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{
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{
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{
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},
{
"id": "mp-1226726",
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{
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"density": 9.073278864219391,
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},
{
"id": "mp-1226716",
"created_at": "2022-09-04T14:42:02.581837Z",
"structure_string": "Cd1 Ag1\n1.0\n1.701778 -2.414078 0.000000\n1.701778 2.414078 0.000000\n0.000000 0.000000 4.790232\nCd Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
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"elements": [
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"chemical_system": "Ag-Cd",
"density": 9.293554316663222,
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"volume": 39.35870009427415,
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"formula_full": "Cd1 Ag1",
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"energy": -3.7948551,
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"updated_at": "2021-11-28T01:35:40.184000Z",
"spacegroup": 65
},
{
"id": "mp-1183647",
"created_at": "2022-09-04T14:48:15.050666Z",
"structure_string": "Cd1 Ag3\n1.0\n-2.093067 2.093067 4.262330\n2.093067 -2.093067 4.262330\n2.093067 2.093067 -4.262330\nCd Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\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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{
"id": "mp-728890",
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"structure_string": "Cu2 Ag2 C6 S6 N14\n1.0\n10.607692 6.107507 0.000000\n-10.607692 6.107507 0.000000\n0.000000 1.692050 5.217494\nCu Ag C S N\n2 2 6 6 14\ndirect\n0.607861 0.392139 0.000000 Cu\n0.392139 0.607861 0.000000 Cu\n0.110086 0.889914 0.000000 Ag\n0.889914 0.110086 0.000000 Ag\n0.725871 0.725871 0.515479 C\n0.274129 0.274129 0.484521 C\n0.888221 0.600797 0.994959 C\n0.600797 0.888221 0.994959 C\n0.111779 0.399203 0.005041 C\n0.399203 0.111779 0.005041 C\n0.853893 0.853893 0.364605 S\n0.146107 0.146107 0.635395 S\n0.003840 0.735149 0.768814 S\n0.735149 0.003840 0.768814 S\n0.996160 0.264851 0.231186 S\n0.264851 0.996160 0.231186 S\n0.620231 0.620231 0.696707 N\n0.379769 0.379769 0.303293 N\n0.799028 0.500226 0.135244 N\n0.500226 0.799028 0.135244 N\n0.200972 0.499774 0.864756 N\n0.499774 0.200972 0.864756 N\n0.706129 0.230079 0.097813 N\n0.230079 0.706129 0.097813 N\n0.293871 0.769921 0.902187 N\n0.769921 0.293871 0.902187 N\n0.462623 0.345896 0.250966 N\n0.345896 0.462623 0.250966 N\n0.537377 0.654104 0.749034 N\n0.654104 0.537377 0.749034 N\n",
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{
