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{
"id": "mp-1202309",
"created_at": "2022-09-04T14:40:43.561589Z",
"structure_string": "Al20 H80 N20 F80\n1.0\n11.758454 0.000000 0.000000\n-0.000000 11.758454 0.000000\n0.000000 -0.000000 12.918508\nAl H N F\n20 80 20 80\ndirect\n0.250000 0.250000 0.746469 Al\n0.250000 0.250000 0.246469 Al\n0.750000 0.750000 0.253531 Al\n0.750000 0.750000 0.753531 Al\n0.174509 0.542800 0.753266 Al\n0.174509 0.957200 0.253266 Al\n0.325491 0.542800 0.253266 Al\n0.325491 0.957200 0.753266 Al\n0.542800 0.174509 0.753266 Al\n0.957200 0.174509 0.253266 Al\n0.542800 0.325491 0.253266 Al\n0.957200 0.325491 0.753266 Al\n0.825491 0.457200 0.246734 Al\n0.825491 0.042800 0.746734 Al\n0.674509 0.457200 0.746734 Al\n0.674509 0.042800 0.246734 Al\n0.457200 0.825491 0.246734 Al\n0.042800 0.825491 0.746734 Al\n0.457200 0.674509 0.746734 Al\n0.042800 0.674509 0.246734 Al\n0.134125 0.467139 0.997404 H\n0.134125 0.032861 0.497404 H\n0.365875 0.467139 0.497404 H\n0.365875 0.032861 0.997404 H\n0.467139 0.134125 0.997404 H\n0.032861 0.134125 0.497404 H\n0.467139 0.365875 0.497404 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F\n0.816591 0.391787 0.764982 F\n0.891787 0.316591 0.235018 F\n0.891787 0.183409 0.735018 F\n0.608213 0.316591 0.735018 F\n0.608213 0.183409 0.235018 F\n0.316591 0.891787 0.235018 F\n0.183409 0.891787 0.735018 F\n0.316591 0.608213 0.735018 F\n0.183409 0.608213 0.235018 F\n0.251143 0.405425 0.745751 F\n0.251143 0.094575 0.245751 F\n0.248857 0.405425 0.245751 F\n0.248857 0.094575 0.745751 F\n0.405425 0.251143 0.745751 F\n0.094575 0.251143 0.245751 F\n0.405425 0.248857 0.245751 F\n0.094575 0.248857 0.745751 F\n0.748857 0.594575 0.254249 F\n0.748857 0.905425 0.754249 F\n0.751143 0.594575 0.754249 F\n0.751143 0.905425 0.254249 F\n0.594575 0.748857 0.254249 F\n0.905425 0.748857 0.754249 F\n0.594575 0.751143 0.754249 F\n0.905425 0.751143 0.254249 F\n0.194235 0.543720 0.892155 F\n0.194235 0.956280 0.392155 F\n0.305765 0.543720 0.392155 F\n0.305765 0.956280 0.892155 F\n0.543720 0.194235 0.892155 F\n0.956280 0.194235 0.392155 F\n0.543720 0.305765 0.392155 F\n0.956280 0.305765 0.892155 F\n0.805765 0.456280 0.107845 F\n0.805765 0.043720 0.607845 F\n0.694235 0.456280 0.607845 F\n0.694235 0.043720 0.107845 F\n0.456280 0.805765 0.107845 F\n0.043720 0.805765 0.607845 F\n0.456280 0.694235 0.607845 F\n0.043720 0.694235 0.107845 F\n",
"nsites": 200,
"nelements": 4,
"elements": [
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"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N",
"density": 2.2500932009527292,
"density_atomic": 0.1119739988516616,
"volume": 1786.1289411031173,
"volume_molar": 5.378159949416361,
"formula_full": "Al20 H80 N20 F80",
"formula_reduced": "AlH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -1105.21740282,
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"band_gap": 6.654,
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"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 138
},
{
"id": "mp-728473",
"created_at": "2022-09-04T14:42:27.480176Z",
