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{
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{
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"structure_string": "Ag16 Sn12 S32\n1.0\n10.907486 0.000000 0.000000\n0.000000 10.907486 0.000000\n0.000000 0.000000 10.907486\nAg Sn S\n16 12 32\ndirect\n0.375000 0.625000 0.125000 Ag\n0.125000 0.375000 0.625000 Ag\n0.625000 0.125000 0.375000 Ag\n0.875000 0.875000 0.875000 Ag\n0.854760 0.895240 0.375000 Ag\n0.645240 0.104760 0.875000 Ag\n0.145240 0.395240 0.125000 Ag\n0.354760 0.604760 0.625000 Ag\n0.895240 0.375000 0.854760 Ag\n0.104760 0.875000 0.645240 Ag\n0.395240 0.125000 0.145240 Ag\n0.604760 0.625000 0.354760 Ag\n0.375000 0.854760 0.895240 Ag\n0.875000 0.645240 0.104760 Ag\n0.125000 0.145240 0.395240 Ag\n0.625000 0.354760 0.604760 Ag\n0.114040 0.635960 0.375000 Sn\n0.385960 0.364040 0.875000 Sn\n0.885960 0.135960 0.125000 Sn\n0.614040 0.864040 0.625000 Sn\n0.635960 0.375000 0.114040 Sn\n0.364040 0.875000 0.385960 Sn\n0.135960 0.125000 0.885960 Sn\n0.864040 0.625000 0.614040 Sn\n0.375000 0.114040 0.635960 Sn\n0.875000 0.385960 0.364040 Sn\n0.125000 0.885960 0.135960 Sn\n0.625000 0.614040 0.864040 Sn\n0.351049 0.638351 0.387577 S\n0.148951 0.361649 0.887577 S\n0.648951 0.138351 0.112423 S\n0.851049 0.861649 0.612423 S\n0.638351 0.387577 0.351049 S\n0.361649 0.887577 0.148951 S\n0.138351 0.112423 0.648951 S\n0.861649 0.612423 0.851049 S\n0.387577 0.351049 0.638351 S\n0.887577 0.148951 0.361649 S\n0.112423 0.648951 0.138351 S\n0.612423 0.851049 0.861649 S\n0.398951 0.362423 0.111649 S\n0.601049 0.862423 0.388351 S\n0.101049 0.637577 0.611649 S\n0.898951 0.137577 0.888351 S\n0.111649 0.398951 0.362423 S\n0.388351 0.601049 0.862423 S\n0.611649 0.101049 0.637577 S\n0.888351 0.898951 0.137577 S\n0.362423 0.111649 0.398951 S\n0.862423 0.388351 0.601049 S\n0.637577 0.611649 0.101049 S\n0.137577 0.888351 0.898951 S\n0.121080 0.878920 0.378920 S\n0.378920 0.121080 0.878920 S\n0.878920 0.378920 0.121080 S\n0.621080 0.621080 0.621080 S\n0.628920 0.371080 0.871080 S\n0.371080 0.871080 0.628920 S\n0.871080 0.628920 0.371080 S\n0.128920 0.128920 0.128920 S\n",
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{
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{
"id": "mp-1113318",
"created_at": "2022-09-04T14:40:51.484999Z",
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{
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"created_at": "2022-09-04T14:42:00.447740Z",
"structure_string": "Ba2 Al4 Si4\n1.0\n2.176796 -5.425768 0.000000\n2.176796 5.425768 0.000000\n0.000000 0.000000 10.222084\nBa Al Si\n2 4 4\ndirect\n0.914215 0.085785 0.750000 Ba\n0.085785 0.914215 0.250000 Ba\n0.621138 0.378862 0.965482 Al\n0.378862 0.621138 0.465482 Al\n0.378862 0.621138 0.034518 Al\n0.621138 0.378862 0.534518 Al\n0.798589 0.201411 0.367598 Si\n0.201411 0.798589 0.867598 Si\n0.798589 0.201411 0.132402 Si\n0.201411 0.798589 0.632402 Si\n",
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{
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{
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{
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"id": "mp-641018",
"created_at": "2022-09-04T14:46:38.190330Z",
"structure_string": "Cs1 K5 Zn4 Sn5 S17\n1.0\n-6.997794 6.997794 4.849403\n6.997794 -6.997794 4.849403\n6.997794 6.997794 -4.849403\nCs K Zn Sn S\n1 5 4 5 17\ndirect\n0.750000 0.250000 0.500000 Cs\n0.760619 0.760619 0.521238 K\n0.760619 0.239381 0.000000 K\n0.239381 0.239381 0.478762 K\n0.500000 0.500000 0.000000 K\n0.239381 0.760619 0.000000 K\n0.278004 0.139416 0.138588 Zn\n0.860584 0.721996 0.861412 Zn\n0.000829 0.139416 0.861412 Zn\n0.860584 0.999171 0.138588 Zn\n0.224087 0.448300 0.224213 Sn\n0.250000 0.750000 0.500000 Sn\n0.224087 0.999875 0.775787 Sn\n0.551700 0.775913 0.775787 Sn\n0.000125 0.775913 0.224213 Sn\n0.139308 0.145153 0.721335 S\n0.990364 0.271595 0.281231 S\n0.854847 0.576182 0.994155 S\n0.423818 0.145153 0.005845 S\n0.854847 0.860692 0.278665 S\n0.990364 0.709132 0.718769 S\n0.728405 0.009636 0.718769 S\n0.394055 0.751389 0.357334 S\n0.963279 0.605945 0.357334 S\n0.423818 0.417973 0.278665 S\n0.394055 0.036721 0.642666 S\n0.248611 0.605945 0.642666 S\n0.139308 0.417973 0.994155 S\n0.582027 0.860692 0.005845 S\n0.290868 0.009636 0.281231 S\n0.000000 0.000000 0.000000 S\n0.582027 0.576182 0.721335 S\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"K",
