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{
"id": "mp-554190",
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"elements": [
"Ca",
"Zr",
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],
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"formula_full": "Ca8 Zr32 O72",
"formula_reduced": "CaZr4O9",
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"energy": -1067.02182471,
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"updated_at": "2021-11-28T01:37:16.653000Z",
"spacegroup": 15
},
{
"id": "mp-1076409",
"created_at": "2022-09-04T14:39:24.069657Z",
"structure_string": "Sr32 Mn4 Fe28 O80\n1.0\n-0.000973 0.000000 11.208160\n11.469633 0.000000 -0.001008\n-5.734330 15.843170 -5.603576\nSr Mn Fe O\n32 4 28 80\ndirect\n0.306366 0.063331 0.109157 Sr\n0.305932 0.061530 0.608881 Sr\n0.306356 0.563510 0.108827 Sr\n0.306494 0.559543 0.608288 Sr\n0.806163 0.063437 0.109206 Sr\n0.806438 0.063683 0.608810 Sr\n0.805851 0.563542 0.108775 Sr\n0.807059 0.561894 0.608406 Sr\n0.197137 0.436174 0.391015 Sr\n0.197133 0.437910 0.890495 Sr\n0.197205 0.936894 0.390955 Sr\n0.197624 0.937816 0.892077 Sr\n0.697166 0.436316 0.391067 Sr\n0.697997 0.438713 0.890352 Sr\n0.697258 0.936751 0.390972 Sr\n0.698874 0.938631 0.892542 Sr\n0.056286 0.295779 0.109028 Sr\n0.056638 0.297416 0.609505 Sr\n0.056099 0.795249 0.108933 Sr\n0.055547 0.795739 0.607923 Sr\n0.556250 0.295939 0.109045 Sr\n0.557646 0.298361 0.609648 Sr\n0.556122 0.795158 0.108985 Sr\n0.556331 0.796088 0.607458 Sr\n0.447075 0.204766 0.391225 Sr\n0.447051 0.202649 0.891119 Sr\n0.446957 0.704231 0.390794 Sr\n0.448206 0.701255 0.891712 Sr\n0.947529 0.204683 0.391173 Sr\n0.947627 0.204872 0.891190 Sr\n0.947209 0.704174 0.390843 Sr\n0.948653 0.703488 0.891594 Sr\n0.111453 0.595869 0.750000 Mn\n0.610410 0.598970 0.750000 Mn\n0.361962 0.404226 0.750000 Mn\n0.360894 0.902419 0.750000 Mn\n0.004490 0.000037 0.000375 Fe\n0.004028 0.000191 0.499612 Fe\n0.004093 0.499592 0.999493 Fe\n0.004416 0.500066 0.500792 Fe\n0.503762 0.000131 0.000013 Fe\n0.504066 0.000494 0.499859 Fe\n0.503246 0.499085 0.998600 Fe\n0.504346 0.500231 0.500997 Fe\n0.254416 0.250579 0.000388 Fe\n0.254647 0.250485 0.501400 Fe\n0.253624 0.749274 0.999208 Fe\n0.253750 0.750119 0.499987 Fe\n0.754206 0.250635 0.000141 Fe\n0.754600 0.250099 0.500507 Fe\n0.753350 0.749234 0.999003 Fe\n0.754115 0.749662 0.499625 Fe\n0.107755 0.090648 0.249913 Fe\n0.108741 0.087615 0.750000 Fe\n0.107785 0.590683 0.250034 Fe\n0.607751 0.090649 0.249966 Fe\n0.609450 0.090359 0.750000 Fe\n0.607842 0.590735 0.250087 Fe\n0.357784 0.409338 0.249997 Fe\n0.357802 0.909338 0.250029 Fe\n0.857772 0.409309 0.249971 Fe\n0.859551 0.411073 0.750000 Fe\n0.857787 0.909340 0.250003 Fe\n0.858409 0.909352 0.750000 Fe\n0.123742 0.120673 0.490560 O\n0.124074 0.121466 0.990805 O\n0.124001 0.621671 0.491210 O\n0.124169 0.621487 0.991907 O\n0.624281 0.121402 0.491074 O\n0.624823 0.122256 0.991359 O\n0.624140 0.622145 0.491654 O\n0.624937 0.622479 0.992579 O\n0.133119 0.378109 0.009006 O\n0.132330 0.377659 0.507492 O\n0.133105 0.879068 0.009385 O\n0.132527 0.878774 0.508462 O\n0.632956 0.377917 0.008614 O\n0.633162 0.377491 0.508254 O\n0.632535 0.879000 0.008589 O\n0.633318 0.878400 0.509178 O\n0.374342 0.119303 0.491386 O\n0.374065 0.120312 0.991538 