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{
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{
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"structure_string": "Pr2 Ga12\n1.0\n6.098785 0.000000 0.000000\n0.000000 6.098785 0.000000\n0.000000 0.000000 7.687219\nPr Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.162735 Ga\n0.000000 0.000000 0.162735 Ga\n0.000000 0.000000 0.837265 Ga\n0.500000 0.500000 0.837265 Ga\n0.802754 0.697246 0.348770 Ga\n0.302754 0.802754 0.348770 Ga\n0.697246 0.197246 0.348770 Ga\n0.197246 0.302754 0.348770 Ga\n0.697246 0.802754 0.651230 Ga\n0.197246 0.697246 0.651230 Ga\n0.802754 0.302754 0.651230 Ga\n0.302754 0.197246 0.651230 Ga\n",
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.32794083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7200798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.555000Z",
"spacegroup": 33
},
{
"id": "mp-1219339",
"created_at": "2022-09-04T14:41:28.322761Z",
"structure_string": "Si13 Rh20\n1.0\n5.999299 -10.391090 0.000000\n5.999299 10.391090 0.000000\n0.000000 0.000000 3.634048\nSi Rh\n13 20\ndirect\n0.165609 0.549712 0.250079 Si\n0.450288 0.615897 0.250079 Si\n0.384103 0.834391 0.250079 Si\n0.834391 0.450288 0.749921 Si\n0.549712 0.384103 0.749921 Si\n0.615897 0.165609 0.749921 Si\n0.000000 0.000000 0.000000 Si\n0.107367 0.769053 0.247726 Si\n0.230947 0.338314 0.247726 Si\n0.661686 0.892633 0.247726 Si\n0.892633 0.230947 0.752274 Si\n0.769053 0.661686 0.752274 Si\n0.338314 0.107367 0.752274 Si\n0.666667 0.333333 0.248798 Rh\n0.333333 0.666667 0.751202 Rh\n0.816045 0.812047 0.246948 Rh\n0.187953 0.003998 0.246948 Rh\n0.996002 0.183955 0.246948 Rh\n0.183955 0.187953 0.753052 Rh\n0.812047 0.996002 0.753052 Rh\n0.003998 0.816045 0.753052 Rh\n0.871297 0.600143 0.252394 Rh\n0.399857 0.271153 0.252394 Rh\n0.728847 0.128703 0.252394 Rh\n0.128703 0.399857 0.747606 Rh\n0.600143 0.728847 0.747606 Rh\n0.271153 0.871297 0.747606 Rh\n0.928877 0.390325 0.250899 Rh\n0.609675 0.538552 0.250899 Rh\n0.461448 0.071123 0.250899 Rh\n0.071123 0.609675 0.749101 Rh\n0.390325 0.461448 0.749101 Rh\n0.538552 0.928877 0.749101 Rh\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Si",
"Rh"
],
"chemical_system": "Rh-Si",
"density": 8.880960579587397,
"density_atomic": 0.07283358230031271,
"volume": 453.087696056635,
"volume_molar": 8.268357219021675,
"formula_full": "Si13 Rh20",
"formula_reduced": "Si13Rh20",
"formula_anonymous": "A13B20",
"energy": -242.41966872,
"energy_per_atom": -7.346050567272727,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -242.41966872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.920000Z",
"spacegroup": 147
}
]
}