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"structure_string": "Ti19 N25\n1.0\n3.047325 0.000000 0.000000\n1.523663 2.639061 0.000000\n38.091564 21.992175 60.591748\nTi N\n19 25\ndirect\n0.017496 0.017496 0.037901 Ti\n0.980706 0.980706 0.082315 Ti\n0.998952 0.998952 0.160126 Ti\n0.000000 0.000000 0.240000 Ti\n0.001048 0.001048 0.319874 Ti\n0.019294 0.019294 0.397685 Ti\n0.982504 0.982504 0.442099 Ti\n0.040122 0.040122 0.515185 Ti\n0.006833 0.006833 0.559180 Ti\n0.001431 0.001431 0.599828 Ti\n0.000975 0.000975 0.639883 Ti\n0.000997 0.000997 0.679880 Ti\n0.999129 0.999129 0.720104 Ti\n0.000871 0.000871 0.759896 Ti\n0.999003 0.999003 0.800120 Ti\n0.999025 0.999025 0.840117 Ti\n0.998569 0.998569 0.880172 Ti\n0.993167 0.993167 0.920820 Ti\n0.959878 0.959878 0.964815 Ti\n0.466377 0.466377 0.024035 N\n0.499152 0.499152 0.060102 N\n0.531998 0.531998 0.096160 N\n0.464455 0.464455 0.144265 N\n0.532642 0.532642 0.176083 N\n0.466383 0.466383 0.224034 N\n0.533617 0.533617 0.255966 N\n0.467358 0.467358 0.303917 N\n0.535545 0.535545 0.335735 N\n0.468002 0.468002 0.383840 N\n0.500848 0.500848 0.419898 N\n0.533623 0.533623 0.455965 N\n0.472801 0.472801 0.503264 N\n0.492072 0.492072 0.540951 N\n0.502891 0.502891 0.579653 N\n0.500446 0.500446 0.619946 N\n0.500447 0.500447 0.659946 N\n0.500199 0.500199 0.699976 N\n0.500000 0.500000 0.740000 N\n0.499801 0.499801 0.780024 N\n0.499553 0.499553 0.820054 N\n0.499554 0.499554 0.860054 N\n0.497109 0.497109 0.900347 N\n0.507928 0.507928 0.939049 N\n0.527199 0.527199 0.976736 N\n",
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{
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"structure_string": "Li4 V4 Si24 O60\n1.0\n7.177742 -8.560846 0.000000\n7.177742 8.560846 0.000000\n0.000000 0.000000 9.999579\nLi V Si O\n4 4 24 60\ndirect\n0.248329 0.248329 0.000000 Li\n0.251671 0.251671 0.500000 Li\n0.748329 0.748329 0.500000 Li\n0.751671 0.751671 0.000000 Li\n0.343423 0.156577 0.250000 V\n0.156577 0.343423 0.750000 V\n0.843423 0.656577 0.250000 V\n0.656577 0.843423 0.750000 V\n0.759390 0.024353 0.490677 Si\n0.707872 0.076311 0.955524 Si\n0.175389 0.045863 0.803159 Si\n0.975647 0.240610 0.490677 Si\n0.576311 0.207872 0.455524 Si\n0.923689 0.292128 0.955524 Si\n0.524353 0.259390 0.990677 Si\n0.045862 0.175389 0.196841 Si\n0.454137 0.324611 0.696841 Si\n0.792128 0.423689 0.455524 Si\n0.740610 0.475647 0.990677 Si\n0.324611 0.454138 0.303159 Si\n0.675389 0.545862 0.696841 Si\n0.259390 0.524353 0.009323 Si\n0.207872 0.576311 0.544476 Si\n0.545862 0.675389 0.303159 Si\n0.954137 0.824611 0.803159 Si\n0.475647 0.740610 0.009323 Si\n0.076311 0.707872 0.044476 Si\n0.423689 0.792128 0.544476 Si\n0.024353 0.759390 0.509323 Si\n0.824611 0.954137 0.196841 Si\n0.292128 0.923689 0.044476 Si\n0.240610 0.975647 0.509323 Si\n0.659543 0.991739 0.826146 O\n0.956851 0.043149 0.191070 O\n0.890386 0.109614 0.522010 O\n0.263578 0.009029 0.921205 O\n0.240962 0.031358 0.660197 O\n0.650745 0.103116 