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{
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{
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{
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{
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{
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"structure_string": "Sr1 Zn1 In3\n1.0\n-2.354344 2.354344 6.101801\n2.354344 -2.354344 6.101801\n2.354344 2.354344 -6.101801\nSr Zn In\n1 1 3\ndirect\n0.003820 0.003820 0.000000 Sr\n0.613891 0.613891 0.000000 Zn\n0.742471 0.242471 0.500000 In\n0.242471 0.742471 0.500000 In\n0.397347 0.397347 0.000000 In\n",
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{
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"structure_string": "Hg1 Ge3\n1.0\n4.395510 0.000000 0.000000\n0.000000 4.395510 0.000000\n0.000000 0.000000 4.395510\nHg Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
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"structure_string": "Mg1 V4 O10\n1.0\n3.538662 0.000094 0.000005\n0.000133 4.959150 -0.000569\n0.000017 -0.001796 11.575910\nMg V O\n1 4 10\ndirect\n0.250046 0.189478 0.749856 Mg\n0.250001 0.411003 0.101475 V\n0.749995 0.605357 0.899248 V\n0.749991 0.605459 0.600810 V\n0.250001 0.411188 0.398477 V\n0.750019 0.417971 0.749983 O\n0.250000 0.526117 0.249998 O\n0.749996 0.530592 0.069999 O\n0.250007 0.451517 0.922979 O\n0.749997 0.530777 0.430051 O\n0.250005 0.451652 0.577050 O\n0.250013 0.087682 0.388553 O\n0.749954 0.934929 0.634528 O\n0.749969 0.934781 0.865628 O\n0.250010 0.087508 0.111386 O\n",
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{
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"structure_string": "Li10 Nb6 O2 F36\n1.0\n-6.465421 6.465421 4.126245\n6.465421 -6.465421 4.126245\n6.465421 6.465421 -4.126245\nLi Nb O F\n10 6 2 36\ndirect\n0.231313 0.908123 0.156600 Li\n0.731313 0.574713 0.323190 Li\n0.408123 0.731313 0.156600 Li\n0.908123 0.751523 0.676810 Li\n0.869612 0.369612 0.500000 Li\n0.369612 0.869612 0.500000 Li\n0.074713 0.231313 0.323190 Li\n0.574713 0.251523 0.843400 Li\n0.251523 0.408123 0.676810 Li\n0.751523 0.074713 0.843400 Li\n0.245369 0.245369 0.000000 Nb\n0.745369 0.745369 0.000000 Nb\n0.812682 0.312682 0.164222 Nb\n0.312682 0.148460 0.500000 Nb\n0.148460 0.648460 0.835778 Nb\n0.648460 0.812682 0.500000 Nb\n0.028182 0.028182 0.000000 O\n0.528182 0.528182 0.000000 O\n0.431610 0.260055 0.125054 F\n0.931610 0.806557 0.171556 F\n0.762408 0.442447 0.079770 F\n0.262408 0.182638 0.319961 F\n0.639699 0.139699 0.943903 F\n0.139699 0.195796 0.500000 F\n0.580641 0.080641 0.174114 F\n0.080641 0.906527 0.500000 F\n0.790430 0.428848 0.337967 F\n0.290430 0.952463 0.361582 F\n0.069124 0.569124 0.262053 F\n0.569124 0.307071 0.500000 F\n0.942447 0.262408 0.079770 F\n0.442447 0.362677 0.680039 F\n0.260055 0.135001 0.828444 F\n0.760055 0.931610 0.125054 F\n0.928848 0.290430 0.337967 F\n0.428848 0.090881 0.638418 F\n0.952463 0.590881 0.662033 F\n0.452463 0.790430 0.361582 F\n0.806557 0.635001 0.874946 F\n0.306557 0.431610 0.171556 F\n0.682638 0.762408 0.319961 F\n0.182638 0.862677 0.920230 F\n0.307071 0.807071 0.737947 F\n0.807071 0.069124 0.500000 F\n0.590881 0.928848 0.638418 F\n0.090881 0.452463 0.662033 F\n0.906527 0.406527 0.825886 F\n0.406527 0.580641 0.500000 F\n0.195796 0.695796 0.056097 F\n0.695796 0.639699 0.500000 F\n0.362677 0.682638 0.920230 F\n0.862677 0.942447 0.680039 F\n0.635001 0.760055 0.828444 F\n0.135001 0.306557 0.874946 F\n",
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{
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{
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"structure_string": "Ga4 Fe4 N8\n1.0\n5.427438 0.000000 0.000000\n0.000000 6.286087 0.000000\n0.000000 0.000000 5.100552\nGa Fe N\n4 4 8\ndirect\n0.587381 0.377326 0.006077 Ga\n0.412619 0.622674 0.506077 Ga\n0.912619 0.877326 0.506077 Ga\n0.087381 0.122674 0.006077 Ga\n0.573456 0.875477 0.001759 Fe\n0.426544 0.124523 0.501759 Fe\n0.926544 0.375477 0.501759 Fe\n0.073456 0.624523 0.001759 Fe\n0.597234 0.367699 0.395854 N\n0.402766 0.632301 0.895854 N\n0.902766 0.867699 0.895854 N\n0.097234 0.132301 0.395854 N\n0.577330 0.878226 0.366310 N\n0.422669 0.121774 0.866310 N\n0.922670 0.378226 0.866310 N\n0.077330 0.621774 0.366310 N\n",
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],
"chemical_system": "Fe-Ga-N",
"density": 5.862127675195629,
"density_atomic": 0.09194487880777087,
"volume": 174.01730479683587,
"volume_molar": 6.5497294010148055,
"formula_full": "Ga4 Fe4 N8",
"formula_reduced": "GaFeN2",
"formula_anonymous": "ABC2",
"energy": -114.97610131,
"energy_per_atom": -7.186006331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.08810131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1426071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.509000Z",
"spacegroup": 33
}
]
}