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{
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"structure_string": "Ca32 Mn24 Al8 O92\n1.0\n10.782240 -0.007032 -0.031843\n-0.009700 15.094284 0.016490\n-0.031176 0.011651 10.678460\nCa Mn Al O\n32 24 8 92\ndirect\n0.020902 0.122781 0.496873 Ca\n0.018440 0.120924 0.996877 Ca\n0.022352 0.624480 0.495418 Ca\n0.025414 0.623606 0.996399 Ca\n0.513599 0.131083 0.502292 Ca\n0.525706 0.124875 0.979167 Ca\n0.524071 0.624127 0.499314 Ca\n0.516225 0.621931 0.994730 Ca\n0.486361 0.375373 0.998220 Ca\n0.477237 0.380510 0.510208 Ca\n0.484071 0.871975 0.990921 Ca\n0.479525 0.871291 0.512087 Ca\n0.975325 0.380705 0.003922 Ca\n0.981449 0.374692 0.501109 Ca\n0.979024 0.876382 0.008279 Ca\n0.975512 0.876564 0.503639 Ca\n0.233401 0.382761 0.252601 Ca\n0.228659 0.373513 0.736105 Ca\n0.228121 0.878146 0.245621 Ca\n0.234687 0.876595 0.751222 Ca\n0.735968 0.380310 0.246556 Ca\n0.728082 0.375940 0.747837 Ca\n0.738355 0.868022 0.244411 Ca\n0.723550 0.874750 0.744908 Ca\n0.244055 0.122744 0.260431 Ca\n0.272450 0.123180 0.734252 Ca\n0.272197 0.625092 0.251664 Ca\n0.268589 0.622224 0.757641 Ca\n0.773037 0.122060 0.256518 Ca\n0.767752 0.123474 0.755560 Ca\n0.774233 0.623728 0.255263 Ca\n0.773673 0.624741 0.754459 Ca\n-0.000104 0.001435 0.250857 Mn\n0.997629 0.999092 0.751943 Mn\n0.002432 0.499097 0.247508 Mn\n0.003284 0.498930 0.750855 Mn\n0.499222 0.501253 0.250789 Mn\n0.498623 0.499937 0.752541 Mn\n0.254682 0.007162 0.003045 Mn\n0.251232 0.499995 0.499862 Mn\n0.749143 0.998540 0.995990 Mn\n0.742463 0.000854 0.501512 Mn\n0.748856 0.501077 0.000639 Mn\n0.752066 0.499467 0.500796 Mn\n0.250601 0.749428 0.003998 Mn\n0.250761 0.751734 0.499273 Mn\n0.752793 0.247764 0.001371 Mn\n0.751896 0.249068 0.502436 Mn\n0.750041 0.748777 0.999151 Mn\n0.750604 0.749696 0.500304 Mn\n0.999039 0.248977 0.743863 Mn\n0.001813 0.749546 0.250103 Mn\n0.001612 0.750764 0.750490 Mn\n0.500629 0.248797 0.743625 Mn\n0.501105 0.749231 0.252171 Mn\n0.498612 0.749597 0.750732 Mn\n0.514664 0.981721 0.234015 Al\n0.497016 0.999501 0.744830 Al\n0.233528 0.995766 0.514452 Al\n0.250494 0.495969 0.003859 Al\n0.254949 0.245641 0.962253 Al\n0.247131 0.247017 0.489651 Al\n0.987303 0.249615 0.270167 Al\n0.520754 0.262110 0.268164 Al\n0.105134 0.263751 0.601807 O\n0.105853 0.770827 0.104260 O\n0.104661 0.773064 0.602645 O\n0.576952 0.251962 0.111560 O\n0.602630 0.270302 0.598469 O\n0.606785 0.772483 0.105158 O\n0.604934 0.766943 0.603896 O\n0.394209 0.217065 0.349131 O\n0.398586 0.233663 0.886414 O\n0.396864 0.727693 0.397693 O\n0.397036 0.732992 0.898728 O\n0.894581 0.230355 0.406139 O\n0.898392 0.231391 0.902693 O\n0.896371 0.730886 0.396579 O\n0.896312 0.727643 0.896085 O\n0.141484 0.240525 0.346858 O\n0.140158 0.228496 0.847106 O\n0.147398 0.730269 0.352584 O\n0.148745 0.732636 0.853506 O\n0.653716 0.230646 0.355511 O\n0.648051 0.230258 0.854435 O\n0.647798 0.727490 0.353605 O\n0.645031 0.729664 0.853624 O\n0.359743 0.263611 0.632062 O\n0.355755 0.772770 0.148298 O\n0.353120 0.770173 0.646865 O\n0.863535 0.269246 0.144909 O\n0.850478 0.270812 0.650480 O\n0.857118 0.768001 