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{
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{
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{
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"structure_string": "K12 S12 N4 O44\n1.0\n5.844393 0.000000 0.000000\n0.000000 11.504934 0.000000\n0.000000 0.000000 18.359313\nK S N O\n12 12 4 44\ndirect\n0.250000 0.389047 0.994544 K\n0.250000 0.889047 0.505456 K\n0.750000 0.610953 0.005456 K\n0.750000 0.110953 0.494544 K\n0.250000 0.118278 0.320057 K\n0.250000 0.618278 0.179943 K\n0.750000 0.881722 0.679943 K\n0.750000 0.381722 0.820057 K\n0.750000 0.474781 0.587180 K\n0.750000 0.974781 0.912820 K\n0.250000 0.525219 0.412820 K\n0.250000 0.025219 0.087180 K\n0.250000 0.366074 0.666606 S\n0.250000 0.866074 0.833394 S\n0.750000 0.633926 0.333394 S\n0.750000 0.133926 0.166606 S\n0.250000 0.101761 0.642195 S\n0.250000 0.601761 0.857805 S\n0.750000 0.898239 0.357805 S\n0.750000 0.398239 0.142195 S\n0.250000 0.267033 0.515230 S\n0.250000 0.767033 0.984770 S\n0.750000 0.732967 0.484770 S\n0.750000 0.232967 0.015230 S\n0.250000 0.243520 0.607379 N\n0.250000 0.743520 0.892621 N\n0.750000 0.756480 0.392621 N\n0.750000 0.256480 0.107379 N\n0.250000 0.255949 0.861073 O\n0.250000 0.755949 0.638927 O\n0.750000 0.744051 0.138927 O\n0.750000 0.244051 0.361073 O\n0.250000 0.369088 0.283032 O\n0.250000 0.869088 0.216968 O\n0.750000 0.630912 0.716968 O\n0.750000 0.130912 0.783032 O\n0.250000 0.462774 0.615371 O\n0.250000 0.962774 0.884629 O\n0.750000 0.537226 0.384629 O\n0.750000 0.037226 0.115371 O\n0.038777 0.354548 0.708033 O\n0.461223 0.854548 0.791967 O\n0.538777 0.645452 0.291967 O\n0.961223 0.145452 0.208033 O\n0.961223 0.645452 0.291967 O\n0.538777 0.145452 0.208033 O\n0.461223 0.354548 0.708033 O\n0.038777 0.854548 0.791967 O\n0.250000 0.118153 0.720036 O\n0.250000 0.618153 0.779964 O\n0.750000 0.881847 0.279964 O\n0.750000 0.381847 0.220036 O\n0.041570 0.047986 0.612273 O\n0.458430 0.547986 0.887727 O\n0.541570 0.952014 0.387727 O\n0.958430 0.452014 0.112273 O\n0.958430 0.952014 0.387727 O\n0.541570 0.452014 0.112273 O\n0.458430 0.047986 0.612273 O\n0.041570 0.547986 0.887727 O\n0.250000 0.150140 0.483145 O\n0.250000 0.650140 0.016855 O\n0.750000 0.849860 0.516855 O\n0.750000 0.349860 0.983145 O\n0.039523 0.331361 0.498667 O\n0.460477 0.831361 0.001333 O\n0.539523 0.668639 0.501333 O\n0.960477 0.168639 0.998667 O\n0.960477 0.668639 0.501333 O\n0.539523 0.168639 0.998667 O\n0.460477 0.331361 0.498667 O\n0.039523 0.831361 0.001333 O\n",
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{
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"structure_string": "Sm12 Ge24 Pt16\n1.0\n4.414396 0.000000 0.000000\n0.000000 8.869259 0.000000\n0.000000 0.000000 26.401103\nSm Ge Pt\n12 24 16\ndirect\n0.250000 0.113488 0.592252 Sm\n0.750000 0.125706 0.280106 Sm\n0.750000 0.613488 0.907748 Sm\n0.750000 0.364651 0.407180 Sm\n0.750000 0.886512 0.407748 Sm\n0.750000 0.374294 0.780106 Sm\n0.750000 0.135349 0.907180 Sm\n0.250000 0.635349 0.592820 Sm\n0.250000 0.386512 0.092252 Sm\n0.250000 0.874294 0.719894 Sm\n0.250000 0.625706 0.219894 Sm\n0.250000 0.864651 0.092820 Sm\n0.750000 0.022178 0.784269 Ge\n0.750000 0.625890 0.138545 Ge\n0.250000 0.374110 0.861455 Ge\n0.250000 0.627322 0.997359 Ge\n0.250000 0.273122 0.215448 Ge\n0.250000 0.522178 0.715731 Ge\n0.750000 0.726878 0.784552 Ge\n0.750000 0.372678 0.002641 Ge\n0.750000 