O\n0.373947 0.620412 0.491411 O\n0.374839 0.620167 0.992508 O\n0.874113 0.119103 0.490994 O\n0.874140 0.119222 0.990822 O\n0.873721 0.619683 0.490615 O\n0.874908 0.619237 0.991746 O\n0.383182 0.380113 0.009440 O\n0.382358 0.379899 0.507421 O\n0.382791 0.880461 0.008790 O\n0.383464 0.880897 0.508641 O\n0.883207 0.380327 0.008926 O\n0.882263 0.379580 0.508093 O\n0.882486 0.880491 0.008346 O\n0.883268 0.880661 0.509195 O\n0.081082 0.095791 0.140101 O\n0.082236 0.095532 0.640996 O\n0.081644 0.595949 0.140699 O\n0.075234 0.585872 0.635086 O\n0.581299 0.095991 0.140344 O\n0.581644 0.096201 0.640428 O\n0.581923 0.596217 0.141049 O\n0.574300 0.586576 0.634984 O\n0.441098 0.404199 0.359343 O\n0.440975 0.413678 0.865536 O\n0.441214 0.904114 0.359695 O\n0.438685 0.913830 0.863823 O\n0.940766 0.403933 0.359213 O\n0.942480 0.404791 0.860046 O\n0.940765 0.903891 0.359578 O\n0.940658 0.903688 0.859541 O\n0.331187 0.294313 0.140422 O\n0.325439 0.298142 0.634464 O\n0.331553 0.794720 0.140787 O\n0.324863 0.800007 0.636177 O\n0.831519 0.294419 0.140305 O\n0.832435 0.294745 0.639954 O\n0.831756 0.794856 0.140657 O\n0.831116 0.794146 0.640459 O\n0.190874 0.205167 0.358951 O\n0.191240 0.204536 0.859004 O\n0.190955 0.705647 0.359656 O\n0.190148 0.700786 0.864914 O\n0.690945 0.205250 0.359301 O\n0.691216 0.205773 0.859572 O\n0.690981 0.705690 0.359899 O\n0.689316 0.701592 0.865016 O\n0.436539 0.059984 0.250053 O\n0.441133 0.055725 0.750000 O\n0.436484 0.559948 0.249988 O\n0.440139 0.564134 0.750000 O\n0.936496 0.059960 0.250012 O\n0.936458 0.060215 0.750000 O\n0.936486 0.559931 0.249947 O\n0.933710 0.563376 0.750000 O\n0.186530 0.440108 0.250030 O\n0.190449 0.442096 0.750000 O\n0.186492 0.940024 0.249917 O\n0.183637 0.935127 0.750000 O\n0.686574 0.440107 0.250083 O\n0.691486 0.441359 0.750000 O\n0.686500 0.940078 0.249970 O\n0.686441 0.938562 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mn-O-Sr",
"density": 4.783594707635501,
"density_atomic": 0.07070279285304043,
"volume": 2036.6946507942305,
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"formula_full": "Sr32 Mn4 Fe28 O80",
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"energy": -1067.01836831,
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"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-1202499",
"created_at": "2022-09-04T14:44:15.981535Z",
"structure_string": "Ba8 Zn8 Ru40 O88\n1.0\n5.934660 -10.279132 0.000000\n5.934660 10.279132 0.000000\n0.000000 0.000000 13.945223\nBa Zn Ru O\n8 8 40 88\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.829119 0.669565 0.750000 Ba\n0.330435 0.159554 0.750000 Ba\n0.840446 0.170881 0.750000 Ba\n0.170881 0.330435 0.250000 Ba\n0.669565 0.840446 0.250000 Ba\n0.159554 0.829119 0.250000 Ba\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.158204 0.827192 0.750000 Zn\n0.172808 0.331012 0.750000 Zn\n0.668988 0.841796 0.750000 Zn\n0.841796 0.172808 0.250000 Zn\n0.827192 0.668988 0.250000 Zn\n0.331012 0.158204 0.250000 Zn\n0.000000 0.000000 0.648707 Ru\n0.000000 0.000000 0.148707 Ru\n0.000000 0.000000 0.351293 Ru\n0.000000 0.000000 0.851293 Ru\n0.972333 0.732533 0.501221 Ru\n0.267467 0.239799 0.501221 Ru\n0.760201 0.027667 0.501221 Ru\n0.027667 0.267467 0.001221 Ru\n0.732533 0.760201 0.001221 Ru\n0.239799 0.972333 