"structure_string": "Cr12 H96 C32 N8 O40\n1.0\n8.667829 0.000000 0.000000\n0.000000 11.614538 0.000000\n0.000000 4.989398 19.948055\nCr H C N O\n12 96 32 8 40\ndirect\n0.735205 0.703411 0.659707 Cr\n0.764795 0.203411 0.159707 Cr\n0.264795 0.296589 0.340293 Cr\n0.235205 0.796589 0.840293 Cr\n0.764364 0.563988 0.537915 Cr\n0.735636 0.063988 0.037915 Cr\n0.235636 0.436012 0.462085 Cr\n0.264364 0.936012 0.962085 Cr\n0.738099 0.259685 0.579436 Cr\n0.761901 0.759685 0.079436 Cr\n0.261901 0.740315 0.420564 Cr\n0.238099 0.240315 0.920564 Cr\n0.023175 0.463000 0.683353 H\n0.476825 0.963000 0.183353 H\n0.976825 0.537000 0.316647 H\n0.523175 0.037000 0.816647 H\n0.137380 0.367896 0.646057 H\n0.362620 0.867896 0.146057 H\n0.862620 0.632104 0.353943 H\n0.637380 0.132104 0.853943 H\n0.120980 0.338042 0.736290 H\n0.379020 0.838042 0.236290 H\n0.879020 0.661958 0.263710 H\n0.620980 0.161958 0.763710 H\n0.750127 0.032864 0.702902 H\n0.749873 0.532864 0.202902 H\n0.249873 0.967136 0.297098 H\n0.250127 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C\n0.607326 0.571593 0.889935 C\n0.390696 0.927209 0.617244 C\n0.109304 0.427209 0.117244 C\n0.609304 0.072791 0.382756 C\n0.890696 0.572791 0.882756 C\n0.242268 0.083815 0.650164 C\n0.257732 0.583815 0.150164 C\n0.757732 0.916185 0.349836 C\n0.742268 0.416185 0.849836 C\n0.741398 0.920960 0.468480 C\n0.758602 0.420960 0.968480 C\n0.258602 0.079040 0.531520 C\n0.241398 0.579040 0.031520 C\n0.265579 0.483418 0.691801 N\n0.234421 0.983418 0.191801 N\n0.734421 0.516582 0.308199 N\n0.765579 0.016582 0.808199 N\n0.750260 0.995408 0.397742 N\n0.749740 0.495408 0.897742 N\n0.249740 0.004592 0.602258 N\n0.250260 0.504592 0.102258 N\n0.759482 0.843534 0.624654 O\n0.740518 0.343534 0.124654 O\n0.240518 0.156466 0.375346 O\n0.259482 0.656466 0.875346 O\n0.598599 0.684909 0.715899 O\n0.901401 0.184909 0.215899 O\n0.401401 0.315091 0.284101 O\n0.098599 0.815091 0.784101 O\n0.670978 0.628318 0.595664 O\n0.829022 0.128318 0.095664 O\n0.329022 0.371682 0.404336 O\n0.170978 0.871682 0.904336 O\n0.721918 0.636624 0.462779 O\n0.778082 0.136624 0.962779 O\n0.278082 0.363376 0.537221 O\n0.221918 0.863376 0.037221 O\n0.596498 0.206010 0.630091 O\n0.903502 0.706010 0.130091 O\n0.403502 0.793990 0.369909 O\n0.096498 0.293990 0.869909 O\n0.702712 0.418750 0.548934 O\n0.797288 0.918750 0.048934 O\n0.297288 0.581250 0.451066 O\n0.202712 0.081250 0.951066 O\n0.900362 0.233043 0.619908 O\n0.599638 0.733043 0.119908 O\n0.099638 0.766957 0.380092 O\n0.400362 0.266957 0.880092 O\n0.894985 0.644555 0.693765 O\n0.605015 0.144555 0.193765 O\n0.105015 0.355445 0.306235 O\n0.394985 0.855445 0.806235 O\n0.946223 0.569984 0.549113 O\n0.553777 0.069984 0.049113 O\n0.053777 0.430016 0.450887 O\n0.446223 0.930016 0.950887 O\n0.737965 0.201018 0.515022 O\n0.762035 0.701018 0.015022 O\n0.262035 0.798982 0.484978 O\n0.237965 0.298982 0.984978 O\n",
"nsites": 188,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cr-H-N-O",
"density": 1.5355664651543501,
"density_atomic": 0.09361490871457712,
"volume": 2008.2271358421551,
"volume_molar": 6.432886430900584,
"formula_full": "Cr12 H96 C32 N8 O40",
"formula_reduced": "Cr3H24C8(NO5)2",
"formula_anonymous": "A2B3C8D10E24",
"energy": -1115.63682655,
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"updated_at": "2021-11-28T01:35:50.426000Z",
"spacegroup": 14
},
{
"id": "mp-1195594",
