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{
"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",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Sr",
"density": 4.783594707635501,
"density_atomic": 0.07070279285304043,
"volume": 2036.6946507942305,
"volume_molar": 8.517542966820765,
"formula_full": "Sr32 Mn4 Fe28 O80",
"formula_reduced": "Sr8MnFe7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1067.01836831,
"energy_per_atom": -7.409849779930555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -942.21836831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6785464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-1076509",
"created_at": "2022-09-04T14:39:16.256393Z",
"structure_string": "K16 Na16 V4 Mo28 O80\n1.0\n0.010072 0.000106 11.470464\n11.783200 -0.002386 0.010070\n-5.900336 15.286865 -5.740224\nK Na V Mo O\n16 16 4 28 80\ndirect\n0.303840 0.066018 0.107879 K\n0.303132 0.562307 0.107080 K\n0.803397 0.063682 0.108891 K\n0.803058 0.562595 0.107776 K\n0.200922 0.935665 0.395754 K\n0.190491 0.923128 0.878654 K\n0.698580 0.437407 0.397212 K\n0.688139 0.427786 0.879069 K\n0.698530 0.933615 0.395349 K\n0.056907 0.294737 0.108932 K\n0.051606 0.791291 0.106144 K\n0.553649 0.292319 0.106208 K\n0.552806 0.793332 0.104243 K\n0.450093 0.710663 0.397966 K\n0.437382 0.702186 0.876477 K\n0.941917 0.702095 0.878983 K\n0.297880 0.071372 0.607407 Na\n0.308077 0.568409 0.608163 Na\n0.803589 0.068925 0.606022 Na\n0.810231 0.569013 0.605169 Na\n0.201310 0.438770 0.406447 Na\n0.199443 0.431443 0.889197 Na\n0.697829 0.930994 0.893852 Na\n0.058499 0.289004 0.608224 Na\n0.057886 0.784554 0.606804 Na\n0.554376 0.289681 0.605011 Na\n0.551635 0.784158 0.605057 Na\n0.450384 0.217058 0.406388 Na\n0.442120 0.210620 0.891387 Na\n0.950110 0.218257 0.405457 Na\n0.946340 0.212692 0.893354 Na\n0.950781 0.716987 0.405066 Na\n0.105533 0.579628 0.743336 V\n0.599126 0.584782 0.743146 V\n0.349880 0.406851 0.744380 V\n0.347130 0.914770 0.744060 V\n0.003416 0.998106 0.994061 Mo\n0.012611 0.002802 0.505360 Mo\n0.002642 0.494489 0.992968 Mo\n0.014452 0.501796 0.505619 Mo\n0.500359 0.996856 0.990847 Mo\n0.513406 0.006602 0.508662 Mo\n0.500915 0.495727 0.991718 Mo\n0.513481 0.502665 0.509477 Mo\n0.253106 0.247768 0.992927 Mo\n0.261666 0.254242 0.506325 Mo\n0.251222 0.745055 0.992975 Mo\n0.262391 0.753484 0.508473 Mo\n0.752755 0.244323 0.991073 Mo\n0.765171 0.251574 0.506216 Mo\n0.751032 0.746193 0.991678 Mo\n0.765768 0.753649 0.508688 Mo\n0.098497 0.106557 0.258069 Mo\n0.094635 0.090600 0.746346 Mo\n0.097077 0.593843 0.257675 Mo\n0.598041 0.099890 0.254689 Mo\n0.588693 0.083511 0.744966 Mo\n0.599240 0.592242 0.251028 Mo\n0.346484 0.403869 0.258632 Mo\n0.348505 0.914299 0.252172 Mo\n0.854902 0.406614 0.254650 Mo\n0.852521 0.408007 0.743269 Mo\n0.851197 0.910355 0.253986 Mo\n0.837716 0.912176 0.745845 Mo\n0.126171 0.124581 0.489040 O\n0.120377 0.119329 0.981371 O\n0.128107 0.619052 0.489291 O\n0.121911 0.612710 0.981559 O\n0.628683 0.125714 0.493020 O\n0.619033 0.111850 0.974749 O\n0.632519 0.625701 0.499690 O\n0.620996 0.617976 0.983556 O\n0.131615 0.375640 0.002096 O\n0.146528 0.387160 0.521073 O\n0.132222 0.876055 0.005618 O\n0.142960 0.883126 0.520567 O\n0.628846 0.371658 0.000291 O\n0.647572 0.386799 0.526343 O\n0.630095 0.876590 0.999044 O\n0.648462 0.889705 0.527923 O\n0.381526 0.124870 0.493782 O\n0.372366 0.117738 0.980710 O\n0.378355 0.618810 0.496695 O\n0.368239 0.612731 