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{
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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": "Sr4 Fe4 O10\n1.0\n-2.800831 2.889148 7.865144\n2.800831 -2.889148 7.865144\n2.800831 2.889148 -7.865144\nSr Fe O\n4 4 10\ndirect\n0.128083 0.612538 0.523761 Sr\n0.871917 0.395678 0.484455 Sr\n0.588777 0.112538 0.484455 Sr\n0.411223 0.895678 0.523761 Sr\n0.000000 0.999026 0.999026 Fe\n0.500000 0.499026 0.999026 Fe\n0.178083 0.293349 0.971432 Fe\n0.821917 0.793349 0.115266 Fe\n0.244554 0.742336 0.003000 O\n0.755446 0.758446 0.497782 O\n0.239336 0.242336 0.497782 O\n0.760664 0.258446 0.003000 O\n0.189181 0.124295 0.033049 O\n0.810819 0.843868 0.935114 O\n0.591245 0.624295 0.935114 O\n0.408755 0.343868 0.033049 O\n0.121096 0.637284 0.258381 O\n0.878904 0.137284 0.516188 O\n",
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{
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{
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"structure_string": "Cs12 Cu8 I20\n1.0\n10.419579 0.000000 0.000000\n0.000000 11.839414 0.000000\n0.000000 0.000000 14.592535\nCs Cu I\n12 8 20\ndirect\n0.552638 0.987314 0.823878 Cs\n0.052638 0.512686 0.676122 Cs\n0.447362 0.487314 0.176122 Cs\n0.947362 0.012686 0.323878 Cs\n0.447362 0.012686 0.176122 Cs\n0.947362 0.487314 0.323878 Cs\n0.552638 0.512686 0.823878 Cs\n0.052638 0.987314 0.676122 Cs\n0.906625 0.750000 0.048417 Cs\n0.406625 0.750000 0.451583 Cs\n0.093375 0.250000 0.951583 Cs\n0.593375 0.250000 0.548417 Cs\n0.740716 0.250000 0.126695 Cu\n0.286811 0.750000 0.044185 Cu\n0.786811 0.750000 0.455815 Cu\n0.713189 0.250000 0.955815 Cu\n0.213189 0.250000 0.544185 Cu\n0.259284 0.750000 0.873305 Cu\n0.759284 0.750000 0.626695 Cu\n0.240716 0.250000 0.373305 Cu\n0.338941 0.750000 0.709536 I\n0.838941 0.750000 0.790464 I\n0.661059 0.250000 0.290464 I\n0.161059 0.250000 0.209536 I\n0.967199 0.250000 0.513038 I\n0.203353 0.750000 0.210690 I\n0.467199 0.250000 0.986962 I\n0.032801 0.750000 0.486962 I\n0.532801 0.750000 0.013038 I\n0.296647 0.250000 0.710690 I\n0.796647 0.250000 0.789310 I\n0.703353 0.750000 0.289310 I\n0.691899 0.562583 0.550664 I\n0.191899 0.937417 0.949336 I\n0.308101 0.062583 0.449336 I\n0.808101 0.437417 0.050664 I\n0.308101 0.437417 0.449336 I\n0.808101 0.062583 0.050664 I\n0.691899 0.937417 0.550664 I\n0.191899 0.562583 0.949336 I\n",
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{
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"structure_string": "S4 Cl8 O4\n1.0\n6.184555 0.000000 0.000000\n0.000000 8.278800 0.000000\n0.000000 1.498653 9.330499\nS Cl O\n4 8 4\ndirect\n0.062530 0.236464 0.169614 S\n0.562530 0.263536 0.830386 S\n0.937470 0.763536 0.830386 S\n0.437470 0.736464 0.169614 S\n0.201298 0.261007 0.368210 Cl\n0.701298 0.238993 0.631790 Cl\n0.798702 0.738993 0.631790 Cl\n0.298702 0.761007 0.368210 Cl\n0.791544 0.095261 0.248588 Cl\n0.291544 0.404739 0.751412 Cl\n0.208456 0.904739 0.751412 Cl\n0.708456 0.595261 0.248588 Cl\n0.203866 0.133051 0.100138 O\n0.703866 0.366949 0.899862 O\n0.796134 0.866949 0.899862 O\n0.296134 0.633051 0.100138 O\n",
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{
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"structure_string": "Ni4 As12 H12 O4 F72\n1.0\n9.575164 0.000000 0.000000\n0.000000 10.428606 0.000000\n0.000000 0.000000 14.046560\nNi As H O F\n4 12 12 4 72\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.196900 0.705190 0.550563 As\n0.803100 0.294810 0.449437 As\n0.803100 0.294810 0.050563 As\n0.196900 0.705190 0.949437 As\n0.390704 0.477869 0.250000 As\n0.303100 0.205190 0.550563 As\n0.696900 0.794810 0.050563 As\n0.890704 0.022131 0.750000 As\n0.696900 0.794810 0.449437 As\n0.609296 0.522131 0.750000 As\n0.109296 0.977869 0.250000 As\n0.303100 0.205190 0.949437 As\n0.978594 0.623285 0.192743 H\n0.478594 0.876715 0.692743 H\n0.478594 0.876715 0.807257 H\n0.401007 0.993358 0.750000 H\n0.978594 0.623285 0.307257 H\n0.598993 0.006642 0.250000 H\n0.521406 0.123285 0.307257 H\n0.098993 0.493358 0.750000 H\n0.021406 0.376715 0.692743 H\n0.901007 0.506642 0.250000 H\n0.021406 0.376715 0.807257 H\n0.521406 0.123285 0.192743 H\n0.520312 0.068544 0.250000 O\n0.020312 0.431456 0.750000 O\n0.979688 0.568544 0.250000 O\n0.479688 0.931456 0.750000 O\n0.400511 