0.143890 O\n0.855241 0.772410 0.646601 O\n0.357115 0.484514 0.145845 O\n0.354735 0.479563 0.646452 O\n0.364424 0.004913 0.171698 O\n0.359408 0.986508 0.633479 O\n0.855334 0.481720 0.144952 O\n0.855785 0.479108 0.647329 O\n0.854297 0.980430 0.146185 O\n0.851239 0.977180 0.645664 O\n0.140105 0.013078 0.362964 O\n0.146353 0.027851 0.859713 O\n0.148179 0.518309 0.352557 O\n0.147558 0.510569 0.857380 O\n0.607391 0.033231 0.353109 O\n0.643401 0.016144 0.853749 O\n0.647268 0.519888 0.353723 O\n0.645104 0.520612 0.854761 O\n0.391872 0.021145 0.894766 O\n0.395992 0.522018 0.397496 O\n0.392403 0.509194 0.897100 O\n0.886298 0.022996 0.392711 O\n0.895144 0.019708 0.897157 O\n0.898176 0.517148 0.395928 O\n0.896248 0.517943 0.897965 O\n0.106127 0.485206 0.104662 O\n0.105369 0.478444 0.603502 O\n0.108659 0.984706 0.107992 O\n0.100938 0.981825 0.613558 O\n0.605668 0.478030 0.106297 O\n0.605780 0.482286 0.604618 O\n0.605998 0.981615 0.097927 O\n0.604175 0.981224 0.603706 O\n0.012583 0.372664 0.272977 O\n0.011121 0.373371 0.788309 O\n0.006400 0.875148 0.287436 O\n0.013032 0.875981 0.794398 O\n0.501568 0.377629 0.288126 O\n0.510054 0.374517 0.783844 O\n0.509830 0.872384 0.293238 O\n0.504062 0.875084 0.778862 O\n0.496580 0.124784 0.717930 O\n0.491344 0.625802 0.209251 O\n0.486339 0.624450 0.715016 O\n0.998497 0.129664 0.215867 O\n0.983628 0.124074 0.709230 O\n0.992165 0.625123 0.211947 O\n0.993702 0.625004 0.712027 O\n0.240041 0.146556 0.050523 O\n0.253341 0.120666 0.511127 O\n0.245512 0.626019 0.032926 O\n0.238765 0.625286 0.540896 O\n0.741148 0.123924 0.040061 O\n0.735164 0.124823 0.542207 O\n0.736769 0.624740 0.040244 O\n0.744623 0.625014 0.539789 O\n0.260677 0.373183 0.466325 O\n0.251313 0.357257 0.010198 O\n0.263822 0.879107 0.460884 O\n0.264509 0.882267 0.970950 O\n0.761458 0.374764 0.460700 O\n0.750855 0.373997 0.966739 O\n0.754804 0.876374 0.458474 O\n0.761404 0.873919 0.959099 O\n",
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{
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{
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{
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{
"id": "mp-1226225",
"created_at": "2022-09-04T14:40:58.060290Z",
"structure_string": "Cr2 B2 W2\n1.0\n2.718591 -2.718591 -2.292135\n-2.681525 -2.681525 2.292135\n-2.681525 -2.681525 -2.292135\nCr B W\n2 2 2\ndirect\n0.500000 0.328934 0.828934 Cr\n0.500000 0.671066 0.171066 Cr\n0.000000 0.250000 0.750000 B\n0.000000 0.750000 0.250000 B\n0.168601 0.834301 0.665699 W\n0.831399 0.165699 0.334301 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"B",
"W"
],
"chemical_system": "B-Cr-W",
"density": 12.255448167690492,
"density_atomic": 0.0897687837824422,
"volume": 66.8383790799841,
"volume_molar": 6.7085021164983925,
"formula_full": "Cr2 B2 W2",
"formula_reduced": "CrBW",
"formula_anonymous": "ABC",
"energy": -59.9840506,
"energy_per_atom": -9.997341766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -59.9840506,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:01.176000Z",
"spacegroup": 69
},
{
"id": "mp-1020117",
