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{
"count": 146323,
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"results": [
{
"id": "mp-21652",
"created_at": "2022-09-04T14:39:21.045218Z",
"structure_string": "Sr8 Ca1 Cu4 Re3 O24\n1.0\n8.078869 0.000000 0.000000\n0.000000 8.078869 0.000000\n0.000000 0.000000 8.078869\nSr Ca Cu Re O\n8 1 4 3 24\ndirect\n0.729535 0.270465 0.270465 Sr\n0.270465 0.270465 0.729535 Sr\n0.270465 0.270465 0.270465 Sr\n0.729535 0.729535 0.729535 Sr\n0.270465 0.729535 0.729535 Sr\n0.729535 0.270465 0.729535 Sr\n0.270465 0.729535 0.270465 Sr\n0.729535 0.729535 0.270465 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.763433 0.000000 0.500000 O\n0.763433 0.500000 0.000000 O\n0.500000 0.000000 0.763433 O\n0.000000 0.763433 0.500000 O\n0.500000 0.000000 0.236567 O\n0.000000 0.236567 0.500000 O\n0.500000 0.763433 0.000000 O\n0.500000 0.236567 0.000000 O\n0.000000 0.500000 0.236567 O\n0.000000 0.500000 0.763433 O\n0.236567 0.000000 0.500000 O\n0.236567 0.500000 0.000000 O\n0.753631 0.500000 0.500000 O\n0.500000 0.753631 0.500000 O\n0.500000 0.246369 0.500000 O\n0.500000 0.500000 0.246369 O\n0.270037 0.000000 0.000000 O\n0.000000 0.000000 0.729963 O\n0.000000 0.000000 0.270037 O\n0.000000 0.270037 0.000000 O\n0.000000 0.729963 0.000000 O\n0.729963 0.000000 0.000000 O\n0.246369 0.500000 0.500000 O\n0.500000 0.500000 0.753631 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Cu",
"Re",
"O"
],
"chemical_system": "Ca-Cu-O-Re-Sr",
"density": 6.102569871985702,
"density_atomic": 0.075859206081556,
"volume": 527.2926262502158,
"volume_molar": 7.938576042472176,
"formula_full": "Sr8 Ca1 Cu4 Re3 O24",
"formula_reduced": "Sr8CaCu4(ReO8)3",
"formula_anonymous": "AB3C4D8E24",
"energy": -284.97633106,
"energy_per_atom": -7.1244082765000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.48833106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.212000Z",
"spacegroup": 221
},
{
"id": "mp-1218823",
"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Y",
"density": 6.959025091684077,
"density_atomic": 0.06807620918533046,
"volume": 940.122852989164,
"volume_molar": 8.846175238114895,
"formula_full": "Sr8 Ca1 Y3 Cu12 Pb8 O32",
"formula_reduced": "Sr8CaY3Cu12(PbO4)8",
"formula_anonymous": "AB3C8D8E12F32",
"energy": -402.13482566,
"energy_per_atom": -6.2833566509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.15082566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1233617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.841000Z",
"spacegroup": 2
},
{
"id": "mp-1076470",
"created_at": "2022-09-04T14:39:11.172712Z",
"structure_string": "Sr8 Ca24 Co28 Cu4 O80\n1.0\n-0.013917 0.004577 10.716213\n11.109646 0.007145 -0.014290\n-5.537832 15.274013 -5.344924\nSr Ca Co Cu O\n8 24 28 4 80\ndirect\n0.306910 0.562150 0.613950 Sr\n0.808896 0.059101 0.612158 Sr\n0.200842 0.441812 0.891156 Sr\n0.062050 0.300083 0.612738 Sr\n0.056772 0.797585 0.611840 Sr\n0.560148 0.303900 0.614616 Sr\n0.448162 0.199991 0.888549 Sr\n0.945880 0.201696 0.383342 Sr\n0.304099 0.064679 0.109046 Ca\n0.309560 0.062768 0.606541 Ca\n0.305148 0.565895 0.109369 Ca\n0.803641 0.066799 0.106113 Ca\n0.806873 0.564095 0.108367 Ca\n0.806329 0.564590 0.608414 Ca\n0.195344 0.437879 0.390207 Ca\n0.200601 0.933515 0.389001 Ca\n0.198061 0.932550 0.896346 Ca\n0.691520 0.435690 0.389109 Ca\n0.699506 0.438069 0.894221 Ca\n0.694034 0.927419 0.388296 Ca\n0.695710 0.937602 0.891660 Ca\n0.055644 0.294163 0.109219 Ca\n0.056175 0.791403 0.108570 Ca\n0.555857 0.293542 0.109460 Ca\n0.553136 0.793606 0.108963 Ca\n0.553910 0.793926 0.607814 Ca\n0.443953 0.208207 0.388363 Ca\n0.443811 0.705284 0.390592 Ca\n0.444446 0.706293 0.892815 Ca\n0.950207 0.208037 0.895208 Ca\n0.944354 0.702792 