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{
"id": "mp-1226280",
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{
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{
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{
"id": "mp-1184330",
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"structure_string": "Eu1 Cd1 Ag2\n1.0\n0.000000 3.640606 3.640606\n3.640606 0.000000 3.640606\n3.640606 3.640606 0.000000\nEu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
"id": "mp-1225230",
"created_at": "2022-09-04T14:42:57.840198Z",
"structure_string": "Eu2 Cd2 Ag2\n1.0\n2.469961 5.587109 0.000000\n-2.469961 5.587109 0.000000\n0.000000 4.914190 5.850059\nEu Cd Ag\n2 2 2\ndirect\n0.548925 0.548925 0.699697 Eu\n0.451075 0.451075 0.300303 Eu\n0.829916 0.829916 0.110068 Cd\n0.170084 0.170084 0.889932 Cd\n0.158799 0.158799 0.294324 Ag\n0.841201 0.841201 0.705676 Ag\n",
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{
"id": "mp-554342",
"created_at": "2022-09-04T14:45:25.636216Z",
"structure_string": "Hf6 Cd6 Ag2 F40\n1.0\n5.340493 -9.250005 0.000000\n5.340493 9.250005 0.000000\n0.000000 0.000000 8.472658\nHf Cd Ag F\n6 6 2 40\ndirect\n0.861042 0.582845 0.750000 Hf\n0.417155 0.278196 0.750000 Hf\n0.582845 0.721804 0.250000 Hf\n0.721804 0.138958 0.750000 Hf\n0.138958 0.417155 0.250000 Hf\n0.278196 0.861042 0.250000 Hf\n0.432700 0.270376 0.250000 Cd\n0.729624 0.162324 0.250000 Cd\n0.270376 0.837676 0.750000 Cd\n0.837676 0.567300 0.250000 Cd\n0.162324 0.432700 0.750000 Cd\n0.567300 0.729624 0.750000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.056303 0.584727 0.750000 F\n0.797134 0.764566 0.250000 F\n0.943697 0.415273 0.250000 F\n0.366022 0.551391 0.250000 F\n0.814631 0.366022 0.750000 F\n0.584727 0.528424 0.250000 F\n0.145507 0.425239 0.485301 F\n0.235434 0.032567 0.250000 F\n0.058083 0.774684 0.250000 F\n0.716601 0.941917 0.250000 F\n0.202866 0.235434 0.750000 F\n0.551391 0.185369 0.750000 F\n0.941917 0.225316 0.750000 F\n0.145507 0.425239 0.014699 F\n0.967433 0.202866 0.250000 F\n0.425239 0.279731 0.985301 F\n0.774684 0.716601 0.750000 F\n0.854493 0.574761 0.985301 F\n0.854493 0.574761 0.514699 F\n0.574761 0.720269 0.485301 F\n0.764566 0.967433 0.750000 F\n0.279731 0.854493 0.014699 F\n0.415273 0.471576 0.750000 F\n0.225316 0.283399 0.250000 F\n0.471576 0.056303 0.250000 F\n0.528424 0.943697 0.750000 F\n0.720269 0.145507 0.514699 F\n0.279731 0.854493 0.485301 F\n0.425239 0.279731 0.514699 F\n0.448609 0.814631 0.250000 F\n0.283399 0.058083 0.750000 F\n0.000000 0.000000 0.500000 F\n0.574761 0.720269 0.014699 F\n0.032567 0.797134 0.750000 F\n0.185369 0.633978 0.250000 F\n0.633978 0.448609 0.750000 F\n0.666667 0.333333 0.250000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.750000 F\n0.720269 0.145507 0.985301 F\n",
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{
"id": "mp-555315",
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"structure_string": "Zr6 Cd6 Ag2 F40\n1.0\n5.378519 -9.315867 0.000000\n5.378519 9.315867 0.000000\n0.000000 0.000000 8.520951\nZr Cd Ag F\n6 6 2 40\ndirect\n0.584627 0.722462 0.250000 Zr\n0.862165 0.584627 0.750000 Zr\n0.415373 0.277538 0.750000 Zr\n0.137835 0.415373 0.250000 Zr\n0.277538 0.862165 0.250000 Zr\n0.722462 0.137835 0.750000 Zr\n0.162678 0.433915 0.750000 Cd\n0.566085 0.728763 0.750000 Cd\n0.837322 0.566085 0.250000 Cd\n0.728763 0.162678 0.250000 Cd\n0.271237 0.837322 0.750000 Cd\n0.433915 0.271237 0.250000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.366530 0.550135 0.250000 F\n0.720189 0.145417 0.987761 F\n0.765000 0.965007 0.750000 F\n0.775364 0.719434 0.750000 F\n0.000000 0.000000 0.000000 F\n0.200006 0.235000 0.750000 F\n0.034993 0.799994 0.750000 F\n0.055930 0.775364 0.250000 F\n0.279811 0.854583 0.487761 F\n0.145417 0.425228 0.487761 F\n0.633470 0.449865 0.750000 F\n0.940698 0.413138 