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{
"count": 146323,
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"results": [
{
"id": "mp-1099810",
"created_at": "2022-09-04T14:43:22.935062Z",
"structure_string": "Sr8 Ca24 Mn28 Fe4 O80\n1.0\n-0.011437 0.010190 10.968002\n11.161266 0.004710 -0.011694\n-5.568155 15.437132 -5.463905\nSr Ca Mn Fe O\n8 24 28 4 80\ndirect\n0.308298 0.560470 0.609455 Sr\n0.806824 0.059969 0.609548 Sr\n0.199073 0.440734 0.891778 Sr\n0.057818 0.297937 0.608414 Sr\n0.058552 0.800257 0.609522 Sr\n0.558876 0.299412 0.610383 Sr\n0.448944 0.200563 0.889839 Sr\n0.945714 0.199918 0.386652 Sr\n0.305796 0.064484 0.108747 Ca\n0.307484 0.059700 0.603766 Ca\n0.305684 0.565567 0.109243 Ca\n0.803629 0.062077 0.105154 Ca\n0.806814 0.563260 0.108018 Ca\n0.806856 0.561578 0.606017 Ca\n0.199010 0.436565 0.392159 Ca\n0.199401 0.935300 0.391520 Ca\n0.199155 0.938362 0.895661 Ca\n0.698617 0.436801 0.392508 Ca\n0.701263 0.437346 0.895211 Ca\n0.698923 0.935504 0.392098 Ca\n0.699466 0.936739 0.893451 Ca\n0.057601 0.293743 0.108750 Ca\n0.056187 0.792782 0.107888 Ca\n0.558010 0.293885 0.109189 Ca\n0.556466 0.793325 0.108011 Ca\n0.557660 0.794229 0.605704 Ca\n0.450495 0.205662 0.391702 Ca\n0.448956 0.706488 0.392618 Ca\n0.450977 0.708295 0.895108 Ca\n0.950754 0.207226 0.894640 Ca\n0.949369 0.705045 0.391699 Ca\n0.948306 0.707404 0.894226 Ca\n0.004422 0.998106 0.497609 Mn\n0.002922 0.500161 0.496974 Mn\n0.504105 0.998686 0.497607 Mn\n0.507271 0.501104 0.002144 Mn\n0.504379 0.499346 0.497239 Mn\n0.256838 0.251536 0.002881 Mn\n0.254352 0.247200 0.496767 Mn\n0.256462 0.752679 0.001881 Mn\n0.255018 0.749865 0.496906 Mn\n0.757251 0.250807 0.000986 Mn\n0.752929 0.250113 0.497883 Mn\n0.752786 0.747481 0.496695 Mn\n0.111746 0.094112 0.247361 Mn\n0.111670 0.092817 0.752940 Mn\n0.110842 0.596084 0.250067 Mn\n0.108242 0.600976 0.751255 Mn\n0.607553 0.096101 0.249771 Mn\n0.611022 0.092457 0.749316 Mn\n0.608363 0.594902 0.249629 Mn\n0.615235 0.603274 0.752773 Mn\n0.357938 0.405272 0.250692 Mn\n0.367403 0.406170 0.751657 Mn\n0.358652 0.903325 0.250051 Mn\n0.364669 0.901608 0.749769 Mn\n0.857137 0.406743 0.248204 Mn\n0.860881 0.407357 0.752536 Mn\n0.857904 0.899108 0.247612 Mn\n0.858363 0.899382 0.751545 Mn\n0.005785 0.000238 0.000614 Fe\n0.006394 0.500832 0.002225 Fe\n0.506790 0.001447 0.002866 Fe\n0.755729 0.749621 0.000921 Fe\n0.127343 0.117824 0.490062 O\n0.125497 0.122912 0.990046 O\n0.122768 0.621267 0.485592 O\n0.125083 0.628161 0.991440 O\n0.619947 0.117904 0.484173 O\n0.630824 0.121591 0.991818 O\n0.623100 0.619337 0.487992 O\n0.623414 0.618326 0.989937 O\n0.138619 0.378582 0.015404 O\n0.131726 0.377351 0.503341 O\n0.137453 0.881158 0.012572 O\n0.135325 0.879216 0.505552 O\n0.641122 0.378979 0.014935 O\n0.634478 0.381055 0.507142 O\n0.634047 0.877894 0.012849 O\n0.629806 0.873066 0.505768 O\n0.371098 0.115031 0.485308 O\n0.372736 0.120214 0.993299 O\n0.374493 0.619788 0.487104 