0.001221 Ru\n0.027667 0.267467 0.498779 Ru\n0.732533 0.760201 0.498779 Ru\n0.239799 0.972333 0.498779 Ru\n0.972333 0.732533 0.998779 Ru\n0.267467 0.239799 0.998779 Ru\n0.760201 0.027667 0.998779 Ru\n0.504433 0.505449 0.651247 Ru\n0.494551 0.998984 0.651247 Ru\n0.001016 0.495567 0.651247 Ru\n0.495567 0.494551 0.151247 Ru\n0.505449 0.001016 0.151247 Ru\n0.998984 0.504433 0.151247 Ru\n0.495567 0.494551 0.348753 Ru\n0.505449 0.001016 0.348753 Ru\n0.998984 0.504433 0.348753 Ru\n0.504433 0.505449 0.848753 Ru\n0.494551 0.998984 0.848753 Ru\n0.001016 0.495567 0.848753 Ru\n0.754528 0.509799 0.499204 Ru\n0.490201 0.244728 0.499204 Ru\n0.755272 0.245472 0.499204 Ru\n0.245472 0.490201 0.999204 Ru\n0.509799 0.755272 0.999204 Ru\n0.244728 0.754528 0.999204 Ru\n0.245472 0.490201 0.500796 Ru\n0.509799 0.755272 0.500796 Ru\n0.244728 0.754528 0.500796 Ru\n0.754528 0.509799 0.000796 Ru\n0.490201 0.244728 0.000796 Ru\n0.755272 0.245472 0.000796 Ru\n0.897245 0.828744 0.577110 O\n0.171256 0.068501 0.577110 O\n0.931499 0.102755 0.577110 O\n0.102755 0.171256 0.077110 O\n0.828744 0.931499 0.077110 O\n0.068501 0.897245 0.077110 O\n0.102755 0.171256 0.422890 O\n0.828744 0.931499 0.422890 O\n0.068501 0.897245 0.422890 O\n0.897245 0.828744 0.922890 O\n0.171256 0.068501 0.922890 O\n0.931499 0.102755 0.922890 O\n0.416278 0.830111 0.576482 O\n0.169889 0.586167 0.576482 O\n0.413833 0.583722 0.576482 O\n0.583722 0.169889 0.076482 O\n0.830111 0.413833 0.076482 O\n0.586167 0.416278 0.076482 O\n0.583722 0.169889 0.423518 O\n0.830111 0.413833 0.423518 O\n0.586167 0.416278 0.423518 O\n0.416278 0.830111 0.923518 O\n0.169889 0.586167 0.923518 O\n0.413833 0.583722 0.923518 O\n0.423493 0.331498 0.589063 O\n0.668502 0.091995 0.589063 O\n0.908005 0.576507 0.589063 O\n0.576507 0.668502 0.089063 O\n0.331498 0.908005 0.089063 O\n0.091995 0.423493 0.089063 O\n0.576507 0.668502 0.410937 O\n0.331498 0.908005 0.410937 O\n0.091995 0.423493 0.410937 O\n0.423493 0.331498 0.910937 O\n0.668502 0.091995 0.910937 O\n0.908005 0.576507 0.910937 O\n0.926410 0.334976 0.572394 O\n0.665024 0.591433 0.572394 O\n0.408567 0.073590 0.572394 O\n0.073590 0.665024 0.072394 O\n0.334976 0.408567 0.072394 O\n0.591433 0.926410 0.072394 O\n0.073590 0.665024 0.427606 O\n0.334976 0.408567 0.427606 O\n0.591433 0.926410 0.427606 O\n0.926410 0.334976 0.927606 O\n0.665024 0.591433 0.927606 O\n0.408567 0.073590 0.927606 O\n0.060450 0.916234 0.750000 O\n0.083766 0.144216 0.750000 O\n0.855784 0.939550 0.750000 O\n0.939550 0.083766 0.250000 O\n0.916234 0.855784 0.250000 O\n0.144216 0.060450 0.250000 O\n0.586778 0.439928 0.750000 O\n0.560072 0.146850 0.750000 O\n0.853150 0.413222 0.750000 O\n0.413222 0.560072 0.250000 O\n0.439928 0.853150 0.250000 O\n0.146850 0.586778 0.250000 O\n0.570178 0.929387 0.750000 O\n0.070613 0.640790 0.750000 O\n0.359210 0.429822 0.750000 O\n0.429822 0.070613 0.250000 O\n0.929387 0.359210 0.250000 O\n0.640790 0.570178 0.250000 O\n0.344375 0.919609 0.750000 O\n0.080391 0.424766 0.750000 O\n0.575234 0.655625 0.750000 O\n0.655625 0.080391 0.250000 O\n0.919609 0.575234 0.250000 O\n0.424766 0.344375 0.250000 O\n0.666667 0.333333 0.928336 O\n0.333333 0.666667 0.428336 O\n0.333333 0.666667 0.071664 O\n0.666667 0.333333 0.571664 O\n0.140504 0.812481 0.917265 O\n0.187519 0.328023 0.917265 O\n0.671977 0.859496 0.917265 O\n0.859496 0.187519 0.417265 O\n0.812481 0.671977 0.417265 O\n0.328023 0.140504 0.417265 O\n0.859496 0.187519 0.082735 O\n0.812481 0.671977 0.082735 O\n0.328023 0.140504 0.082735 O\n0.140504 0.812481 0.582735 O\n0.187519 0.328023 0.582735 O\n0.671977 0.859496 0.582735 O\n",