0.980510 O\n0.881225 0.119515 0.489843 O\n0.871112 0.114377 0.979106 O\n0.883050 0.622285 0.492784 O\n0.870736 0.614861 0.982213 O\n0.381526 0.376866 0.001472 O\n0.396112 0.386088 0.523080 O\n0.379988 0.876961 0.002683 O\n0.398264 0.892842 0.529306 O\n0.883803 0.375903 0.004505 O\n0.897162 0.384833 0.521844 O\n0.877924 0.877923 0.000857 O\n0.897283 0.886943 0.524597 O\n0.073868 0.089375 0.138050 O\n0.090604 0.111398 0.640458 O\n0.076862 0.586443 0.141418 O\n0.092642 0.603335 0.644975 O\n0.573580 0.087223 0.135564 O\n0.590024 0.116299 0.645316 O\n0.575274 0.588985 0.135006 O\n0.581809 0.611430 0.646026 O\n0.448667 0.392626 0.367537 O\n0.430244 0.401803 0.850838 O\n0.444825 0.908269 0.365324 O\n0.427829 0.909415 0.849805 O\n0.953922 0.391933 0.364417 O\n0.939720 0.393211 0.853966 O\n0.944183 0.891879 0.363595 O\n0.941543 0.905296 0.855658 O\n0.325365 0.302174 0.138851 O\n0.327339 0.285900 0.644064 O\n0.329557 0.799022 0.138602 O\n0.335733 0.790816 0.646172 O\n0.831760 0.297947 0.138016 O\n0.844074 0.274096 0.641250 O\n0.830307 0.801331 0.137662 O\n0.844347 0.783073 0.645835 O\n0.206374 0.224631 0.365785 O\n0.194472 0.212513 0.854547 O\n0.203312 0.709344 0.368162 O\n0.178482 0.689044 0.851297 O\n0.709522 0.209354 0.364847 O\n0.697804 0.199597 0.853205 O\n0.701057 0.703916 0.365694 O\n0.676859 0.696886 0.850190 O\n0.441585 0.071912 0.268092 O\n0.417963 0.060714 0.745808 O\n0.440591 0.545773 0.253776 O\n0.437787 0.534633 0.735733 O\n0.942920 0.068955 0.270264 O\n0.925519 0.061581 0.747559 O\n0.937637 0.567055 0.267933 O\n0.940113 0.543198 0.732184 O\n0.188887 0.449256 0.269417 O\n0.188481 0.442507 0.744445 O\n0.186056 0.956460 0.251593 O\n0.182003 0.941057 0.733916 O\n0.692077 0.448297 0.253217 O\n0.681174 0.445594 0.733706 O\n0.687685 0.951953 0.251342 O\n0.666283 0.931210 0.746730 O\n",
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"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
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"density": 4.150103233700019,
"density_atomic": 0.06969996529184584,
"volume": 2065.9981593541265,
"volume_molar": 8.640091476063514,
"formula_full": "K16 Na16 V4 Mo28 O80",
"formula_reduced": "K4Na4VMo7O20",
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"energy": -1050.69378359,
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"band_gap": 0.6044999999999998,
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"updated_at": "2021-11-28T01:34:38.698000Z",
"spacegroup": 1
},
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
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"elements": [
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"O"
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"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
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"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-1030245",
"created_at": "2022-09-04T14:39:45.036394Z",
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],
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{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