O\n0.376888 0.627250 0.993566 O\n0.871048 0.116088 0.488668 O\n0.874627 0.119355 0.988909 O\n0.871006 0.617471 0.486710 O\n0.872319 0.615785 0.987708 O\n0.388346 0.385613 0.017061 O\n0.381914 0.377725 0.502883 O\n0.383687 0.882192 0.012512 O\n0.385651 0.880949 0.510348 O\n0.886104 0.379673 0.013699 O\n0.879077 0.383404 0.506812 O\n0.886706 0.883523 0.013943 O\n0.880228 0.875690 0.502689 O\n0.084773 0.095199 0.134070 O\n0.075697 0.078890 0.634104 O\n0.081651 0.596232 0.131890 O\n0.071549 0.585471 0.633096 O\n0.580889 0.096050 0.132983 O\n0.575093 0.084215 0.629147 O\n0.580194 0.594297 0.134224 O\n0.576698 0.589215 0.633321 O\n0.445011 0.408741 0.365344 O\n0.447878 0.412526 0.870238 O\n0.443326 0.905840 0.365059 O\n0.451305 0.910610 0.867383 O\n0.942460 0.413807 0.362308 O\n0.948159 0.404248 0.868943 O\n0.944499 0.909909 0.363894 O\n0.946223 0.904673 0.867362 O\n0.329477 0.291437 0.137447 O\n0.325636 0.293120 0.631444 O\n0.329997 0.792203 0.134714 O\n0.324456 0.795141 0.630960 O\n0.829950 0.290478 0.133839 O\n0.820460 0.298514 0.631745 O\n0.828046 0.785355 0.134074 O\n0.821752 0.793761 0.632392 O\n0.191079 0.204870 0.363319 O\n0.193825 0.205902 0.867152 O\n0.199344 0.712799 0.369142 O\n0.196498 0.710983 0.868394 O\n0.690180 0.211235 0.367714 O\n0.695866 0.211921 0.869206 O\n0.692335 0.707218 0.365341 O\n0.698815 0.714301 0.867358 O\n0.422301 0.070173 0.249822 O\n0.424182 0.064350 0.742479 O\n0.425704 0.572946 0.250050 O\n0.438533 0.578782 0.757711 O\n0.929043 0.060764 0.240263 O\n0.932865 0.068945 0.757500 O\n0.922726 0.571622 0.249372 O\n0.926871 0.579102 0.751539 O\n0.177521 0.422378 0.250242 O\n0.186027 0.441683 0.750036 O\n0.175546 0.924170 0.249064 O\n0.186076 0.931454 0.758918 O\n0.674123 0.424910 0.249733 O\n0.682362 0.439170 0.758985 O\n0.679479 0.925513 0.250202 O\n0.677015 0.920968 0.750580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.131805114531731,
"density_atomic": 0.07616339262740532,
"volume": 1890.6720805420834,
"volume_molar": 7.906870416685058,
"formula_full": "Sr8 Ca24 Mn28 Fe4 O80",
"formula_reduced": "Sr2Ca6Mn7FeO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1111.87047973,
"energy_per_atom": -7.721322775902777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.18247973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6899054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.619000Z",
"spacegroup": 1
},
{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"id": "mp-1196734",
"created_at": "2022-09-04T14:41:02.912679Z",
"structure_string": "Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.7621501954849386,
"density_atomic": 0.07602847873565369,
"volume": 1894.0271118757892,
"volume_molar": 7.920901299286298,
"formula_full": "Cu8 H64 C16 S16 N32 Cl8",
"formula_reduced": "CuH8C2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -811.7858004499999,
"energy_per_atom": -5.637401392013889,
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"formation_energy": null,