"created_at": "2022-09-04T14:42:26.064798Z",
"structure_string": "Ba64 Sn32 S120\n1.0\n0.000000 8.669573 0.000000\n0.000000 0.000000 25.747455\n29.130995 0.000000 0.000000\nBa Sn S\n64 32 120\ndirect\n0.066602 0.728266 0.479747 Ba\n0.933398 0.228266 0.520253 Ba\n0.066602 0.228266 0.020253 Ba\n0.933398 0.728266 0.979747 Ba\n0.945664 0.999455 0.130741 Ba\n0.054336 0.499455 0.869259 Ba\n0.945664 0.499455 0.369259 Ba\n0.054336 0.999455 0.630741 Ba\n0.793782 0.818603 0.118168 Ba\n0.206218 0.318603 0.881832 Ba\n0.793782 0.318603 0.381832 Ba\n0.206218 0.818603 0.618168 Ba\n0.554040 0.898260 0.480854 Ba\n0.445960 0.398260 0.519146 Ba\n0.554040 0.398260 0.019146 Ba\n0.445960 0.898260 0.980854 Ba\n0.084765 0.549730 0.225916 Ba\n0.915235 0.049730 0.774084 Ba\n0.084765 0.049730 0.274084 Ba\n0.915235 0.549730 0.725916 Ba\n0.949713 0.717713 0.252926 Ba\n0.050287 0.217713 0.747074 Ba\n0.949713 0.217713 0.247074 Ba\n0.050287 0.717713 0.752926 Ba\n0.422802 0.632225 0.125114 Ba\n0.577198 0.132225 0.874886 Ba\n0.422802 0.132225 0.374886 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Ba\n0.846931 0.040059 0.986193 Ba\n0.752045 0.003296 0.361487 Ba\n0.247955 0.503296 0.638513 Ba\n0.752045 0.503296 0.138513 Ba\n0.247955 0.003296 0.861487 Ba\n0.428070 0.978106 0.125575 Sn\n0.571930 0.478106 0.874425 Sn\n0.428070 0.478106 0.374425 Sn\n0.571930 0.978106 0.625575 Sn\n0.567441 0.734920 0.493546 Sn\n0.432559 0.234920 0.506454 Sn\n0.567441 0.234920 0.006454 Sn\n0.432559 0.734920 0.993546 Sn\n0.920494 0.902177 0.242798 Sn\n0.079506 0.402177 0.757202 Sn\n0.920494 0.402177 0.257202 Sn\n0.079506 0.902177 0.742798 Sn\n0.432099 0.730218 0.237701 Sn\n0.567901 0.230218 0.762299 Sn\n0.432099 0.230218 0.262299 Sn\n0.567901 0.730218 0.737701 Sn\n0.912185 0.650074 0.122412 Sn\n0.087815 0.150074 0.877588 Sn\n0.912185 0.150074 0.377588 Sn\n0.087815 0.650074 0.622412 Sn\n0.060456 0.887511 0.495841 Sn\n0.939544 0.387511 0.504159 Sn\n0.060456 0.387511 0.004159 Sn\n0.939544 0.887511 0.995841 Sn\n0.164359 0.637393 0.357223 Sn\n0.835641 0.137393 0.642777 Sn\n0.164359 0.137393 0.142777 Sn\n0.835641 0.637393 0.857223 Sn\n0.328388 0.967774 0.380641 Sn\n0.671612 0.467774 0.619359 Sn\n0.328388 0.467774 0.119359 Sn\n0.671612 0.967774 0.880641 Sn\n0.285960 0.010638 0.191209 S\n0.714040 0.510638 0.808791 S\n0.285960 0.510638 0.308791 S\n0.714040 0.010638 0.691209 S\n0.603416 0.049673 0.106040 S\n0.396584 0.549673 0.893960 S\n0.603416 0.549673 0.393960 S\n0.396584 0.049673 0.606040 S\n0.257862 0.963172 0.062486 S\n0.742138 0.463172 0.937514 S\n0.257862 0.463172 0.437514 S\n0.742138 0.963172 0.562486 S\n0.550917 0.900442 0.153127 S\n0.449083 0.400442 0.846873 S\n0.550917 0.400442 0.346873 S\n0.449083 0.900442 0.653127 S\n0.710250 0.782925 0.434966 S\n0.289750 0.282925 0.565034 S\n0.710250 0.282925 0.065034 S\n0.289750 0.782925 0.934966 S\n0.468001 0.799416 0.544247 S\n0.531999 0.299416 0.455753 S\n0.468001 0.299416 0.955753 S\n0.531999 0.799416 0.044247 S\n0.396417 0.692367 0.438599 S\n0.603583 0.192367 0.561401 S\n0.396417 0.192367 0.061401 S\n0.603583 0.692367 0.938599 S\n0.762290 0.829895 0.264077 S\n0.237710 0.329895 0.735923 S\n0.762290 0.329895 0.235923 S\n0.237710 0.829895 0.764077 S\n0.091329 0.926373 