"structure_string": "Sr24 Ca8 Mn12 Fe20 O80\n1.0\n0.020252 -0.014809 11.147744\n11.306333 0.009063 0.021139\n-5.650961 15.792247 -5.604977\nSr Ca Mn Fe O\n24 8 12 20 80\ndirect\n0.307736 0.059009 0.608323 Sr\n0.307941 0.559191 0.608926 Sr\n0.807958 0.059736 0.609147 Sr\n0.808615 0.558697 0.610014 Sr\n0.195660 0.435362 0.389156 Sr\n0.199748 0.441794 0.893365 Sr\n0.197494 0.937888 0.389006 Sr\n0.697386 0.438158 0.389704 Sr\n0.700571 0.442144 0.893427 Sr\n0.697630 0.939301 0.389217 Sr\n0.700536 0.940906 0.893641 Sr\n0.056559 0.293998 0.109766 Sr\n0.057982 0.299444 0.608603 Sr\n0.058527 0.800942 0.609939 Sr\n0.557506 0.299499 0.608179 Sr\n0.557024 0.800176 0.110211 Sr\n0.557915 0.800298 0.608428 Sr\n0.445727 0.198798 0.387773 Sr\n0.450035 0.202226 0.893514 Sr\n0.443976 0.699126 0.386855 Sr\n0.449432 0.702017 0.893607 Sr\n0.946162 0.197726 0.386062 Sr\n0.950001 0.201399 0.893222 Sr\n0.945578 0.701549 0.388173 Sr\n0.301775 0.063200 0.104115 Ca\n0.300390 0.563978 0.105476 Ca\n0.804549 0.061643 0.105774 Ca\n0.800605 0.566722 0.104566 Ca\n0.202837 0.939577 0.898101 Ca\n0.056596 0.788675 0.103941 Ca\n0.553795 0.288323 0.103979 Ca\n0.953596 0.709131 0.897865 Ca\n0.113845 0.095160 0.753746 Mn\n0.110713 0.602322 0.753527 Mn\n0.606889 0.095473 0.246784 Mn\n0.613345 0.096570 0.752028 Mn\n0.615979 0.598274 0.751794 Mn\n0.359038 0.401286 0.246298 Mn\n0.363367 0.405402 0.752177 Mn\n0.352202 0.904273 0.244715 Mn\n0.360165 0.905071 0.753327 Mn\n0.864183 0.408711 0.753588 Mn\n0.861045 0.899468 0.246843 Mn\n0.866316 0.900038 0.752215 Mn\n0.007597 0.000171 0.003104 Fe\n0.003282 0.000141 0.499267 Fe\n0.005509 0.502576 0.002922 Fe\n0.003007 0.500162 0.500072 Fe\n0.505239 0.001771 0.002988 Fe\n0.502742 0.000254 0.499224 Fe\n0.507614 0.502841 0.006359 Fe\n0.503121 0.500785 0.499375 Fe\n0.256149 0.251907 0.003123 Fe\n0.253803 0.249936 0.500200 Fe\n0.254317 0.752155 0.002296 Fe\n0.252653 0.749935 0.499976 Fe\n0.756705 0.252602 0.005374 Fe\n0.752841 0.249721 0.499262 Fe\n0.757630 0.752565 0.003415 Fe\n0.753821 0.750053 0.500175 Fe\n0.106772 0.082577 0.243963 Fe\n0.103984 0.588340 0.245708 Fe\n0.604719 0.584315 0.244468 Fe\n0.850965 0.407006 0.244284 Fe\n0.124446 0.123655 0.493346 O\n0.127789 0.117610 0.990366 O\n0.122852 0.621902 0.492051 O\n0.121399 0.625538 0.991355 O\n0.624839 0.123863 0.495117 O\n0.626910 0.126616 0.998400 O\n0.624318 0.623507 0.492723 O\n0.627391 0.622264 0.994256 O\n0.136576 0.383347 0.012806 O\n0.129436 0.375860 0.503841 O\n0.134177 0.878952 0.011538 O\n0.129286 0.875730 0.503537 O\n0.636587 0.381085 0.017058 O\n0.629605 0.377060 0.504203 O\n0.636186 0.881279 0.010567 O\n0.628405 0.875317 0.502264 O\n0.374051 0.121435 0.493458 O\n0.375097 0.120895 0.994829 O\n0.373464 0.621836 0.493163 O\n0.374940 0.620866 0.997314 O\n0.875111 0.121900 0.494989 O\n0.876227 0.119517 0.995334 O\n0.873409 0.620007 0.491282 O\n0.879503 0.624618 0.995669 O\n0.387805 0.384158 0.016525 O\n0.379827 0.378294 0.504142 O\n0.379443 0.885288 0.009740 O\n0.379816 0.877825 0.504294 O\n0.882360 0.387240 0.014606 O\n0.878965 0.377385 0.502559 O\n0.887979 0.882561 0.013897 O\n0.880046 0.878258 0.504698 O\n0.096709 0.095156 0.138737 O\n0.078752 0.080404 0.637777 O\n0.091320 0.603593 0.140280 O\n0.070564 0.583227 0.635965 O\n0.580078 0.091562 0.135599 O\n0.575255 0.082766 0.636265 O\n0.592989 0.600882 0.140276 O\n0.575604 0.584549 0.635796 O\n0.438502 0.419435 0.361565 O\n0.441010 0.415169 0.867340 O\n0.433469 0.921344 0.360337 O\n0.444391 0.916815 0.867365 O\n0.935498 0.407348 0.355519 O\n0.939994 0.412466 0.867150 O\n0.939292 0.919516 0.363089 O\n0.944894 0.906604 0.866543 O\n0.327143 0.288707 0.136018 O\n0.325266 0.303078 0.636299 O\n0.324847 0.790859 0.135375 O\n0.320830 0.803501 0.636862 O\n0.835233 0.281087 0.141101 O\n0.829044 0.308133 0.637631 