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{
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"results": [
{
"id": "mp-1245165",
"created_at": "2022-09-04T14:41:45.808716Z",
"structure_string": "Ga50 N50\n1.0\n11.082187 0.017022 0.235993\n0.015405 11.436848 -0.058165\n0.241303 -0.057368 11.636566\nGa N\n50 50\ndirect\n0.130588 0.596650 0.558314 Ga\n0.325615 0.432659 0.408757 Ga\n0.953846 0.591916 0.827683 Ga\n0.927346 0.724300 0.657840 Ga\n0.368687 0.214870 0.261762 Ga\n0.485359 0.631385 0.756658 Ga\n0.633795 0.799854 0.630181 Ga\n0.158918 0.778811 0.191996 Ga\n0.363093 0.499226 0.154935 Ga\n0.917887 0.895015 0.164708 Ga\n0.196647 0.808453 0.813070 Ga\n0.189472 0.983942 0.035128 Ga\n0.726178 0.527408 0.689334 Ga\n0.795833 0.260779 0.892731 Ga\n0.067978 0.200908 0.391331 Ga\n0.434273 0.868606 0.901168 Ga\n0.727632 0.193490 0.456932 Ga\n0.661923 0.524007 0.973252 Ga\n0.795554 0.598565 0.207701 Ga\n0.895307 0.036152 0.585695 Ga\n0.939917 0.009765 0.341074 Ga\n0.513775 0.670972 0.141324 Ga\n0.837153 0.343238 0.333147 Ga\n0.587204 0.422942 0.289331 Ga\n0.320958 0.386618 0.615906 Ga\n0.578822 0.053737 0.363224 Ga\n0.114878 0.167217 0.150749 Ga\n0.061822 0.452014 0.298561 Ga\n0.263371 0.673866 0.345464 Ga\n0.687326 0.935923 0.994955 Ga\n0.976213 0.377540 0.059235 Ga\n0.463350 0.587855 0.511473 Ga\n0.117291 0.296143 0.703551 Ga\n0.957590 0.393399 0.577817 Ga\n0.448960 0.928916 0.144203 Ga\n0.978430 0.069691 0.938367 Ga\n0.828212 0.980889 0.786258 Ga\n0.748897 0.750132 0.873818 Ga\n0.345546 0.809072 0.627441 Ga\n0.947383 0.765805 0.378425 Ga\n0.818896 0.146502 0.150778 Ga\n0.692944 0.851077 0.266571 Ga\n0.141287 0.062534 0.779076 Ga\n0.249413 0.531909 0.813778 Ga\n0.273129 0.994660 0.315627 Ga\n0.115592 0.611642 0.036827 Ga\n0.126823 0.910293 0.475908 Ga\n0.431607 0.814982 0.400070 Ga\n0.762659 0.601259 0.456976 Ga\n0.964316 0.776073 0.956915 Ga\n0.350628 0.111092 0.552818 N\n0.695885 0.349935 0.662535 N\n0.553497 0.270006 0.496268 N\n0.030403 0.062039 0.476921 N\n0.181266 0.533681 0.385756 N\n0.269074 0.942991 0.887701 N\n0.899844 0.462359 0.219493 N\n0.165495 0.663031 0.881202 N\n0.703885 0.902799 0.438459 N\n0.464576 0.613207 0.924701 N\n0.862331 0.540937 0.580987 N\n0.778756 0.821577 0.715961 N\n0.016561 0.445127 0.891061 N\n0.701390 0.366890 0.021695 N\n0.300572 0.209809 0.868454 N\n0.119665 0.410110 0.835267 N\n0.455923 0.185908 0.058330 N\n0.602387 0.058613 0.658360 N\n0.995009 0.348393 0.418174 N\n0.674528 0.623110 0.101440 N\n0.131311 0.385049 0.148998 N\n0.205072 0.472442 0.100564 N\n0.517974 0.310550 0.835331 N\n0.842677 0.758644 0.242078 N\n0.035750 0.867834 0.625998 N\n0.268513 0.909267 0.162475 N\n0.618458 0.627220 0.587980 N\n0.525730 0.809541 0.244914 N\n0.089744 0.899141 0.719958 N\n0.690293 0.261381 0.192537 N\n0.588051 0.090619 0.749337 N\n0.016676 0.920208 0.027211 N\n0.804744 0.955576 0.455781 N\n0.957920 0.157780 0.250926 N\n0.442595 0.062253 0.264903 N\n0.210377 0.159047 0.297405 N\n0.449405 