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{
"count": 146323,
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"results": [
{
"id": "mp-558019",
"created_at": "2022-09-04T14:40:20.359119Z",
"structure_string": "Ce24 Si16 B8 O80\n1.0\n7.221985 0.000000 0.000000\n0.000000 9.939271 0.000000\n0.000000 0.000000 23.426855\nCe Si B O\n24 16 8 80\ndirect\n0.907346 0.732173 0.817195 Ce\n0.823223 0.365163 0.336463 Ce\n0.092654 0.767827 0.317195 Ce\n0.676777 0.865163 0.663537 Ce\n0.092654 0.267827 0.182805 Ce\n0.676777 0.365163 0.836463 Ce\n0.137382 0.990782 0.572152 Ce\n0.407346 0.767827 0.817195 Ce\n0.823223 0.865163 0.163537 Ce\n0.592654 0.232173 0.182805 Ce\n0.176777 0.634837 0.663537 Ce\n0.407346 0.267827 0.682805 Ce\n0.362618 0.990782 0.072152 Ce\n0.323223 0.634837 0.163537 Ce\n0.637382 0.009218 0.927848 Ce\n0.907346 0.232173 0.682805 Ce\n0.637382 0.509218 0.572152 Ce\n0.137382 0.490782 0.927848 Ce\n0.176777 0.134837 0.836463 Ce\n0.862618 0.009218 0.427848 Ce\n0.862618 0.509218 0.072152 Ce\n0.362618 0.490782 0.427848 Ce\n0.592654 0.732173 0.317195 Ce\n0.323223 0.134837 0.336463 Ce\n0.142720 0.876250 0.921478 Si\n0.685683 0.561351 0.720564 Si\n0.857280 0.123750 0.078522 Si\n0.814317 0.061351 0.279436 Si\n0.142720 0.376250 0.578522 Si\n0.314317 0.938649 0.220564 Si\n0.857280 0.623750 0.421478 Si\n0.814317 0.561351 0.220564 Si\n0.642720 0.623750 0.921478 Si\n0.314317 0.438649 0.279436 Si\n0.357280 0.376250 0.078522 Si\n0.185683 0.938649 0.720564 Si\n0.642720 0.123750 0.578522 Si\n0.185683 0.438649 0.779436 Si\n0.357280 0.876250 0.421478 Si\n0.685683 0.061351 0.779436 Si\n0.657511 0.256208 0.472449 B\n0.342489 0.243792 0.972449 B\n0.157511 0.743792 0.027551 B\n0.342489 0.743792 0.527551 B\n0.842489 0.756208 0.527551 B\n0.157511 0.243792 0.472449 B\n0.842489 0.256208 0.972449 B\n0.657511 0.756208 0.027551 B\n0.537145 0.108013 0.828219 O\n0.294548 0.103907 0.221161 O\n0.337350 0.860411 0.491945 O\n0.037712 0.038389 0.099251 O\n0.037145 0.891987 0.671781 O\n0.794548 0.396093 0.221161 O\n0.824799 0.548374 0.894207 O\n0.962288 0.961611 0.900749 O\n0.735513 0.738678 0.080414 O\n0.037712 0.538389 0.400749 O\n0.162650 0.360411 0.508055 O\n0.127549 0.346429 0.289338 O\n0.354234 0.726615 0.390443 O\n0.372451 0.846429 0.710662 O\n0.764487 0.738678 0.580414 O\n0.630497 0.097866 0.712499 O\n0.854234 0.773385 0.390443 O\n0.264487 0.761322 0.580414 O\n0.205452 0.103907 0.721161 O\n0.462288 0.538389 0.900749 O\n0.537712 0.461611 0.099251 O\n0.162650 0.860411 0.991945 O\n0.794548 0.896092 0.278839 O\n0.462288 0.038389 0.599251 O\n0.369503 0.402134 0.212499 O\n0.579902 0.872225 0.008605 O\n0.420098 0.627775 0.508605 O\n0.372451 0.346429 0.789338 O\n0.145766 0.726615 0.890443 O\n0.735513 0.238678 0.419586 O\n0.630497 0.597866 0.787501 O\n0.537712 0.961611 0.400749 O\n0.462855 0.891987 0.171781 O\n0.645766 0.773385 0.890443 O\n0.962855 0.108013 0.328219 O\n0.962288 0.461611 0.599251 O\n0.824799 0.048374 0.605793 O\n0.920098 0.372225 0.991395 O\n0.145766 0.226615 0.609557 O\n0.869503 0.097866 0.212499 O\n0.872451 0.653571 0.710662 O\n0.294548 0.603908 0.278839 O\n0.675201 0.048374 0.105793 O\n0.354234 0.226615 0.109557 O\n0.872451 0.153571 0.789338 O\n0.705452 0.396093 0.721161 O\n0.920098 0.872225 0.508605 O\n0.175201 0.951626 0.394207 O\n0.675201 0.548374 0.394207 O\n0.645766 0.273385 0.609557 O\n0.962855 0.608013 0.171781 O\n0.130497 0.402134 0.712499 O\n0.235513 0.261322 0.419586 O\n0.764487 0.238678 0.919586 O\n0.420098 0.127775 0.991395 O\n0.264487 0.261322 0.919586 O\n0.854234 0.273385 0.109557 O\n0.369503 0.902134 0.287501 O\n0.705452 0.896092 0.778839 O\n0.037145 0.391987 