O\n0.828662 0.789531 0.135496 O\n0.825609 0.801323 0.635254 O\n0.190330 0.195050 0.355578 O\n0.192125 0.205346 0.866899 O\n0.185382 0.700922 0.356632 O\n0.193532 0.709191 0.867102 O\n0.682598 0.195115 0.362379 O\n0.690165 0.201026 0.867571 O\n0.688221 0.697764 0.355207 O\n0.697263 0.700876 0.866594 O\n0.430211 0.058750 0.238986 O\n0.440987 0.061351 0.751418 O\n0.430282 0.556457 0.238939 O\n0.444701 0.564087 0.752264 O\n0.934218 0.056552 0.239041 O\n0.942291 0.062098 0.752123 O\n0.924994 0.559026 0.238521 O\n0.940996 0.575475 0.760205 O\n0.181894 0.436352 0.248149 O\n0.191690 0.443118 0.752022 O\n0.174244 0.922251 0.240542 O\n0.190400 0.933603 0.760008 O\n0.673315 0.424469 0.240081 O\n0.691511 0.436392 0.750928 O\n0.690801 0.940852 0.248555 O\n0.695243 0.938660 0.752022 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.572226918492503,
"density_atomic": 0.07235879400890467,
"volume": 1990.0829190475308,
"volume_molar": 8.32261073789994,
"formula_full": "Sr24 Ca8 Mn12 Fe20 O80",
"formula_reduced": "Sr6Ca2Mn3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1080.14116868,
"energy_per_atom": -7.500980338055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.04516868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.6916823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"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",
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"band_gap": 0.0,
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"total_magnetization": 115.5892299,
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"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
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{
"id": "mp-1077695",
"created_at": "2022-09-04T14:41:35.767605Z",
"structure_string": "Sr12 Ca20 Ti4 Mn28 O80\n1.0\n-0.003886 -0.001310 10.998933\n11.198979 -0.007151 -0.003934\n-5.606807 15.602226 -5.499214\nSr Ca Ti Mn O\n12 20 4 28 80\ndirect\n0.311332 0.561016 0.609875 Sr\n0.805944 0.057606 0.606867 Sr\n0.806302 0.560276 0.609566 Sr\n0.197953 0.438120 0.388300 Sr\n0.200165 0.440396 0.891302 Sr\n0.697445 0.937495 0.386699 Sr\n0.058356 0.296675 0.607659 Sr\n0.059727 0.801182 0.609936 Sr\n0.559357 0.299893 0.609997 Sr\n0.446928 0.203265 0.888564 Sr\n0.947197 0.197199 0.386612 Sr\n0.947201 0.202009 0.889027 Sr\n0.306250 0.067017 0.111139 Ca\n0.305156 0.059859 0.602787 Ca\n0.312186 0.567911 0.111097 Ca\n0.805171 0.068560 0.109725 Ca\n0.803135 0.562064 0.111775 Ca\n0.198288 0.934412 0.392750 Ca\n0.194674 0.936619 0.892025 Ca\n0.699755 0.436371 0.392695 Ca\n0.695798 0.433433 0.893335 Ca\n0.697985 0.937452 0.890486 Ca\n0.055420 0.292743 0.109552 Ca\n0.058883 0.796252 0.110195 Ca\n0.554984 0.296072 0.109980 Ca\n0.550649 0.792873 0.109768 Ca\n0.556347 0.794020 0.605899 Ca\n0.450209 0.206742 0.392803 Ca\n0.448270 0.706391 0.393619 Ca\n0.441981 0.701221 0.891878 Ca\n0.951512 0.706387 0.392938 Ca\n0.949530 0.707452 0.894292 Ca\n0.007624 0.000623 0.002950 Ti\n0.007374 0.505714 0.006193 Ti\n0.503970 0.998656 0.998680 Ti\n0.754918 0.749491 0.001969 Ti\n0.005581 0.995923 0.497033 Mn\n0.002461 0.499567 0.497133 Mn\n0.502861 0.998006 0.498138 Mn\n0.506856 0.500928 0.003099 Mn\n0.504567 0.500922 0.497619 Mn\n0.256057 0.251607 0.003327 Mn\n0.254461 0.247613 0.496241 Mn\n0.256291 0.753312 0.003081 Mn\n0.256968 0.750614 0.499317 Mn\n0.756369 0.250827 0.002683 Mn\n0.752390 0.248993 0.497101 Mn\n0.753246 0.746262 0.497088 Mn\n0.111019 0.089843 