0.388675 Ca\n0.950564 0.705871 0.894037 Ca\n0.005616 0.000525 0.001054 Co\n0.002609 0.994308 0.494296 Co\n0.007263 0.499957 0.002782 Co\n0.001055 0.500397 0.498108 Co\n0.503937 0.998251 0.999252 Co\n0.504666 0.997622 0.496808 Co\n0.507914 0.501098 0.002469 Co\n0.503808 0.501765 0.499423 Co\n0.256103 0.251571 0.003062 Co\n0.256579 0.249488 0.499964 Co\n0.255171 0.751274 0.002135 Co\n0.254805 0.751382 0.501222 Co\n0.757526 0.251891 0.002327 Co\n0.750289 0.248261 0.494260 Co\n0.756001 0.748809 0.999228 Co\n0.750222 0.744410 0.494710 Co\n0.109292 0.090502 0.245145 Co\n0.110579 0.090748 0.755266 Co\n0.107466 0.595048 0.249875 Co\n0.604447 0.091886 0.248451 Co\n0.611684 0.092368 0.749164 Co\n0.605443 0.591865 0.247147 Co\n0.356560 0.406056 0.249305 Co\n0.357663 0.904265 0.248447 Co\n0.856676 0.408568 0.248366 Co\n0.861433 0.411373 0.753875 Co\n0.856379 0.901446 0.246312 Co\n0.859021 0.900975 0.754212 Co\n0.103518 0.599520 0.752205 Cu\n0.619163 0.607620 0.753730 Cu\n0.368988 0.409161 0.754045 Cu\n0.359607 0.904370 0.750762 Cu\n0.131840 0.122276 0.487108 O\n0.123448 0.119504 0.988267 O\n0.120521 0.623553 0.484870 O\n0.124346 0.626415 0.993905 O\n0.628348 0.123364 0.485559 O\n0.628875 0.122105 0.991863 O\n0.621778 0.618516 0.486176 O\n0.627830 0.627902 0.991272 O\n0.136542 0.382125 0.017791 O\n0.128997 0.379675 0.503391 O\n0.135507 0.882476 0.015850 O\n0.131610 0.885200 0.505529 O\n0.639641 0.385166 0.016195 O\n0.632026 0.383252 0.509656 O\n0.630473 0.885622 0.013632 O\n0.628906 0.873438 0.506129 O\n0.375322 0.114758 0.483830 O\n0.377991 0.113428 0.994737 O\n0.371399 0.616515 0.484285 O\n0.381008 0.623039 0.994321 O\n0.878666 0.109020 0.487624 O\n0.872569 0.115527 0.987204 O\n0.866792 0.610680 0.484020 O\n0.874023 0.614012 0.986702 O\n0.389933 0.384585 0.018403 O\n0.377094 0.374371 0.502814 O\n0.384455 0.881025 0.015369 O\n0.379700 0.881531 0.508127 O\n0.885569 0.381452 0.012600 O\n0.874677 0.373562 0.504891 O\n0.882119 0.879642 0.013577 O\n0.879298 0.873059 0.503818 O\n0.085754 0.099611 0.137271 O\n0.086521 0.088628 0.643935 O\n0.085661 0.602212 0.142157 O\n0.065349 0.584373 0.632212 O\n0.587005 0.101929 0.142681 O\n0.582660 0.092916 0.638897 O\n0.585405 0.599682 0.139111 O\n0.578870 0.594017 0.635223 O\n0.443850 0.401075 0.357759 O\n0.453023 0.413386 0.870287 O\n0.443552 0.895739 0.355574 O\n0.446153 0.906780 0.866401 O\n0.943257 0.409881 0.357832 O\n0.947102 0.397658 0.859671 O\n0.945219 0.899017 0.356136 O\n0.944724 0.897889 0.863853 O\n0.335200 0.288828 0.142359 O\n0.329121 0.293045 0.635882 O\n0.335675 0.790039 0.140187 O\n0.327791 0.797132 0.633078 O\n0.839579 0.290476 0.142539 O\n0.833814 0.298024 0.643604 O\n0.833435 0.785740 0.138913 O\n0.830059 0.791078 0.643964 O\n0.191190 0.208140 0.352065 O\n0.193255 0.207307 0.862312 O\n0.192691 0.709286 0.358336 O\n0.194486 0.710734 0.869363 O\n0.687786 0.210508 0.357158 O\n0.691213 0.210233 0.856778 O\n0.692574 0.706191 0.354261 O\n0.700885 0.718119 0.867642 O\n0.423418 0.067759 0.249178 O\n0.433333 0.059558 0.741889 O\n0.424713 0.568262 0.249112 O\n0.445911 0.572386 0.759624 O\n0.926294 0.056776 0.239156 O\n0.933024 0.064152 0.759168 O\n0.924405 0.570555 0.248088 O\n0.922522 0.572409 0.752161 O\n0.174918 0.432445 0.249290 O\n0.194510 0.449490 0.750860 O\n0.176191 0.929376 0.247993 O\n0.183188 0.935287 0.761322 O\n0.674417 0.430794 0.248271 O\n0.694025 0.445308 0.759997 O\n0.676170 0.931335 0.249784 O\n0.677166 0.929865 0.750986 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.424564200242344,
"density_atomic": 0.07915933617642376,
"volume": 1819.1158106614835,
"volume_molar": 7.607619076767334,
"formula_full": "Sr8 Ca24 Co28 Cu4 O80",
"formula_reduced": "Sr2Ca6Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -977.70066192,
