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{
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{
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"structure_string": "Si45 N60\n1.0\n10.366896 0.197627 0.226728\n0.183207 11.090038 -0.420155\n0.210468 -0.440442 10.736013\nSi N\n45 60\ndirect\n0.040326 0.518280 0.513988 Si\n0.724699 0.663724 0.393934 Si\n0.578420 0.061485 0.564365 Si\n0.126880 0.344059 0.287357 Si\n0.406132 0.277258 0.273231 Si\n0.567547 0.410584 0.875662 Si\n0.776102 0.934522 0.960801 Si\n0.908048 0.752607 0.607685 Si\n0.094771 0.631161 0.830037 Si\n0.148982 0.698536 0.087459 Si\n0.393355 0.865035 0.475388 Si\n0.393431 0.793788 0.157655 Si\n0.708036 0.095802 0.102304 Si\n0.537275 0.301538 0.049849 Si\n0.556592 0.431230 0.649758 Si\n0.547674 0.845483 0.812408 Si\n0.867042 0.349880 0.471235 Si\n0.439172 0.031257 0.032096 Si\n0.404543 0.043306 0.289113 Si\n0.024131 0.848325 0.870947 Si\n0.881369 0.022023 0.490032 Si\n0.044557 0.459060 0.023526 Si\n0.161924 0.075620 0.184769 Si\n0.163409 0.129789 0.422213 Si\n0.413224 0.620458 0.843284 Si\n0.323092 0.543493 0.641742 Si\n0.972189 0.742903 0.344834 Si\n0.102351 0.916959 0.531233 Si\n0.651091 0.236511 0.478472 Si\n0.885296 0.494196 0.763194 Si\n0.189583 0.844248 0.338793 Si\n0.661766 0.636938 0.911839 Si\n0.975593 0.113568 0.982693 Si\n0.664380 0.937033 0.352683 Si\n0.281620 0.353890 0.502695 Si\n0.757561 0.730766 0.170721 Si\n0.185130 0.926425 0.998800 Si\n0.887747 0.946556 0.198677 Si\n0.888055 0.329459 0.162246 Si\n0.578723 0.720697 0.620603 Si\n0.490337 0.673931 0.328004 Si\n0.356423 0.505076 0.087589 Si\n0.613380 0.054572 0.800198 Si\n0.649210 0.407494 0.298524 Si\n0.722327 0.476959 0.038343 Si\n0.995551 0.667831 0.482883 N\n0.715934 0.978391 0.499148 N\n0.810058 0.370309 0.312573 N\n0.638608 0.779303 0.298489 N\n0.645402 0.386732 0.135302 N\n0.923523 0.974041 0.901671 N\n0.518588 0.725979 0.905638 N\n0.680334 0.380497 0.549100 N\n0.002554 0.734530 0.744394 N\n0.608865 0.557994 0.351168 N\n0.822179 0.190934 0.480590 N\n0.394467 0.354529 0.127019 N\n0.282578 0.374870 0.340410 N\n0.472718 0.980809 0.877714 N\n0.492285 0.987081 0.417622 N\n0.401619 0.402954 0.602832 N\n0.427191 0.501542 0.933892 N\n0.198199 0.502853 0.554100 N\n0.493606 0.591058 0.684274 N\n0.237500 0.000831 0.307819 N\n0.052475 0.724532 0.965570 N\n0.900660 0.894587 0.343894 N\n0.919736 0.459951 0.608410 N\n0.822292 0.840734 0.087268 N\n0.843184 0.187175 0.085932 N\n0.879075 0.439723 0.050533 N\n0.038259 0.992701 0.122627 N\n0.484135 0.735432 0.493302 N\n0.465815 0.937354 0.155587 N\n0.188741 0.544738 0.062147 N\n0.051244 0.225928 0.716393 N\n0.548645 0.148792 0.071760 N\n0.272036 0.203258 0.504312 N\n0.943069 0.900514 0.590327 N\n0.811024 0.337586 0.803038 N\n0.059350 0.360175 0.144481 N\n0.276860 0.052586 0.732859 N\n0.554103 0.291598 0.347946 N\n0.123363 0.296684 0.704406 N\n0.701091 0.895839 0.822694 N\n0.732833 0.029882 0.242089 N\n0.424294 0.632922 0.173706 N\n0.104323 0.745025 0.240333 N\n0.260384 0.892607 0.562495 N\n0.851041 0.658222 0.278845 N\n0.354573 0.795640 0.323953 N\n0.178575 0.041154 0.775967 N\n0.376533 0.245734 0.822906 N\n0.268604 0.057211 0.052313 N\n0.262002 0.625889 0.780093 N\n0.267993 0.802102 0.059333 N\n0.024426 0.494646 0.857616 N\n0.824524 0.236956 0.814618 N\n0.289616 0.274650 0.884565 N\n0.026661 0.393787 0.412022 N\n0.765631 0.598654 0.795373 N\n0.741808 0.705875 0.554845 N\n0.112988 0.191411 0.286305 N\n0.695957 0.631090 0.063737 N\n0.046937 0.060821 0.497642 N\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 2.8374829796069023,