0.247446 Mn\n0.111817 0.092477 0.749809 Mn\n0.110121 0.598654 0.249585 Mn\n0.111252 0.599214 0.750269 Mn\n0.604748 0.096868 0.245602 Mn\n0.603326 0.091988 0.745823 Mn\n0.609674 0.593176 0.251515 Mn\n0.616489 0.603857 0.754887 Mn\n0.360306 0.403899 0.249597 Mn\n0.365360 0.403471 0.749958 Mn\n0.355907 0.906010 0.252771 Mn\n0.366716 0.904949 0.750095 Mn\n0.856322 0.406884 0.251120 Mn\n0.860136 0.409885 0.756311 Mn\n0.860254 0.899812 0.244759 Mn\n0.859298 0.900500 0.750405 Mn\n0.127948 0.116928 0.491386 O\n0.126800 0.120051 0.990431 O\n0.121214 0.624067 0.488976 O\n0.122320 0.626126 0.990882 O\n0.619204 0.121306 0.488699 O\n0.627404 0.117075 0.991968 O\n0.620883 0.617026 0.483806 O\n0.627219 0.623494 0.986407 O\n0.134926 0.384785 0.016192 O\n0.131265 0.377232 0.505126 O\n0.138948 0.882681 0.014758 O\n0.137346 0.880225 0.507656 O\n0.639769 0.376635 0.014046 O\n0.628492 0.377161 0.501544 O\n0.641138 0.881297 0.018316 O\n0.626871 0.871913 0.504919 O\n0.372662 0.115075 0.488208 O\n0.374798 0.113006 0.990034 O\n0.378247 0.622327 0.487966 O\n0.375668 0.628895 0.995318 O\n0.876260 0.118162 0.492707 O\n0.874925 0.116897 0.991894 O\n0.871144 0.615903 0.485577 O\n0.873747 0.615875 0.984385 O\n0.383505 0.380138 0.015531 O\n0.384127 0.378520 0.505135 O\n0.388804 0.883812 0.014092 O\n0.385722 0.882873 0.511529 O\n0.885019 0.386477 0.013521 O\n0.878714 0.379341 0.503024 O\n0.892678 0.886041 0.017603 O\n0.883354 0.874682 0.503344 O\n0.085661 0.094420 0.128465 O\n0.079730 0.078142 0.632972 O\n0.074197 0.597863 0.127847 O\n0.070260 0.583381 0.632861 O\n0.575367 0.093992 0.129473 O\n0.574670 0.082183 0.630370 O\n0.583323 0.595500 0.138061 O\n0.574999 0.591326 0.630852 O\n0.439935 0.410154 0.364442 O\n0.444325 0.413189 0.865194 O\n0.438888 0.909314 0.367425 O\n0.459022 0.906429 0.874793 O\n0.939002 0.415754 0.365396 O\n0.947789 0.414618 0.871492 O\n0.948118 0.906753 0.366854 O\n0.951804 0.908442 0.874582 O\n0.338644 0.288855 0.140263 O\n0.326239 0.295877 0.632634 O\n0.332489 0.793548 0.141965 O\n0.326680 0.791756 0.627806 O\n0.837011 0.293173 0.141179 O\n0.822563 0.309600 0.639644 O\n0.834864 0.775281 0.125421 O\n0.818954 0.794268 0.626554 O\n0.194954 0.200741 0.367776 O\n0.189204 0.204623 0.862039 O\n0.200463 0.710954 0.370835 O\n0.198868 0.711572 0.861943 O\n0.686145 0.199437 0.360466 O\n0.685969 0.205060 0.858980 O\n0.693945 0.700922 0.366704 O\n0.709699 0.724576 0.875499 O\n0.422401 0.072229 0.249756 O\n0.423015 0.076902 0.742301 O\n0.427691 0.572724 0.249587 O\n0.434800 0.571683 0.758375 O\n0.923855 0.068109 0.239875 O\n0.933796 0.068986 0.749188 O\n0.922557 0.568956 0.249506 O\n0.938435 0.576557 0.759564 O\n0.180196 0.423736 0.241076 O\n0.185935 0.437659 0.750459 O\n0.176299 0.915828 0.249411 O\n0.186285 0.935451 0.759826 O\n0.672389 0.420979 0.249070 O\n0.686218 0.432391 0.759938 O\n0.671986 0.931186 0.240363 O\n0.672405 0.929365 0.751194 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.202693368316238,
"density_atomic": 0.07494884401209616,
"volume": 1921.3104871472003,
"volume_molar": 8.035001525878203,
"formula_full": "Sr12 Ca20 Ti4 Mn28 O80",
"formula_reduced": "Sr3Ca5TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1130.99426498,
"energy_per_atom": -7.854126840138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.33026498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5852959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.584000Z",
"spacegroup": 1
},
{