"created_at": "2022-09-04T14:41:35.099713Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.921515 0.000000 0.000000\n0.000000 5.337009 0.000000\n0.000000 1.456486 18.716649\nMg Si O\n16 16 48\ndirect\n0.099998 0.249166 0.813815 Mg\n0.900002 0.749166 0.813815 Mg\n0.744262 0.252595 0.813882 Mg\n0.255738 0.752595 0.813882 Mg\n0.601285 0.368594 0.563995 Mg\n0.398715 0.868594 0.563995 Mg\n0.241280 0.367205 0.562653 Mg\n0.758720 0.867205 0.562653 Mg\n0.100144 0.810416 0.311320 Mg\n0.899856 0.310416 0.311320 Mg\n0.740118 0.811000 0.311194 Mg\n0.259882 0.311000 0.311194 Mg\n0.400858 0.739705 0.061195 Mg\n0.599142 0.239705 0.061195 Mg\n0.241661 0.240903 0.062231 Mg\n0.758339 0.740903 0.062231 Mg\n0.911936 0.372470 0.961324 Si\n0.088064 0.872470 0.961324 Si\n0.411941 0.432982 0.914866 Si\n0.588059 0.932982 0.914866 Si\n0.589551 0.661282 0.710668 Si\n0.410449 0.161282 0.710668 Si\n0.911738 0.126384 0.667401 Si\n0.088262 0.626384 0.667401 Si\n0.589547 0.079458 0.416241 Si\n0.410453 0.579458 0.416241 Si\n0.089338 0.102741 0.458062 Si\n0.910662 0.602741 0.458062 Si\n0.089624 0.517225 0.163881 Si\n0.910376 0.017225 0.163881 Si\n0.410628 0.037285 0.207765 Si\n0.589372 0.537285 0.207765 Si\n0.908824 0.402254 0.873828 O\n0.091176 0.902254 0.873828 O\n0.760623 0.442566 0.002614 O\n0.239377 0.942566 0.002614 O\n0.039859 0.576534 0.987985 O\n0.960141 0.076534 0.987985 O\n0.411499 0.416359 0.002161 O\n0.588501 0.916359 0.002161 O\n0.536014 0.228160 0.886362 O\n0.463986 0.728160 0.886362 O\n0.743981 0.916031 0.873510 O\n0.256019 0.416031 0.873510 O\n0.406705 0.181514 0.623038 O\n0.593295 0.681514 0.623038 O\n0.741471 0.578408 0.753188 O\n0.258529 0.078408 0.753188 O\n0.466181 0.437183 0.737316 O\n0.533819 0.937183 0.737316 O\n0.090167 0.600800 0.754688 O\n0.909833 0.100800 0.754688 O\n0.758426 0.167495 0.623491 O\n0.241574 0.667495 0.623491 O\n0.036267 0.346008 0.640104 O\n0.963733 0.846008 0.640104 O\n0.407000 0.559952 0.503385 O\n0.593000 0.059952 0.503385 O\n0.743387 0.112450 0.371703 O\n0.256613 0.612450 0.371703 O\n0.468520 0.303970 0.388402 O\n0.531480 0.803970 0.388402 O\n0.092356 0.122151 0.370756 O\n0.907644 0.622151 0.370756 O\n0.756470 0.567045 0.501864 O\n0.243530 0.067045 0.501864 O\n0.032592 0.379327 0.485785 O\n0.967408 0.879327 0.485785 O\n0.090722 0.499205 0.251069 O\n0.909278 0.999205 0.251069 O\n0.752493 0.043400 0.122931 O\n0.247507 0.543400 0.122931 O\n0.029357 0.244267 0.134283 O\n0.970643 0.744267 0.134283 O\n0.408493 0.053151 0.120673 O\n0.591507 0.553151 0.120673 O\n0.254675 0.009142 0.250299 O\n0.745325 0.509142 0.250299 O\n0.469993 0.311216 0.236070 O\n0.530007 0.811216 0.236070 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.9928797602370305,
"density_atomic": 0.08976878473439243,
"volume": 891.1783782826484,
"volume_molar": 6.708502045358294,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.98544798,
"energy_per_atom": -7.59981809975,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -575.00944798,
"band_gap": 4.5412,
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"is_magnetic": false,
"total_magnetization": 9.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.569000Z",
"spacegroup": 7
}
]
}