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{
"id": "mp-510687",
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{
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{
"id": "mp-1079457",
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"formula_full": "Cu1 Br2 N6",
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{
"id": "mp-23076",
"created_at": "2022-09-04T14:40:55.201844Z",
"structure_string": "Rb8 Co4 Cl16\n1.0\n7.342041 0.000000 0.000000\n0.000000 9.451278 0.000000\n0.000000 0.000000 13.032267\nRb Co Cl\n8 4 16\ndirect\n0.250000 0.367329 0.084968 Rb\n0.750000 0.632671 0.915032 Rb\n0.250000 0.867329 0.415032 Rb\n0.750000 0.132671 0.584968 Rb\n0.250000 0.017171 0.826392 Rb\n0.750000 0.982829 0.173608 Rb\n0.250000 0.517171 0.673608 Rb\n0.750000 0.482829 0.326392 Rb\n0.250000 0.770349 0.076010 Co\n0.750000 0.229651 0.923990 Co\n0.250000 0.270349 0.423990 Co\n0.750000 0.729651 0.576010 Co\n0.999838 0.321120 0.848838 Cl\n0.499838 0.678880 0.151162 Cl\n0.500162 0.821120 0.651162 Cl\n0.000162 0.178880 0.348838 Cl\n0.000162 0.678880 0.151162 Cl\n0.500162 0.321120 0.848838 Cl\n0.499838 0.178880 0.348838 Cl\n0.999838 0.821120 0.651162 Cl\n0.250000 0.686151 0.913234 Cl\n0.750000 0.313849 0.086766 Cl\n0.250000 0.186151 0.586766 Cl\n0.750000 0.813849 0.413234 Cl\n0.750000 0.491784 0.587965 Cl\n0.250000 0.508216 0.412035 Cl\n0.750000 0.991784 0.912035 Cl\n0.250000 0.008216 0.087965 Cl\n",
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{
"id": "mp-569168",
"created_at": "2022-09-04T14:41:10.301333Z",
"structure_string": "Ba12 Na2 Cu6 Te28\n1.0\n7.164207 -12.408770 0.000000\n7.164207 12.408770 0.000000\n0.000000 0.000000 9.135616\nBa Na Cu Te\n12 2 6 28\ndirect\n0.243528 0.792278 0.250000 Ba\n0.451249 0.243528 0.750000 Ba\n0.548751 0.792278 0.750000 Ba\n0.792278 0.548751 0.750000 Ba\n0.756472 0.548751 0.250000 Ba\n0.243528 0.451249 0.750000 Ba\n0.792278 0.243528 0.250000 Ba\n0.756472 0.207722 0.750000 Ba\n0.207722 0.451249 0.250000 Ba\n0.207722 0.756472 0.750000 Ba\n0.548751 0.756472 0.250000 Ba\n0.451249 0.207722 0.250000 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.807669 0.000000 0.250000 Cu\n0.807669 0.807669 0.750000 Cu\n0.000000 0.807669 0.250000 Cu\n0.192331 0.000000 0.750000 Cu\n0.192331 0.192331 0.250000 Cu\n0.000000 0.192331 0.750000 Cu\n0.171941 0.000000 0.250000 Te\n0.333333 0.666667 0.000000 Te\n0.000000 0.318133 0.526073 Te\n0.828059 0.000000 0.750000 Te\n0.681867 0.681867 0.973927 Te\n0.318133 0.000000 0.973927 Te\n0.000000 0.171941 0.250000 Te\n0.000000 0.681867 0.473927 Te\n0.000000 0.681867 0.026073 Te\n0.000000 0.467623 0.750000 Te\n0.318133 0.318133 0.026073 Te\n0.828059 0.828059 0.250000 Te\n0.467623 0.000000 0.750000 Te\n0.681867 0.000000 0.026073 Te\n0.666667 0.333333 0.500000 Te\n0.666667 0.333333 0.000000 Te\n0.681867 0.000000 0.473927 Te\n0.532377 0.532377 0.750000 Te\n0.467623 0.467623 0.250000 Te\n0.318133 0.000000 0.526073 Te\n0.681867 0.681867 0.526073 Te\n0.000000 0.318133 0.973927 Te\n0.333333 0.666667 0.500000 Te\n0.318133 0.318133 0.473927 Te\n0.000000 0.532377 0.250000 Te\n0.532377 0.000000 0.250000 Te\n0.000000 0.828059 0.750000 Te\n0.171941 0.171941 0.750000 Te\n",
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"density": 5.774009837235861,
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"volume": 1624.2941968429507,
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"formula_full": "Ba12 Na2 Cu6 Te28",
"formula_reduced": "Ba6NaCu3Te14",
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{
"id": "mp-1204351",
"created_at": "2022-09-04T14:43:42.780452Z",
