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{
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{
"id": "mp-685527",
"created_at": "2022-09-04T14:46:08.993223Z",
"structure_string": "Sr18 Fe18 O47\n1.0\n4.884976 0.018567 2.808348\n1.650968 4.597933 2.799235\n0.107769 -0.023951 50.376582\nSr Fe O\n18 18 47\ndirect\n0.250003 0.249999 0.027777 Sr\n0.253642 0.257314 0.135895 Sr\n0.735403 0.748175 0.085039 Sr\n0.252401 0.251732 0.249554 Sr\n0.759585 0.755524 0.191734 Sr\n0.243878 0.243672 0.362105 Sr\n0.237392 0.236983 0.476596 Sr\n0.748421 0.747946 0.305975 Sr\n0.741114 0.740936 0.419774 Sr\n0.262615 0.263022 0.578958 Sr\n0.750002 0.750005 0.527777 Sr\n0.256118 0.256331 0.693450 Sr\n0.758872 0.759073 0.635781 Sr\n0.247603 0.248269 0.806001 Sr\n0.246354 0.242682 0.919663 Sr\n0.751575 0.752058 0.749581 Sr\n0.740419 0.744477 0.863822 Sr\n0.764595 0.751818 0.970517 Sr\n0.975326 0.018751 0.997965 Fe\n0.524691 0.481239 0.057594 Fe\n0.005561 0.000553 0.110534 Fe\n0.527283 0.522310 0.163855 Fe\n0.978906 0.978784 0.335909 Fe\n0.981478 0.980603 0.224027 Fe\n0.521752 0.520528 0.275240 Fe\n0.519274 0.519002 0.387262 Fe\n0.976441 0.976236 0.447336 Fe\n0.980718 0.980989 0.668295 Fe\n0.999643 0.999912 0.555443 Fe\n0.500364 0.500097 0.500112 Fe\n0.523553 0.523768 0.608220 Fe\n0.521080 0.521214 0.719648 Fe\n0.978258 0.979467 0.780314 Fe\n0.518519 0.519379 0.831527 Fe\n0.972730 0.977688 0.891703 Fe\n0.494449 0.499434 0.945021 Fe\n0.238736 0.270197 0.082313 O\n0.235232 0.774952 0.078038 O\n0.750002 0.249991 0.027778 O\n0.739818 0.260139 0.085696 O\n0.750005 0.749989 0.027779 O\n0.247673 0.729232 0.139821 O\n0.712842 0.221785 0.144614 O\n0.250717 0.750029 0.194072 O\n0.753317 0.258932 0.194860 O\n0.770455 0.742876 0.136343 O\n0.249427 0.747129 0.249979 O\n0.249026 0.749774 0.305368 O\n0.749572 0.244273 0.250803 O\n0.751769 0.251164 0.305408 O\n0.749705 0.751880 0.249897 O\n0.255944 0.753977 0.360160 O\n0.245297 0.752035 0.416218 O\n0.753399 0.255579 0.360316 O\n0.752079 0.245751 0.416225 O\n0.749129 0.749966 0.360936 O\n0.249998 0.250006 0.527777 O\n0.268994 0.780928 0.468239 O\n0.250005 0.749999 0.527778 O\n0.781080 0.269611 0.468184 O\n0.750004 0.249999 0.527777 O\n0.230997 0.719091 0.587316 O\n0.744795 0.745129 0.474405 O\n0.718910 0.230404 0.587371 O\n0.254694 0.747959 0.639338 O\n0.747925 0.254247 0.639330 O\n0.755199 0.754878 0.581150 O\n0.244050 0.746024 0.695395 O\n0.746590 0.244427 0.695240 O\n0.250963 0.750232 0.750187 O\n0.750862 0.750033 0.694621 O\n0.748232 0.248841 0.750147 O\n0.250582 0.752887 0.805574 O\n0.249292 0.749963 0.861483 O\n0.750427 0.255729 0.804752 O\n0.746689 0.241069 0.860694 O\n0.750295 0.748126 0.805660 O\n0.261252 0.229805 0.973244 O\n0.252327 0.770759 0.915736 O\n0.787176 0.278221 0.910939 O\n0.264774 0.725052 0.977517 O\n0.760194 0.239846 0.969862 O\n0.729533 0.757115 0.919213 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 4.905104760480328,
"density_atomic": 0.07353044008836887,
"volume": 1128.7842137249636,
"volume_molar": 8.189996894840549,
"formula_full": "Sr18 Fe18 O47",
"formula_reduced": "Sr18Fe18O47",
"formula_anonymous": "A18B18C47",
"energy": -602.63024391,