"id": "mp-557905",
"created_at": "2022-09-04T14:41:36.458326Z",
"structure_string": "Cu12 Mo32 Br8 O92\n1.0\n3.993784 0.000000 0.000000\n0.000000 24.097755 0.000000\n0.000000 0.000000 22.138129\nCu Mo Br O\n12 32 8 92\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.970378 0.020040 0.095967 Cu\n0.029622 0.979960 0.595967 Cu\n0.970378 0.479960 0.904033 Cu\n0.029622 0.520040 0.404033 Cu\n0.029622 0.979960 0.904033 Cu\n0.970378 0.020040 0.404033 Cu\n0.029622 0.520040 0.095967 Cu\n0.970378 0.479960 0.595967 Cu\n0.933968 0.824899 0.250000 Mo\n0.066032 0.175101 0.750000 Mo\n0.933968 0.675101 0.750000 Mo\n0.066032 0.324899 0.250000 Mo\n0.086525 0.960443 0.250000 Mo\n0.913475 0.039557 0.750000 Mo\n0.086525 0.539557 0.750000 Mo\n0.913475 0.460443 0.250000 Mo\n0.069896 0.870654 0.105205 Mo\n0.930104 0.129346 0.605205 Mo\n0.069896 0.629346 0.894795 Mo\n0.930104 0.370654 0.394795 Mo\n0.930104 0.129346 0.894795 Mo\n0.069896 0.870654 0.394795 Mo\n0.930104 0.370654 0.105205 Mo\n0.069896 0.629346 0.605205 Mo\n0.074577 0.714469 0.161365 Mo\n0.925423 0.285531 0.661365 Mo\n0.074577 0.785531 0.838635 Mo\n0.925423 0.214469 0.338635 Mo\n0.925423 0.285531 0.838635 Mo\n0.074577 0.714469 0.338635 Mo\n0.925423 0.214469 0.161365 Mo\n0.074577 0.785531 0.661365 Mo\n0.081024 0.084899 0.250000 Mo\n0.918976 0.915101 0.750000 Mo\n0.081024 0.415101 0.750000 Mo\n0.918976 0.584899 0.250000 Mo\n0.933229 0.750000 0.000000 Mo\n0.066771 0.250000 0.500000 Mo\n0.066771 0.250000 0.000000 Mo\n0.933229 0.750000 0.500000 Mo\n0.481320 0.074582 0.063465 Br\n0.518680 0.925418 0.563465 Br\n0.481320 0.425418 0.936535 Br\n0.518680 0.574582 0.436535 Br\n0.518680 0.925418 0.936535 Br\n0.481320 0.074582 0.436535 Br\n0.518680 0.574582 0.063465 Br\n0.481320 0.425418 0.563465 Br\n0.496035 0.825321 0.250000 O\n0.503965 0.174679 0.750000 O\n0.496035 0.674679 0.750000 O\n0.503965 0.325321 0.250000 O\n0.002080 0.799137 0.164265 O\n0.997920 0.200863 0.664265 O\n0.002080 0.700863 0.835735 O\n0.997920 0.299137 0.335735 O\n0.997920 0.200863 0.835735 O\n0.002080 0.799137 0.335735 O\n0.997920 0.299137 0.164265 O\n0.002080 0.700863 0.664265 O\n0.001854 0.741179 0.250000 O\n0.998146 0.258821 0.750000 O\n0.001854 0.758821 0.750000 O\n0.998146 0.241179 0.250000 O\n0.001768 0.892765 0.195268 O\n0.998232 0.107235 0.695268 O\n0.001768 0.607235 0.804732 O\n0.998232 0.392765 0.304732 O\n0.998232 0.107235 0.804732 O\n0.001768 0.892765 0.304732 O\n0.998232 0.392765 0.195268 O\n0.001768 0.607235 0.695268 O\n0.527280 0.957868 0.250000 O\n0.472720 0.042132 0.750000 O\n0.527280 0.542132 0.750000 O\n0.472720 0.457868 0.250000 O\n0.015266 0.022514 0.191214 O\n0.984734 0.977486 0.691214 O\n0.015266 0.477486 0.808786 O\n0.984734 0.522514 0.308786 O\n0.984734 0.977486 0.808786 O\n0.015266 0.022514 0.308786 O\n0.984734 0.522514 0.191214 O\n0.015266 0.477486 0.691214 O\n0.512675 0.867430 0.110748 O\n0.487325 0.132570 0.610748 O\n0.512675 0.632570 0.889252 O\n0.487325 0.367430 0.389252 O\n0.487325 0.132570 0.889252 O\n0.512675 0.867430 0.389252 O\n0.487325 0.367430 0.110748 O\n0.512675 0.632570 0.610748 O\n0.015163 0.940553 0.080406 O\n0.984837 0.059447 0.580406 O\n0.015163 0.559447 0.919594 O\n0.984837 0.440553 0.419594 O\n0.984837 0.059447 0.919594 O\n0.015163 0.940553 0.419594 O\n0.984837 0.440553 0.080406 O\n0.015163 0.559447 0.580406 O\n0.002635 0.824663 0.039259 O\n0.997365 0.175337 0.539259 O\n0.002635 0.675337 0.960741 O\n0.997365 0.324663 0.460741 