0.709644 0.982883 N\n0.663391 0.348720 0.127140 N\n0.767739 0.304784 0.596416 N\n0.910420 0.209798 0.016987 N\n0.756775 0.978920 0.148610 N\n0.322615 0.055122 0.628782 N\n0.516942 0.313923 0.580500 N\n0.263295 0.264674 0.942924 N\n0.408559 0.373579 0.265952 N\n0.359449 0.551763 0.672211 N\n0.485231 0.804907 0.737322 N\n0.543039 0.163628 0.012189 N\n0.488411 0.404411 0.835444 N\n0.755619 0.578333 0.842491 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.71569513042695,
"density_atomic": 0.06783394629741082,
"volume": 1474.188152957525,
"volume_molar": 8.877768563834627,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.00734453,
"energy_per_atom": -5.620073445299999,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.95734453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.968000Z",
"spacegroup": 1
},
{
"id": "mp-1198110",
"created_at": "2022-09-04T14:41:05.751927Z",
"structure_string": "Ba8 B20 H4 O40\n1.0\n8.757640 0.000000 0.000000\n0.000000 6.707974 0.000000\n0.000000 0.902820 14.849017\nBa B H O\n8 20 4 40\ndirect\n0.653246 0.500155 0.106690 Ba\n0.153246 0.499845 0.393310 Ba\n0.346754 0.499845 0.893310 Ba\n0.846754 0.500155 0.606690 Ba\n0.487846 0.954917 0.279086 Ba\n0.987846 0.045083 0.220914 Ba\n0.512154 0.045083 0.720914 Ba\n0.012154 0.954917 0.779086 Ba\n0.763476 0.209394 0.389592 B\n0.263476 0.790606 0.110408 B\n0.236524 0.790606 0.610408 B\n0.736524 0.209394 0.889592 B\n0.327268 0.461007 0.191395 B\n0.827268 0.538993 0.308605 B\n0.672732 0.538993 0.808605 B\n0.172732 0.461007 0.691395 B\n0.685551 0.833715 0.921925 B\n0.185551 0.166285 0.578075 B\n0.314449 0.166285 0.078075 B\n0.814449 0.833715 0.421925 B\n0.808794 0.053466 0.549875 B\n0.308794 0.946534 0.950125 B\n0.191206 0.946534 0.450125 B\n0.691206 0.053466 0.049875 B\n0.545190 0.438635 0.325151 B\n0.045190 0.561365 0.174849 B\n0.454810 0.561365 0.674849 B\n0.954810 0.438635 0.825151 B\n0.012506 0.399055 0.058800 H\n0.512506 0.600945 0.441200 H\n0.987494 0.600945 0.941200 H\n0.487494 0.399055 0.558800 H\n0.368562 0.670446 0.167813 O\n0.868562 0.329554 0.332187 O\n0.631438 0.329554 0.832187 O\n0.131438 0.670446 0.667813 O\n0.956275 0.426839 0.113224 O\n0.456275 0.573161 0.386776 O\n0.043725 0.573161 0.886776 O\n0.543725 0.426839 0.613224 O\n0.604127 0.261867 0.376164 O\n0.104127 0.738133 0.123836 O\n0.395873 0.738133 0.623836 O\n0.895873 0.261867 0.876164 O\n0.432212 0.369534 0.258713 O\n0.932212 0.630466 0.241287 O\n0.567788 0.630466 0.741287 O\n0.067788 0.369534 0.758713 O\n0.650772 0.645518 0.898890 O\n0.150772 0.354482 0.601110 O\n0.349228 0.354482 0.101110 O\n0.849228 0.645518 0.398890 O\n0.167570 0.437903 0.219336 O\n0.667570 0.562097 0.280664 O\n0.832430 0.562097 0.780664 O\n0.332430 0.437903 0.719336 O\n0.783404 0.991744 0.361793 O\n0.283404 0.008256 0.138207 O\n0.216596 0.008256 0.638207 O\n0.716596 0.991744 0.861793 O\n0.688496 0.074310 0.138679 O\n0.188496 0.925690 0.361321 O\n0.311504 0.925690 0.861321 O\n0.811504 0.074310 0.638679 O\n0.808164 0.214777 0.486354 O\n0.308164 0.785223 0.013646 O\n0.191836 0.785223 0.513646 O\n0.691836 0.214777 0.986354 O\n0.690696 0.860077 0.014752 O\n0.190696 0.139923 0.485248 O\n0.309304 0.139923 0.985248 O\n0.809304 0.860077 0.514752 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 3.72883126337173,