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"elements": [
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],
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"density": 6.902757401244381,
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"formula_full": "Ba8 Zn8 Ru40 O88",
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"nsites": 192,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
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"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
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"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
"nsites": 144,
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"elements": [
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"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
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"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:45:58.961446Z",
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{
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{
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"id": "mp-1197440",
"created_at": "2022-09-04T14:39:35.599036Z",
"structure_string": "Sr8 Zn8 Ru40 O88\n1.0\n5.935919 -10.281312 0.000000\n5.935919 10.281312 0.000000\n0.000000 0.000000 13.542472\nSr Zn Ru O\n8 8 40 88\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.822659 0.676668 0.750000 Sr\n0.323332 0.145991 0.750000 Sr\n0.854009 0.177341 0.750000 Sr\n0.177341 0.323332 0.250000 Sr\n0.676668 0.854009 0.250000 Sr\n0.145991 0.822659 0.250000 Sr\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.150602 0.822594 0.750000 Zn\n0.177406 0.328008 0.750000 Zn\n0.671992 0.849398 0.750000 Zn\n0.849398 0.177406 0.250000 Zn\n0.822594 0.671992 0.250000 Zn\n0.328008 0.150602 0.250000 Zn\n0.000000 0.000000 0.647848 Ru\n0.000000 0.000000 0.147848 Ru\n0.000000 0.000000 0.352152 Ru\n0.000000 0.000000 0.852152 Ru\n0.969499 0.729652 0.504642 Ru\n0.270348 0.239847 0.504642 Ru\n0.760153 0.030501 0.504642 Ru\n0.030501 0.270348 0.004642 Ru\n0.729652 0.760153 0.004642 Ru\n0.239847 0.969499 0.004642 Ru\n0.030501 0.270348 0.495358 Ru\n0.729652 0.760153 0.495358 Ru\n0.239847 0.969499 0.495358 Ru\n0.969499 0.729652 0.995358 Ru\n0.270348 0.239847 0.995358 Ru\n0.760153 0.030501 0.995358 Ru\n0.508060 0.509768 0.655911 Ru\n0.490232 0.998292 0.655911 Ru\n0.001708 0.491940 0.655911 Ru\n0.491940 0.490232 0.155911 Ru\n0.509768 0.001708 0.155911 Ru\n0.998292 0.508060 0.155911 Ru\n0.491940 0.490232 0.344089 Ru\n0.509768 0.001708 0.344089 Ru\n0.998292 0.508060 0.344089 Ru\n0.508060 0.509768 0.844089 Ru\n0.490232 0.998292 0.844089 Ru\n0.001708 0.491940 0.844089 Ru\n0.754316 0.510067 0.501215 Ru\n0.489933 0.244249 0.501215 Ru\n0.755751 0.245684 0.501215 Ru\n0.245684 0.489933 0.001215 Ru\n0.510067 0.755751 0.001215 Ru\n0.244249 0.754316 0.001215 Ru\n0.245684 0.489933 0.498785 Ru\n0.510067 0.755751 0.498785 Ru\n0.244249 0.754316 0.498785 Ru\n0.754316 0.510067 