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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:43.130601Z",
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{
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{
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"chemical_system": "Cr-N-O",
"density": 1.7837386810077183,
"density_atomic": 0.06231149106314541,
"volume": 1011.0494697704612,
"volume_molar": 9.664574956001719,
"formula_full": "Cr3 N15 O45",
"formula_reduced": "Cr(NO3)5",
"formula_anonymous": "AB5C15",
"energy": -429.02838532,
"energy_per_atom": -6.80997437015873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.11638532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9067765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.033000Z",
"spacegroup": 154
},
{
"id": "mp-674499",
"created_at": "2022-09-04T14:39:49.599804Z",
"structure_string": "Nb17 Ir3 S40\n1.0\n1.718702 19.040426 0.000000\n-1.718702 19.040426 0.000000\n0.000000 15.858152 18.971053\nNb Ir S\n17 3 40\ndirect\n0.591222 0.591222 0.406060 Nb\n0.000000 0.000000 0.500000 Nb\n0.408778 0.408778 0.593940 Nb\n0.799892 0.799892 0.950921 Nb\n0.200108 0.200108 0.049079 Nb\n0.209643 0.209643 0.790681 Nb\n0.000138 0.000138 0.249970 Nb\n0.590703 0.590703 0.910038 Nb\n0.600197 0.600197 0.149360 Nb\n0.799649 0.799649 0.450092 Nb\n0.790357 0.790357 0.209319 Nb\n0.399575 0.399575 0.349803 Nb\n0.409297 0.409297 0.089962 Nb\n0.200351 0.200351 0.549908 Nb\n0.600425 0.600425 0.650197 Nb\n0.999862 0.999862 0.750030 Nb\n0.399803 0.399803 0.850640 Nb\n0.792021 0.792021 0.706193 Ir\n0.000000 0.000000 0.000000 Ir\n0.207979 0.207979 0.293807 Ir\n0.333588 0.333588 0.979244 S\n0.670660 0.670660 0.278900 S\n0.732918 0.732918 0.078756 S\n0.066690 0.066690 0.366433 S\n0.133676 0.133676 0.177880 S\n0.467451 0.467451 0.468014 S\n0.533674 0.533674 0.278227 S\n0.532549 0.532549 0.531986 S\n0.863496 0.863496 0.584910 S\n0.866324 0.866324 0.822120 S\n0.933310 0.933310 0.633567 S\n0.933248 0.933248 0.378381 S\n0.268321 0.268321 0.667100 S\n0.267082 0.267082 0.921244 S\n0.329340 0.329340 0.721100 S\n0.333591 0.333591 0.477948 S\n0.666054 0.666054 0.779091 S\n0.666412 0.666412 0.020756 S\n0.733673 0.733673 0.578662 S\n0.733776 0.733776 0.831885 S\n0.066412 0.066412 0.121091 S\n0.063601 0.063601 0.872289 S\n0.133812 0.133812 0.678893 S\n0.131716 0.131716 0.924348 S\n0.466487 0.466487 0.221667 S\n0.472514 0.472514 0.965772 S\n0.527486 0.527486 0.034228 S\n0.533513 0.533513 0.778333 S\n0.866188 0.866188 0.321107 S\n0.868284 0.868284 0.075652 S\n0.933588 0.933588 0.878909 S\n0.936399 0.936399 0.127711 S\n0.266224 0.266224 0.168115 S\n0.266327 0.266327 0.421338 S\n0.333946 0.333946 0.220909 S\n0.666409 0.666409 0.522052 S\n0.731679 0.731679 0.332900 S\n0.066752 0.066752 0.621619 S\n0.136504 0.136504 0.415090 S\n0.466326 0.466326 0.721773 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nb",
"Ir",
"S"
],
"chemical_system": "Ir-Nb-S",
"density": 4.598747765888983,
"density_atomic": 0.04832285377073578,
"volume": 1241.6485227603812,
"volume_molar": 12.462303630848465,
"formula_full": "Nb17 Ir3 S40",
"formula_reduced": "Nb17Ir3S40",
"formula_anonymous": "A3B17C40",
"energy": -433.17366104,
"energy_per_atom": -7.2195610173333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.05366104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.184000Z",
"spacegroup": 12
}
]
}