0.121793 0.636594 F\n0.111331 0.975637 0.119544 F\n0.794835 0.712799 0.966064 F\n0.671640 0.421490 0.440176 F\n0.561932 0.672081 0.050148 F\n0.888669 0.024363 0.880456 F\n0.284291 0.788532 0.857864 F\n0.719563 0.076430 0.750000 F\n0.611331 0.524363 0.619544 F\n0.051860 0.816055 0.250000 F\n0.784291 0.711468 0.357864 F\n0.784291 0.711468 0.142136 F\n0.099489 0.621793 0.863406 F\n0.900511 0.378207 0.363406 F\n0.215709 0.288532 0.642136 F\n0.434278 0.473460 0.750000 F\n0.948140 0.183945 0.750000 F\n0.890714 0.378496 0.539629 F\n0.715709 0.211468 0.357864 F\n0.438068 0.327919 0.550148 F\n0.934278 0.026540 0.250000 F\n0.828360 0.921490 0.440176 F\n0.219563 0.423570 0.250000 F\n0.780437 0.576430 0.750000 F\n0.438068 0.327919 0.949852 F\n0.334533 0.636518 0.250000 F\n0.890714 0.378496 0.960371 F\n0.065722 0.973460 0.750000 F\n0.215709 0.288532 0.857864 F\n0.671640 0.421490 0.059824 F\n0.099489 0.621793 0.636594 F\n0.111331 0.975637 0.380456 F\n0.938068 0.172081 0.050148 F\n0.611331 0.524363 0.880456 F\n0.284291 0.788532 0.642136 F\n0.888669 0.024363 0.619544 F\n0.794835 0.712799 0.533936 F\n0.665467 0.363482 0.750000 F\n0.400511 0.121793 0.863406 F\n0.205165 0.287201 0.033936 F\n0.705165 0.212799 0.966064 F\n0.294835 0.787201 0.033936 F\n0.388669 0.475637 0.380456 F\n0.205165 0.287201 0.466064 F\n0.061932 0.827919 0.550148 F\n0.328360 0.578510 0.559824 F\n0.388669 0.475637 0.119544 F\n0.109286 0.621504 0.039629 F\n0.599489 0.878207 0.136594 F\n0.900511 0.378207 0.136594 F\n0.609286 0.878496 0.539629 F\n0.171640 0.078510 0.559824 F\n0.561932 0.672081 0.449852 F\n0.390714 0.121504 0.460371 F\n0.715709 0.211468 0.142136 F\n0.599489 0.878207 0.363406 F\n0.171640 0.078510 0.940176 F\n0.609286 0.878496 0.960371 F\n0.109286 0.621504 0.460371 F\n0.448140 0.316055 0.250000 F\n0.938068 0.172081 0.449852 F\n0.834533 0.863482 0.750000 F\n0.280437 0.923570 0.250000 F\n0.294835 0.787201 0.466064 F\n0.328360 0.578510 0.940176 F\n0.390714 0.121504 0.039629 F\n0.061932 0.827919 0.949852 F\n0.165467 0.136518 0.250000 F\n0.828360 0.921490 0.059824 F\n0.565722 0.526540 0.250000 F\n0.551860 0.683945 0.750000 F\n0.705165 0.212799 0.533936 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
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"As",
"H",
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"F"
],
"chemical_system": "As-F-H-Ni-O",
"density": 3.051811193894006,
"density_atomic": 0.07414653828292798,
"volume": 1402.6278557086148,
"volume_molar": 8.121944597090623,
"formula_full": "Ni4 As12 H12 O4 F72",
"formula_reduced": "NiAs3H3OF18",
"formula_anonymous": "ABC3D3E18",
"energy": -507.39600228,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.2200022800001,
"band_gap": 0.0464999999999999,
"is_gap_direct": false,
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"total_magnetization": 0.0028113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.168000Z",
"spacegroup": 62
},
{
"id": "mp-560441",
"created_at": "2022-09-04T14:40:00.251601Z",
"structure_string": "Ba2 Zn4 Si4 O14\n1.0\n3.999207 -6.542363 0.000000\n3.999207 6.542363 0.000000\n0.000000 0.000000 6.711671\nBa Zn Si O\n2 4 4 14\ndirect\n0.228835 0.228835 0.250000 Ba\n0.771165 0.771165 0.750000 Ba\n0.275768 0.724232 0.500000 Zn\n0.724232 0.275768 0.500000 Zn\n0.275768 0.724232 0.000000 Zn\n0.724232 0.275768 0.000000 Zn\n0.086799 0.324180 0.750000 Si\n0.324180 0.086799 0.750000 Si\n0.675820 0.913201 0.250000 Si\n0.913201 0.675820 0.250000 Si\n0.770014 0.156427 0.250000 O\n0.820319 0.558601 0.455453 O\n0.843573 0.229986 0.750000 O\n0.820319 0.558601 0.044547 O\n0.229986 0.843573 0.750000 O\n0.119499 0.119499 0.750000 O\n0.179681 0.441399 0.544547 O\n0.558601 0.820319 0.455453 O\n0.179681 0.441399 0.955453 O\n0.441399 0.179681 0.955453 O\n0.880501 0.880501 0.250000 O\n0.558601 0.820319 0.044547 O\n0.441399 0.179681 0.544547 O\n0.156427 0.770014 0.250000 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Si-Zn",
"density": 4.1257876870950385,
"density_atomic": 0.0683348216742635,
"volume": 351.21186259038654,
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"formula_full": "Ba2 Zn4 Si4 O14",
"formula_reduced": "BaZn2Si2O7",
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"updated_at": "2021-11-28T01:35:02.345000Z",
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}
]
}