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"energy_uncorrected": -787.27380045,
"band_gap": 2.7072,
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"total_magnetization": 0.0492681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.805000Z",
"spacegroup": 14
},
{
"id": "mp-1197746",
"created_at": "2022-09-04T14:42:49.927509Z",
"structure_string": "Na4 Si32 H28 O80\n1.0\n7.452846 0.002288 -0.002917\n-0.029481 15.068887 -0.030582\n-0.019285 -0.098678 49.254960\nNa Si H O\n4 32 28 80\ndirect\n0.017396 0.052852 0.262179 Na\n0.518727 0.155955 0.279850 Na\n0.009043 0.598253 0.158955 Na\n0.504212 0.705825 0.186847 Na\n0.521209 0.259185 0.372642 Si\n0.530277 0.462493 0.365000 Si\n0.246291 0.018040 0.329647 Si\n0.234048 0.221995 0.327104 Si\n0.823230 0.010671 0.324399 Si\n0.806924 0.216889 0.326913 Si\n0.319060 0.359159 0.278608 Si\n0.731281 0.353979 0.278530 Si\n0.213619 0.403442 0.163914 Si\n0.800305 0.395655 0.163941 Si\n0.286628 0.037363 0.121893 Si\n0.301246 0.242685 0.125466 Si\n0.710923 0.030853 0.122848 Si\n0.720949 0.237909 0.124727 Si\n0.013038 0.282444 0.079138 Si\n0.003459 0.487402 0.070010 Si\n0.514118 0.760744 0.367330 Si\n0.536147 0.965657 0.370864 Si\n0.237086 0.513736 0.320536 Si\n0.227992 0.720646 0.320621 Si\n0.819369 0.509207 0.319722 Si\n0.804253 0.715151 0.322267 Si\n0.319550 0.879260 0.282074 Si\n0.732052 0.866108 0.278208 Si\n0.211678 0.884675 0.165393 Si\n0.800085 0.871975 0.163421 Si\n0.289278 0.535774 0.114319 Si\n0.307239 0.741058 0.120076 Si\n0.714852 0.528785 0.114010 Si\n0.731758 0.733193 0.115729 Si\n0.022886 0.783496 0.073338 Si\n0.998021 0.988259 0.076973 Si\n0.240786 0.087433 0.190290 H\n0.848713 0.952235 0.225844 H\n0.290379 0.995705 0.203797 H\n0.985150 0.017395 0.211058 H\n0.230332 0.212640 0.250104 H\n0.775520 0.116916 0.236119 H\n0.272266 0.120392 0.234851 H\n0.811333 0.213986 0.250105 H\n0.525142 0.431340 0.187302 H\n0.033825 0.331628 0.254863 H\n0.001187 0.156062 0.051720 H\n0.021434 0.022232 0.032577 H\n0.533224 0.142456 0.400967 H\n0.626664 0.997443 0.413970 H\n0.286614 0.549017 0.192209 H\n0.826859 0.642881 0.203273 H\n0.184359 0.634697 0.205695 H\n0.732484 0.551889 0.193575 H\n0.955408 0.736326 0.236623 H\n0.636003 0.778759 0.231090 H\n0.002443 0.771502 0.208567 H\n0.514453 0.718068 0.248671 H\n0.497412 0.879417 0.188388 H\n0.043057 0.881985 0.257093 H\n0.033390 0.663844 0.044354 H\n0.047676 0.513954 0.024935 H\n0.507346 0.636902 0.393541 H\n0.578396 0.503329 0.408353 H\n0.571798 0.025827 0.398428 O\n0.516195 0.207304 0.401276 O\n0.530752 0.365204 0.378909 O\n0.336763 0.242627 0.355272 O\n0.698650 0.230011 0.355113 O\n0.352286 0.484609 0.347363 O\n0.704867 0.475217 0.345893 O\n0.032088 0.003513 0.333978 O\n0.019764 0.234334 0.331676 O\n0.280424 0.118696 0.318028 O\n0.775133 0.113616 0.316615 O\n0.311391 0.281729 0.302741 O\n0.722223 0.278647 0.303557 O\n0.285805 0.454607 0.293992 O\n0.778786 0.449606 