"structure_string": "Fe4 N12 Cl20\n1.0\n8.728168 0.000000 0.000000\n0.000000 8.753668 0.000000\n0.000000 0.000000 14.785456\nFe N Cl\n4 12 20\ndirect\n0.250000 0.810740 0.388423 Fe\n0.250000 0.310740 0.111577 Fe\n0.750000 0.189260 0.611577 Fe\n0.750000 0.689260 0.888423 Fe\n0.250000 0.040838 0.861473 N\n0.250000 0.540838 0.638527 N\n0.750000 0.959162 0.138527 N\n0.750000 0.459162 0.361473 N\n0.118077 0.799855 0.693662 N\n0.381923 0.299855 0.806338 N\n0.618077 0.200145 0.306338 N\n0.881923 0.700145 0.193662 N\n0.881923 0.200145 0.306338 N\n0.618077 0.700145 0.193662 N\n0.381923 0.799855 0.693662 N\n0.118077 0.299855 0.806338 N\n0.250000 0.812295 0.244479 Cl\n0.250000 0.312295 0.255521 Cl\n0.750000 0.187705 0.755521 Cl\n0.750000 0.687705 0.744479 Cl\n0.250000 0.496921 0.019710 Cl\n0.250000 0.996921 0.480290 Cl\n0.750000 0.503079 0.980290 Cl\n0.750000 0.003079 0.519710 Cl\n0.250000 0.696871 0.671886 Cl\n0.250000 0.196871 0.828114 Cl\n0.750000 0.303129 0.328114 Cl\n0.750000 0.803129 0.171886 Cl\n0.033960 0.710915 0.417200 Cl\n0.466040 0.210915 0.082800 Cl\n0.533960 0.289085 0.582800 Cl\n0.966040 0.789085 0.917200 Cl\n0.966040 0.289085 0.582800 Cl\n0.533960 0.789085 0.917200 Cl\n0.466040 0.710915 0.417200 Cl\n0.033960 0.210915 0.082800 Cl\n",
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{
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"structure_string": "Ba1 Mg2 P2\n1.0\n2.195302 -3.802374 0.000000\n2.195302 3.802374 0.000000\n0.000000 0.000000 7.620548\nBa Mg P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.376927 Mg\n0.333333 0.666667 0.623073 Mg\n0.666667 0.333333 0.723244 P\n0.333333 0.666667 0.276756 P\n",
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{
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"created_at": "2022-09-04T14:48:14.622225Z",
"structure_string": "Tc1 Ag3\n1.0\n-2.128696 2.128696 3.879988\n2.128696 -2.128696 3.879988\n2.128696 2.128696 -3.879988\nTc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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{
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"structure_string": "Li4 In4 Ge2 Se12\n1.0\n3.809416 6.488421 0.000000\n-3.809416 6.488421 0.000000\n0.000000 4.348498 12.129789\nLi In Ge Se\n4 4 2 12\ndirect\n0.014154 0.404150 0.841379 Li\n0.404150 0.014154 0.341379 Li\n0.603373 0.401178 0.496521 Li\n0.401178 0.603373 0.996521 Li\n0.930579 0.110704 0.188321 In\n0.110704 0.930579 0.688321 In\n0.914940 0.773192 0.492390 In\n0.773192 0.914940 0.992390 In\n0.005746 0.543144 0.247331 Ge\n0.543144 0.005746 0.747331 Ge\n0.770767 0.259817 0.006816 Se\n0.259817 0.770767 0.506816 Se\n0.121009 0.671706 0.878633 Se\n0.671706 0.121009 0.378633 Se\n0.215562 0.719072 0.194112 Se\n0.719072 0.215562 0.694112 Se\n0.678413 0.726714 0.194822 Se\n0.726714 0.678413 0.694822 Se\n0.211394 0.240728 0.167294 Se\n0.240728 0.211394 0.667294 Se\n0.959924 0.436014 0.441130 Se\n0.436014 0.959924 0.941130 Se\n",
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{
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"structure_string": "Cu1 Pb2 S2 Cl2\n1.0\n-2.250027 2.250027 8.100972\n2.250027 -2.250027 8.100972\n2.250027 2.250027 -8.100972\nCu Pb S Cl\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.336645 0.336645 0.000000 Pb\n0.663355 0.663355 0.000000 Pb\n0.168617 0.168617 0.000000 S\n0.831383 0.831383 0.000000 S\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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"formula_full": "Cu1 Pb2 S2 Cl2",
"formula_reduced": "CuPb2(SCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -28.83976923,
"energy_per_atom": -4.119967032857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.60576923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.331000Z",
"spacegroup": 139
},
{
"id": "mp-643273",
"created_at": "2022-09-04T14:44:03.701289Z",
"structure_string": "Na1 H2 Pd3\n1.0\n2.856953 -4.340735 0.000000\n2.856953 4.340735 0.000000\n0.000000 0.000000 2.850202\nNa H Pd\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Na\n0.214207 0.785793 0.000000 H\n0.785793 0.214207 0.000000 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"H",
"Pd"
],
"chemical_system": "H-Na-Pd",
"density": 8.086689785887728,
"density_atomic": 0.08487489406814087,
"volume": 70.69228263404919,
"volume_molar": 7.095314611132463,
"formula_full": "Na1 H2 Pd3",
"formula_reduced": "NaH2Pd3",
"formula_anonymous": "AB2C3",
"energy": -24.71894036,
"energy_per_atom": -4.119823393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.71894036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.002000Z",
"spacegroup": 65
}
]
}