0.828219 O\n0.579902 0.372225 0.491395 O\n0.462855 0.391987 0.328219 O\n0.324799 0.451626 0.605793 O\n0.837350 0.139589 0.008055 O\n0.079902 0.127775 0.491395 O\n0.130497 0.902134 0.787501 O\n0.537145 0.608013 0.671781 O\n0.869503 0.597866 0.287501 O\n0.205452 0.603908 0.778839 O\n0.662650 0.139589 0.508055 O\n0.175201 0.451626 0.105793 O\n0.627549 0.653571 0.210662 O\n0.127549 0.846429 0.210662 O\n0.337350 0.360411 0.008055 O\n0.235513 0.761322 0.080414 O\n0.627549 0.153571 0.289338 O\n0.324799 0.951626 0.894207 O\n0.837350 0.639589 0.491945 O\n0.662650 0.639589 0.991945 O\n0.079902 0.627775 0.008605 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Ce",
"Si",
"B",
"O"
],
"chemical_system": "B-Ce-O-Si",
"density": 5.11370522545375,
"density_atomic": 0.07611756136580078,
"volume": 1681.6093120070675,
"volume_molar": 7.91163123455728,
"formula_full": "Ce24 Si16 B8 O80",
"formula_reduced": "Ce3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1127.49658785,
"energy_per_atom": -8.808567092578125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1072.53658785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9991667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.464000Z",
"spacegroup": 61
},
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
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"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
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"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
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"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1076192",
"created_at": "2022-09-04T14:41:51.178810Z",
"structure_string": "Sr20 Ca12 Ti4 Mn28 O80\n1.0\n-0.001130 -0.013616 11.058226\n11.204486 0.005837 -0.001099\n-5.592762 15.846415 -5.546970\nSr Ca Ti Mn O\n20 12 4 28 80\ndirect\n0.307906 0.058271 0.607908 Sr\n0.309457 0.559016 0.608389 Sr\n0.807423 0.058832 0.608217 Sr\n0.807634 0.558619 0.609718 Sr\n0.197495 0.438848 0.388456 Sr\n0.199304 0.440219 0.891338 Sr\n0.697847 0.439260 0.388550 Sr\n0.698521 0.940919 0.387622 Sr\n0.699818 0.941230 0.890512 Sr\n0.059180 0.298830 0.608613 Sr\n0.059907 0.800930 0.609538 Sr\n0.559158 0.302267 0.610233 Sr\n0.558927 0.800016 0.609141 Sr\n0.448190 0.199185 0.388561 Sr\n0.448603 0.205081 0.891065 Sr\n0.446837 0.700158 0.388423 Sr\n0.443465 0.695755 0.890309 Sr\n0.947961 0.195828 0.387288 Sr\n0.947733 0.202927 0.890081 Sr\n0.949751 0.699793 0.388038 Sr\n0.305650 0.065832 0.108397 Ca\n0.309661 0.565865 0.107249 Ca\n0.804426 0.067737 0.108961 Ca\n0.801000 0.561280 0.108868 Ca\n0.198384 0.937112 0.393672 Ca\n0.195686 0.937330 0.892346 Ca\n0.697404 0.434630 0.893883 Ca\n0.054921 0.292404 0.109119 Ca\n0.059925 0.795953 0.110073 Ca\n0.554122 0.294698 0.107823 Ca\n0.549496 0.793077 0.109704 Ca\n0.952582 0.706320 0.894822 Ca\n0.009123 0.001386 0.004146 Ti\n0.007622 0.505588 0.006276 Ti\n0.503058 0.000144 0.000500 Ti\n0.756046 0.749192 0.003501 Ti\n0.003682 0.997300 0.496828 Mn\n0.003024 0.499482 0.498875 Mn\n0.502744 0.999743 0.498112 Mn\n0.506572 0.500334 0.003724 Mn\n0.504592 0.501045 0.499980 Mn\n0.255541 0.251549 0.003509 Mn\n0.252598 0.247744 0.496416 Mn\n0.255971 0.753476 0.003961 Mn\n0.254247 0.749753 0.498722 Mn\n0.757589 0.252759 0.004382 Mn\n0.753719 0.249676 0.499111 Mn\n0.754502 0.749202 0.499889 Mn\n0.107106 0.090525 0.246162 Mn\n0.111119 0.094216 0.750824 Mn\n0.109730 0.596963 0.246209 Mn\n0.108569 0.599880 0.751443 Mn\n0.605484 0.091205 0.242781 Mn\n0.610686 0.099814 0.749396 Mn\n0.608170 0.592160 0.246447 Mn\n0.619988 0.597630 0.754877 Mn\n0.356427 0.402195 0.246463 Mn\n0.364128 0.403726 0.749923 