0.293004 O\n0.524594 0.356514 0.267452 O\n0.186840 0.331893 0.254444 O\n0.864080 0.321631 0.255334 O\n0.228941 0.054616 0.207192 O\n0.262576 0.149169 0.253072 O\n0.867564 0.014339 0.220145 O\n0.772101 0.150635 0.253296 O\n0.345864 0.443372 0.186056 O\n0.671765 0.429141 0.187918 O\n0.005975 0.405535 0.174733 O\n0.257637 0.303283 0.152028 O\n0.204955 0.470203 0.136635 O\n0.769837 0.294850 0.151931 O\n0.785187 0.462699 0.137176 O\n0.256893 0.138565 0.133041 O\n0.757809 0.132941 0.131189 O\n0.498068 0.019469 0.115846 O\n0.510995 0.252036 0.117017 O\n0.187291 0.272245 0.098972 O\n0.835637 0.268971 0.098283 O\n0.179235 0.525997 0.086013 O\n0.817588 0.512378 0.085445 O\n0.017411 0.381968 0.065934 O\n0.978463 0.049183 0.049268 O\n0.017541 0.221108 0.052346 O\n0.536767 0.530044 0.391597 O\n0.492880 0.702201 0.394408 O\n0.523305 0.862671 0.378942 O\n0.342522 0.754521 0.346676 O\n0.695802 0.736969 0.350148 O\n0.349872 0.005204 0.358415 O\n0.699008 0.977699 0.349192 O\n0.028177 0.500280 0.328828 O\n0.016698 0.731744 0.328112 O\n0.276065 0.617669 0.313398 O\n0.770645 0.612324 0.312997 O\n0.275178 0.780091 0.293874 O\n0.734268 0.779063 0.298083 O\n0.329781 0.950510 0.307557 O\n0.792975 0.954650 0.296588 O\n0.520995 0.879902 0.268975 O\n0.170543 0.912888 0.260679 O\n0.860283 0.857278 0.252370 O\n0.250508 0.613417 0.189684 O\n0.000481 0.716014 0.218922 O\n0.766252 0.612678 0.187877 O\n0.576515 0.720851 0.231316 O\n0.345703 0.898335 0.190727 O\n0.651630 0.847636 0.185439 O\n0.005256 0.871908 0.176629 O\n0.271899 0.794422 0.148355 O\n0.211397 0.969873 0.144850 O\n0.814274 0.792797 0.139964 O\n0.767187 0.966207 0.147635 O\n0.255389 0.637075 0.126108 O\n0.767768 0.629526 0.124422 O\n0.500878 0.520587 0.108606 O\n0.517566 0.748853 0.111760 O\n0.185173 0.777622 0.095635 O\n0.833115 0.753519 0.087321 O\n0.175571 0.019934 0.093728 O\n0.820071 0.003315 0.095259 O\n0.012877 0.887927 0.065206 O\n0.994387 0.541120 0.040864 O\n0.061178 0.727448 0.045914 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 0.6900994387302869,
"density_atomic": 0.026032193867584222,
"volume": 5531.61215426071,
"volume_molar": 23.133435432420022,
"formula_full": "Na4 Si32 H28 O80",
"formula_reduced": "NaSi8H7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1043.22652608,
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"updated_at": "2021-11-28T01:35:52.012000Z",
"spacegroup": 1
},
{
"id": "mp-1099871",
"created_at": "2022-09-04T14:44:25.614868Z",
"structure_string": "La28 Sm4 Ni24 Ag8 O80\n1.0\n-0.002916 -0.002621 11.224092\n11.625949 -0.049185 -0.002871\n-5.876042 15.995974 -5.614042\nLa Sm Ni Ag O\n28 4 24 8 80\ndirect\n0.300575 0.068190 0.122141 La\n0.293019 0.061713 0.608786 La\n0.302886 0.559370 0.606447 La\n0.803940 0.067934 0.610880 La\n0.805098 0.566260 0.123230 La\n0.806882 0.559639 0.607260 La\n0.190741 0.437539 0.389788 La\n0.179545 0.432771 0.881253 La\n0.180642 0.937868 0.389056 La\n0.181630 0.940790 0.878441 