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{
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{
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{
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"structure_string": "Nb2 Cu1 Se4\n1.0\n1.769568 -3.064981 0.000000\n1.769568 3.064981 0.000000\n0.000000 0.000000 13.909291\nNb Cu Se\n2 1 4\ndirect\n0.000000 0.000000 0.253721 Nb\n0.666667 0.333333 0.748940 Nb\n0.000000 0.000000 0.036584 Cu\n0.000000 0.000000 0.632125 Se\n0.666667 0.333333 0.371678 Se\n0.666667 0.333333 0.132318 Se\n0.000000 0.000000 0.868635 Se\n",
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{
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"structure_string": "Ce2 Hf4 F22\n1.0\n-3.900328 5.048846 5.562900\n3.900328 -5.048846 5.562900\n3.900328 5.048846 -5.562900\nCe Hf F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.680863 0.633634 0.314497 Hf\n0.319137 0.366366 0.685503 Hf\n0.180863 0.866366 0.047230 Hf\n0.819137 0.133634 0.952770 Hf\n0.705488 0.891303 0.339943 F\n0.294512 0.108697 0.660057 F\n0.551360 0.365545 0.660057 F\n0.948640 0.608697 0.814185 F\n0.448640 0.634455 0.339943 F\n0.051360 0.391303 0.185815 F\n0.794512 0.134455 0.185815 F\n0.205488 0.865545 0.814185 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.779327 0.870525 0.649852 F\n0.220673 0.129475 0.350148 F\n0.279327 0.629475 0.908803 F\n0.720673 0.370525 0.091197 F\n0.948627 0.737330 0.415959 F\n0.051373 0.262670 0.584041 F\n0.321371 0.532668 0.584041 F\n0.178629 0.762670 0.211297 F\n0.678629 0.467332 0.415959 F\n0.821371 0.237330 0.788703 F\n0.551373 0.967332 0.788703 F\n0.448627 0.032668 0.211297 F\n",
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{
"id": "mp-531343",
"created_at": "2022-09-04T14:46:55.381233Z",
"structure_string": "Zn12 Mo12 O32\n1.0\n5.742735 0.068871 9.767207\n2.711247 5.062893 9.767207\n0.226533 0.137511 22.659354\nZn Mo O\n12 12 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.179703 0.179703 0.089784 Zn\n0.308489 0.308489 0.154626 Zn\n0.000000 0.000000 0.500000 Zn\n0.499831 0.499831 0.249749 Zn\n0.179755 0.179755 0.589949 Zn\n0.309389 0.309389 0.654310 Zn\n0.690611 0.690611 0.345690 Zn\n0.820245 0.820245 0.410051 Zn\n0.500169 0.500169 0.750251 Zn\n0.691511 0.691511 0.845374 Zn\n0.820297 0.820297 0.910216 Zn\n0.270014 0.270014 0.353104 Mo\n0.269962 0.706057 0.135076 Mo\n0.706057 0.269962 0.135076 Mo\n0.293545 0.729530 0.364861 Mo\n0.729530 0.293545 0.364861 Mo\n0.729587 0.729587 0.146844 Mo\n0.270413 0.270413 0.853156 Mo\n0.270470 0.706455 0.635139 Mo\n0.706455 0.270470 0.635139 Mo\n0.293943 0.730038 0.864924 Mo\n0.730038 0.293943 0.864924 Mo\n0.729986 0.729986 0.646896 Mo\n0.116517 0.116517 0.058496 O\n0.106844 0.106844 0.323891 O\n0.106712 0.647703 0.053766 O\n0.647703 0.106712 0.053766 O\n0.369917 0.369917 0.185018 O\n0.116973 0.116973 0.558263 O\n0.144483 0.615676 0.307808 O\n0.615676 0.144483 0.307808 O\n0.615722 0.615722 0.072145 O\n0.384284 0.384284 0.427174 O\n0.384251 0.854537 0.192086 O\n0.854537 0.384251 0.192086 O\n0.107494 0.107494 0.823825 O\n0.107615 0.647745 0.553399 O\n0.647745 0.107615 0.553399 O\n0.629619 0.629619 0.314879 O\n0.370381 0.370381 0.685121 O\n0.352255 0.892385 0.446601 O\n0.892385 0.352255 0.446601 O\n0.892506 0.892506 0.176175 O\n0.145463 0.615749 0.807914 O\n0.615749 0.145463 0.807914 O\n0.615716 0.615716 0.572826 O\n0.384278 0.384278 0.927855 O\n0.384324 0.855517 0.692192 O\n0.855517 0.384324 0.692192 O\n0.883027 0.883027 0.441737 O\n0.630083 0.630083 0.814982 O\n0.352297 0.893288 0.946234 O\n0.893288 0.352297 0.946234 O\n0.893156 0.893156 0.676109 O\n0.883483 0.883483 0.941504 O\n",
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{
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"structure_string": "Mg2 Pd1 Pt1\n1.0\n0.000000 3.177198 3.177198\n3.177198 0.000000 3.177198\n3.177198 3.177198 0.000000\nMg Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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{
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{
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{
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{
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{
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"id": "mp-34169",
"created_at": "2022-09-04T14:46:58.375998Z",
"structure_string": "Zn1 In2 Se4\n1.0\n-2.940434 2.940434 5.758096\n2.940434 -2.940434 5.758096\n2.940434 2.940434 -5.758096\nZn In Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.649826 0.130718 0.000000 Se\n0.869282 0.869282 0.519108 Se\n0.130718 0.649826 0.000000 Se\n0.350174 0.350174 0.480892 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Zn",
"In",
"Se"
],
"chemical_system": "In-Se-Zn",
"density": 5.09385753704606,
"density_atomic": 0.03515088597208225,
"volume": 199.14149548206504,
"volume_molar": 17.132258813569997,
"formula_full": "Zn1 In2 Se4",
"formula_reduced": "Zn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -26.78328451,
"energy_per_atom": -3.8261835014285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.89528451,
"band_gap": 0.8613,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.009000Z",
"spacegroup": 121
}
]
}