0.306174 S\n0.908671 0.426373 0.693826 S\n0.091329 0.426373 0.193826 S\n0.908671 0.926373 0.806174 S\n0.037382 0.889912 0.168854 S\n0.962618 0.389912 0.831146 S\n0.037382 0.389912 0.331146 S\n0.962618 0.889912 0.668854 S\n0.775757 0.983670 0.241600 S\n0.224243 0.483670 0.758400 S\n0.775757 0.483670 0.258400 S\n0.224243 0.983670 0.741600 S\n0.267043 0.801923 0.256512 S\n0.732957 0.301923 0.743488 S\n0.267043 0.301923 0.243488 S\n0.732957 0.801923 0.756512 S\n0.280146 0.651347 0.233147 S\n0.719854 0.151347 0.766853 S\n0.280146 0.151347 0.266853 S\n0.719854 0.651347 0.733147 S\n0.549226 0.741109 0.163899 S\n0.450774 0.241109 0.836101 S\n0.549226 0.241109 0.336101 S\n0.450774 0.741109 0.663899 S\n0.605027 0.708730 0.301018 S\n0.394973 0.208730 0.698982 S\n0.605027 0.208730 0.198982 S\n0.394973 0.708730 0.801018 S\n0.743051 0.660307 0.057886 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S\n0.048478 0.230766 0.136723 S\n0.951522 0.730766 0.863277 S\n0.927097 0.607392 0.311236 S\n0.072903 0.107392 0.688764 S\n0.927097 0.107392 0.188764 S\n0.072903 0.607392 0.811236 S\n0.028408 0.603180 0.435537 S\n0.971592 0.103180 0.564463 S\n0.028408 0.103180 0.064463 S\n0.971592 0.603180 0.935537 S\n0.550611 0.900125 0.365804 S\n0.449389 0.400125 0.634196 S\n0.550611 0.400125 0.134196 S\n0.449389 0.900125 0.865804 S\n0.426971 0.025083 0.314834 S\n0.573029 0.525083 0.685166 S\n0.426971 0.525083 0.185166 S\n0.573029 0.025083 0.814834 S\n0.491634 0.022984 0.440770 S\n0.508366 0.522984 0.559230 S\n0.491634 0.522984 0.059230 S\n0.508366 0.022984 0.940770 S\n0.735331 0.667422 0.521913 S\n0.264669 0.167422 0.478087 S\n0.735331 0.167422 0.978087 S\n0.264669 0.667422 0.021913 S\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"S"
],
"chemical_system": "Ba-S-Sn",
"density": 4.197041947808569,
"density_atomic": 0.0332174597073196,
"volume": 6502.60441054749,
"volume_molar": 18.1294440124601,
"formula_full": "Ba64 Sn32 S120",
"formula_reduced": "Ba8Sn4S15",
"formula_anonymous": "A4B8C15",
"energy": -1121.74392798,
"energy_per_atom": -5.193258925833334,
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"is_stable": null,
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"updated_at": "2021-11-28T01:35:44.952000Z",
"spacegroup": 29
},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 107.9999994,
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"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
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"nelements": 4,
"elements": [
"La",
"Si",
"B",
"O"
],
"chemical_system": "B-La-O-Si",
"density": 4.9667591039029535,
"density_atomic": 0.07434736713468842,
"volume": 1721.6480547066842,
"volume_molar": 8.10000540986237,
"formula_full": "La24 Si16 B8 O80",
"formula_reduced": "La3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1118.74094202,
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"total_magnetization": 0.0005444,
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"updated_at": "2021-11-28T01:36:40.916000Z",
"spacegroup": 61
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1180.34399763,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 103.9999997,
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
}
]
}