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"structure_string": "Y1 Al6 Si30 N45 O3\n1.0\n-7.867781 0.000000 0.000000\n3.887835 6.857634 0.000000\n-0.029319 -0.080399 -17.126248\nY Al Si N O\n1 6 30 45 3\ndirect\n0.675955 0.346157 0.271620 Y\n0.096397 0.514794 0.282443 Al\n0.916040 0.432586 0.449393 Al\n0.925103 0.432202 0.107250 Al\n0.913509 0.747716 0.680288 Al\n0.922984 0.753910 0.349692 Al\n0.914069 0.748055 0.013047 Al\n0.169311 0.241074 0.848411 Si\n0.168729 0.241586 0.519489 Si\n0.170494 0.241828 0.181464 Si\n0.083189 0.517221 0.945167 Si\n0.087863 0.519290 0.616098 Si\n0.089007 0.828591 0.846799 Si\n0.088655 0.828133 0.514756 Si\n0.078837 0.822601 0.180300 Si\n0.486412 0.568521 0.944253 Si\n0.488764 0.568305 0.613065 Si\n0.486478 0.579826 0.279960 Si\n0.428865 0.918110 0.943389 Si\n0.431153 0.919404 0.612287 Si\n0.426383 0.914995 0.278672 Si\n0.252987 0.167707 0.682801 Si\n0.246806 0.172984 0.351426 Si\n0.248674 0.168157 0.014276 Si\n0.514550 0.084183 0.778584 Si\n0.513184 0.083541 0.448652 Si\n0.507816 0.079928 0.110347 Si\n0.744591 0.909515 0.847649 Si\n0.745529 0.910602 0.516644 Si\n0.747962 0.917508 0.179936 Si\n0.836514 0.088634 0.681999 Si\n0.831199 0.085431 0.350627 Si\n0.835618 0.089570 0.011548 Si\n0.568657 0.488117 0.777818 Si\n0.565359 0.489355 0.109368 Si\n0.563119 0.483942 0.447706 Si\n0.913603 0.433958 0.775815 Si\n0.006386 0.014041 0.681418 N\n0.003509 0.015482 0.347283 N\n0.309680 0.319879 0.932346 N\n0.316570 0.319238 0.600931 N\n0.324593 0.323624 0.266063 N\n0.007279 0.680588 0.926770 N\n0.006641 0.677340 0.594822 N\n0.983868 0.664799 0.259071 N\n0.331818 0.666421 0.958304 N\n0.335844 0.668001 0.627538 N\n0.347905 0.680497 0.302755 N\n0.998050 0.997701 0.183175 N\n0.608404 0.655128 0.521429 N\n0.609070 0.653819 0.853970 N\n0.609205 0.656833 0.188899 N\n0.347598 0.961296 0.853836 N\n0.346638 0.959075 0.522489 N\n0.344047 0.959199 0.189839 N\n0.391375 0.046520 0.688357 N\n0.401375 0.062835 0.352546 N\n0.391988 0.049825 0.019971 N\n0.318471 0.312627 0.768222 N\n0.308891 0.318520 0.435212 N\n0.316424 0.312962 0.100361 N\n0.677419 0.989382 0.932266 N\n0.681782 0.995860 0.600549 N\n0.681170 0.010307 0.264249 N\n0.690503 0.009443 0.766956 N\n0.689138 0.011578 0.099028 N\n0.683095 0.000573 0.434335 N\n0.667509 0.333867 0.796807 N\n0.652526 0.328815 0.466122 N\n0.656968 0.330451 0.136719 N\n0.997866 0.995511 0.847827 N\n0.003412 0.012955 0.014142 N\n0.643724 0.586840 0.352910 N\n0.643251 0.602788 0.688958 N\n0.640699 0.600163 0.020938 N\n0.954899 0.346860 0.687822 N\n0.925901 0.332844 0.350485 N\n0.951220 0.341100 0.011881 N\n0.006842 0.678322 0.767337 N\n0.009693 0.688616 0.098916 N\n0.015962 0.690811 0.433724 N\n0.998093 0.996584 0.516334 N\n0.044130 0.382873 0.851633 O\n0.048100 0.377519 0.528501 O\n0.052772 0.374985 0.187585 O\n",
"nsites": 85,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Y",
"density": 3.1837622561264594,
"density_atomic": 0.09198777869059764,
"volume": 924.0357926882749,
"volume_molar": 6.546674836290553,
"formula_full": "Y1 Al6 Si30 N45 O3",
"formula_reduced": "YAl6Si30(N15O)3",
"formula_anonymous": "AB3C6D30E45",
"energy": -701.61953666,
"energy_per_atom": -8.254347490117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.3135366600001,
"band_gap": 2.913000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.068000Z",
"spacegroup": 1
},
{
"id": "mp-1202503",
"created_at": "2022-09-04T14:40:13.455506Z",
"structure_string": "Si2 P8 N4 O26\n1.0\n5.051333 0.000000 0.000000\n-0.801278 7.719019 0.000000\n-0.487444 -0.487809 14.848685\nSi P N O\n2 8 4 26\ndirect\n0.960675 0.939703 0.756918 Si\n0.039325 0.060297 0.243082 Si\n0.432633 0.782490 0.847937 P\n0.567367 0.217510 0.152063 P\n0.157417 0.596376 0.693206 P\n0.842583 0.403624 0.306794 P\n0.837716 0.319469 0.788897 P\n0.162284 0.680531 0.211103 P\n0.488959 0.097118 0.665303 P\n0.511041 0.902883 0.334697 P\n0.307448 0.229421 0.520947 N\n0.692552 0.770579 0.479053 N\n0.623612 0.703226 0.004543 N\n0.376388 0.296774 0.995457 N\n0.409190 0.720096 0.950176 O\n0.590810 0.279904 0.049824 O\n0.220197 0.907087 0.837479 O\n0.779803 0.092913 0.162521 O\n0.715069 0.860414 0.835905 O\n0.284931 0.139586 0.164095 O\n0.356222 0.616915 0.785259 O\n0.643778 0.383085 0.214741 O\n0.307321 0.596050 0.610821 O\n0.692679 0.403950 0.389179 O\n0.957425 0.730041 0.710012 O\n0.042575 0.269959 0.289988 O\n0.004309 0.408541 0.708445 O\n0.995691 0.591459 0.291555 O\n0.800042 0.435031 0.865763 O\n0.199958 0.564969 0.134237 O\n0.958832 0.148951 0.805309 O\n0.041168 0.851049 0.194691 O\n0.554423 0.259787 0.732229 O\n0.445577 0.740213 0.267771 O\n0.513883 0.162763 0.563514 O\n0.486117 0.837237 0.436486 O\n0.704671 0.975943 0.674727 O\n0.295329 0.024057 0.325273 O\n0.205587 0.021767 0.676820 O\n0.794413 0.978233 0.323180 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "N-O-P-Si",
"density": 2.2255595021964423,
"density_atomic": 0.06908820155411409,
"volume": 578.9700571185018,
"volume_molar": 8.716597949482145,
"formula_full": "Si2 P8 N4 O26",
"formula_reduced": "SiP4N2O13",
"formula_anonymous": "AB2C4D13",
"energy": -293.10447730000004,
"energy_per_atom": -7.327611932500001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -275.2424773,
"band_gap": 2.1446,
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"is_magnetic": true,
"total_magnetization": 7.9990864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.515000Z",
"spacegroup": 2
}
]
}