Mn\n0.353689 0.905271 0.249261 Mn\n0.362620 0.904078 0.752611 Mn\n0.858907 0.402126 0.247030 Mn\n0.861398 0.409510 0.757553 Mn\n0.860524 0.900812 0.243915 Mn\n0.868176 0.902189 0.752609 Mn\n0.125914 0.118766 0.491785 O\n0.126697 0.119095 0.991123 O\n0.124281 0.621614 0.493007 O\n0.121271 0.626022 0.990244 O\n0.625471 0.124028 0.494816 O\n0.626838 0.121686 0.996437 O\n0.624578 0.622472 0.492820 O\n0.633032 0.623120 0.991868 O\n0.134286 0.383534 0.014945 O\n0.130297 0.375375 0.503819 O\n0.137473 0.882695 0.014392 O\n0.131291 0.877481 0.503849 O\n0.640145 0.376849 0.014228 O\n0.629624 0.376040 0.502472 O\n0.640067 0.880030 0.017150 O\n0.629366 0.876583 0.502991 O\n0.371809 0.116815 0.490032 O\n0.374652 0.115108 0.992839 O\n0.374953 0.620534 0.492290 O\n0.373473 0.627391 0.998301 O\n0.876740 0.121112 0.494935 O\n0.879449 0.120535 0.995103 O\n0.874710 0.621415 0.493344 O\n0.876441 0.618064 0.987125 O\n0.383232 0.378753 0.014915 O\n0.380810 0.377381 0.503607 O\n0.388203 0.885002 0.016191 O\n0.379701 0.878748 0.503413 O\n0.886130 0.388224 0.013825 O\n0.880465 0.377535 0.503485 O\n0.891662 0.885238 0.015793 O\n0.880888 0.877293 0.503089 O\n0.084155 0.090815 0.128492 O\n0.077046 0.078874 0.635228 O\n0.076926 0.596426 0.126099 O\n0.071125 0.581750 0.635976 O\n0.577341 0.092046 0.129707 O\n0.572309 0.082454 0.634088 O\n0.585494 0.598000 0.137443 O\n0.577135 0.580834 0.633806 O\n0.436284 0.420697 0.361882 O\n0.444787 0.416624 0.865222 O\n0.438787 0.921590 0.363584 O\n0.451859 0.915613 0.877520 O\n0.935380 0.420250 0.362575 O\n0.947788 0.416923 0.872848 O\n0.943912 0.919317 0.365768 O\n0.951080 0.910812 0.875157 O\n0.334770 0.286073 0.139341 O\n0.324562 0.301503 0.635360 O\n0.328088 0.790288 0.141024 O\n0.321097 0.800536 0.630930 O\n0.840818 0.288432 0.139675 O\n0.826063 0.312245 0.643412 O\n0.837059 0.778645 0.125870 O\n0.824282 0.802508 0.633681 O\n0.184755 0.195509 0.362899 O\n0.189458 0.203742 0.862025 O\n0.190206 0.705800 0.367049 O\n0.191639 0.712750 0.862957 O\n0.682859 0.187579 0.356888 O\n0.691166 0.208362 0.862765 O\n0.685511 0.691512 0.361100 O\n0.705788 0.713851 0.876197 O\n0.423332 0.063483 0.240144 O\n0.437527 0.071379 0.752239 O\n0.428978 0.563278 0.239697 O\n0.437799 0.564067 0.751571 O\n0.924203 0.069070 0.239032 O\n0.937010 0.070975 0.751413 O\n0.924060 0.559669 0.239864 O\n0.935813 0.576825 0.760181 O\n0.179881 0.422471 0.240066 O\n0.186937 0.439546 0.752386 O\n0.176035 0.919390 0.248593 O\n0.184004 0.934983 0.759935 O\n0.675396 0.422816 0.240021 O\n0.687694 0.426916 0.760569 O\n0.673727 0.927257 0.238759 O\n0.690403 0.942083 0.752375 O\n",
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{
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{
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{
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"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
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"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
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"energy": -1129.45841763,
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"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
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"elements": [
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"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
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"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.54997389,
"energy_per_atom": -7.851041485347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.88597389,
"band_gap": 0.1164999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
}
]
}