La\n0.699333 0.439163 0.390853 La\n0.694485 0.933038 0.390508 La\n0.679877 0.933920 0.875716 La\n0.061398 0.302729 0.120097 La\n0.052052 0.298326 0.607381 La\n0.053189 0.795181 0.608334 La\n0.545959 0.307147 0.120337 La\n0.557520 0.301687 0.609730 La\n0.547724 0.808035 0.124203 La\n0.552839 0.790398 0.606315 La\n0.445979 0.208100 0.392173 La\n0.430300 0.196758 0.880274 La\n0.446387 0.697292 0.387660 La\n0.427785 0.693467 0.875184 La\n0.944057 0.204402 0.391453 La\n0.936364 0.196258 0.880581 La\n0.943977 0.701989 0.391676 La\n0.927856 0.691671 0.876077 La\n0.301169 0.563152 0.121283 Sm\n0.804764 0.069188 0.127286 Sm\n0.675963 0.430607 0.873501 Sm\n0.059225 0.803522 0.126912 Sm\n0.999606 0.999849 0.499946 Ni\n0.002970 0.500031 0.499645 Ni\n0.502344 0.499382 0.498461 Ni\n0.249825 0.252389 0.001523 Ni\n0.248734 0.250519 0.498014 Ni\n0.250243 0.747932 0.499902 Ni\n0.753871 0.251762 0.498167 Ni\n0.755373 0.748137 0.501232 Ni\n0.108743 0.101290 0.255408 Ni\n0.108085 0.100049 0.747279 Ni\n0.113755 0.603971 0.255588 Ni\n0.107668 0.596100 0.743828 Ni\n0.615589 0.103591 0.257094 Ni\n0.610896 0.101155 0.747694 Ni\n0.613273 0.603103 0.254819 Ni\n0.606439 0.597122 0.744221 Ni\n0.360095 0.401668 0.252086 Ni\n0.356257 0.395438 0.742134 Ni\n0.364148 0.899959 0.252647 Ni\n0.356439 0.897181 0.742832 Ni\n0.862140 0.399225 0.253810 Ni\n0.856427 0.396424 0.743304 Ni\n0.861185 0.901021 0.254071 Ni\n0.857999 0.897238 0.743821 Ni\n0.997085 0.998588 0.003820 Ag\n0.991821 0.496500 0.998805 Ag\n0.497789 0.004624 0.003112 Ag\n0.498120 0.999668 0.499679 Ag\n0.494261 0.501827 0.999615 Ag\n0.240329 0.751696 0.998228 Ag\n0.747361 0.248854 0.003221 Ag\n0.746343 0.750841 0.002986 Ag\n0.113915 0.118924 0.483139 O\n0.110043 0.120855 0.974401 O\n0.114278 0.616225 0.479079 O\n0.095128 0.609896 0.961985 O\n0.616139 0.125054 0.477549 O\n0.598148 0.110867 0.960265 O\n0.616209 0.617327 0.481122 O\n0.597634 0.605437 0.956006 O\n0.142507 0.386270 0.030082 O\n0.134310 0.383000 0.519415 O\n0.138225 0.891870 0.048090 O\n0.131513 0.880919 0.517246 O\n0.633554 0.386112 0.036661 O\n0.633670 0.381818 0.516284 O\n0.641441 0.896689 0.043729 O\n0.638957 0.875083 0.521492 O\n0.353266 0.113551 0.472015 O\n0.352774 0.114650 0.970810 O\n0.365624 0.611748 0.480675 O\n0.346892 0.604975 0.960744 O\n0.866724 0.114436 0.483005 O\n0.851836 0.101256 0.965802 O\n0.867753 0.612665 0.482131 O\n0.840840 0.593961 0.957961 O\n0.379188 0.396540 0.033566 O\n0.382020 0.384345 0.512850 O\n0.383172 0.898281 0.033431 O\n0.381485 0.884032 0.526199 O\n0.890255 0.395086 0.042399 O\n0.885450 0.387956 0.517639 O\n0.893443 0.901580 0.049749 O\n0.885025 0.886879 0.519685 O\n0.130574 0.139024 0.164096 O\n0.087432 0.111388 0.637639 O\n0.128657 0.631822 0.157692 O\n0.077590 0.606544 0.632596 O\n0.625307 0.139933 0.160569 O\n0.621517 0.138838 0.652809 O\n0.625600 0.637958 0.158533 O\n0.577420 0.603029 0.632307 O\n0.448846 0.391335 0.361386 O\n0.463397 0.362769 0.839718 