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"structure_string": "Rb2 Cu2 Ag4 C8 N8\n1.0\n7.812110 0.000000 0.000000\n0.000000 7.765545 0.000000\n-1.768025 0.000000 7.770094\nRb Cu Ag C N\n2 2 4 8 8\ndirect\n0.500000 0.753616 0.250000 Rb\n0.500000 0.246384 0.750000 Rb\n0.500000 0.743626 0.750000 Cu\n0.500000 0.256374 0.250000 Cu\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.563642 0.250000 Ag\n0.000000 0.436358 0.750000 Ag\n0.215594 0.923858 0.910033 C\n0.784406 0.923858 0.589967 C\n0.784406 0.076142 0.089967 C\n0.215594 0.076142 0.410033 C\n0.214160 0.582043 0.455369 C\n0.785840 0.582043 0.044631 C\n0.785840 0.417957 0.544631 C\n0.214160 0.417957 0.955369 C\n0.336721 0.874763 0.858256 N\n0.663279 0.874763 0.641744 N\n0.663279 0.125237 0.141744 N\n0.336721 0.125237 0.358256 N\n0.335189 0.611675 0.569042 N\n0.664811 0.611675 0.930958 N\n0.664811 0.388325 0.430958 N\n0.335189 0.388325 0.069042 N\n",
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{
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{
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"total_magnetization": 0.0083943,
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"updated_at": "2021-11-28T01:35:34.972000Z",
"spacegroup": 14
},
{
"id": "mp-683972",
"created_at": "2022-09-04T14:39:45.905905Z",
"structure_string": "Cs30 Ag24 C48 I6 N48\n1.0\n-10.063398 10.063398 10.063398\n10.063398 -10.063398 10.063398\n10.063398 10.063398 -10.063398\nCs Ag C I N\n30 24 48 6 48\ndirect\n0.701931 0.068923 0.505384 Cs\n0.068923 0.505384 0.701931 Cs\n0.994616 0.063538 0.196547 Cs\n0.696547 0.563538 0.494616 Cs\n0.298069 0.866991 0.803453 Cs\n0.633009 0.931077 0.936462 Cs\n0.063538 0.196547 0.994616 Cs\n0.250000 0.125000 0.875000 Cs\n0.125000 0.875000 0.250000 Cs\n0.798069 0.303453 0.366991 Cs\n0.431077 0.133009 0.436462 Cs\n0.436462 0.431077 0.133009 Cs\n0.196547 0.994616 0.063538 Cs\n0.201931 0.005384 0.568923 Cs\n0.936462 0.633009 0.931077 Cs\n0.375000 0.625000 0.750000 Cs\n0.875000 0.250000 0.125000 Cs\n0.866991 0.803453 0.298069 Cs\n0.505384 0.701931 0.068923 Cs\n0.625000 0.750000 0.375000 Cs\n0.005384 0.568923 0.201931 Cs\n0.750000 0.375000 0.625000 Cs\n0.931077 0.936462 0.633009 Cs\n0.133009 0.436462 0.431077 Cs\n0.568923 0.201931 0.005384 Cs\n0.803453 0.298069 0.866991 Cs\n0.366991 0.798069 0.303453 Cs\n0.494616 0.696547 0.563538 Cs\n0.563538 0.494616 0.696547 Cs\n0.303453 0.366991 0.798069 Cs\n0.299852 0.294297 0.427244 Ag\n0.127392 0.700148 0.494445 Ag\n0.005555 0.705703 0.632947 Ag\n0.794297 0.799852 0.927244 Ag\n0.367053 0.872608 0.072756 Ag\n0.132947 0.205703 0.505555 Ag\n0.372608 0.867053 0.572756 Ag\n0.627392 0.994445 0.200148 Ag\n0.072756 0.367053 0.872608 Ag\n0.632947 0.005555 0.705703 Ag\n0.700148 0.494445 0.127392 Ag\n0.799852 0.927244 0.794297 Ag\n0.427244 0.299852 0.294297 Ag\n0.200148 0.627392 0.994445 Ag\n0.872608 0.072756 0.367053 Ag\n0.867053 0.572756 0.372608 Ag\n0.927244 0.794297 0.799852 Ag\n0.505555 0.132947 0.205703 Ag\n0.205703 0.505555 0.132947 Ag\n0.705703 0.632947 0.005555 Ag\n0.994445 0.200148 0.627392 Ag\n0.494445 0.127392 0.700148 Ag\n0.294297 0.427244 0.299852 Ag\n0.572756 0.372608 0.867053 Ag\n0.934588 0.847501 0.012459 C\n0.065412 0.412913 0.077872 C\n0.334331 0.918173 0.176472 C\n0.834331 0.676472 0.418173 C\n0.512459 0.347501 0.434588 C\n0.081827 0.758300 0.416158 C\n0.418173 0.834331 0.676472 C\n0.087087 0.152499 0.664958 C\n0.657859 0.741700 0.823528 C\n0.012459 0.934588 0.847501 C\n0.652499 0.587087 0.164958 C\n0.577872 0.912913 0.565412 C\n0.077872 0.065412 0.412913 C\n0.176472 0.334331 0.918173 C\n0.434588 0.512459 0.347501 C\n0.083842 0.842141 0.665669 C\n0.664958 0.087087 