0.504429 O\n0.829873 0.170127 0.910869 O\n0.491739 0.159543 0.326146 O\n0.261505 0.092024 0.408638 O\n0.603116 0.150745 0.004429 O\n0.186470 0.164451 0.168643 O\n0.490971 0.236422 0.578795 O\n0.164451 0.186470 0.831357 O\n0.468642 0.259038 0.839803 O\n0.407976 0.238495 0.091362 O\n0.896884 0.349255 0.504429 O\n0.008261 0.340457 0.826146 O\n0.670127 0.329873 0.410869 O\n0.092024 0.261505 0.591362 O\n0.849255 0.396884 0.004429 O\n0.031358 0.240962 0.339803 O\n0.335549 0.313530 0.331357 O\n0.009029 0.263578 0.078795 O\n0.313530 0.335549 0.668643 O\n0.609614 0.390386 0.022010 O\n0.543149 0.456851 0.691070 O\n0.840457 0.508261 0.326146 O\n0.238495 0.407976 0.908638 O\n0.763578 0.509029 0.578795 O\n0.740962 0.531358 0.839803 O\n0.259038 0.468642 0.160197 O\n0.236422 0.490971 0.421205 O\n0.761505 0.592024 0.091362 O\n0.159543 0.491739 0.673854 O\n0.456851 0.543149 0.308930 O\n0.390386 0.609614 0.977990 O\n0.686470 0.664451 0.331357 O\n0.990971 0.736422 0.921205 O\n0.664451 0.686470 0.668643 O\n0.968642 0.759038 0.660197 O\n0.150745 0.603116 0.995571 O\n0.907976 0.738495 0.408638 O\n0.329873 0.670127 0.589131 O\n0.991739 0.659543 0.173854 O\n0.103116 0.650745 0.495571 O\n0.592024 0.761505 0.908638 O\n0.531358 0.740962 0.160197 O\n0.835549 0.813530 0.168643 O\n0.509029 0.763578 0.421205 O\n0.813530 0.835549 0.831357 O\n0.396884 0.849255 0.995571 O\n0.738495 0.907976 0.591362 O\n0.508261 0.840457 0.673854 O\n0.170127 0.829873 0.089131 O\n0.349255 0.896884 0.495571 O\n0.759038 0.968642 0.339803 O\n0.736422 0.990971 0.078795 O\n0.109614 0.890386 0.477990 O\n0.043149 0.956851 0.808930 O\n0.340457 0.008261 0.173854 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.5208024933227873,
"density_atomic": 0.07486375169703292,
"volume": 1228.899138962685,
"volume_molar": 8.044134342039227,
"formula_full": "Li4 V4 Si24 O60",
"formula_reduced": "LiV(Si2O5)3",
"formula_anonymous": "ABC6D15",
"energy": -750.41263741,
"energy_per_atom": -8.156659102282608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.39263741,
"band_gap": 2.0867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.444000Z",
"spacegroup": 64
},
{
"id": "mp-507",
"created_at": "2022-09-04T14:47:07.960188Z",
"structure_string": "Si2 Ni4\n1.0\n1.952151 -3.381224 0.000000\n1.952151 3.381224 0.000000\n0.000000 0.000000 4.976871\nSi Ni\n2 4\ndirect\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-Si",
"density": 7.3533572898225685,
"density_atomic": 0.09132244284276843,
"volume": 65.70126480661838,
"volume_molar": 6.594371079591501,
"formula_full": "Si2 Ni4",
"formula_reduced": "SiNi2",
"formula_anonymous": "AB2",
"energy": -36.84253435,
"energy_per_atom": -6.140422391666667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -36.98453435,
"band_gap": 0.0,
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"total_magnetization": 0.0016927,
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"updated_at": "2021-11-28T01:37:51.598000Z",
"spacegroup": 194
}
]
}