O\n0.468421 0.861928 0.346749 O\n0.464532 0.867210 0.841106 O\n0.943096 0.392075 0.366436 O\n0.963390 0.363909 0.839802 O\n0.947406 0.891743 0.365670 O\n0.966211 0.870098 0.843849 O\n0.341746 0.278806 0.139934 O\n0.330157 0.273812 0.630426 O\n0.365804 0.766886 0.152264 O\n0.322550 0.771436 0.632378 O\n0.878630 0.268057 0.159137 O\n0.833958 0.281517 0.630790 O\n0.887267 0.770541 0.162592 O\n0.833542 0.772525 0.634079 O\n0.183736 0.225900 0.366324 O\n0.203807 0.220660 0.860237 O\n0.196283 0.727654 0.367238 O\n0.213298 0.730111 0.840090 O\n0.701643 0.226918 0.366915 O\n0.717644 0.231182 0.848937 O\n0.703496 0.718577 0.367654 O\n0.714653 0.727602 0.841936 O\n0.435737 0.062386 0.255315 O\n0.426688 0.059261 0.744677 O\n0.431694 0.558502 0.248217 O\n0.427499 0.555484 0.741955 O\n0.928340 0.062098 0.254026 O\n0.931746 0.059177 0.746626 O\n0.935088 0.561467 0.255908 O\n0.928443 0.557423 0.743886 O\n0.185658 0.443665 0.255331 O\n0.179390 0.435116 0.745828 O\n0.181063 0.940498 0.253641 O\n0.179345 0.939786 0.744505 O\n0.682123 0.441180 0.253547 O\n0.679980 0.439497 0.748532 O\n0.684991 0.942882 0.256866 O\n0.676822 0.936266 0.742240 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.408436859173932,
"density_atomic": 0.06910086555590998,
"volume": 2083.910220827677,
"volume_molar": 8.715000472935387,
"formula_full": "La28 Sm4 Ni24 Ag8 O80",
"formula_reduced": "La7SmNi6(AgO10)2",
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"energy": -1048.75985922,
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"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.7830052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.350000Z",
"spacegroup": 1
},
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
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"updated_at": "2021-11-28T01:35:35.909000Z",
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},
{
"id": "mp-1076470",
"created_at": "2022-09-04T14:39:11.172712Z",
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"updated_at": "2021-11-28T01:34:37.089000Z",
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{
"id": "mp-14761",
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{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
"energy_per_atom": -7.564712163124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -971.57455149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.6865622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-1076502",
"created_at": "2022-09-04T14:43:20.506105Z",