0.152499 C\n0.758300 0.416158 0.081827 C\n0.258300 0.581827 0.916158 C\n0.565412 0.577872 0.912913 C\n0.847501 0.012459 0.934588 C\n0.842141 0.665669 0.083842 C\n0.165669 0.342141 0.583842 C\n0.422128 0.835042 0.987541 C\n0.676472 0.418173 0.834331 C\n0.152499 0.664958 0.087087 C\n0.741700 0.823528 0.657859 C\n0.342141 0.583842 0.165669 C\n0.241700 0.157859 0.323528 C\n0.922128 0.487541 0.335042 C\n0.587087 0.164958 0.652499 C\n0.835042 0.987541 0.422128 C\n0.335042 0.922128 0.487541 C\n0.583842 0.165669 0.342141 C\n0.412913 0.077872 0.065412 C\n0.347501 0.434588 0.512459 C\n0.912913 0.565412 0.577872 C\n0.416158 0.081827 0.758300 C\n0.164958 0.652499 0.587087 C\n0.157859 0.323528 0.241700 C\n0.918173 0.176472 0.334331 C\n0.487541 0.335042 0.922128 C\n0.823528 0.657859 0.741700 C\n0.323528 0.241700 0.157859 C\n0.665669 0.083842 0.842141 C\n0.581827 0.916158 0.258300 C\n0.916158 0.258300 0.581827 C\n0.987541 0.422128 0.835042 C\n0.125000 0.750000 0.875000 I\n0.750000 0.875000 0.125000 I\n0.250000 0.625000 0.375000 I\n0.875000 0.125000 0.750000 I\n0.625000 0.375000 0.250000 I\n0.375000 0.250000 0.625000 I\n0.237022 0.317609 0.945250 N\n0.445250 0.817609 0.737022 N\n0.358447 0.045683 0.986297 N\n0.812764 0.940613 0.454317 N\n0.127849 0.687236 0.141553 N\n0.454317 0.812764 0.940613 N\n0.762978 0.580587 0.708228 N\n0.580587 0.708228 0.762978 N\n0.440613 0.312764 0.954317 N\n0.013703 0.872151 0.059387 N\n0.687236 0.141553 0.127849 N\n0.141553 0.127849 0.687236 N\n0.513703 0.559387 0.372151 N\n0.208228 0.080587 0.262978 N\n0.419413 0.627641 0.182391 N\n0.045683 0.986297 0.358447 N\n0.291772 0.554750 0.872359 N\n0.641553 0.187236 0.627849 N\n0.059387 0.013703 0.872151 N\n0.554750 0.872359 0.291772 N\n0.627849 0.641553 0.187236 N\n0.187236 0.627849 0.641553 N\n0.372151 0.513703 0.559387 N\n0.954317 0.440613 0.312764 N\n0.372359 0.054750 0.791772 N\n0.545683 0.858447 0.486297 N\n0.486297 0.545683 0.858447 N\n0.127641 0.919413 0.682391 N\n0.858447 0.486297 0.545683 N\n0.737022 0.445250 0.817609 N\n0.986297 0.358447 0.045683 N\n0.872359 0.291772 0.554750 N\n0.312764 0.954317 0.440613 N\n0.080587 0.262978 0.208228 N\n0.919413 0.682391 0.127641 N\n0.627641 0.182391 0.419413 N\n0.054750 0.791772 0.372359 N\n0.182391 0.419413 0.627641 N\n0.682391 0.127641 0.919413 N\n0.708228 0.762978 0.580587 N\n0.872151 0.059387 0.013703 N\n0.317609 0.945250 0.237022 N\n0.791772 0.372359 0.054750 N\n0.817609 0.737022 0.445250 N\n0.559387 0.372151 0.513703 N\n0.262978 0.208228 0.080587 N\n0.940613 0.454317 0.812764 N\n0.945250 0.237022 0.317609 N\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Cs",
"Ag",
"C",
"I",
"N"
],
"chemical_system": "Ag-C-Cs-I-N",
"density": 3.497512814554639,
"density_atomic": 0.03826755013548975,
"volume": 4076.5609360324293,
"volume_molar": 15.736938316349134,
"formula_full": "Cs30 Ag24 C48 I6 N48",
"formula_reduced": "Cs5Ag4C8IN8",
"formula_anonymous": "AB4C5D8E8",
"energy": -984.17142558,
"energy_per_atom": -6.308791189615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.56942558,
"band_gap": 2.6729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0336945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.435000Z",
"spacegroup": 220
}
]
}