"energy_per_atom": -6.78958793,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:37.089000Z",
"spacegroup": 1
},
{
"id": "mp-1076675",
"created_at": "2022-09-04T14:48:29.338753Z",
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"elements": [
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],
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"density": 4.382949349624328,
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"updated_at": "2021-11-28T01:39:52.461000Z",
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},
{
"id": "mp-1076198",
"created_at": "2022-09-04T14:43:16.406619Z",
"structure_string": "Sr8 Ca24 Fe12 Co20 O80\n1.0\n-0.040781 0.007927 10.718755\n11.194135 0.012154 -0.041864\n-5.560044 15.331999 -5.327344\nSr Ca Fe Co O\n8 24 12 20 80\ndirect\n0.306980 0.562749 0.608888 Sr\n0.806569 0.063462 0.608633 Sr\n0.199649 0.438414 0.895654 Sr\n0.056291 0.292515 0.607902 Sr\n0.055469 0.795973 0.609478 Sr\n0.557598 0.297019 0.609271 Sr\n0.450385 0.205558 0.893768 Sr\n0.944546 0.201933 0.385297 Sr\n0.302300 0.067084 0.107190 Ca\n0.306969 0.066428 0.604940 Ca\n0.305883 0.567671 0.108911 Ca\n0.806614 0.069152 0.105797 Ca\n0.806332 0.564933 0.108029 Ca\n0.802910 0.566529 0.606902 Ca\n0.192321 0.431800 0.388571 Ca\n0.195827 0.930766 0.388540 Ca\n0.196633 0.932406 0.897861 Ca\n0.695234 0.433813 0.389079 Ca\n0.701228 0.434793 0.897920 Ca\n0.695399 0.930599 0.390371 Ca\n0.700035 0.935774 0.895986 Ca\n0.054089 0.293469 0.108275 Ca\n0.050999 0.791070 0.106746 Ca\n0.555635 0.294762 0.110702 Ca\n0.554142 0.788015 0.106775 Ca\n0.556873 0.789979 0.606701 Ca\n0.447076 0.208867 0.390037 Ca\n0.447547 0.709472 0.388977 Ca\n0.449826 0.712322 0.897099 Ca\n0.950177 0.211193 0.897421 Ca\n0.942562 0.703309 0.387354 Ca\n0.948824 0.711861 0.897448 Ca\n0.107995 0.088706 0.754449 Fe\n0.104978 0.596239 0.752195 Fe\n0.603620 0.090223 0.250194 Fe\n0.606026 0.089072 0.749760 Fe\n0.611787 0.598268 0.754499 Fe\n0.354490 0.410377 0.249294 Fe\n0.361553 0.412190 0.753614 Fe\n0.352414 0.908466 0.248326 Fe\n0.360042 0.908031 0.751564 Fe\n0.854954 0.412424 0.752508 Fe\n0.855998 0.904412 0.247129 Fe\n0.854484 0.906026 0.753679 Fe\n0.006410 0.000356 0.001011 Co\n0.002256 0.996621 0.494746 Co\n0.006405 0.501223 0.002772 Co\n0.999543 0.497993 0.495727 Co\n0.509213 0.001437 0.004333 Co\n0.504257 0.999329 0.495118 Co\n0.508756 0.501350 0.002972 Co\n0.504949 0.494842 0.492683 Co\n0.257232 0.251853 0.004658 Co\n0.253239 0.246461 0.495152 Co\n0.257920 0.752708 0.004625 Co\n0.255259 0.748358 0.496497 Co\n0.757807 0.251731 0.002138 Co\n0.751960 0.249070 0.494757 Co\n0.757169 0.750813 0.001783 Co\n0.752024 0.746262 0.495656 Co\n0.108556 0.092726 0.246042 Co\n0.106262 0.594660 0.248950 Co\n0.608411 0.593774 0.248267 Co\n0.855761 0.408128 0.247735 Co\n0.124818 0.111012 0.489142 O\n0.124768 0.120287 0.989169 O\n0.115377 0.612307 0.483695 O\n0.123587 0.627908 0.992990 O\n0.618675 0.116993 0.482708 O\n0.629539 0.121907 0.992328 O\n0.617904 0.616705 0.486700 O\n0.624273 0.623499 0.988525 O\n0.136372 0.383272 0.019184 O\n0.135435 0.371117 0.503697 O\n0.138615 0.883861 0.016574 O\n0.141776 0.870571 0.505637 O\n0.640365 0.384503 0.017499 O\n0.640995 0.379618 0.510690 O\n0.633983 0.885825 0.013941 O\n0.635226 0.869621 0.506674 O\n0.366669 0.119164 0.482507 O\n0.378947 0.109120 0.993798 O\n0.367928 0.624653 0.484114 O\n0.379603 0.621766 0.993101 O\n0.864269 0.115107 0.482410 O\n0.874078 0.116549 0.987967 O\n0.864786 0.619268 0.484046 O\n0.873764 0.615791 0.987408 O\n0.389554 0.384248 0.019133 O\n0.383497 0.383268 0.502065 O\n0.388713 0.880864 0.016224 O\n0.390539 0.887779 0.509127 O\n0.886915 0.382119 0.014537 O\n0.881166 0.384893 0.506592 O\n0.887240 0.884190 0.015766 