"structure_string": "Sr16 Ca16 Fe12 Co20 O80\n1.0\n0.018480 -0.008169 10.775164\n11.230821 -0.003312 0.018703\n-5.629296 15.675813 -5.408225\nSr Ca Fe Co O\n16 16 12 20 80\ndirect\n0.307083 0.561796 0.611093 Sr\n0.807853 0.067648 0.608743 Sr\n0.806170 0.564041 0.611662 Sr\n0.189312 0.432425 0.383191 Sr\n0.197896 0.438577 0.896078 Sr\n0.694383 0.434833 0.382434 Sr\n0.694770 0.933840 0.384968 Sr\n0.703236 0.939307 0.895219 Sr\n0.060005 0.293673 0.610144 Sr\n0.056334 0.797523 0.610334 Sr\n0.561801 0.299474 0.610539 Sr\n0.553757 0.797703 0.609674 Sr\n0.447787 0.199903 0.385302 Sr\n0.450956 0.204144 0.894018 Sr\n0.946578 0.199278 0.384446 Sr\n0.950254 0.205108 0.895453 Sr\n0.307834 0.069720 0.105098 Ca\n0.307051 0.065553 0.606122 Ca\n0.302108 0.565906 0.108974 Ca\n0.807185 0.070872 0.106757 Ca\n0.804005 0.563040 0.109932 Ca\n0.197235 0.927229 0.387491 Ca\n0.202586 0.935995 0.898264 Ca\n0.696158 0.435175 0.899070 Ca\n0.054329 0.291478 0.107117 Ca\n0.051692 0.789443 0.108204 Ca\n0.552449 0.292364 0.106152 Ca\n0.553151 0.786465 0.104916 Ca\n0.440738 0.710320 0.387189 Ca\n0.446717 0.715059 0.896941 Ca\n0.940116 0.702171 0.387405 Ca\n0.949581 0.715217 0.898584 Ca\n0.113675 0.089859 0.754760 Fe\n0.109347 0.597309 0.755640 Fe\n0.603883 0.083777 0.242009 Fe\n0.605172 0.095055 0.750598 Fe\n0.609684 0.593948 0.757966 Fe\n0.353081 0.413645 0.245027 Fe\n0.362069 0.411862 0.755168 Fe\n0.348438 0.904115 0.244651 Fe\n0.356515 0.907537 0.752273 Fe\n0.858231 0.417067 0.759074 Fe\n0.858540 0.901920 0.243256 Fe\n0.861599 0.908424 0.752437 Fe\n0.012013 0.001841 0.005529 Co\n0.003365 0.994687 0.493197 Co\n0.004541 0.501240 0.002744 Co\n0.001794 0.499260 0.499014 Co\n0.511873 0.003546 0.006454 Co\n0.502770 0.999153 0.496892 Co\n0.506444 0.501485 0.003029 Co\n0.500620 0.494875 0.490675 Co\n0.259005 0.252443 0.005254 Co\n0.255481 0.245651 0.497019 Co\n0.258753 0.753159 0.005635 Co\n0.250378 0.747108 0.495174 Co\n0.758964 0.255208 0.006407 Co\n0.754092 0.248928 0.494261 Co\n0.758334 0.749234 0.003090 Co\n0.749817 0.749056 0.497141 Co\n0.107550 0.088550 0.245121 Co\n0.103115 0.595968 0.246157 Co\n0.606222 0.593989 0.245174 Co\n0.854748 0.408327 0.244907 Co\n0.126812 0.105118 0.489596 O\n0.130196 0.116405 0.994153 O\n0.112554 0.614741 0.486471 O\n0.120112 0.626079 0.994029 O\n0.626391 0.122349 0.488732 O\n0.630105 0.123831 0.996668 O\n0.610945 0.618983 0.487894 O\n0.620172 0.619274 0.988863 O\n0.137698 0.382534 0.020413 O\n0.131760 0.374174 0.505753 O\n0.143527 0.875930 0.013640 O\n0.133476 0.863701 0.500825 O\n0.638540 0.383649 0.017878 O\n0.635835 0.376090 0.505596 O\n0.643538 0.873695 0.015408 O\n0.624769 0.876734 0.501688 O\n0.376459 0.112911 0.489085 O\n0.375575 0.116579 0.992379 O\n0.363430 0.626808 0.486634 O\n0.373371 0.628303 0.993414 O\n0.875526 0.122929 0.489591 O\n0.881316 0.123320 0.998264 O\n0.869698 0.621406 0.487367 O\n0.869941 0.622525 0.990157 O\n0.387624 0.389831 0.017286 O\n0.385333 0.385566 0.502746 O\n0.393748 0.885776 0.017118 O\n0.377970 0.883064 0.507429 O\n0.884053 0.388868 0.015670 O\n0.883897 0.381956 0.503636 O\n0.895611 0.885847 0.018542 O\n0.886293 0.881953 0.502191 O\n0.097187 0.103797 0.143924 O\n0.096282 0.088509 0.643514 O\n0.082853 0.604857 0.141687 O\n0.077479 0.594097 0.641918 O\n0.592926 0.107080 0.139918 O\n0.583819 0.094758 0.639778 O\n0.586236 0.604683 0.140856 O\n0.582264 0.594917 0.646240 O\n0.436203 