n4.776692 -8.273473 0.000000\n4.776692 8.273473 0.000000\n0.000000 0.000000 7.680409\nLi Nd Sn\n8 8 8\ndirect\n0.166539 0.333078 0.288334 Li\n0.166539 0.833461 0.288334 Li\n0.666922 0.833461 0.288334 Li\n0.833461 0.666922 0.788334 Li\n0.833461 0.166539 0.788334 Li\n0.333078 0.166539 0.788334 Li\n0.333333 0.666667 0.660832 Li\n0.666667 0.333333 0.160832 Li\n0.512987 0.025975 0.495554 Nd\n0.512987 0.487013 0.495554 Nd\n0.974025 0.487013 0.495554 Nd\n0.487013 0.974025 0.995554 Nd\n0.487013 0.512987 0.995554 Nd\n0.025975 0.512987 0.995554 Nd\n0.000000 0.000000 0.502906 Nd\n0.000000 0.000000 0.002906 Nd\n0.167309 0.334619 0.728693 Sn\n0.167309 0.832691 0.728693 Sn\n0.665381 0.832691 0.728693 Sn\n0.832691 0.665381 0.228693 Sn\n0.832691 0.167309 0.228693 Sn\n0.334619 0.167309 0.228693 Sn\n0.333333 0.666667 0.269506 Sn\n0.666667 0.333333 0.769506 Sn\n",
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{
"id": "mp-989388",
"created_at": "2022-09-04T14:39:33.787792Z",
"structure_string": "Rb2 S1 Cl6 F1\n1.0\n0.000000 5.019538 5.019538\n5.019538 0.000000 5.019538\n5.019538 5.019538 0.000000\nRb S Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n0.229588 0.770412 0.770412 Cl\n0.229588 0.770412 0.229588 Cl\n0.770412 0.229588 0.770412 Cl\n0.770412 0.770412 0.229588 Cl\n0.229588 0.229588 0.770412 Cl\n0.770412 0.229588 0.229588 Cl\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-1209696",
"created_at": "2022-09-04T14:42:15.975011Z",
"structure_string": "Sm12 Co6 Pb1\n1.0\n-4.934477 4.934477 4.934477\n4.934477 -4.934477 4.934477\n4.934477 4.934477 -4.934477\nSm Co Pb\n12 6 1\ndirect\n0.806699 0.693334 0.500033 Sm\n0.193301 0.306666 0.499967 Sm\n0.193301 0.693334 0.886636 Sm\n0.806699 0.306666 0.113364 Sm\n0.693334 0.500033 0.806699 Sm\n0.306666 0.499967 0.193301 Sm\n0.693334 0.886636 0.193301 Sm\n0.306666 0.113364 0.806699 Sm\n0.500033 0.806699 0.693334 Sm\n0.499967 0.193301 0.306666 Sm\n0.113364 0.806699 0.306666 Sm\n0.886636 0.193301 0.693334 Sm\n0.887847 0.387847 0.500000 Co\n0.112153 0.612153 0.500000 Co\n0.387847 0.500000 0.887847 Co\n0.612153 0.500000 0.112153 Co\n0.500000 0.887847 0.387847 Co\n0.500000 0.112153 0.612153 Co\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Pb"
],
"chemical_system": "Co-Pb-Sm",
"density": 8.17181915954668,
"density_atomic": 0.039533951262175494,
"volume": 480.59957058171517,
"volume_molar": 15.232832964413914,
"formula_full": "Sm12 Co6 Pb1",
"formula_reduced": "Sm12Co6Pb",
"formula_anonymous": "AB6C12",
"energy": -106.70961198,
"energy_per_atom": -5.616295367368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.70961198,
"band_gap": 0.0068999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.461000Z",
"spacegroup": 204
}
]
}