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{
"count": 146323,
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"results": [
{
"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-1198840",
"created_at": "2022-09-04T14:42:08.854433Z",
"structure_string": "Sr8 Ni8 Ru40 O88\n1.0\n-5.938209 -10.316270 0.000000\n-5.944109 10.319674 0.000000\n0.000000 0.000000 -13.367113\nSr Ni Ru O\n8 8 40 88\ndirect\n0.332830 0.667108 0.750000 Sr\n0.667170 0.332892 0.250000 Sr\n0.818408 0.679531 0.750000 Sr\n0.323416 0.141658 0.750000 Sr\n0.858599 0.179159 0.750000 Sr\n0.181592 0.320468 0.250000 Sr\n0.676584 0.858342 0.250000 Sr\n0.141401 0.820841 0.250000 Sr\n0.668114 0.335706 0.750000 Ni\n0.331886 0.664294 0.250000 Ni\n0.147013 0.819277 0.750000 Ni\n0.180486 0.327450 0.750000 Ni\n0.672504 0.853077 0.750000 Ni\n0.852987 0.180723 0.250000 Ni\n0.819514 0.672550 0.250000 Ni\n0.327496 0.146923 0.250000 Ni\n0.000402 0.000033 0.647737 Ru\n0.999598 0.999967 0.147737 Ru\n0.999598 0.999967 0.352263 Ru\n0.000402 0.000033 0.852263 Ru\n0.968880 0.728973 0.505381 Ru\n0.271188 0.240217 0.504886 Ru\n0.760347 0.031316 0.504708 Ru\n0.031120 0.271027 0.005381 Ru\n0.728812 0.759783 0.004886 Ru\n0.239653 0.968684 0.004708 Ru\n0.031120 0.271027 0.494619 Ru\n0.728812 0.759783 0.495114 Ru\n0.239653 0.968684 0.495292 Ru\n0.968880 0.728973 0.994619 Ru\n0.271188 0.240217 0.995114 Ru\n0.760347 0.031316 0.995292 Ru\n0.506111 0.511412 0.656018 Ru\n0.489536 0.995936 0.656403 Ru\n0.004049 0.492376 0.656339 Ru\n0.493889 0.488588 0.156018 Ru\n0.510464 0.004064 0.156403 Ru\n0.995951 0.507624 0.156339 Ru\n0.493889 0.488588 0.343982 Ru\n0.510464 0.004064 0.343597 Ru\n0.995951 0.507624 0.343661 Ru\n0.506111 0.511412 0.843982 Ru\n0.489536 0.995936 0.843597 Ru\n0.004049 0.492376 0.843661 Ru\n0.753957 0.509665 0.503039 Ru\n0.490329 0.244119 0.502913 Ru\n0.756012 0.246221 0.502682 Ru\n0.246043 0.490335 0.003039 Ru\n0.509671 0.755881 0.002913 Ru\n0.243988 0.753779 0.002682 Ru\n0.246043 0.490335 0.496961 Ru\n0.509671 0.755881 0.497087 Ru\n0.243988 0.753779 0.497318 Ru\n0.753957 0.509665 0.996961 Ru\n0.490329 0.244119 0.997087 Ru\n0.756012 0.246221 0.997318 Ru\n0.891096 0.826037 0.578411 O\n0.174075 0.065208 0.578107 O\n0.935182 0.109018 0.578502 O\n0.108904 0.173963 0.078411 O\n0.825925 0.934792 0.078107 O\n0.064818 0.890982 0.078502 O\n0.108904 0.173963 0.421588 O\n0.825925 0.934792 0.421893 O\n0.064818 0.890982 0.421498 O\n0.891096 0.826037 0.921589 O\n0.174075 0.065208 0.921893 O\n0.935182 0.109018 0.921498 O\n0.414786 0.829610 0.574246 O\n0.170155 0.584830 0.574247 O\n0.415032 0.585150 0.573717 O\n0.585214 0.170390 0.074246 O\n0.829845 0.415170 0.074247 O\n0.584968 0.414850 0.073717 O\n0.585214 0.170390 0.425754 O\n0.829845 0.415170 0.425753 O\n0.584968 0.414850 0.426283 O\n0.414786 0.829610 0.925754 O\n0.170155 0.584830 0.925753 O\n0.415032 0.585150 0.926283 O\n0.419899 0.323801 0.602685 O\n0.675953 0.096057 0.601940 O\n0.903229 0.579261 0.603168 O\n0.580101 0.676199 0.102685 O\n0.324047 0.903943 0.101940 O\n0.096771 0.420739 0.103168 O\n0.580101 0.676199 0.397315 O\n0.324047 0.903943 0.398060 O\n0.096771 0.420739 0.396832 