0.404567 0.355306 O\n0.448685 0.403927 0.863894 O\n0.436151 0.898469 0.355045 O\n0.450352 0.898930 0.860807 O\n0.932064 0.403165 0.352153 O\n0.946533 0.404556 0.866010 O\n0.945105 0.896730 0.354945 O\n0.950953 0.898582 0.861376 O\n0.341988 0.288996 0.140144 O\n0.337178 0.293549 0.644568 O\n0.335499 0.782053 0.138920 O\n0.325498 0.792773 0.641162 O\n0.844231 0.293605 0.142204 O\n0.837924 0.304795 0.648604 O\n0.840706 0.777972 0.137386 O\n0.829394 0.797616 0.640023 O\n0.185679 0.196185 0.353148 O\n0.194073 0.207591 0.864892 O\n0.194180 0.704321 0.353658 O\n0.205135 0.715345 0.863184 O\n0.687993 0.198383 0.352652 O\n0.688110 0.212171 0.861382 O\n0.693241 0.696258 0.353811 O\n0.706969 0.710936 0.865238 O\n0.422374 0.056907 0.238721 O\n0.423260 0.062865 0.744823 O\n0.424227 0.573032 0.247769 O\n0.431080 0.574853 0.760752 O\n0.923249 0.057576 0.238353 O\n0.933535 0.065031 0.751466 O\n0.924456 0.571232 0.248898 O\n0.933075 0.577043 0.762654 O\n0.171726 0.433193 0.239594 O\n0.182679 0.439315 0.753729 O\n0.169940 0.924878 0.246521 O\n0.181543 0.932590 0.761030 O\n0.671686 0.431342 0.237872 O\n0.678624 0.435598 0.761415 O\n0.676069 0.924906 0.238441 O\n0.684082 0.941035 0.753254 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.528937617529501,
"density_atomic": 0.07593772940673711,
"volume": 1896.2905676137384,
"volume_molar": 7.9303671666876605,
"formula_full": "Sr16 Ca16 Fe12 Co20 O80",
"formula_reduced": "Sr4Ca4Fe3(CoO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1018.62306138,
"energy_per_atom": -7.073771259583333,
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"formation_energy": null,
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"energy_uncorrected": -903.83106138,
"band_gap": 0.0,
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"total_magnetization": 126.0028474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.582000Z",
"spacegroup": 1
},
{
"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
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"nsites": 144,
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"elements": [
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"Er",
"Si",
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"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
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"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
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"total_magnetization": 0.0176265,
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"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-1099868",
"created_at": "2022-09-04T14:39:10.081485Z",
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],
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"formula_full": "K8 Na24 V16 Mo16 O80",
"formula_reduced": "KNa3V2(MoO5)2",
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"updated_at": "2021-11-28T01:34:27.822000Z",
"spacegroup": 1
}
]
}