"energy_per_atom": -7.260605348313253,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -529.73324391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 85.9999609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.265000Z",
"spacegroup": 2
},
{
"id": "mp-1365538",
"created_at": "2022-09-04T14:40:00.267369Z",
"structure_string": "Ca1 Fe18 O26\n1.0\n5.261938 0.000000 0.000000\n-1.714846 5.747768 0.000000\n-2.455563 -0.732655 17.303587\nCa Fe O\n1 18 26\ndirect\n0.584584 0.392929 0.770694 Ca\n0.994554 0.749699 0.499999 Fe\n0.007552 0.251903 0.500148 Fe\n0.715510 0.679903 0.959464 Fe\n0.707894 0.175937 0.958250 Fe\n0.288514 0.821747 0.042504 Fe\n0.291811 0.322848 0.044305 Fe\n0.505727 0.628143 0.582567 Fe\n0.503353 0.123443 0.582954 Fe\n0.498268 0.875794 0.415998 Fe\n0.499886 0.373635 0.417737 Fe\n0.149321 0.538945 0.876590 Fe\n0.111638 0.024866 0.869808 Fe\n0.869862 0.967785 0.133520 Fe\n0.875011 0.469710 0.134772 Fe\n0.043249 0.512519 0.671339 Fe\n0.007684 0.001924 0.675693 Fe\n0.981308 0.995610 0.322605 Fe\n0.979868 0.495233 0.324199 Fe\n0.013439 0.014070 0.996492 O\n0.023598 0.497273 0.997720 O\n0.228417 0.545615 0.773760 O\n0.227619 0.062233 0.771973 O\n0.766114 0.941399 0.228667 O\n0.768303 0.442522 0.229401 O\n0.405257 0.862473 0.932080 O\n0.412746 0.342150 0.928258 O\n0.578814 0.644607 0.068183 O\n0.582974 0.146699 0.066612 O\n0.870613 0.705485 0.860399 O\n0.862634 0.224313 0.862788 O\n0.120349 0.782273 0.132964 O\n0.120288 0.279302 0.134854 O\n0.769678 0.681487 0.680206 O\n0.769786 0.204260 0.678785 O\n0.230032 0.807447 0.326203 O\n0.230533 0.308408 0.329202 O\n0.204329 0.802724 0.608481 O\n0.221037 0.304039 0.615261 O\n0.763428 0.692278 0.390913 O\n0.756004 0.189841 0.389665 O\n0.744564 0.927574 0.526246 O\n0.738552 0.444349 0.524181 O\n0.271483 0.579268 0.467274 O\n0.276931 0.058601 0.468060 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.636595201184277,
"density_atomic": 0.08598672657640494,
"volume": 523.3365868395339,
"volume_molar": 7.003570201790303,
"formula_full": "Ca1 Fe18 O26",
"formula_reduced": "Ca(Fe9O13)2",
"formula_anonymous": "AB18C26",
"energy": -354.01021534999995,
"energy_per_atom": -7.8668936744444435,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -295.54021535,
"band_gap": 0.9447,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 85.9996283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.457000Z",
"spacegroup": 1
},
{
"id": "mp-849955",
"created_at": "2022-09-04T14:44:59.317631Z",
"structure_string": "Li9 Mn15 Fe6 O36\n1.0\n-5.105991 0.000000 0.000000\n-2.520658 -4.558255 0.000000\n-1.358398 -0.377390 29.404098\nLi Mn Fe O\n9 15 6 36\ndirect\n0.677531 0.146592 0.000518 Li\n0.664465 0.848423 0.339136 Li\n0.006417 0.837551 0.672673 Li\n0.978731 0.857727 0.161974 Li\n0.327942 0.836337 0.495681 Li\n0.656651 0.852365 0.830408 Li\n0.008696 0.154066 0.080733 Li\n0.334433 0.156033 0.416646 Li\n0.665239 0.153245 0.749865 Li\n0.328645 0.855295 0.249522 Mn\n0.663856 0.846302 0.582317 Mn\n0.001776 0.849274 0.916058 Mn\n0.671331 0.165636 0.249377 Mn\n0.003617 0.168175 0.582671 Mn\n0.662489 0.844781 0.083513 Mn\n0.333869 0.153524 0.917731 Mn\n0.995586 0.843021 0.416794 Mn\n0.667399 0.486424 0.163318 Mn\n0.330478 0.838142 0.750691 Mn\n0.993404 0.491111 0.495931 Mn\n0.010073 0.491865 0.001908 Mn\n0.332153 0.494853 0.831636 Mn\n0.346329 0.477809 