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{
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{
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{
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"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
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"formation_energy": null,
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"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
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"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-1201885",
"created_at": "2022-09-04T14:47:05.486485Z",
"structure_string": "Mg4 B24 H48 O70\n1.0\n12.378599 -5.871637 0.000000\n12.378599 5.871637 0.000000\n9.593460 0.000000 9.781174\nMg B H O\n4 24 48 70\ndirect\n0.356737 0.356737 0.356737 Mg\n0.856737 0.856737 0.856737 Mg\n0.643263 0.643263 0.643263 Mg\n0.143263 0.143263 0.143263 Mg\n0.313621 0.418195 0.568863 B\n0.568863 0.313621 0.418195 B\n0.418195 0.568863 0.313621 B\n0.068863 0.918195 0.813621 B\n0.813621 0.068863 0.918195 B\n0.918195 0.813621 0.068863 B\n0.686379 0.581805 0.431137 B\n0.431137 0.686379 0.581805 B\n0.581805 0.431137 0.686379 B\n0.931137 0.081805 0.186379 B\n0.186379 0.931137 0.081805 B\n0.081805 0.186379 0.931137 B\n0.327068 0.520574 0.779517 B\n0.779517 0.327068 0.520574 B\n0.520574 0.779517 0.327068 B\n0.279517 0.020574 0.827068 B\n0.827068 0.279517 0.020574 B\n0.020574 0.827068 0.279517 B\n0.672932 0.479426 0.220483 B\n0.220483 0.672932 0.479426 B\n0.479426 0.220483 0.672932 B\n0.720483 0.979426 0.172932 B\n0.172932 0.720483 0.979426 B\n0.979426 0.172932 0.720483 B\n0.795740 0.727269 0.132348 H\n0.132348 0.795740 0.727269 H\n0.727269 0.132348 0.795740 H\n0.632348 0.227269 0.295740 H\n0.295740 0.632348 0.227269 H\n0.227269 0.295740 0.632348 H\n0.204260 0.272731 0.867652 H\n0.867652 0.204260 0.272731 H\n0.272731 0.867652 0.204260 H\n0.367652 0.772731 0.704260 H\n0.704260 0.367652 0.772731 H\n0.772731 0.704260 0.367652 H\n0.946768 0.631908 0.813808 H\n0.813808 0.946768 0.631908 H\n0.631908 0.813808 0.946768 H\n0.313808 0.131908 0.446768 H\n0.446768 0.313808 0.131908 H\n0.131908 0.446768 0.313808 H\n0.053232 0.368092 0.186192 H\n0.186192 0.053232 0.368092 H\n0.368092 0.186192 0.053232 H\n0.686192 0.868092 0.553232 H\n0.553232 0.686192 0.868092 H\n0.868092 0.553232 0.686192 H\n0.049236 0.597658 0.860572 H\n0.860572 0.049236 0.597658 H\n0.597658 0.860572 0.049236 H\n0.360572 0.097658 0.549236 H\n0.549236 0.360572 0.097658 H\n0.097658 0.549236 0.360572 H\n0.950764 0.402342 0.139428 H\n0.139428 0.950764 0.402342 H\n0.402342 0.139428 0.950764 H\n0.639428 0.902342 0.450764 H\n0.450764 0.639428 0.902342 H\n0.902342 0.450764 0.639428 H\n0.953781 0.457919 0.817401 H\n0.817401 0.953781 0.457919 H\n0.457919 0.817401 0.953781 H\n0.317401 0.957919 0.453781 H\n0.453781 0.317401 0.957919 H\n0.957919 0.453781 0.317401 H\n0.046219 0.542081 0.182599 H\n0.182599 0.046219 0.542081 H\n0.542081 0.182599 0.046219 H\n0.682599 0.042081 0.546219 H\n0.546219 0.682599 0.042081 H\n0.042081 0.546219 