"density_atomic": 0.08253845450733044,
"volume": 872.3206707681388,
"volume_molar": 7.296163704476874,
"formula_full": "Ba8 B20 H4 O40",
"formula_reduced": "Ba2B5HO10",
"formula_anonymous": "AB2C5D10",
"energy": -571.4454469,
"energy_per_atom": -7.936742318055555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -543.9654469,
"band_gap": 4.787400000000001,
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"is_magnetic": false,
"total_magnetization": 0.0002039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.369000Z",
"spacegroup": 14
},
{
"id": "mp-643575",
"created_at": "2022-09-04T14:48:26.386929Z",
"structure_string": "Co4 H48 Br8 O56\n1.0\n7.852783 -0.003379 -0.000770\n3.922857 6.800010 6.115645\n0.004653 -13.608564 12.237900\nCo H Br O\n4 48 8 56\ndirect\n0.500033 0.999940 0.499947 Co\n0.249974 0.500044 0.750037 Co\n0.999968 0.000058 0.000054 Co\n0.750022 0.499958 0.249963 Co\n0.437776 0.523975 0.627994 H\n0.187787 0.023994 0.878048 H\n0.937789 0.524038 0.127989 H\n0.687777 0.024002 0.377933 H\n0.739358 0.723272 0.528329 H\n0.489338 0.223307 0.778432 H\n0.239334 0.723324 0.028441 H\n0.989333 0.223291 0.278324 H\n0.987858 0.422716 0.678738 H\n0.737837 0.922726 0.928772 H\n0.487834 0.422702 0.178715 H\n0.237880 0.922685 0.428675 H\n0.589385 0.422945 0.678550 H\n0.339399 0.922949 0.928589 H\n0.089422 0.422917 0.178525 H\n0.839410 0.922915 0.428486 H\n0.536888 0.723302 0.528329 H\n0.286860 0.223339 0.778436 H\n0.036868 0.723349 0.028441 H\n0.786883 0.223317 0.278337 H\n0.038508 0.523862 0.628097 H\n0.788479 0.023887 0.878150 H\n0.538436 0.523929 0.128092 H\n0.288484 0.023891 0.378037 H\n0.562217 0.475978 0.371957 H\n0.312222 0.976022 0.621987 H\n0.062225 0.476000 0.872059 H\n0.812204 0.975987 0.122032 H\n0.260663 0.276687 0.471551 H\n0.010646 0.776720 0.721652 H\n0.760646 0.276719 0.971680 H\n0.510678 0.776679 0.221589 H\n0.012177 0.577269 0.321232 H\n0.762143 0.077282 0.571246 H\n0.512128 0.577305 0.821312 H\n0.262149 0.077317 0.071304 H\n0.410605 0.577050 0.321422 H\n0.160620 0.077054 0.571435 H\n0.910599 0.577075 0.821504 H\n0.660558 0.077093 0.071489 H\n0.463144 0.276653 0.471550 H\n0.213118 0.776687 0.721649 H\n0.963101 0.276696 0.971682 H\n0.713136 0.776654 0.221577 H\n0.961544 0.476090 0.371853 H\n0.711497 0.976139 0.621884 H\n0.461506 0.476117 0.871955 H\n0.211550 0.976089 0.121930 H\n0.835917 0.328104 0.497355 Br\n0.585904 0.828117 0.747547 Br\n0.335888 0.328160 0.997597 Br\n0.085928 0.828085 0.247398 Br\n0.164110 0.671855 0.502410 Br\n0.914083 0.171903 0.752620 Br\n0.664083 0.671895 0.002631 Br\n0.414091 0.171878 0.252438 Br\n0.768698 0.462263 0.564513 O\n0.518697 0.962233 0.814699 O\n0.268672 