0.336725 Mn\n0.677093 0.478980 0.670115 Mn\n0.341654 0.493446 0.083429 Fe\n0.677260 0.478612 0.416871 Fe\n0.011242 0.471316 0.750989 Fe\n0.999929 0.498980 0.249780 Fe\n0.331981 0.505550 0.582523 Fe\n0.669558 0.501201 0.916522 Fe\n0.364404 0.508964 0.212162 O\n0.661472 0.547498 0.541636 O\n0.361915 0.155850 0.288215 O\n0.652585 0.479136 0.286561 O\n0.347488 0.190789 0.047612 O\n0.003941 0.550434 0.876918 O\n0.671793 0.169491 0.618412 O\n0.000135 0.480587 0.619678 O\n0.675684 0.162999 0.382517 O\n0.650719 0.170685 0.118287 O\n0.364770 0.779473 0.122150 O\n0.002643 0.157456 0.954137 O\n0.337192 0.445397 0.957695 O\n0.009445 0.151107 0.714904 O\n0.990800 0.161783 0.451404 O\n0.699806 0.775414 0.454708 O\n0.958657 0.184799 0.207027 O\n0.655407 0.859608 0.214014 O\n0.331130 0.150259 0.786057 O\n0.041213 0.776768 0.790143 O\n0.290217 0.210899 0.541335 O\n0.007049 0.842526 0.547622 O\n0.684699 0.525424 0.046333 O\n0.993561 0.854551 0.284368 O\n0.999385 0.810972 0.048486 O\n0.614018 0.195119 0.875118 O\n0.331967 0.849214 0.881025 O\n0.984054 0.546725 0.378745 O\n0.357230 0.801289 0.619636 O\n0.952936 0.552269 0.123758 O\n0.352643 0.785371 0.380647 O\n0.321796 0.539047 0.712830 O\n0.721785 0.808498 0.957863 O\n0.286665 0.541940 0.456224 O\n0.681461 0.787425 0.713776 O\n0.626477 0.533819 0.790443 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.361669479233183,
"density_atomic": 0.0964400467035035,
"volume": 684.3630032958325,
"volume_molar": 6.24443990421795,
"formula_full": "Li9 Mn15 Fe6 O36",
"formula_reduced": "Li3Mn5(FeO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -511.71740227,
"energy_per_atom": -7.753293973787878,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -448.42940227,
"band_gap": 0.1477999999999997,
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"is_magnetic": true,
"total_magnetization": 85.9988863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.360000Z",
"spacegroup": 1
},
{
"id": "mp-773636",
"created_at": "2022-09-04T14:47:30.528729Z",
"structure_string": "Fe19 Si12 O48\n1.0\n7.703508 0.000000 0.000000\n1.653560 11.322689 0.000000\n3.036647 3.852252 10.361936\nFe Si O\n19 12 48\ndirect\n0.000000 0.000000 0.500000 Fe\n0.264364 0.005107 0.228512 Fe\n0.256218 0.008364 0.725393 Fe\n0.319826 0.341490 0.995145 Fe\n0.682180 0.163197 0.993910 Fe\n0.071545 0.329881 0.273769 Fe\n0.071524 0.325009 0.771061 Fe\n0.331546 0.335558 0.500231 Fe\n0.600559 0.337024 0.230210 Fe\n0.588439 0.337449 0.720009 Fe\n0.680174 0.658510 0.004855 Fe\n0.317820 0.836803 0.006090 Fe\n0.411561 0.662551 0.279991 Fe\n0.399441 0.662976 0.769790 Fe\n0.668454 0.664442 0.499769 Fe\n0.928476 0.674991 0.228939 Fe\n0.928455 0.670119 0.726231 Fe\n0.743782 0.991636 0.274607 Fe\n0.735636 0.994893 0.771488 Fe\n0.384482 0.134904 0.403477 Si\n0.337123 0.095804 0.907215 Si\n0.985513 0.237544 0.096956 Si\n0.324847 0.569160 0.097557 Si\n0.948818 0.196005 0.596783 Si\n0.276873 0.531653 0.598269 Si\n0.723127 0.468347 0.401731 Si\n0.051182 0.803995 0.403217 Si\n0.675153 0.430840 0.902443 Si\n0.014487 0.762456 0.903044 Si\n0.662877 0.904196 0.092785 Si\n0.615518 0.865096 0.596523 Si\n0.261309 0.001647 0.056059 O\n0.160254 0.193023 0.168730 O\n0.268287 0.034032 0.390444 O\n0.019361 0.044054 0.668252 O\n0.365730 0.126319 