O\n0.419899 0.323801 0.897315 O\n0.675953 0.096057 0.898060 O\n0.903229 0.579261 0.896832 O\n0.931316 0.338191 0.569467 O\n0.661895 0.592742 0.570503 O\n0.407229 0.069110 0.570496 O\n0.068684 0.661809 0.069467 O\n0.338105 0.407258 0.070503 O\n0.592771 0.930890 0.070496 O\n0.068684 0.661809 0.430533 O\n0.338105 0.407258 0.429497 O\n0.592771 0.930890 0.429504 O\n0.931316 0.338191 0.930533 O\n0.661895 0.592742 0.929497 O\n0.407229 0.069110 0.929504 O\n0.045602 0.901475 0.750000 O\n0.098829 0.144115 0.750000 O\n0.856207 0.953356 0.750000 O\n0.954398 0.098525 0.250000 O\n0.901171 0.855885 0.250000 O\n0.143793 0.046644 0.250000 O\n0.608472 0.460128 0.750000 O\n0.539857 0.150639 0.750000 O\n0.850560 0.383275 0.750000 O\n0.391528 0.539872 0.250000 O\n0.460143 0.849361 0.250000 O\n0.149440 0.616725 0.250000 O\n0.540358 0.896678 0.750000 O\n0.103668 0.643037 0.750000 O\n0.356000 0.461412 0.750000 O\n0.459642 0.103322 0.250000 O\n0.896332 0.356963 0.250000 O\n0.644000 0.538588 0.250000 O\n0.333728 0.916172 0.750000 O\n0.084511 0.417596 0.750000 O\n0.583132 0.666779 0.750000 O\n0.666272 0.083828 0.250000 O\n0.915489 0.582404 0.250000 O\n0.416868 0.333221 0.250000 O\n0.666917 0.333416 0.920124 O\n0.333083 0.666584 0.420124 O\n0.333083 0.666584 0.079876 O\n0.666917 0.333416 0.579876 O\n0.140532 0.811216 0.913726 O\n0.188655 0.329220 0.914353 O\n0.671053 0.859587 0.914168 O\n0.859468 0.188784 0.413726 O\n0.811345 0.670780 0.414353 O\n0.328947 0.140413 0.414168 O\n0.859468 0.188784 0.086274 O\n0.811345 0.670780 0.085647 O\n0.328947 0.140413 0.085832 O\n0.140532 0.811216 0.586274 O\n0.188655 0.329220 0.585647 O\n0.671053 0.859587 0.585832 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ni-O-Ru-Sr",
"density": 6.708976523971775,
"density_atomic": 0.0878677270510438,
"volume": 1638.82695994114,
"volume_molar": 6.853643495866963,
"formula_full": "Sr8 Ni8 Ru40 O88",
"formula_reduced": "SrNiRu5O11",
"formula_anonymous": "ABC5D11",
"energy": -1087.88997047,
"energy_per_atom": -7.5547914615972225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.10597047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7426385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.957000Z",
"spacegroup": 176
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 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"updated_at": "2021-11-28T01:35:06.314000Z",
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},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
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{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-14536",
"created_at": "2022-09-04T14:46:30.459941Z",
"structure_string": "K8 Na16 Zn24 P24 O96\n1.0\n8.954652 -15.509912 0.000000\n8.954652 15.509912 0.000000\n0.000000 0.000000 8.299363\nK Na Zn P O\n8 16 24 24 96\ndirect\n0.000000 0.000000 0.343611 K\n0.000000 0.000000 0.843611 K\n0.999183 0.501930 0.328450 K\n0.497253 0.999183 0.828450 K\n0.501930 0.502747 0.828450 K\n0.498070 0.497253 0.328450 K\n0.502747 0.000817 0.328450 K\n0.000817 0.498070 0.828450 K\n0.322149 0.152831 0.810201 Na\n0.169318 0.322149 0.310201 Na\n0.152831 0.830682 0.310201 