"Zn",
"Sn",
"S"
],
"chemical_system": "Cs-K-S-Sn-Zn",
"density": 3.022004642989998,
"density_atomic": 0.03368832381575133,
"volume": 949.8840065482293,
"volume_molar": 17.876047478456872,
"formula_full": "Cs1 K5 Zn4 Sn5 S17",
"formula_reduced": "CsK5Zn4Sn5S17",
"formula_anonymous": "AB4C5D5E17",
"energy": -136.69366746,
"energy_per_atom": -4.271677108125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.14266746,
"band_gap": 1.6840000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.806000Z",
"spacegroup": 119
},
{
"id": "mp-654129",
"created_at": "2022-09-04T14:39:46.508930Z",
"structure_string": "Ga8 Ag8 P16 Se48\n1.0\n7.722309 0.000000 0.000000\n0.000000 12.338110 0.000000\n0.000000 0.000000 23.046631\nGa Ag P Se\n8 8 16 48\ndirect\n0.729417 0.864393 0.342190 Ga\n0.770583 0.135607 0.842190 Ga\n0.270583 0.135607 0.657810 Ga\n0.229417 0.864393 0.157810 Ga\n0.229417 0.635607 0.657810 Ga\n0.270583 0.364393 0.157810 Ga\n0.729417 0.635607 0.842190 Ga\n0.770583 0.364393 0.342190 Ga\n0.842532 0.899563 0.516452 Ag\n0.657468 0.399563 0.516452 Ag\n0.842532 0.600437 0.016452 Ag\n0.342532 0.600437 0.483548 Ag\n0.157468 0.399563 0.983548 Ag\n0.657468 0.100437 0.016452 Ag\n0.342532 0.899563 0.983548 Ag\n0.157468 0.100437 0.483548 Ag\n0.545034 0.901226 0.843347 P\n0.758254 0.870107 0.912488 P\n0.758254 0.629893 0.412488 P\n0.241746 0.370107 0.587512 P\n0.045034 0.901226 0.656653 P\n0.454966 0.401226 0.656653 P\n0.954966 0.401226 0.843347 P\n0.741746 0.370107 0.912488 P\n0.045034 0.598774 0.156653 P\n0.258254 0.629893 0.087512 P\n0.258254 0.870107 0.587512 P\n0.954966 0.098774 0.343347 P\n0.545034 0.598774 0.343347 P\n0.741746 0.129893 0.412488 P\n0.454966 0.098774 0.156653 P\n0.241746 0.129893 0.087512 P\n0.370667 0.036444 0.569231 Se\n0.544183 0.266818 0.867943 Se\n0.673653 0.489057 0.619995 Se\n0.813953 0.005786 0.273972 Se\n0.629333 0.536444 0.930769 Se\n0.651029 0.696102 0.492794 Se\n0.129333 0.536444 0.569231 Se\n0.025092 0.262983 0.308565 Se\n0.129333 0.963556 0.069231 Se\n0.813953 0.494214 0.773972 Se\n0.326347 0.989057 0.880005 Se\n0.651029 0.803898 0.992794 Se\n0.186047 0.994214 0.726028 Se\n0.870667 0.463556 0.430769 Se\n0.525092 0.237017 0.691435 Se\n0.025092 0.237017 0.808565 Se\n0.313953 0.494214 0.726028 Se\n0.348971 0.303898 0.507206 Se\n0.455817 0.733182 0.132057 Se\n0.870667 0.036444 0.930769 Se\n0.848971 0.303898 0.992794 Se\n0.955817 0.733182 0.367943 Se\n0.370667 0.463556 0.069231 Se\n0.044183 0.266818 0.632057 Se\n0.525092 0.262983 0.191435 Se\n0.686047 0.505786 0.273972 Se\n0.629333 0.963556 0.430769 Se\n0.544183 0.233182 0.367943 Se\n0.313953 0.005786 0.226028 Se\n0.151029 0.803898 0.507206 Se\n0.173653 0.010943 0.380005 Se\n0.974908 0.737017 0.691435 Se\n0.348971 0.196102 0.007206 Se\n0.826347 0.989057 0.619995 Se\n0.848971 0.196102 0.492794 Se\n0.673653 0.010943 0.119995 Se\n0.955817 0.766818 0.867943 Se\n0.474908 0.737017 0.808565 Se\n0.186047 0.505786 0.226028 Se\n0.974908 0.762983 0.191435 Se\n0.044183 0.233182 0.132057 Se\n0.326347 0.510943 0.380005 Se\n0.151029 0.696102 0.007206 Se\n0.455817 0.766818 0.632057 Se\n0.686047 0.994214 0.773972 Se\n0.173653 0.489057 0.880005 Se\n0.474908 0.762983 0.308565 Se\n0.826347 0.510943 0.119995 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Ga-P-Se",
"density": 4.315263003000939,
"density_atomic": 0.0364323113936659,
"volume": 2195.8529925693583,
"volume_molar": 16.529669761899886,
"formula_full": "Ga8 Ag8 P16 Se48",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -341.72690771,
"energy_per_atom": -4.271586346375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.07090771,
"band_gap": 1.5033,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0146551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.341000Z",
"spacegroup": 61
}
]
}