0.462321 0.064722 O\n0.018665 0.962326 0.314511 O\n0.231298 0.537750 0.435257 O\n0.981303 0.037744 0.685465 O\n0.731330 0.537678 0.935506 O\n0.481339 0.037683 0.185329 O\n0.916639 0.166550 0.530761 O\n0.666629 0.666555 0.780946 O\n0.416607 0.166618 0.031008 O\n0.166610 0.666598 0.280852 O\n0.659771 0.337815 0.445183 O\n0.409749 0.837851 0.695363 O\n0.159753 0.337853 0.945408 O\n0.909827 0.837723 0.195211 O\n0.002332 0.338107 0.445218 O\n0.752318 0.838142 0.695402 O\n0.502322 0.338142 0.945446 O\n0.252392 0.838006 0.195254 O\n0.083371 0.833437 0.469029 O\n0.833370 0.333449 0.719208 O\n0.583380 0.833410 0.969195 O\n0.333395 0.333390 0.218997 O\n0.340270 0.662108 0.554595 O\n0.090223 0.162189 0.804797 O\n0.840199 0.662241 0.054810 O\n0.590207 0.162212 0.304634 O\n0.997700 0.661822 0.554559 O\n0.747663 0.161904 0.804759 O\n0.497641 0.661950 0.054775 O\n0.247633 0.161924 0.304586 O\n0.456919 0.463647 0.668894 O\n0.206924 0.963654 0.918941 O\n0.956965 0.463527 0.168819 O\n0.706953 0.963530 0.418779 O\n0.612422 0.774858 0.513106 O\n0.362392 0.274901 0.763211 O\n0.112389 0.774920 0.013219 O\n0.862398 0.274868 0.263096 O\n0.079642 0.463451 0.668963 O\n0.829642 0.963435 0.919000 O\n0.579678 0.463360 0.168902 O\n0.329737 0.963334 0.418845 O\n0.543073 0.536366 0.331082 O\n0.293091 0.036342 0.581086 O\n0.043062 0.536440 0.831205 O\n0.793014 0.036493 0.081200 O\n0.387610 0.225093 0.486775 O\n0.137587 0.725132 0.736873 O\n0.887583 0.225137 0.986904 O\n0.637614 0.725100 0.236820 O\n0.920383 0.536545 0.331004 O\n0.670364 0.036542 0.581018 O\n0.420283 0.536644 0.831131 O\n0.170273 0.036694 0.081138 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.310998806198954,
"density_atomic": 0.0887363083833412,
"volume": 1307.2439243120136,
"volume_molar": 6.786557689535975,
"formula_full": "Co4 H48 Br8 O56",
"formula_reduced": "CoH12(BrO7)2",
"formula_anonymous": "AB2C12D14",
"energy": -589.01981048,
"energy_per_atom": -5.077756986896552,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -543.99581048,
"band_gap": 2.1314,
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"updated_at": "2021-11-28T01:39:35.699000Z",
"spacegroup": 164
},
{
"id": "mp-1253145",
"created_at": "2022-09-04T14:39:30.495848Z",
"structure_string": "Li18 V6 Si12 O42\n1.0\n8.597536 -0.014537 -0.000881\n-4.311523 7.458393 0.021444\n-0.001543 0.036097 13.151806\nLi V Si O\n18 6 12 42\ndirect\n0.025331 0.688687 0.900615 Li\n0.022221 0.694013 0.566081 Li\n0.334052 0.667739 0.228511 Li\n0.330185 0.662425 0.729070 Li\n0.000570 0.999656 0.435684 Li\n0.999556 0.998067 0.935845 Li\n0.307670 0.331107 0.563903 Li\n0.310447 0.335258 0.899775 Li\n0.667311 0.975033 0.900661 Li\n0.672699 0.978109 0.567463 Li\n0.327228 0.022686 0.066644 Li\n0.333589 0.023818 0.397857 Li\n0.688850 0.663336 0.401320 Li\n0.693521 0.670989 0.064912 Li\n0.658900 0.327323 0.232347 Li\n0.666003 0.332800 0.728753 Li\n0.977519 0.308305 0.065612 Li\n0.975705 0.308974 0.401114 Li\n0.996251 0.996372 0.227589 