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{
"id": "mp-768735",
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{
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"structure_string": "Tb6 In10 S24\n1.0\n3.923617 0.000000 0.000000\n0.000000 11.010678 0.000000\n0.000000 2.225737 21.325306\nTb In S\n6 10 24\ndirect\n0.250000 0.715708 0.284256 Tb\n0.750000 0.284292 0.715744 Tb\n0.250000 0.913135 0.765076 Tb\n0.750000 0.086865 0.234924 Tb\n0.250000 0.028071 0.588361 Tb\n0.750000 0.971929 0.411639 Tb\n0.250000 0.835903 0.112479 In\n0.750000 0.349220 0.527551 In\n0.250000 0.650780 0.472449 In\n0.750000 0.457423 0.173116 In\n0.250000 0.542577 0.826884 In\n0.750000 0.647327 0.667664 In\n0.250000 0.352673 0.332336 In\n0.750000 0.758924 0.941196 In\n0.250000 0.241076 0.058804 In\n0.750000 0.164097 0.887521 In\n0.250000 0.610451 0.158269 S\n0.750000 0.869649 0.036529 S\n0.250000 0.130351 0.963471 S\n0.750000 0.938365 0.858804 S\n0.250000 0.061635 0.141196 S\n0.750000 0.382121 0.060485 S\n0.250000 0.617879 0.939515 S\n0.750000 0.722994 0.386486 S\n0.250000 0.277006 0.613514 S\n0.750000 0.837982 0.210249 S\n0.250000 0.965000 0.315484 S\n0.750000 0.035000 0.684516 S\n0.250000 0.292397 0.216250 S\n0.750000 0.707603 0.783750 S\n0.250000 0.484034 0.711136 S\n0.750000 0.515966 0.288864 S\n0.250000 0.797531 0.651649 S\n0.750000 0.202469 0.348351 S\n0.250000 0.421283 0.447524 S\n0.750000 0.578717 0.552476 S\n0.750000 0.123256 0.509288 S\n0.750000 0.389549 0.841731 S\n0.250000 0.876744 0.490712 S\n0.250000 0.162018 0.789751 S\n",
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{
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"structure_string": "Mg4 Ti4 O8\n1.0\n2.891085 0.000000 0.000000\n1.439955 7.791014 0.000000\n1.414931 0.138390 7.908927\nMg Ti O\n4 4 8\ndirect\n0.684553 0.950024 0.187607 Mg\n0.315447 0.049976 0.812393 Mg\n0.433393 0.246596 0.393440 Mg\n0.566607 0.753404 0.606560 Mg\n0.960328 0.660966 0.918557 Ti\n0.322640 0.605865 0.255502 Ti\n0.677360 0.394135 0.744498 Ti\n0.039672 0.339034 0.081443 Ti\n0.678201 0.198195 0.940666 O\n0.129119 0.565940 0.669710 O\n0.870881 0.434060 0.330290 O\n0.321799 0.801805 0.059334 O\n0.935331 0.883797 0.739348 O\n0.696390 0.759120 0.358563 O\n0.064669 0.116203 0.260652 O\n0.303610 0.240880 0.641437 O\n",
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{
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"structure_string": "La5 Yb1 S8\n1.0\n-4.343091 4.343091 4.349463\n4.343091 -4.343091 4.349463\n4.343091 4.343091 -4.349463\nLa Yb S\n5 1 8\ndirect\n0.877078 0.501122 0.122675 La\n0.750000 0.250000 0.500000 La\n0.378447 0.754403 0.877325 La\n0.498878 0.621553 0.375955 La\n0.245597 0.122922 0.624045 La\n0.000000 0.000000 0.000000 Yb\n0.121005 0.369875 0.394064 S\n0.975811 0.726941 0.605936 S\n0.774756 0.874504 0.250275 S\n0.475519 0.225244 0.099748 S\n0.630125 0.024189 0.751130 S\n0.624229 0.524481 0.749725 S\n0.125496 0.375771 0.900252 S\n0.273059 0.878995 0.248870 S\n",
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{
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"structure_string": "Ca3 P1 N1\n1.0\n4.725532 0.000000 0.000000\n0.000000 4.725532 0.000000\n0.000000 0.000000 4.725532\nCa P N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 N\n",
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{
"id": "mp-1219559",
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"structure_string": "Rb1 Na1 Cd3 O4\n1.0\n1.874008 6.563784 0.000000\n-1.874008 6.563784 0.000000\n0.000000 6.514815 6.588864\nRb Na Cd O\n1 1 3 4\ndirect\n0.998664 0.998664 0.999116 Rb\n0.179845 0.179845 0.450174 Na\n0.807883 0.807883 0.555000 Cd\n0.377146 0.377146 0.805838 Cd\n0.630858 0.630858 0.191635 Cd\n0.238428 0.238428 0.151917 O\n0.766130 0.766130 0.833176 O\n0.598188 0.598188 0.646778 O\n0.402857 0.402857 0.366365 O\n",
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{