O\n0.885911 0.879202 0.502421 O\n0.088073 0.103571 0.140390 O\n0.084404 0.087742 0.639992 O\n0.085596 0.603377 0.142420 O\n0.078357 0.593673 0.638041 O\n0.591541 0.105690 0.143075 O\n0.583979 0.094832 0.638057 O\n0.588798 0.602063 0.141641 O\n0.585633 0.599893 0.640331 O\n0.449339 0.396902 0.358705 O\n0.450079 0.404918 0.863782 O\n0.446074 0.896718 0.357901 O\n0.455417 0.899725 0.861279 O\n0.941553 0.405322 0.356709 O\n0.944409 0.395289 0.859940 O\n0.950633 0.896527 0.358157 O\n0.949182 0.895653 0.862551 O\n0.337818 0.285475 0.142083 O\n0.334921 0.290516 0.642649 O\n0.340287 0.787000 0.141002 O\n0.336592 0.792337 0.639129 O\n0.839764 0.291011 0.142891 O\n0.827431 0.297144 0.637593 O\n0.835687 0.782462 0.139351 O\n0.831816 0.788763 0.642251 O\n0.191617 0.208683 0.352306 O\n0.194831 0.208532 0.863013 O\n0.196736 0.710149 0.355652 O\n0.198422 0.713617 0.862291 O\n0.689539 0.212779 0.362376 O\n0.693988 0.211615 0.859201 O\n0.694047 0.709475 0.354400 O\n0.702958 0.718983 0.862533 O\n0.421956 0.069278 0.248995 O\n0.422115 0.065712 0.744229 O\n0.425147 0.569626 0.249511 O\n0.433031 0.574342 0.758043 O\n0.924278 0.059026 0.240657 O\n0.927954 0.067509 0.757586 O\n0.924218 0.569725 0.248378 O\n0.923873 0.573044 0.752742 O\n0.173737 0.432266 0.249693 O\n0.181059 0.440007 0.751399 O\n0.172352 0.929499 0.248098 O\n0.182805 0.933023 0.759573 O\n0.673913 0.432297 0.249075 O\n0.678575 0.439061 0.758849 O\n0.675387 0.932129 0.250418 O\n0.672144 0.928213 0.751336 O\n",
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"elements": [
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],
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"density": 4.322325824779365,
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"formula_full": "Sr8 Ca24 Fe12 Co20 O80",
"formula_reduced": "Sr2Ca6Fe3(CoO4)5",
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{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
"structure_string": "Sr8 Ca24 Fe4 Co28 O80\n1.0\n-0.005044 -0.001664 10.707882\n11.188928 0.005784 -0.004448\n-5.584059 15.341254 -5.354696\nSr Ca Fe Co O\n8 24 4 28 80\ndirect\n0.307801 0.563553 0.607630 Sr\n0.806330 0.061999 0.610210 Sr\n0.198462 0.439246 0.893653 Sr\n0.052959 0.291173 0.607770 Sr\n0.056414 0.799387 0.610493 Sr\n0.561442 0.297682 0.609689 Sr\n0.451113 0.204306 0.891568 Sr\n0.941332 0.199400 0.383657 Sr\n0.305448 0.063880 0.110429 Ca\n0.304958 0.059673 0.604839 Ca\n0.306745 0.570320 0.111831 Ca\n0.805455 0.067532 0.107577 Ca\n0.803798 0.566002 0.110483 Ca\n0.803268 0.566227 0.606867 Ca\n0.197914 0.433646 0.387981 Ca\n0.197154 0.926482 0.389177 Ca\n0.195934 0.933334 0.895720 Ca\n0.696605 0.436360 0.390662 Ca\n0.699061 0.430543 0.895642 Ca\n0.692662 0.935694 0.389015 Ca\n0.697938 0.938720 0.892212 Ca\n0.053367 0.291320 0.110567 Ca\n0.059675 0.792867 0.110520 Ca\n0.556899 0.294543 0.111921 Ca\n0.552756 0.795176 0.110822 Ca\n0.555314 0.795527 0.607016 Ca\n0.449362 0.207571 0.388155 Ca\n0.445085 0.707005 0.389447 Ca\n0.442933 0.714728 0.895498 Ca\n0.943191 0.206124 0.893330 Ca\n0.946880 0.703138 0.388704 Ca\n0.949352 0.709155 0.894742 Ca\n0.102092 0.594581 0.749175 Fe\n0.615526 0.600019 0.755544 Fe\n0.363100 0.412600 0.751989 Fe\n0.361947 0.909906 0.751776 Fe\n0.007299 0.000287 0.002417 Co\n-0.000923 0.992628 0.491260 Co\n0.007218 0.502081 0.005541 Co\n0.000519 0.498619 0.495009 Co\n0.507099 0.001192 0.002941 Co\n0.503020 0.998406 0.495453 Co\n0.507661 0.503492 0.003622 Co\n0.505532 0.499398 0.494987 Co\n0.255931 0.251375 0.004806 Co\n0.253839 0.244449 0.493884 Co\n0.256787 0.752995 0.003534 Co\n0.254922 0.747113 0.497336 Co\n0.758730 0.252704 0.006633 Co\n0.748982 0.248895 0.490878 Co\n0.756298 0.751556 0.000687 Co\n0.749927 0.746798 0.492925 Co\n0.110215 0.089681 