V\n0.004233 0.003873 0.727809 V\n0.333580 0.667170 0.510326 V\n0.334824 0.667676 0.956073 V\n0.666092 0.332636 0.456586 V\n0.665911 0.333246 0.010403 V\n0.026232 0.673572 0.345492 Si\n0.023865 0.671694 0.121397 Si\n0.326443 0.352683 0.121357 Si\n0.324533 0.351450 0.344479 Si\n0.649266 0.976951 0.121719 Si\n0.649171 0.974585 0.345611 Si\n0.351323 0.026006 0.845841 Si\n0.351825 0.023453 0.621407 Si\n0.675509 0.648349 0.844680 Si\n0.673551 0.648685 0.621570 Si\n0.975291 0.327592 0.621514 Si\n0.973818 0.326489 0.845401 Si\n0.131848 0.926973 0.841482 O\n0.133293 0.924179 0.627393 O\n0.128708 0.694127 0.233441 O\n0.186242 0.755862 0.036897 O\n0.188209 0.757793 0.430122 O\n0.117881 0.541092 0.604949 O\n0.118947 0.538990 0.859202 O\n0.070353 0.204038 0.842132 O\n0.421668 0.883749 0.862820 O\n0.075824 0.210422 0.628507 O\n0.423563 0.882357 0.606812 O\n0.244898 0.434428 0.036719 O\n0.241478 0.427220 0.430540 O\n0.304757 0.435834 0.232832 O\n0.203128 0.132143 0.339367 O\n0.567866 0.870631 0.234031 O\n0.207348 0.135148 0.127820 O\n0.570647 0.812278 0.430816 O\n0.572878 0.815993 0.037034 O\n0.460004 0.578489 0.605964 O\n0.462614 0.580885 0.860351 O\n0.537720 0.419640 0.359497 O\n0.540153 0.423369 0.105414 O\n0.431072 0.187087 0.536817 O\n0.428327 0.188289 0.929583 O\n0.792960 0.866296 0.628513 O\n0.433092 0.128578 0.733310 O\n0.797530 0.867365 0.839658 O\n0.694337 0.564142 0.733301 O\n0.759346 0.570597 0.929735 O\n0.755735 0.569644 0.536733 O\n0.574922 0.116687 0.106570 O\n0.925861 0.791482 0.127668 O\n0.579724 0.117937 0.359653 O\n0.929123 0.795391 0.341597 O\n0.882463 0.461057 0.362525 O\n0.881096 0.458481 0.106283 O\n0.811349 0.242079 0.930035 O\n0.813162 0.242656 0.537264 O\n0.870275 0.304700 0.733355 O\n0.867748 0.078652 0.128503 O\n0.868774 0.072436 0.341822 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.837335289946124,
"density_atomic": 0.09258017714595201,
"volume": 842.5129698880737,
"volume_molar": 6.504784226655924,
"formula_full": "Li18 V6 Si12 O42",
"formula_reduced": "Li3VSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -583.05357409,
"energy_per_atom": -7.475045821666667,
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"band_gap": 2.2957,
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{
"id": "mp-1245013",
"created_at": "2022-09-04T14:46:30.753058Z",
"structure_string": "Ga50 N50\n1.0\n11.580145 0.258180 0.106838\n0.256245 11.822443 -0.077714\n0.116111 -0.071070 11.335535\nGa N\n50 50\ndirect\n0.015022 0.637835 0.612636 Ga\n0.227718 0.597445 0.390138 Ga\n0.139554 0.653772 0.802595 Ga\n0.817175 0.780805 0.526404 Ga\n0.229935 0.246440 0.244576 Ga\n0.439236 0.533596 0.803420 Ga\n0.475348 0.755179 0.799299 Ga\n0.123333 0.063098 0.103984 Ga\n0.531266 0.513650 0.542593 Ga\n0.929176 0.982745 0.252484 Ga\n0.215005 0.890870 0.875829 Ga\n0.137442 0.149194 0.860212 Ga\n0.693932 0.489747 0.910194 Ga\n0.804098 0.252483 0.911691 Ga\n0.021806 0.240126 0.363764 Ga\n0.479867 0.990364 0.784040 Ga\n0.762912 0.195588 