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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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"created_at": "2022-09-04T14:47:38.426806Z",
"structure_string": "Ba1 Be1 Si1\n1.0\n2.063575 -3.574216 0.000000\n2.063575 3.574216 0.000000\n0.000000 0.000000 4.929623\nBa Be Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Be\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "La4 Ti9 Si4 O30\n1.0\n2.890732 6.871058 0.000000\n-2.890732 6.871058 0.000000\n0.000000 5.501032 14.272435\nLa Ti Si O\n4 9 4 30\ndirect\n0.891891 0.891891 0.313550 La\n0.612561 0.612561 0.308489 La\n0.108109 0.108109 0.686450 La\n0.387439 0.387439 0.691511 La\n0.560306 0.560306 0.116951 Ti\n0.403286 0.933041 0.890383 Ti\n0.904207 0.904207 0.880671 Ti\n0.000000 0.000000 0.500000 Ti\n0.066959 0.596714 0.109617 Ti\n0.933041 0.403286 0.890383 Ti\n0.439694 0.439694 0.883049 Ti\n0.596714 0.066959 0.109617 Ti\n0.095793 0.095793 0.119329 Ti\n0.758393 0.758393 0.677630 Si\n0.241607 0.241607 0.322370 Si\n0.629713 0.629713 0.534484 Si\n0.370287 0.370287 0.465516 Si\n0.711331 0.212959 0.783752 O\n0.489135 0.966148 0.739060 O\n0.921677 0.921677 0.134434 O\n0.573392 0.573392 0.883655 O\n0.721196 0.721196 0.134257 O\n0.307687 0.307687 0.392170 O\n0.078323 0.078323 0.865566 O\n0.770233 0.770233 0.880104 O\n0.131512 0.637074 0.975045 O\n0.362926 0.868488 0.024955 O\n0.426608 0.426608 0.116345 O\n0.637074 0.131512 0.975045 O\n0.510865 0.033852 0.260940 O\n0.212959 0.711331 0.783752 O\n0.692313 0.692313 0.607830 O\n0.321454 0.788627 0.566758 O\n0.788627 0.321454 0.566758 O\n0.678546 0.211373 0.433242 O\n0.229767 0.229767 0.119896 O\n0.882886 0.882886 0.617697 O\n0.211373 0.678546 0.433242 O\n0.278804 0.278804 0.865743 O\n0.117114 0.117114 0.382303 O\n0.288669 0.787041 0.216248 O\n0.296544 0.296544 0.574230 O\n0.703456 0.703456 0.425770 O\n0.868488 0.362926 0.024955 O\n0.033852 0.510865 0.260940 O\n0.787041 0.288669 0.216248 O\n0.966148 0.489135 0.739060 O\n",
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{
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"id": "mp-1178820",
"created_at": "2022-09-04T14:47:57.639767Z",
"structure_string": "V4 N4 O12\n1.0\n3.210251 0.000000 0.000000\n0.000000 6.014614 0.000000\n0.000000 0.000000 18.122809\nV N O\n4 4 12\ndirect\n0.521952 0.250000 0.305438 V\n0.478048 0.750000 0.694562 V\n0.521952 0.750000 0.194562 V\n0.478048 0.250000 0.805438 V\n0.278501 0.250000 0.044701 N\n0.721499 0.750000 0.955299 N\n0.278501 0.750000 0.455299 N\n0.721499 0.250000 0.544701 N\n0.525199 0.000000 0.250000 O\n0.474801 0.500000 0.750000 O\n0.474801 0.000000 0.750000 O\n0.525199 0.500000 0.250000 O\n0.022240 0.250000 0.354684 O\n0.977760 0.750000 0.645316 O\n0.022240 0.750000 0.145316 O\n0.977760 0.250000 0.854684 O\n0.466228 0.250000 0.499147 O\n0.533772 0.750000 0.500853 O\n0.466228 0.750000 0.000853 O\n0.533772 0.250000 0.999147 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"N",
"O"
],
"chemical_system": "N-O-V",
"density": 2.1439231689975435,
"density_atomic": 0.057155460938950874,
"volume": 349.92281877251384,
"volume_molar": 10.536422348920246,
"formula_full": "V4 N4 O12",
"formula_reduced": "VNO3",
"formula_anonymous": "ABC3",
"energy": -155.70766912000002,
"energy_per_atom": -7.785383456000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.66366912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9986438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.674000Z",
"spacegroup": 57
}
]
}