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{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
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"band_gap": 0.0,
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"total_magnetization": 143.7158721,
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"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-28905",
"created_at": "2022-09-04T14:39:16.303796Z",
"structure_string": "Sr6 C120\n1.0\n11.207546 0.000000 0.000000\n0.000000 11.207546 0.000000\n0.000000 0.000000 11.207546\nSr C\n6 120\ndirect\n0.000000 0.242559 0.500000 Sr\n0.500000 0.000000 0.242559 Sr\n0.242559 0.500000 0.000000 Sr\n0.757441 0.500000 0.000000 Sr\n0.500000 0.000000 0.757441 Sr\n0.000000 0.757441 0.500000 Sr\n0.063721 0.000000 0.311528 C\n0.311528 0.063721 0.000000 C\n0.000000 0.311528 0.063721 C\n0.000000 0.688472 0.063721 C\n0.311528 0.936279 0.000000 C\n0.000000 0.311528 0.936279 C\n0.688472 0.936279 0.000000 C\n0.688472 0.063721 0.000000 C\n0.000000 0.688472 0.936279 C\n0.063721 0.000000 0.688472 C\n0.936279 0.000000 0.688472 C\n0.936279 0.000000 0.311528 C\n0.127996 0.104302 0.271708 C\n0.271708 0.127996 0.104302 C\n0.104302 0.271708 0.127996 C\n0.895698 0.728292 0.127996 C\n0.271708 0.872004 0.895698 C\n0.895698 0.271708 0.872004 C\n0.728292 0.872004 0.104302 C\n0.728292 0.127996 0.895698 C\n0.104302 0.728292 0.872004 C\n0.127996 0.895698 0.728292 C\n0.872004 0.104302 0.728292 C\n0.872004 0.895698 0.271708 C\n0.872004 0.895698 0.728292 C\n0.728292 0.872004 0.895698 C\n0.895698 0.728292 0.872004 C\n0.104302 0.271708 0.872004 C\n0.728292 0.127996 0.104302 C\n0.104302 0.728292 0.127996 C\n0.271708 0.127996 0.895698 C\n0.271708 0.872004 0.104302 C\n0.895698 0.271708 0.127996 C\n0.872004 0.104302 0.271708 C\n0.127996 0.895698 0.271708 C\n0.127996 0.104302 0.728292 C\n0.064476 0.206900 0.232117 C\n0.232117 0.064476 0.206900 C\n0.206900 0.232117 0.064476 C\n0.793100 0.767883 0.064476 C\n0.232117 0.935524 0.793100 C\n0.793100 0.232117 0.935524 C\n0.767883 0.935524 0.206900 C\n0.767883 0.064476 0.793100 C\n0.206900 0.767883 0.935524 C\n0.064476 0.793100 0.767883 C\n0.935524 0.206900 0.767883 C\n0.935524 0.793100 0.232117 C\n0.935524 0.793100 0.767883 C\n0.767883 0.935524 0.793100 C\n0.793100 0.767883 0.935524 C\n0.206900 0.232117 0.935524 C\n0.767883 0.064476 0.206900 C\n0.206900 0.767883 0.064476 C\n0.232117 0.064476 0.793100 C\n0.232117 0.935524 0.206900 C\n0.793100 0.232117 0.064476 C\n0.935524 0.206900 0.232117 C\n0.064476 0.793100 0.232117 C\n0.064476 0.206900 0.767883 C\n0.563842 0.500000 0.813279 C\n0.813279 0.563842 0.500000 C\n0.500000 0.813279 0.563842 C\n0.500000 0.186721 0.563842 C\n0.813279 0.436158 0.500000 C\n0.500000 0.813279 0.436158 C\n0.186721 0.436158 0.500000 C\n0.186721 0.563842 0.500000 C\n0.500000 0.186721 0.436158 C\n0.563842 0.500000 0.186721 C\n0.436158 0.500000 0.186721 C\n0.436158 0.500000 0.813279 C\n0.628016 0.604395 0.771922 C\n0.771922 0.628016 0.604395 C\n0.604395 0.771922 0.628016 C\n0.395605 0.228078 0.628016 C\n0.771922 0.371984 0.395605 C\n0.395605 0.771922 0.371984 C\n0.228078 0.371984 0.604395 C\n0.228078 0.628016 0.395605 C\n0.604395 0.228078 0.371984 C\n0.628016 0.395605 0.228078 C\n0.371984 0.604395 0.228078 C\n0.371984 0.395605 0.771922 C\n0.371984 0.395605 0.228078 C\n0.228078 0.371984 0.395605 C\n0.395605 0.228078 0.371984 C\n0.604395 0.771922 0.371984 C\n0.228078 0.628016 0.604395 C\n0.604395 0.228078 0.628016 C\n0.771922 0.628016 0.395605 C\n0.771922 0.371984 0.604395 C\n0.395605 0.771922 0.628016 C\n0.371984 0.604395 0.771922 C\n0.628016 0.395605 0.771922 C\n0.628016 0.604395 0.228078 C\n0.564164 0.706579 0.731637 C\n0.731637 0.564164 0.706579 C\n0.706579 0.731637 0.564164 C\n0.293421 0.268363 0.564164 C\n0.731637 0.435836 0.293421 C\n0.293421 0.731637 0.435836 C\n0.268363 0.435836 0.706579 C\n0.268363 0.564164 0.293421 C\n0.706579 0.268363 0.435836 C\n0.564164 0.293421 0.268363 C\n0.435836 0.706579 0.268363 C\n0.435836 0.293421 0.731637 C\n0.435836 0.293421 0.268363 C\n0.268363 0.435836 0.293421 C\n0.293421 0.268363 0.435836 C\n0.706579 0.731637 0.435836 C\n0.268363 0.564164 0.706579 C\n0.706579 0.268363 0.564164 C\n0.731637 0.564164 0.293421 C\n0.731637 0.435836 0.706579 C\n0.293421 0.731637 0.564164 C\n0.435836 0.706579 0.731637 C\n0.564164 0.293421 0.731637 C\n0.564164 0.706579 0.268363 C\n",