0.443855 Ga\n0.563010 0.647080 0.037732 Ga\n0.694552 0.443331 0.400075 Ga\n0.875715 0.025645 0.512752 Ga\n0.028870 0.723513 0.306866 Ga\n0.551705 0.720077 0.333994 Ga\n0.908312 0.304443 0.612743 Ga\n0.501960 0.137383 0.142599 Ga\n0.476164 0.252565 0.390656 Ga\n0.572396 0.876597 0.084851 Ga\n0.130941 0.437030 0.176395 Ga\n0.948028 0.508371 0.387558 Ga\n0.346610 0.784651 0.415829 Ga\n0.821684 0.036907 0.023506 Ga\n0.932591 0.578333 0.856578 Ga\n0.657289 0.331586 0.694853 Ga\n0.946505 0.105179 0.724992 Ga\n0.131506 0.456567 0.550472 Ga\n0.391749 0.030841 0.979887 Ga\n0.018598 0.253152 0.027860 Ga\n0.679758 0.863081 0.699744 Ga\n0.734634 0.786666 0.907224 Ga\n0.300339 0.747609 0.644992 Ga\n0.880593 0.547032 0.119281 Ga\n0.881258 0.314968 0.216216 Ga\n0.777806 0.788993 0.181098 Ga\n0.936447 0.877471 0.762608 Ga\n0.429726 0.272438 0.613550 Ga\n0.356828 0.996827 0.283641 Ga\n0.215532 0.508566 0.987568 Ga\n0.152455 0.049856 0.345556 Ga\n0.547729 0.722182 0.570152 Ga\n0.745754 0.577762 0.613584 Ga\n0.008199 0.807982 0.048043 Ga\n0.269829 0.110023 0.575445 N\n0.502466 0.145763 0.717674 N\n0.644275 0.116815 0.237706 N\n0.986519 0.065646 0.381423 N\n0.937210 0.669326 0.456807 N\n0.097453 0.790871 0.906420 N\n0.821405 0.470112 0.278737 N\n0.277647 0.561863 0.850627 N\n0.806251 0.897320 0.307397 N\n0.329422 0.745300 0.133511 N\n0.880219 0.590508 0.699239 N\n0.556479 0.779227 0.944298 N\n0.287356 0.374249 0.502972 N\n0.756424 0.370984 0.819650 N\n0.226171 0.300263 0.733160 N\n0.331336 0.404263 0.412407 N\n0.773984 0.102738 0.852953 N\n0.512250 0.969427 0.468128 N\n0.003432 0.371356 0.486592 N\n0.617359 0.728252 0.177935 N\n0.391166 0.458254 0.160938 N\n0.427034 0.531075 0.211717 N\n0.324243 0.307063 0.956969 N\n0.928256 0.704685 0.155415 N\n0.145870 0.899428 0.495194 N\n0.222369 0.029500 0.964014 N\n0.536756 0.520120 0.942648 N\n0.446214 0.973271 0.134613 N\n0.097513 0.895804 0.583957 N\n0.595891 0.325506 0.152596 N\n0.569651 0.023080 0.520529 N\n0.977078 0.969817 0.088002 N\n0.784067 0.906015 0.424496 N\n0.852423 0.203770 0.063883 N\n0.384597 0.175233 0.270577 N\n0.093609 0.547573 0.300098 N\n0.234787 0.727192 0.123275 N\n0.656219 0.374130 0.092504 N\n0.609594 0.168040 0.749077 N\n0.981898 0.402936 0.102161 N\n0.738709 0.896617 0.050395 N\n0.240604 0.067970 0.659374 N\n0.637212 0.178344 0.327486 N\n0.152722 0.363565 0.707872 N\n0.748109 0.329447 0.546997 N\n0.504045 0.411878 0.680670 N\n0.342070 0.865404 0.768606 N\n0.663535 0.088040 0.810334 N\n0.419159 0.279967 0.943756 N\n0.798868 0.593786 0.973085 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.482347006905026,
"density_atomic": 0.06447729926197053,
"volume": 1550.9334470369351,
"volume_molar": 9.33993952744843,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.15743661,
"energy_per_atom": -5.6215743661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.10743661,
"band_gap": 0.0805000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.917000Z",
"spacegroup": 1
}
]
}