0.126390 0.142064 Ge\n0.250000 0.226878 0.715448 Ge\n0.750000 0.773122 0.284552 Ge\n0.250000 0.626390 0.357936 Ge\n0.750000 0.477822 0.284269 Ge\n0.750000 0.874110 0.638545 Ge\n0.250000 0.121944 0.001420 Ge\n0.250000 0.378056 0.501420 Ge\n0.250000 0.125890 0.361455 Ge\n0.750000 0.878056 0.998580 Ge\n0.250000 0.977822 0.215731 Ge\n0.750000 0.127322 0.502641 Ge\n0.750000 0.373610 0.642064 Ge\n0.750000 0.621944 0.498580 Ge\n0.250000 0.873610 0.857936 Ge\n0.250000 0.872678 0.497359 Ge\n0.750000 0.376992 0.187741 Pt\n0.250000 0.375110 0.312306 Pt\n0.750000 0.870783 0.544466 Pt\n0.750000 0.123008 0.687741 Pt\n0.250000 0.876992 0.312259 Pt\n0.750000 0.121614 0.049674 Pt\n0.250000 0.621614 0.450326 Pt\n0.250000 0.124890 0.812306 Pt\n0.250000 0.370783 0.955534 Pt\n0.750000 0.629217 0.044466 Pt\n0.750000 0.378386 0.549674 Pt\n0.250000 0.878386 0.950326 Pt\n0.250000 0.129217 0.455534 Pt\n0.750000 0.624890 0.687694 Pt\n0.250000 0.623008 0.812259 Pt\n0.750000 0.875110 0.187694 Pt\n",
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"elements": [
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],
"chemical_system": "Ge-Pt-Sm",
"density": 10.713482866219566,
"density_atomic": 0.050306331141872704,
"volume": 1033.6671114685516,
"volume_molar": 11.9709400850889,
"formula_full": "Sm12 Ge24 Pt16",
"formula_reduced": "Sm3(Ge3Pt2)2",
"formula_anonymous": "A3B4C6",
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"is_stable": null,
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"energy_uncorrected": -311.86247361,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.488000Z",
"spacegroup": 62
},
{
"id": "mp-978984",
"created_at": "2022-09-04T14:47:56.606155Z",
"structure_string": "Tm1 Mg1 Pt2\n1.0\n0.000000 3.338045 3.338045\n3.338045 0.000000 3.338045\n3.338045 3.338045 0.000000\nTm Mg Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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"Mg",
"Pt"
],
"chemical_system": "Mg-Pt-Tm",
"density": 13.023098716558039,
"density_atomic": 0.0537716588244362,
"volume": 74.38862939043689,
"volume_molar": 11.199469928317098,
"formula_full": "Tm1 Mg1 Pt2",
"formula_reduced": "TmMgPt2",
"formula_anonymous": "ABC2",
"energy": -22.46159764,
"energy_per_atom": -5.61539941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.46159764,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0032933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.887000Z",
"spacegroup": 225
},
{
"id": "mp-1093571",
"created_at": "2022-09-04T14:47:56.948119Z",
"structure_string": "Ca1 Ag1 Au2\n1.0\n-5.370069 6.135511 8.666861\n5.370069 -6.135511 8.666861\n5.370069 6.135511 -8.666861\nCa Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ag\n0.000000 0.249483 0.249483 Au\n0.000000 0.750517 0.750517 Au\n",
"nsites": 4,
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"elements": [
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"Ag",
"Au"
],
"chemical_system": "Ag-Au-Ca",
"density": 0.7877696796389828,
"density_atomic": 0.003501930829394722,
"volume": 1142.2270155722535,
"volume_molar": 171.9662966912706,
"formula_full": "Ca1 Ag1 Au2",
"formula_reduced": "CaAgAu2",
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"energy": -8.45292164,
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"total_magnetization": 6.16e-05,
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"updated_at": "2021-11-28T01:38:19.962000Z",
"spacegroup": 71
}
]
}