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"elements": [
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"density": 2.32018572466321,
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"updated_at": "2021-11-28T01:34:30.149000Z",
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{
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{
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Cl\n0.430659 0.214756 0.887587 Cl\n0.430659 0.714756 0.612413 Cl\n0.569341 0.785244 0.112413 Cl\n0.635123 0.445548 0.447400 Cl\n0.364877 0.054452 0.947400 Cl\n0.364877 0.554452 0.552600 Cl\n0.635123 0.945548 0.052600 Cl\n0.579485 0.430068 0.290252 Cl\n0.420515 0.069932 0.790252 Cl\n0.420515 0.569932 0.709748 Cl\n0.579485 0.930068 0.209748 Cl\n0.328794 0.388359 0.812513 Cl\n0.671206 0.111641 0.312513 Cl\n0.671206 0.611641 0.187487 Cl\n0.328794 0.888359 0.687487 Cl\n0.094333 0.397593 0.789754 Cl\n0.905667 0.102407 0.289754 Cl\n0.905667 0.602407 0.210246 Cl\n0.094333 0.897593 0.710246 Cl\n0.041114 0.551739 0.861905 Cl\n0.958886 0.948261 0.361905 Cl\n0.958886 0.448261 0.138095 Cl\n0.041114 0.051739 0.638095 Cl\n0.090842 0.406911 0.951698 Cl\n0.909158 0.093089 0.451698 Cl\n0.909158 0.593089 0.048302 Cl\n0.090842 0.906911 0.548302 Cl\n0.982627 0.383383 0.614880 Cl\n0.017373 0.116617 0.114880 Cl\n0.017373 0.616617 0.385120 Cl\n0.982627 0.883383 0.885120 Cl\n0.745597 0.373909 0.611302 Cl\n0.254403 0.126091 0.111302 Cl\n0.254403 0.626091 0.388698 Cl\n0.745597 0.873909 0.888698 Cl\n0.695610 0.230001 0.704935 Cl\n0.304390 0.269999 0.204935 Cl\n0.304390 0.769999 0.295065 Cl\n0.695610 0.730001 0.795065 Cl\n0.749589 0.206019 0.549350 Cl\n0.250411 0.293981 0.049350 Cl\n0.250411 0.793981 0.450650 Cl\n0.749589 0.706019 0.950650 Cl\n0.191117 0.555446 0.683707 O\n0.808883 0.944554 0.183707 O\n0.808883 0.444554 0.316293 O\n0.191117 0.055446 0.816293 O\n0.125994 0.547297 0.567200 O\n0.874006 0.952703 0.067200 O\n0.874006 0.452703 0.432800 O\n0.125994 0.047297 0.932800 O\n0.132277 0.573170 0.065082 O\n0.867723 0.926830 0.565082 O\n0.867723 0.426830 0.934918 O\n0.132277 0.073170 0.434918 O\n0.193997 0.464819 0.129892 O\n0.806003 0.035181 0.629892 O\n0.806003 0.535181 0.870108 O\n0.193997 0.964819 0.370108 O\n0.527539 0.722632 0.916485 O\n0.472461 0.777368 0.416485 O\n0.472461 0.277368 0.083515 O\n0.527539 0.222632 0.583515 O\n0.459985 0.750954 0.803548 O\n0.540015 0.749046 0.303548 O\n0.540015 0.249046 0.196452 O\n0.459985 0.250954 0.696452 O\n0.305568 0.453918 0.418369 O\n0.694432 0.046082 0.918369 O\n0.694432 0.546082 0.581631 O\n0.305568 0.953918 0.081631 O\n0.365125 0.417990 0.304458 O\n0.634875 0.082010 0.804458 O\n0.634875 0.582010 0.695542 O\n0.365125 0.917990 0.195542 O\n0.371372 0.532096 0.872481 O\n0.628628 0.967904 0.372481 O\n0.628628 0.467904 0.127519 O\n0.371372 0.032096 0.627519 O\n0.307447 0.434269 0.951792 O\n0.692553 0.065731 0.451792 O\n0.692553 0.565731 0.048208 O\n0.307447 0.934269 0.548208 O\n0.025113 0.246003 0.681206 O\n0.974887 0.253997 0.181206 O\n0.974887 0.753997 0.318794 O\n0.025113 0.746003 0.818794 O\n0.966492 0.231657 0.562637 O\n0.033508 0.268343 0.062637 O\n0.033508 0.768343 0.437363 O\n0.966492 0.731657 0.937363 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8919523864709218,
"density_atomic": 0.04087696733611887,
"volume": 5284.149340725247,
"volume_molar": 14.73235700310585,
"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.68026747,
"band_gap": 3.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
}
]
}