0.246892 Co\n0.109414 0.091825 0.755676 Co\n0.107081 0.591998 0.248354 Co\n0.605953 0.094247 0.249778 Co\n0.608864 0.091324 0.747725 Co\n0.607964 0.594850 0.249268 Co\n0.356891 0.405954 0.248535 Co\n0.358752 0.906372 0.251202 Co\n0.857857 0.409305 0.249804 Co\n0.857798 0.408315 0.753298 Co\n0.856981 0.901105 0.245768 Co\n0.857014 0.902221 0.752996 Co\n0.121479 0.108592 0.488469 O\n0.127817 0.125943 0.991755 O\n0.122667 0.614861 0.481641 O\n0.123941 0.626130 0.991395 O\n0.616598 0.123242 0.480789 O\n0.629483 0.125889 0.994380 O\n0.620236 0.618645 0.485002 O\n0.630040 0.631208 0.989942 O\n0.130282 0.386593 0.016981 O\n0.137267 0.366097 0.502820 O\n0.136521 0.883504 0.015324 O\n0.134979 0.872553 0.505197 O\n0.639695 0.385949 0.018194 O\n0.639219 0.382600 0.508109 O\n0.634673 0.888902 0.016340 O\n0.632340 0.871297 0.506028 O\n0.365240 0.119736 0.483888 O\n0.379081 0.110822 0.993623 O\n0.372040 0.618394 0.482993 O\n0.379219 0.624007 0.994404 O\n0.864141 0.115682 0.483778 O\n0.874097 0.113372 0.988243 O\n0.866987 0.620794 0.483253 O\n0.877789 0.609816 0.989662 O\n0.381066 0.378483 0.017263 O\n0.387043 0.380629 0.502527 O\n0.387518 0.883477 0.017521 O\n0.382075 0.880774 0.508410 O\n0.884659 0.379031 0.015129 O\n0.879078 0.383957 0.508657 O\n0.885972 0.877489 0.015768 O\n0.881061 0.880246 0.500814 O\n0.090887 0.102769 0.141558 O\n0.083710 0.086147 0.644689 O\n0.088035 0.603195 0.141476 O\n0.076296 0.591909 0.635622 O\n0.589693 0.106499 0.144915 O\n0.581240 0.090361 0.637765 O\n0.588881 0.605986 0.143008 O\n0.588244 0.601220 0.640893 O\n0.444705 0.398545 0.356014 O\n0.451423 0.404579 0.862677 O\n0.442766 0.898306 0.358185 O\n0.456534 0.902115 0.863020 O\n0.945066 0.407084 0.357909 O\n0.941739 0.394828 0.858672 O\n0.945068 0.896773 0.354888 O\n0.946729 0.895496 0.860453 O\n0.335538 0.287199 0.142172 O\n0.334394 0.289298 0.640786 O\n0.339621 0.789379 0.145700 O\n0.336169 0.793773 0.639426 O\n0.842689 0.288982 0.145036 O\n0.828258 0.300078 0.643036 O\n0.837075 0.784626 0.139306 O\n0.829882 0.793319 0.642650 O\n0.192552 0.207718 0.354381 O\n0.192781 0.206706 0.863858 O\n0.194516 0.706163 0.354502 O\n0.199027 0.714750 0.858163 O\n0.686355 0.211198 0.359543 O\n0.692858 0.207631 0.855217 O\n0.692616 0.711877 0.354833 O\n0.707762 0.721246 0.864858 O\n0.424791 0.066744 0.249299 O\n0.424265 0.065658 0.743967 O\n0.425580 0.567026 0.249336 O\n0.434964 0.575849 0.758218 O\n0.925931 0.056019 0.239795 O\n0.929933 0.065494 0.758721 O\n0.924642 0.569114 0.248203 O\n0.922568 0.572168 0.752331 O\n0.174490 0.431454 0.248274 O\n0.182238 0.439867 0.750303 O\n0.176153 0.929478 0.249691 O\n0.185817 0.934996 0.760546 O\n0.675465 0.433473 0.249554 O\n0.679419 0.440820 0.760159 O\n0.677342 0.934911 0.249645 O\n0.673090 0.929859 0.750925 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.3506186709937795,
"density_atomic": 0.07833421092236038,
"volume": 1838.277277634457,
"volume_molar": 7.687753140155763,
"formula_full": "Sr8 Ca24 Fe4 Co28 O80",
"formula_reduced": "Sr2Ca6FeCo7O20",
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"energy": -1003.68815924,
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"band_gap": 0.0405000000000002,
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"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.499000Z",
"spacegroup": 1
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
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"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-1099810",
"created_at": "2022-09-04T14:43:22.935062Z",