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{
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"structure_string": "Tb2 Zn1 Sb4\n1.0\n4.315227 0.000000 0.000000\n0.000000 4.315227 0.000000\n0.000000 0.000000 10.070075\nTb Zn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.755825 Tb\n0.000000 0.500000 0.244175 Tb\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.339464 Sb\n0.000000 0.500000 0.660536 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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{
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{
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"structure_string": "Tb12 Si12 Pd12\n1.0\n4.375785 0.000000 0.000000\n0.000000 7.440474 0.000000\n0.000000 0.000000 21.102421\nTb Si Pd\n12 12 12\ndirect\n0.250000 0.706534 0.332831 Tb\n0.750000 0.293466 0.667169 Tb\n0.750000 0.206534 0.167169 Tb\n0.250000 0.793466 0.832831 Tb\n0.250000 0.791844 0.166369 Tb\n0.750000 0.208156 0.833631 Tb\n0.750000 0.291844 0.333631 Tb\n0.250000 0.708156 0.666369 Tb\n0.250000 0.712441 0.001385 Tb\n0.750000 0.287559 0.998615 Tb\n0.750000 0.212441 0.498615 Tb\n0.250000 0.787559 0.501385 Tb\n0.250000 0.088395 0.071206 Si\n0.750000 0.911605 0.928794 Si\n0.750000 0.588395 0.428794 Si\n0.250000 0.411605 0.571206 Si\n0.250000 0.083818 0.271523 Si\n0.750000 0.916182 0.728477 Si\n0.750000 0.583818 0.228477 Si\n0.250000 0.416182 0.771523 Si\n0.250000 0.085582 0.395482 Si\n0.750000 0.914418 0.604518 Si\n0.750000 0.585582 0.104518 Si\n0.250000 0.414418 0.895482 Si\n0.250000 0.416247 0.237237 Pd\n0.750000 0.583753 0.762763 Pd\n0.750000 0.916247 0.262763 Pd\n0.250000 0.083753 0.737237 Pd\n0.250000 0.416987 0.436589 Pd\n0.750000 0.583013 0.563411 Pd\n0.750000 0.916987 0.063411 Pd\n0.250000 0.083013 0.936589 Pd\n0.250000 0.419540 0.093298 Pd\n0.750000 0.580460 0.906702 Pd\n0.750000 0.919540 0.406702 Pd\n0.250000 0.080460 0.593298 Pd\n",
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{
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"structure_string": "Sc2 Ga1 Pt1\n1.0\n0.000000 3.335339 3.335339\n3.335339 0.000000 3.335339\n3.335339 3.335339 0.000000\nSc Ga Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1196117",
"created_at": "2022-09-04T14:48:18.740514Z",
"structure_string": "Sn12 Ir8 S12\n1.0\n8.921064 0.000000 0.000000\n0.000000 8.921064 0.000000\n0.000000 0.000000 8.921064\nSn Ir S\n12 8 12\ndirect\n0.674554 0.000000 0.161072 Sn\n0.325446 0.000000 0.838928 Sn\n0.325446 0.000000 0.161072 Sn\n0.674554 0.000000 0.838928 Sn\n0.161072 0.674554 0.000000 Sn\n0.838928 0.325446 0.000000 Sn\n0.161072 0.325446 0.000000 Sn\n0.838928 0.674554 0.000000 Sn\n0.000000 0.161072 0.674554 Sn\n0.000000 0.838928 0.325446 Sn\n0.000000 0.161072 0.325446 Sn\n0.000000 0.838928 0.674554 Sn\n0.722586 0.277414 0.277414 Ir\n0.277414 0.277414 0.722586 Ir\n0.277414 0.722586 0.277414 Ir\n0.722586 0.722586 0.722586 Ir\n0.277414 0.722586 0.722586 Ir\n0.722586 0.722586 0.277414 Ir\n0.722586 0.277414 0.722586 Ir\n0.277414 0.277414 0.277414 Ir\n0.182003 0.500000 0.628072 S\n0.817997 0.500000 0.371928 S\n0.817997 0.500000 0.628072 S\n0.182003 0.500000 0.371928 S\n0.628072 0.182003 0.500000 S\n0.371928 0.817997 0.500000 S\n0.628072 0.817997 0.500000 S\n0.371928 0.182003 0.500000 S\n0.500000 0.628072 0.182003 S\n0.500000 0.371928 0.817997 S\n0.500000 0.628072 0.817997 S\n0.500000 0.371928 0.182003 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sn",
"Ir",
"S"
],
"chemical_system": "Ir-S-Sn",
"density": 7.8281567973473205,
"density_atomic": 0.04507129258605425,
"volume": 709.9862942448934,
"volume_molar": 13.361366880042269,
"formula_full": "Sn12 Ir8 S12",
"formula_reduced": "Sn3Ir2S3",
"formula_anonymous": "A2B3C3",
"energy": -179.46761667,
"energy_per_atom": -5.6083630209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.43161667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.571000Z",
"spacegroup": 200
}
]
}