0.998785 Ru\n0.489933 0.244249 0.998785 Ru\n0.755751 0.245684 0.998785 Ru\n0.891901 0.826418 0.578666 O\n0.173582 0.065483 0.578666 O\n0.934517 0.108099 0.578666 O\n0.108099 0.173582 0.078666 O\n0.826418 0.934517 0.078666 O\n0.065483 0.891901 0.078666 O\n0.108099 0.173582 0.421334 O\n0.826418 0.934517 0.421334 O\n0.065483 0.891901 0.421334 O\n0.891901 0.826418 0.921334 O\n0.173582 0.065483 0.921334 O\n0.934517 0.108099 0.921334 O\n0.415976 0.830594 0.576203 O\n0.169406 0.585382 0.576203 O\n0.414618 0.584024 0.576203 O\n0.584024 0.169406 0.076203 O\n0.830594 0.414618 0.076203 O\n0.585382 0.415976 0.076203 O\n0.584024 0.169406 0.423797 O\n0.830594 0.414618 0.423797 O\n0.585382 0.415976 0.423797 O\n0.415976 0.830594 0.923797 O\n0.169406 0.585382 0.923797 O\n0.414618 0.584024 0.923797 O\n0.421825 0.325389 0.600016 O\n0.674611 0.096436 0.600016 O\n0.903564 0.578175 0.600016 O\n0.578175 0.674611 0.100016 O\n0.325389 0.903564 0.100016 O\n0.096436 0.421825 0.100016 O\n0.578175 0.674611 0.399984 O\n0.325389 0.903564 0.399984 O\n0.096436 0.421825 0.399984 O\n0.421825 0.325389 0.899984 O\n0.674611 0.096436 0.899984 O\n0.903564 0.578175 0.899984 O\n0.930074 0.337854 0.570160 O\n0.662146 0.592221 0.570160 O\n0.407779 0.069926 0.570160 O\n0.069926 0.662146 0.070160 O\n0.337854 0.407779 0.070160 O\n0.592221 0.930074 0.070160 O\n0.069926 0.662146 0.429840 O\n0.337854 0.407779 0.429840 O\n0.592221 0.930074 0.429840 O\n0.930074 0.337854 0.929840 O\n0.662146 0.592221 0.929840 O\n0.407779 0.069926 0.929840 O\n0.046493 0.903100 0.750000 O\n0.096900 0.143393 0.750000 O\n0.856607 0.953507 0.750000 O\n0.953507 0.096900 0.250000 O\n0.903100 0.856607 0.250000 O\n0.143393 0.046493 0.250000 O\n0.613981 0.462131 0.750000 O\n0.537869 0.151850 0.750000 O\n0.848150 0.386019 0.750000 O\n0.386019 0.537869 0.250000 O\n0.462131 0.848150 0.250000 O\n0.151850 0.613981 0.250000 O\n0.548824 0.905790 0.750000 O\n0.094210 0.643033 0.750000 O\n0.356967 0.451176 0.750000 O\n0.451176 0.094210 0.250000 O\n0.905790 0.356967 0.250000 O\n0.643033 0.548824 0.250000 O\n0.335725 0.918549 0.750000 O\n0.081451 0.417176 0.750000 O\n0.582824 0.664275 0.750000 O\n0.664275 0.081451 0.250000 O\n0.918549 0.582824 0.250000 O\n0.417176 0.335725 0.250000 O\n0.666667 0.333333 0.926500 O\n0.333333 0.666667 0.426500 O\n0.333333 0.666667 0.073500 O\n0.666667 0.333333 0.573500 O\n0.139942 0.811602 0.916406 O\n0.188398 0.328340 0.916406 O\n0.671660 0.860058 0.916406 O\n0.860058 0.188398 0.416406 O\n0.811602 0.671660 0.416406 O\n0.328340 0.139942 0.416406 O\n0.860058 0.188398 0.083594 O\n0.811602 0.671660 0.083594 O\n0.328340 0.139942 0.083594 O\n0.139942 0.811602 0.583594 O\n0.188398 0.328340 0.583594 O\n0.671660 0.860058 0.583594 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr-Zn",
"density": 6.705552507308472,
"density_atomic": 0.08711602391901713,
"volume": 1652.9680020045691,
"volume_molar": 6.912781930449637,
"formula_full": "Sr8 Zn8 Ru40 O88",
"formula_reduced": "SrZnRu5O11",
"formula_anonymous": "ABC5D11",
"energy": -1064.02820531,
"energy_per_atom": -7.389084759097222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.57220531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5392705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.200000Z",
"spacegroup": 176
}
]
}