"structure_string": "Sr8 Ca24 Mn28 Fe4 O80\n1.0\n-0.011437 0.010190 10.968002\n11.161266 0.004710 -0.011694\n-5.568155 15.437132 -5.463905\nSr Ca Mn Fe O\n8 24 28 4 80\ndirect\n0.308298 0.560470 0.609455 Sr\n0.806824 0.059969 0.609548 Sr\n0.199073 0.440734 0.891778 Sr\n0.057818 0.297937 0.608414 Sr\n0.058552 0.800257 0.609522 Sr\n0.558876 0.299412 0.610383 Sr\n0.448944 0.200563 0.889839 Sr\n0.945714 0.199918 0.386652 Sr\n0.305796 0.064484 0.108747 Ca\n0.307484 0.059700 0.603766 Ca\n0.305684 0.565567 0.109243 Ca\n0.803629 0.062077 0.105154 Ca\n0.806814 0.563260 0.108018 Ca\n0.806856 0.561578 0.606017 Ca\n0.199010 0.436565 0.392159 Ca\n0.199401 0.935300 0.391520 Ca\n0.199155 0.938362 0.895661 Ca\n0.698617 0.436801 0.392508 Ca\n0.701263 0.437346 0.895211 Ca\n0.698923 0.935504 0.392098 Ca\n0.699466 0.936739 0.893451 Ca\n0.057601 0.293743 0.108750 Ca\n0.056187 0.792782 0.107888 Ca\n0.558010 0.293885 0.109189 Ca\n0.556466 0.793325 0.108011 Ca\n0.557660 0.794229 0.605704 Ca\n0.450495 0.205662 0.391702 Ca\n0.448956 0.706488 0.392618 Ca\n0.450977 0.708295 0.895108 Ca\n0.950754 0.207226 0.894640 Ca\n0.949369 0.705045 0.391699 Ca\n0.948306 0.707404 0.894226 Ca\n0.004422 0.998106 0.497609 Mn\n0.002922 0.500161 0.496974 Mn\n0.504105 0.998686 0.497607 Mn\n0.507271 0.501104 0.002144 Mn\n0.504379 0.499346 0.497239 Mn\n0.256838 0.251536 0.002881 Mn\n0.254352 0.247200 0.496767 Mn\n0.256462 0.752679 0.001881 Mn\n0.255018 0.749865 0.496906 Mn\n0.757251 0.250807 0.000986 Mn\n0.752929 0.250113 0.497883 Mn\n0.752786 0.747481 0.496695 Mn\n0.111746 0.094112 0.247361 Mn\n0.111670 0.092817 0.752940 Mn\n0.110842 0.596084 0.250067 Mn\n0.108242 0.600976 0.751255 Mn\n0.607553 0.096101 0.249771 Mn\n0.611022 0.092457 0.749316 Mn\n0.608363 0.594902 0.249629 Mn\n0.615235 0.603274 0.752773 Mn\n0.357938 0.405272 0.250692 Mn\n0.367403 0.406170 0.751657 Mn\n0.358652 0.903325 0.250051 Mn\n0.364669 0.901608 0.749769 Mn\n0.857137 0.406743 0.248204 Mn\n0.860881 0.407357 0.752536 Mn\n0.857904 0.899108 0.247612 Mn\n0.858363 0.899382 0.751545 Mn\n0.005785 0.000238 0.000614 Fe\n0.006394 0.500832 0.002225 Fe\n0.506790 0.001447 0.002866 Fe\n0.755729 0.749621 0.000921 Fe\n0.127343 0.117824 0.490062 O\n0.125497 0.122912 0.990046 O\n0.122768 0.621267 0.485592 O\n0.125083 0.628161 0.991440 O\n0.619947 0.117904 0.484173 O\n0.630824 0.121591 0.991818 O\n0.623100 0.619337 0.487992 O\n0.623414 0.618326 0.989937 O\n0.138619 0.378582 0.015404 O\n0.131726 0.377351 0.503341 O\n0.137453 0.881158 0.012572 O\n0.135325 0.879216 0.505552 O\n0.641122 0.378979 0.014935 O\n0.634478 0.381055 0.507142 O\n0.634047 0.877894 0.012849 O\n0.629806 0.873066 0.505768 O\n0.371098 0.115031 0.485308 O\n0.372736 0.120214 0.993299 O\n0.374493 0.619788 0.487104 O\n0.376888 0.627250 0.993566 O\n0.871048 0.116088 0.488668 O\n0.874627 0.119355 0.988909 O\n0.871006 0.617471 0.486710 O\n0.872319 0.615785 0.987708 O\n0.388346 0.385613 0.017061 O\n0.381914 0.377725 0.502883 O\n0.383687 0.882192 0.012512 O\n0.385651 0.880949 0.510348 O\n0.886104 0.379673 0.013699 O\n0.879077 0.383404 0.506812 O\n0.886706 0.883523 0.013943 O\n0.880228 0.875690 0.502689 O\n0.084773 0.095199 0.134070 O\n0.075697 0.078890 0.634104 O\n0.081651 0.596232 0.131890 O\n0.071549 0.585471 0.633096 O\n0.580889 0.096050 0.132983 O\n0.575093 0.084215 0.629147 O\n0.580194 0.594297 0.134224 O\n0.576698 0.589215 0.633321 O\n0.445011 0.408741 0.365344 O\n0.447878 0.412526 0.870238 O\n0.443326 0.905840 0.365059 O\n0.451305 0.910610 0.867383 O\n0.942460 0.413807 0.362308 O\n0.948159 0.404248 0.868943 O\n0.944499 0.909909 0.363894 O\n0.946223 0.904673 0.867362 O\n0.329477 0.291437 0.137447 O\n0.325636 0.293120 0.631444 O\n0.329997 0.792203 0.134714 O\n0.324456 0.795141 0.630960 O\n0.829950 0.290478 0.133839 O\n0.820460 0.298514 0.631745 O\n0.828046 0.785355 0.134074 O\n0.821752 0.793761 0.632392 O\n0.191079 0.204870 0.363319 O\n0.193825 0.205902 0.867152 O\n0.199344 0.712799 0.369142 