0.552559 O\n0.595505 0.139150 0.319532 O\n0.320769 0.286792 0.329764 O\n0.865121 0.126346 0.108637 O\n0.217176 0.452276 0.108368 O\n0.060263 0.299577 0.609235 O\n0.185383 0.144393 0.820284 O\n0.458914 0.998165 0.832423 O\n0.588491 0.333742 0.051613 O\n0.082455 0.319062 0.946984 O\n0.201522 0.667838 0.166975 O\n0.870177 0.327306 0.178956 O\n0.504015 0.521551 0.162275 O\n0.604983 0.366699 0.390393 O\n0.454687 0.206318 0.906407 O\n0.333389 0.379880 0.674349 O\n0.739785 0.183222 0.683196 O\n0.064329 0.527631 0.681861 O\n0.296499 0.535954 0.451614 O\n0.969552 0.206854 0.446864 O\n0.703501 0.464046 0.548386 O\n0.030448 0.793146 0.553136 O\n0.935671 0.472369 0.318139 O\n0.260215 0.816778 0.316804 O\n0.666611 0.620120 0.325651 O\n0.545313 0.793682 0.093593 O\n0.395017 0.633301 0.609607 O\n0.495985 0.478449 0.837725 O\n0.798478 0.332162 0.833025 O\n0.129823 0.672694 0.821044 O\n0.917545 0.680938 0.053016 O\n0.411509 0.666258 0.948387 O\n0.541086 0.001835 0.167577 O\n0.814617 0.855607 0.179716 O\n0.939737 0.700423 0.390765 O\n0.134879 0.873654 0.891363 O\n0.782824 0.547724 0.891632 O\n0.679231 0.713208 0.670236 O\n0.404495 0.860850 0.680468 O\n0.634270 0.873681 0.447441 O\n0.980639 0.955946 0.331748 O\n0.731713 0.965968 0.609556 O\n0.839746 0.806977 0.831270 O\n0.738691 0.998353 0.943941 O\n",
"nsites": 79,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.979596074544226,
"density_atomic": 0.08740737324951513,
"volume": 903.8139125229717,
"volume_molar": 6.8897400026071685,
"formula_full": "Fe19 Si12 O48",
"formula_reduced": "Fe19(SiO4)12",
"formula_anonymous": "A12B19C48",
"energy": -648.01237331,
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"band_gap": 1.2866,
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"updated_at": "2021-11-28T01:38:16.459000Z",
"spacegroup": 2
},
{
"id": "mp-1212672",
"created_at": "2022-09-04T14:43:10.345250Z",
"structure_string": "Gd12 B4 Br12\n1.0\n-5.698906 5.698906 5.698906\n5.698906 -5.698906 5.698906\n5.698906 5.698906 -5.698906\nGd B Br\n12 4 12\ndirect\n0.460460 0.480230 0.230230 Gd\n0.750000 0.230230 0.269770 Gd\n0.750000 0.019770 0.480230 Gd\n0.230230 0.460460 0.480230 Gd\n0.269770 0.750000 0.230230 Gd\n0.039540 0.269770 0.019770 Gd\n0.019770 0.039540 0.269770 Gd\n0.480230 0.750000 0.019770 Gd\n0.480230 0.230230 0.460460 Gd\n0.019770 0.480230 0.750000 Gd\n0.269770 0.019770 0.039540 Gd\n0.230230 0.269770 0.750000 Gd\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.757912 0.742088 Br\n0.515825 0.507912 0.757912 Br\n0.984175 0.742088 0.992088 Br\n0.742088 0.250000 0.757912 Br\n0.992088 0.984175 0.742088 Br\n0.250000 0.992088 0.507912 Br\n0.757912 0.515825 0.507912 Br\n0.507912 0.250000 0.992088 Br\n0.757912 0.742088 0.250000 Br\n0.742088 0.992088 0.984175 Br\n0.992088 0.507912 0.250000 Br\n0.507912 0.757912 0.515825 Br\n",
"nsites": 28,
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"elements": [
"Gd",
"B",
"Br"
],
"chemical_system": "B-Br-Gd",
"density": 6.480014788587577,
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"volume": 740.345553138345,
"volume_molar": 15.923089757282762,
"formula_full": "Gd12 B4 Br12",
"formula_reduced": "Gd3BBr3",
"formula_anonymous": "AB3C3",
"energy": -257.99432645,