"density_atomic": 0.0852660675878133,
"volume": 1231.439457341729,
"volume_molar": 7.062763570980864,
"formula_full": "Si45 N60",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -812.26358248,
"energy_per_atom": -7.735843642666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.60358248,
"band_gap": 0.9524999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.386000Z",
"spacegroup": 1
},
{
"id": "mp-1246685",
"created_at": "2022-09-04T14:41:07.944503Z",
"structure_string": "Mg2 Ti1 Fe3 S8\n1.0\n6.182349 -0.002615 3.576907\n2.064121 5.612442 3.567837\n0.010619 -0.004558 7.135380\nMg Ti Fe S\n2 1 3 8\ndirect\n0.874311 0.876983 0.873754 Mg\n0.125723 0.123008 0.126222 Mg\n0.500001 0.000000 0.499998 Ti\n0.500055 0.500019 0.499937 Fe\n0.500039 0.499984 0.000019 Fe\n0.999926 0.500017 0.500027 Fe\n0.744719 0.719348 0.744796 S\n0.254426 0.281239 0.709276 S\n0.269551 0.692150 0.269478 S\n0.709124 0.281320 0.254461 S\n0.730382 0.307783 0.730594 S\n0.290924 0.718637 0.745539 S\n0.255247 0.280679 0.255227 S\n0.745577 0.718827 0.290672 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Fe",
"S"
],
"chemical_system": "Fe-Mg-S-Ti",
"density": 3.492716303457675,
"density_atomic": 0.05657112513738422,
"volume": 247.4760748703635,
"volume_molar": 10.6452554114402,
"formula_full": "Mg2 Ti1 Fe3 S8",
"formula_reduced": "Mg2TiFe3S8",
"formula_anonymous": "AB2C3D8",
"energy": -84.07322803,
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"energy_uncorrected": -80.04922803,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:12.688000Z",
"spacegroup": 166
},
{
"id": "mp-767720",
"created_at": "2022-09-04T14:41:07.909115Z",
"structure_string": "Li4 V8 Si8 O26\n1.0\n6.939269 0.000000 0.000000\n1.728730 7.822037 0.000000\n1.694638 3.680853 9.551170\nLi V Si O\n4 8 8 26\ndirect\n0.775292 0.512859 0.883171 Li\n0.268850 0.956251 0.577386 Li\n0.731150 0.043749 0.422614 Li\n0.224708 0.487141 0.116829 Li\n0.085448 0.189822 0.990772 V\n0.574390 0.194710 0.987674 V\n0.579262 0.553242 0.620979 V\n0.082091 0.555482 0.618989 V\n0.917909 0.444518 0.381011 V\n0.420738 0.446758 0.379021 V\n0.425610 0.805290 0.012326 V\n0.914552 0.810178 0.009228 V\n0.270800 0.585679 0.826832 Si\n0.726545 0.865840 0.715237 Si\n0.375123 0.159343 0.713856 Si\n0.931335 0.164924 0.712558 Si\n0.068665 0.835076 0.287442 Si\n0.624877 0.840657 0.286144 Si\n0.273455 0.134160 0.284763 Si\n0.729200 0.414321 0.173168 Si\n0.869549 0.117801 0.879914 O\n0.213177 0.701251 0.932414 O\n0.501076 0.470286 0.845415 O\n0.093961 0.464248 0.843924 O\n0.711484 0.769436 0.885038 O\n0.383949 0.104267 0.881500 O\n0.868372 0.377974 0.610971 O\n0.392091 0.368991 0.610556 O\n0.281585 0.706669 0.655418 O\n0.786767 0.721367 0.635203 O\n0.170491 0.114799 0.686770 O\n0.519240 0.003338 0.654488 O\n0.876364 0.018023 0.654588 O\n0.123636 0.981977 0.345412 O\n0.480760 0.996662 0.345512 O\n0.829509 0.885201 0.313230 O\n0.213233 0.278633 0.364797 O\n0.718415 0.293331 0.344582 O\n0.607909 0.631009 0.389444 O\n0.131628 0.622026 0.389029 O\n0.616051 0.895733 0.118500 O\n0.288516 0.230564 0.114962 O\n0.906039 0.535752 0.156076 O\n0.498924 0.529714 0.154585 O\n0.786823 0.298749 0.067586 O\n0.130451 0.882199 0.120086 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.4463298011790946,
"density_atomic": 0.08872942506850186,
"volume": 518.4300469036802,
"volume_molar": 6.787084166668185,
"formula_full": "Li4 V8 Si8 O26",
"formula_reduced": "Li2V4Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -379.78485049,
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"updated_at": "2021-11-28T01:35:12.160000Z",
"spacegroup": 2
}
]
}