O\n0.196498 0.710983 0.868394 O\n0.690180 0.211235 0.367714 O\n0.695866 0.211921 0.869206 O\n0.692335 0.707218 0.365341 O\n0.698815 0.714301 0.867358 O\n0.422301 0.070173 0.249822 O\n0.424182 0.064350 0.742479 O\n0.425704 0.572946 0.250050 O\n0.438533 0.578782 0.757711 O\n0.929043 0.060764 0.240263 O\n0.932865 0.068945 0.757500 O\n0.922726 0.571622 0.249372 O\n0.926871 0.579102 0.751539 O\n0.177521 0.422378 0.250242 O\n0.186027 0.441683 0.750036 O\n0.175546 0.924170 0.249064 O\n0.186076 0.931454 0.758918 O\n0.674123 0.424910 0.249733 O\n0.682362 0.439170 0.758985 O\n0.679479 0.925513 0.250202 O\n0.677015 0.920968 0.750580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.131805114531731,
"density_atomic": 0.07616339262740532,
"volume": 1890.6720805420834,
"volume_molar": 7.906870416685058,
"formula_full": "Sr8 Ca24 Mn28 Fe4 O80",
"formula_reduced": "Sr2Ca6Mn7FeO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1111.87047973,
"energy_per_atom": -7.721322775902777,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.18247973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6899054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.619000Z",
"spacegroup": 1
},
{
"id": "mp-1076184",
"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
"energy_per_atom": -7.766301194652779,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1010.01137203,
"band_gap": 0.0,
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"total_magnetization": 127.7812452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
},
{
"id": "mp-1247589",
"created_at": "2022-09-04T14:48:20.520182Z",
"structure_string": "Sr8 Ca24 Mn32 O84\n1.0\n11.057508 -0.045478 -0.112527\n-0.059150 15.620185 -0.034663\n-0.109488 -0.022794 11.003377\nSr Ca Mn O\n8 24 32 84\ndirect\n0.999238 0.113304 0.502178 Sr\n0.999388 0.112692 0.000939 Sr\n0.508310 0.386514 0.989406 Sr\n0.503229 0.382659 0.507673 Sr\n0.236930 0.386350 0.243781 Sr\n0.242563 0.396033 0.764404 Sr\n0.232296 0.116787 0.249141 Sr\n0.230627 0.111815 0.750641 Sr\n0.004241 0.622264 0.510412 Ca\n0.011822 0.619865 0.993094 Ca\n0.544212 0.126014 0.475945 Ca\n0.543301 0.129392 0.983189 Ca\n0.529628 0.629108 0.513055 Ca\n0.533437 0.622413 0.974780 Ca\n0.516967 0.858300 0.986362 Ca\n0.491412 0.866086 0.509354 Ca\n0.964037 0.387892 0.001429 Ca\n0.961649 0.387614 0.499895 Ca\n0.957844 0.881234 0.998646 Ca\n0.966819 0.872569 0.511756 Ca\n0.226647 0.886751 0.269256 Ca\n0.216326 0.870563 0.736744 Ca\n0.767765 0.381763 0.254918 Ca\n0.748946 0.388892 0.756586 Ca\n0.764741 0.869655 0.256061 Ca\n0.743171 0.866206 0.752448 Ca\n0.236519 0.625964 0.260110 Ca\n0.268732 0.629089 0.737437 Ca\n0.779221 0.118786 0.250381 Ca\n0.778960 0.121337 0.749543 Ca\n0.780846 0.620223 0.252592 Ca\n0.770568 0.622611 0.756647 Ca\n0.991880 0.992653 0.253620 Mn\n0.990696 0.991521 0.753411 Mn\n0.002370 0.502539 0.248900 Mn\n0.998144 0.502116 0.752265 Mn\n0.508483 0.980289 0.230497 Mn\n0.509588 0.988495 0.732156 Mn\n0.506893 0.495288 0.242435 Mn\n0.499152 0.504464 0.747266 Mn\n0.245534 0.991477 0.017216 Mn\n0.242921 0.996622 0.515111 Mn\n0.251419 0.515800 0.007227 Mn\n0.236395 0.498874 0.507796 Mn\n0.740197 0.999618 0.994481 Mn\n0.742859 0.996591 0.494745 Mn\n0.752463 0.505102 0.001766 Mn\n0.746569 0.503818 0.502680 Mn\n0.267689 0.239255 0.964120 Mn\n0.266725 0.245589 0.465366 Mn\n0.259959 0.752857 0.974422 Mn\n0.247479 0.750726 0.497101 Mn\n0.754584 0.249605 0.005131 Mn\n0.754491 0.249416 0.505409 Mn\n0.754784 0.746301 0.000438 Mn\n0.752134 0.745719 0.505246 Mn\n0.990289 0.253203 0.260450 Mn\n0.990228 0.256278 0.763849 Mn\n0.996312 0.749560 0.262862 Mn\n0.996395 0.749426 0.748563 Mn\n0.523183 0.256765 0.255854 Mn\n0.521999 0.252976 0.752148 Mn\n0.520917 0.748372 0.264217 Mn\n0.503531 