O\n0.997365 0.175337 0.960741 O\n0.002635 0.824663 0.460741 O\n0.997365 0.324663 0.039259 O\n0.002635 0.675337 0.539259 O\n0.514402 0.717777 0.163933 O\n0.485598 0.282223 0.663933 O\n0.514402 0.782223 0.836067 O\n0.485598 0.217777 0.336067 O\n0.485598 0.282223 0.836067 O\n0.514402 0.717777 0.336067 O\n0.485598 0.217777 0.163933 O\n0.514402 0.782223 0.663933 O\n0.005222 0.642790 0.184835 O\n0.994778 0.357210 0.684835 O\n0.005222 0.857210 0.815165 O\n0.994778 0.142790 0.315165 O\n0.994778 0.357210 0.815165 O\n0.005222 0.642790 0.315165 O\n0.994778 0.142790 0.184835 O\n0.005222 0.857210 0.684835 O\n0.004872 0.712527 0.079978 O\n0.995128 0.287473 0.579978 O\n0.004872 0.787473 0.920022 O\n0.995128 0.212527 0.420022 O\n0.995128 0.287473 0.920022 O\n0.004872 0.712527 0.420022 O\n0.995128 0.212527 0.079978 O\n0.004872 0.787473 0.579978 O\n0.520949 0.089229 0.250000 O\n0.479051 0.910771 0.750000 O\n0.520949 0.410771 0.750000 O\n0.479051 0.589229 0.250000 O\n0.490701 0.750000 0.000000 O\n0.509299 0.250000 0.500000 O\n0.509299 0.250000 0.000000 O\n0.490701 0.750000 0.500000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Cu",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Cu-Mo-O",
"density": 4.6324619085383505,
"density_atomic": 0.06758657221780681,
"volume": 2130.6007284396765,
"volume_molar": 8.910262145848797,
"formula_full": "Cu12 Mo32 Br8 O92",
"formula_reduced": "Cu3Mo8Br2O23",
"formula_anonymous": "A2B3C8D23",
"energy": -1114.90393581,
"energy_per_atom": -7.742388443124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.96393581,
"band_gap": 0.0192999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0037917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.823000Z",
"spacegroup": 57
},
{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
"structure_string": "Sr24 Ca8 Co24 Cu8 O80\n1.0\n0.025250 -0.007872 10.895994\n11.113458 0.020572 0.026670\n-5.540725 15.573648 -5.471699\nSr Ca Co Cu O\n24 8 24 8 80\ndirect\n0.309144 0.058898 0.611646 Sr\n0.306836 0.559083 0.612988 Sr\n0.808677 0.058246 0.610398 Sr\n0.806167 0.556667 0.613677 Sr\n0.191608 0.439447 0.387461 Sr\n0.195981 0.444064 0.891107 Sr\n0.196326 0.939029 0.388601 Sr\n0.694648 0.438697 0.388447 Sr\n0.696272 0.443865 0.890361 Sr\n0.697753 0.938157 0.387489 Sr\n0.697496 0.941194 0.890475 Sr\n0.055709 0.299038 0.110699 Sr\n0.059831 0.299107 0.612241 Sr\n0.058351 0.802243 0.614278 Sr\n0.558467 0.306277 0.611234 Sr\n0.553654 0.795889 0.110597 Sr\n0.555481 0.801199 0.610235 Sr\n0.446962 0.198810 0.385924 Sr\n0.446594 0.200255 0.891928 Sr\n0.442485 0.702381 0.385326 Sr\n0.444400 0.696539 0.891097 Sr\n0.945313 0.195774 0.386694 Sr\n0.946405 0.203184 0.891057 Sr\n0.944818 0.698500 0.386766 Sr\n0.303996 0.060911 0.105701 Ca\n0.302801 0.561669 0.104248 Ca\n0.805677 0.065210 0.105367 Ca\n0.799802 0.561642 0.106220 Ca\n0.201590 0.936059 0.895320 Ca\n0.060591 0.791586 0.106752 Ca\n0.551263 0.293826 0.106456 Ca\n0.957551 0.705771 0.894394 Ca\n0.005573 0.998752 0.998951 Co\n0.006465 0.000842 0.505220 Co\n0.003547 0.502947 0.001221 Co\n0.001609 0.499726 0.502685 Co\n0.504571 0.000314 0.000753 Co\n0.501752 0.000862 0.496245 Co\n0.504333 0.499855 0.002840 Co\n0.501241 0.500436 0.498884 Co\n0.253837 0.249608 0.999409 Co\n0.254360 0.252277 0.503580 Co\n0.255323 0.751945 0.004099 Co\n0.253670 0.752387 0.505763 Co\n0.755631 0.255453 0.007032 Co\n0.757350 0.251891 0.506344 Co\n0.755847 0.749555 0.001091 Co\n0.755408 