0.682599 H\n0.351100 0.323936 0.688157 O\n0.688157 0.351100 0.323936 O\n0.323936 0.688157 0.351100 O\n0.188157 0.823936 0.851100 O\n0.851100 0.188157 0.823936 O\n0.823936 0.851100 0.188157 O\n0.648900 0.676064 0.311843 O\n0.311843 0.648900 0.676064 O\n0.676064 0.311843 0.648900 O\n0.811843 0.176064 0.148900 O\n0.148900 0.811843 0.176064 O\n0.176064 0.148900 0.811843 O\n0.209778 0.550072 0.580682 O\n0.580682 0.209778 0.550072 O\n0.550072 0.580682 0.209778 O\n0.080682 0.050072 0.709778 O\n0.709778 0.080682 0.050072 O\n0.050072 0.709778 0.080682 O\n0.790222 0.449928 0.419318 O\n0.419318 0.790222 0.449928 O\n0.449928 0.419318 0.790222 O\n0.919318 0.949928 0.290222 O\n0.290222 0.919318 0.949928 O\n0.949928 0.290222 0.919318 O\n0.440991 0.440991 0.440991 O\n0.940991 0.940991 0.940991 O\n0.559009 0.559009 0.559009 O\n0.059009 0.059009 0.059009 O\n0.861980 0.767943 0.048960 O\n0.048960 0.861980 0.767943 O\n0.767943 0.048960 0.861980 O\n0.548960 0.267943 0.361980 O\n0.361980 0.548960 0.267943 O\n0.267943 0.361980 0.548960 O\n0.138020 0.232057 0.951040 O\n0.951040 0.138020 0.232057 O\n0.232057 0.951040 0.138020 O\n0.451040 0.732057 0.638020 O\n0.638020 0.451040 0.732057 O\n0.732057 0.638020 0.451040 O\n0.207232 0.500910 0.879480 O\n0.879480 0.207232 0.500910 O\n0.500910 0.879480 0.207232 O\n0.379480 0.000910 0.707232 O\n0.707232 0.379480 0.000910 O\n0.000910 0.707232 0.379480 O\n0.792768 0.499090 0.120520 O\n0.120520 0.792768 0.499090 O\n0.499090 0.120520 0.792768 O\n0.620520 0.999090 0.292768 O\n0.292768 0.620520 0.999090 O\n0.999090 0.292768 0.620520 O\n0.967756 0.670242 0.837688 O\n0.837688 0.967756 0.670242 O\n0.670242 0.837688 0.967756 O\n0.337688 0.170242 0.467756 O\n0.467756 0.337688 0.170242 O\n0.170242 0.467756 0.337688 O\n0.032244 0.329758 0.162312 O\n0.162312 0.032244 0.329758 O\n0.329758 0.162312 0.032244 O\n0.662312 0.829758 0.532244 O\n0.532244 0.662312 0.829758 O\n0.829758 0.532244 0.662312 O\n0.250000 0.052449 0.447551 O\n0.447551 0.250000 0.052449 O\n0.052449 0.447551 0.250000 O\n0.947551 0.552449 0.750000 O\n0.750000 0.947551 0.552449 O\n0.552449 0.750000 0.947551 O\n",
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"elements": [
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mg-O",
"density": 1.7810407327996005,
"density_atomic": 0.10268362275086157,
"volume": 1421.8430952152491,
"volume_molar": 5.864752916452268,
"formula_full": "Mg4 B24 H48 O70",
"formula_reduced": "Mg2B12H24O35",
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"energy": -950.61617678,
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"updated_at": "2021-11-28T01:37:53.436000Z",
"spacegroup": 167
},
{
"id": "mp-1195797",
"created_at": "2022-09-04T14:41:04.272562Z",
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],
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"formula_full": "Hg4 Sb14 H4 Xe6 F118",
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"updated_at": "2021-11-28T01:35:12.279000Z",
"spacegroup": 2
},
{
"id": "mp-1226982",
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}
]
}