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"updated_at": "2021-11-28T01:36:13.467000Z",
"spacegroup": 214
},
{
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"total_magnetization": 84.8189549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.564000Z",
"spacegroup": 62
},
{
"id": "mp-1213266",
"created_at": "2022-09-04T14:47:57.069119Z",
"structure_string": "Gd12 Co6 Pb1\n1.0\n-4.917244 4.917244 4.917244\n4.917244 -4.917244 4.917244\n4.917244 4.917244 -4.917244\nGd Co Pb\n12 6 1\ndirect\n0.807042 0.693676 0.500719 Gd\n0.192958 0.306324 0.499281 Gd\n0.192958 0.693676 0.886634 Gd\n0.807042 0.306324 0.113366 Gd\n0.693676 0.500719 0.807042 Gd\n0.306324 0.499281 0.192958 Gd\n0.693676 0.886634 0.192958 Gd\n0.306324 0.113366 0.807042 Gd\n0.500719 0.807042 0.693676 Gd\n0.499281 0.192958 0.306324 Gd\n0.113366 0.807042 0.306324 Gd\n0.886634 0.192958 0.693676 Gd\n0.886853 0.386853 0.500000 Co\n0.113147 0.613147 0.500000 Co\n0.386853 0.500000 0.886853 Co\n0.613147 0.500000 0.113147 Co\n0.500000 0.886853 0.386853 Co\n0.500000 0.113147 0.613147 Co\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Gd",
"Co",
"Pb"
],
"chemical_system": "Co-Gd-Pb",
"density": 8.546722673781314,
"density_atomic": 0.03995106236283458,
"volume": 475.58184629591227,
"volume_molar": 15.073793796287728,
"formula_full": "Gd12 Co6 Pb1",
"formula_reduced": "Gd12Co6Pb",
"formula_anonymous": "AB6C12",
"energy": -220.0009622,
"energy_per_atom": -11.578998010526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.0009622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.5435307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.654000Z",
"spacegroup": 204
},
{
"id": "mp-1212738",
"created_at": "2022-09-04T14:40:08.036828Z",
"structure_string": "Gd12 Si4 Br12\n1.0\n-5.910554 5.910554 5.910554\n5.910554 -5.910554 5.910554\n5.910554 5.910554 -5.910554\nGd Si Br\n12 4 12\ndirect\n0.474031 0.487015 0.237015 Gd\n0.750000 0.237015 0.262985 Gd\n0.750000 0.012985 0.487015 Gd\n0.237015 0.474031 0.487015 Gd\n0.262985 0.750000 0.237015 Gd\n0.025969 0.262985 0.012985 Gd\n0.012985 0.025969 0.262985 Gd\n0.487015 0.750000 0.012985 Gd\n0.487015 0.237015 0.474031 Gd\n0.012985 0.487015 0.750000 Gd\n0.262985 0.012985 0.025969 Gd\n0.237015 0.262985 0.750000 Gd\n0.250000 0.250000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.250000 0.754714 0.745286 Br\n0.509427 0.504714 0.754714 Br\n0.990572 0.745286 0.995286 Br\n0.745286 0.250000 0.754714 Br\n0.995286 0.990572 0.745286 Br\n0.250000 0.995286 0.504714 Br\n0.754714 0.509427 0.504714 Br\n0.504714 0.250000 0.995286 Br\n0.754714 0.745286 0.250000 Br\n0.745286 0.995286 0.990573 Br\n0.995286 0.504714 0.250000 Br\n0.504714 0.754714 0.509427 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Br"
],
"chemical_system": "Br-Gd-Si",
"density": 5.947447297664547,
"density_atomic": 0.033901075131910284,
"volume": 825.932507775963,
"volume_molar": 17.763863643166587,
"formula_full": "Gd12 Si4 Br12",
"formula_reduced": "Gd3SiBr3",
"formula_anonymous": "AB3C3",
"energy": -256.63783145,
"energy_per_atom": -9.165636837500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.22983145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.3728754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.754000Z",
"spacegroup": 214
}
]
}