0.751546 0.505746 Co\n0.104871 0.087618 0.243949 Co\n0.105760 0.595010 0.245170 Co\n0.608165 0.093861 0.244330 Co\n0.612299 0.093930 0.747424 Co\n0.604391 0.585751 0.242552 Co\n0.359031 0.406442 0.245504 Co\n0.855276 0.404975 0.248022 Co\n0.862111 0.903906 0.244643 Co\n0.113329 0.095011 0.755574 Cu\n0.110818 0.601662 0.750710 Cu\n0.618115 0.603875 0.753189 Cu\n0.366516 0.402444 0.754941 Cu\n0.353150 0.906600 0.247172 Cu\n0.365153 0.903301 0.754908 Cu\n0.867255 0.404499 0.753952 Cu\n0.864997 0.902977 0.752937 Cu\n0.123144 0.116482 0.495940 O\n0.123793 0.114369 0.992209 O\n0.117035 0.617513 0.493858 O\n0.121392 0.626378 0.993430 O\n0.627039 0.125455 0.495564 O\n0.627137 0.127102 0.997991 O\n0.616271 0.620637 0.494354 O\n0.623801 0.620813 0.994463 O\n0.133741 0.379817 0.010725 O\n0.129780 0.371720 0.503965 O\n0.137821 0.878488 0.012948 O\n0.131497 0.873485 0.505089 O\n0.633006 0.380527 0.015233 O\n0.630022 0.376034 0.504705 O\n0.644056 0.877171 0.012049 O\n0.630888 0.873442 0.501713 O\n0.374141 0.128716 0.495430 O\n0.370922 0.117431 0.993448 O\n0.364989 0.627943 0.491831 O\n0.372006 0.617836 0.995247 O\n0.876964 0.116009 0.492421 O\n0.871625 0.122062 0.992015 O\n0.868625 0.621848 0.494755 O\n0.876594 0.631982 0.996426 O\n0.387186 0.382889 0.017090 O\n0.379709 0.384262 0.502613 O\n0.380105 0.881475 0.008842 O\n0.384485 0.886220 0.506382 O\n0.878597 0.387727 0.011116 O\n0.878124 0.373479 0.502286 O\n0.892401 0.887910 0.011602 O\n0.885153 0.880476 0.504793 O\n0.089897 0.092361 0.138421 O\n0.078293 0.083050 0.640756 O\n0.085587 0.596747 0.137443 O\n0.067980 0.579803 0.631455 O\n0.581776 0.093164 0.136223 O\n0.577804 0.087375 0.636885 O\n0.581186 0.585162 0.133082 O\n0.573042 0.587142 0.637839 O\n0.438739 0.412569 0.356007 O\n0.441122 0.414985 0.871185 O\n0.440679 0.924742 0.367211 O\n0.447656 0.912458 0.870262 O\n0.933981 0.417112 0.361692 O\n0.939641 0.416676 0.868535 O\n0.941172 0.908694 0.353705 O\n0.948429 0.905999 0.867084 O\n0.333875 0.286322 0.141039 O\n0.327075 0.301995 0.639566 O\n0.324885 0.788598 0.135874 O\n0.323569 0.800461 0.637913 O\n0.839021 0.287436 0.145285 O\n0.831887 0.304489 0.638312 O\n0.838763 0.786633 0.140590 O\n0.823364 0.799979 0.636112 O\n0.183893 0.193796 0.353761 O\n0.191123 0.207756 0.867355 O\n0.182037 0.699206 0.354005 O\n0.186672 0.708792 0.864870 O\n0.681347 0.194311 0.352051 O\n0.684241 0.203142 0.852621 O\n0.683658 0.693273 0.350460 O\n0.699097 0.703160 0.867399 O\n0.436841 0.054689 0.239141 O\n0.450228 0.053460 0.751562 O\n0.426132 0.561879 0.238845 O\n0.454625 0.553992 0.753266 O\n0.927725 0.060937 0.238717 O\n0.941682 0.059905 0.752296 O\n0.926804 0.557371 0.239825 O\n0.949349 0.565630 0.759893 O\n0.186195 0.440670 0.247751 O\n0.201884 0.453294 0.751617 O\n0.176410 0.929634 0.241859 O\n0.198244 0.942890 0.761049 O\n0.675439 0.426008 0.241095 O\n0.700940 0.446016 0.750610 O\n0.689374 0.941187 0.246424 O\n0.692192 0.943876 0.750496 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.952066846541946,
"density_atomic": 0.07632786775594362,
"volume": 1886.59796524693,
"volume_molar": 7.889832294615696,
"formula_full": "Sr24 Ca8 Co24 Cu8 O80",
"formula_reduced": "Sr3CaCo3CuO10",
"formula_anonymous": "ABC3D3E10",
"energy": -952.503904,
"energy_per_atom": -6.614610444444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.231904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1763396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
}
]
}