0.748071 0.747816 Mn\n0.097483 0.771466 0.606596 O\n0.588110 0.254447 0.097862 O\n0.589476 0.247742 0.595048 O\n0.597393 0.753870 0.109877 O\n0.601652 0.762464 0.603455 O\n0.406589 0.204904 0.354648 O\n0.406151 0.205206 0.858794 O\n0.405305 0.699395 0.363463 O\n0.410760 0.731159 0.899224 O\n0.900319 0.244246 0.415634 O\n0.901435 0.242603 0.918036 O\n0.892154 0.729713 0.405843 O\n0.898855 0.732985 0.901320 O\n0.150439 0.249473 0.322813 O\n0.153822 0.249494 0.829917 O\n0.158208 0.749889 0.333696 O\n0.146400 0.739308 0.844974 O\n0.657328 0.221772 0.349905 O\n0.658897 0.225379 0.854135 O\n0.657085 0.717975 0.355872 O\n0.650598 0.728388 0.855647 O\n0.355679 0.764308 0.645115 O\n0.851653 0.269986 0.151816 O\n0.853620 0.274857 0.652279 O\n0.866183 0.770538 0.139768 O\n0.851128 0.769529 0.646300 O\n0.360868 0.519376 0.160069 O\n0.363042 0.500568 0.627866 O\n0.350723 0.996988 0.169129 O\n0.351850 0.989403 0.663407 O\n0.860190 0.486946 0.143306 O\n0.859346 0.481725 0.641393 O\n0.847267 0.980611 0.137874 O\n0.845150 0.978700 0.638340 O\n0.143224 0.005723 0.370728 O\n0.148808 0.995073 0.871700 O\n0.147140 0.510378 0.354366 O\n0.144651 0.526872 0.859108 O\n0.630024 0.023993 0.339646 O\n0.627828 0.032639 0.842041 O\n0.617795 0.524237 0.370146 O\n0.641393 0.515344 0.861977 O\n0.387468 0.516696 0.895457 O\n0.879614 0.010523 0.385234 O\n0.879277 0.009125 0.888258 O\n0.888973 0.518225 0.387354 O\n0.890212 0.515919 0.893966 O\n0.107334 0.483391 0.104002 O\n0.097594 0.479274 0.614238 O\n0.098203 0.973589 0.121939 O\n0.098381 0.978659 0.621913 O\n0.614419 0.499307 0.109728 O\n0.615077 0.491376 0.618228 O\n0.584990 0.992876 0.076816 O\n0.587770 0.994884 0.577745 O\n0.993529 0.379054 0.280557 O\n0.003542 0.380220 0.792039 O\n0.992814 0.870377 0.292797 O\n0.993768 0.869732 0.789083 O\n0.473043 0.376780 0.275009 O\n0.487662 0.374226 0.758746 O\n0.480834 0.868914 0.293790 O\n0.520160 0.871984 0.780503 O\n0.492154 0.627747 0.722831 O\n0.996407 0.128262 0.227537 O\n0.996594 0.129629 0.732157 O\n0.004999 0.628181 0.216133 O\n0.985785 0.625299 0.717921 O\n0.244007 0.124473 0.020419 O\n0.244919 0.125875 0.527300 O\n0.224461 0.652120 0.051723 O\n0.224325 0.626658 0.521341 O\n0.750146 0.124180 0.036335 O\n0.753738 0.122267 0.533179 O\n0.751430 0.626521 0.036560 O\n0.747479 0.625770 0.543990 O\n0.272146 0.371473 0.488272 O\n0.283274 0.352714 0.008415 O\n0.281403 0.878367 0.472790 O\n0.294089 0.871032 0.001114 O\n0.741959 0.378028 0.467732 O\n0.746929 0.377064 0.973994 O\n0.742536 0.871158 0.463913 O\n0.739586 0.872836 0.968063 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.163677388842942,
"density_atomic": 0.07788343568586206,
"volume": 1900.275696580062,
"volume_molar": 7.732248464602827,
"formula_full": "Sr8 Ca24 Mn32 O84",
"formula_reduced": "Sr2Ca6Mn8O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1141.61260309,
"energy_per_atom": -7.713598669527027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1030.52860309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0001516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.651000Z",
"spacegroup": 1
},
{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
"structure_string": "Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.46812816707555,
"density_atomic": 0.08579148211560933,
"volume": 1818.3623379973824,
"volume_molar": 7.019508943655726,
"formula_full": "Sr8 Ca24 Mn32 O92",
"formula_reduced": "Sr2Ca6Mn8O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1197.87381413,
"energy_per_atom": -7.6786782957051285,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1081.29381413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.714000Z",
"spacegroup": 1
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
}
]
}