0.250000 F\n0.799994 0.765000 0.250000 F\n0.854583 0.574772 0.987761 F\n0.574772 0.720189 0.012239 F\n0.235000 0.034993 0.250000 F\n0.719434 0.944070 0.250000 F\n0.816395 0.366530 0.750000 F\n0.224636 0.280566 0.250000 F\n0.472440 0.059302 0.250000 F\n0.279811 0.854583 0.012239 F\n0.527560 0.940698 0.750000 F\n0.425228 0.279811 0.987761 F\n0.413138 0.472440 0.750000 F\n0.145417 0.425228 0.012239 F\n0.720189 0.145417 0.512239 F\n0.280566 0.055930 0.750000 F\n0.854583 0.574772 0.512239 F\n0.059302 0.586862 0.750000 F\n0.449865 0.816395 0.250000 F\n0.000000 0.000000 0.500000 F\n0.586862 0.527560 0.250000 F\n0.550135 0.183605 0.750000 F\n0.944070 0.224636 0.750000 F\n0.425228 0.279811 0.512239 F\n0.666667 0.333333 0.250000 F\n0.965007 0.200006 0.250000 F\n0.574772 0.720189 0.487761 F\n0.183605 0.633470 0.250000 F\n0.333333 0.666667 0.750000 F\n",
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{
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{
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{
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"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n4.284455 0.000000 0.000000\n0.000000 7.054350 0.000000\n0.000000 0.045380 7.519445\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.500000 0.997575 0.168176 Cd\n0.500000 0.466628 0.818260 Cd\n0.000000 0.474567 0.341220 Ga\n0.000000 0.989898 0.672321 Ag\n0.500000 0.599945 0.180643 Se\n0.500000 0.097856 0.836917 Se\n0.000000 0.130300 0.343148 Se\n0.000000 0.612031 0.639315 Se\n",
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{
"id": "mp-1213864",
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"structure_string": "Cd2 Ga2 Ag4 Se8\n1.0\n0.000000 0.000000 -7.103740\n0.000000 -7.482495 0.000000\n-8.158659 0.000000 0.000000\nCd Ga Ag Se\n2 2 4 8\ndirect\n0.508289 0.349969 0.000000 Cd\n0.008289 0.650031 0.500000 Cd\n0.997401 0.669532 0.000000 Ga\n0.497401 0.330468 0.500000 Ga\n0.516572 0.826575 0.752218 Ag\n0.016572 0.173425 0.747782 Ag\n0.016572 0.173425 0.252218 Ag\n0.516572 0.826575 0.247782 Ag\n0.888996 0.357869 0.000000 Se\n0.388996 0.642131 0.500000 Se\n0.888651 0.835240 0.760997 Se\n0.388651 0.164760 0.739003 Se\n0.388651 0.164760 0.260997 Se\n0.888651 0.835240 0.239003 Se\n0.347368 0.674028 0.000000 Se\n0.847368 0.325972 0.500000 Se\n",
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"Se"
],
"chemical_system": "Ag-Cd-Ga-Se",
"density": 5.4657384240862665,
"density_atomic": 0.03689501641961552,
"volume": 433.66290498500706,
"volume_molar": 16.322369101313864,
"formula_full": "Cd2 Ga2 Ag4 Se8",
"formula_reduced": "CdGa(AgSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -56.61237559,
"energy_per_atom": -3.538273474375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.83637559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.839000Z",
"spacegroup": 31
},
{
"id": "mp-1226972",
"created_at": "2022-09-04T14:42:37.997743Z",
"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n2.123968 7.861589 0.000000\n-2.123968 7.861589 0.000000\n0.000000 3.375693 6.708367\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.000694 0.000694 0.652494 Cd\n0.496669 0.496669 0.174126 Cd\n0.751284 0.751284 0.595572 Ga\n0.252507 0.252507 0.075406 Ag\n0.064545 0.064545 0.266441 Se\n0.572950 0.572950 0.765344 Se\n0.811484 0.811484 0.841400 Se\n0.301022 0.301022 0.379216 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Cd-Ga-Se",
"density": 5.323797804328356,
"density_atomic": 0.035709590730983204,
"volume": 224.02945080686266,
"volume_molar": 16.864211089305282,
"formula_full": "Cd2 Ga1 Ag1 Se4",
"formula_reduced": "Cd2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -27.48156024,
"energy_per_atom": -3.43519503,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.59356024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.720000Z",
"spacegroup": 8
}
]
}