Na\n0.847169 0.169318 0.810201 Na\n0.830682 0.677851 0.810201 Na\n0.677851 0.847169 0.310201 Na\n0.157637 0.338508 0.860654 Na\n0.819129 0.157637 0.360654 Na\n0.338508 0.180871 0.360654 Na\n0.661492 0.819129 0.860654 Na\n0.180871 0.842363 0.860654 Na\n0.842363 0.661492 0.360654 Na\n0.333333 0.666667 0.365145 Na\n0.666667 0.333333 0.865145 Na\n0.333333 0.666667 0.805111 Na\n0.666667 0.333333 0.305111 Na\n0.161919 0.172519 0.006886 Zn\n0.989399 0.161919 0.506886 Zn\n0.172519 0.010601 0.506886 Zn\n0.827481 0.989399 0.006886 Zn\n0.010601 0.838081 0.006886 Zn\n0.838081 0.827481 0.506886 Zn\n0.004240 0.335801 0.168143 Zn\n0.668438 0.004240 0.668143 Zn\n0.335801 0.331562 0.668143 Zn\n0.664199 0.668438 0.168143 Zn\n0.331562 0.995760 0.168143 Zn\n0.995760 0.664199 0.668143 Zn\n0.508486 0.339275 0.159908 Zn\n0.169211 0.508486 0.659908 Zn\n0.339275 0.830789 0.659908 Zn\n0.660725 0.169211 0.159908 Zn\n0.830789 0.491514 0.159908 Zn\n0.491514 0.660725 0.659908 Zn\n0.329400 0.495502 0.160535 Zn\n0.833897 0.329400 0.660535 Zn\n0.495502 0.166103 0.660535 Zn\n0.504498 0.833897 0.160535 Zn\n0.166103 0.670600 0.160535 Zn\n0.670600 0.504498 0.660535 Zn\n0.159632 0.173786 0.612634 P\n0.985846 0.159632 0.112634 P\n0.173786 0.014154 0.112634 P\n0.826214 0.985846 0.612634 P\n0.014154 0.840368 0.612634 P\n0.840368 0.826214 0.112634 P\n0.009636 0.338469 0.559471 P\n0.671168 0.009636 0.059471 P\n0.338469 0.328832 0.059471 P\n0.661531 0.671168 0.559471 P\n0.328832 0.990364 0.559471 P\n0.990364 0.661531 0.059471 P\n0.170620 0.511538 0.053724 P\n0.659082 0.170620 0.553724 P\n0.511538 0.340918 0.553724 P\n0.488462 0.659082 0.053724 P\n0.340918 0.829380 0.053724 P\n0.829380 0.488462 0.553724 P\n0.326069 0.487959 0.551772 P\n0.838110 0.326069 0.051772 P\n0.487959 0.161890 0.051772 P\n0.512041 0.838110 0.551772 P\n0.161890 0.673931 0.551772 P\n0.673931 0.512041 0.051772 P\n0.039729 0.257712 0.071775 O\n0.782017 0.039729 0.571775 O\n0.257712 0.217983 0.571775 O\n0.742288 0.782017 0.071775 O\n0.217983 0.960271 0.071775 O\n0.960271 0.742288 0.571775 O\n0.120231 0.574345 0.562127 O\n0.545886 0.120231 0.062127 O\n0.574345 0.454114 0.062127 O\n0.425655 0.545886 0.562127 O\n0.454114 0.879769 0.562127 O\n0.879769 0.425655 0.062127 O\n0.201354 0.056505 0.282075 O\n0.144849 0.201354 0.782075 O\n0.056505 0.855151 0.782075 O\n0.943495 0.144849 0.282075 O\n0.855151 0.798646 0.282075 O\n0.798646 0.943495 0.782075 O\n0.240756 0.284830 0.104106 O\n0.955926 0.240756 0.604106 O\n0.284830 0.044074 0.604106 O\n0.715170 0.955926 0.104106 O\n0.044074 0.759244 0.104106 O\n0.759244 0.715170 0.604106 O\n0.213972 0.455323 0.074315 O\n0.758648 0.213972 0.574315 O\n0.455323 0.241352 0.574315 O\n0.544677 0.758648 0.074315 O\n0.241352 0.786028 0.074315 O\n0.786028 0.544677 0.574315 O\n0.113148 0.201385 0.487147 O\n0.911763 0.113148 0.987147 O\n0.201385 0.088237 0.987147 O\n0.798615 0.911763 0.487147 O\n0.088237 0.886852 0.487147 O\n0.886852 0.798615 0.987147 O\n0.071570 0.451623 0.071436 O\n0.619947 0.071570 0.571436 O\n0.451623 0.380053 0.571436 O\n0.548377 0.619947 0.071436 O\n0.380053 0.928430 0.071436 O\n0.928430 0.548377 0.571436 O\n0.050413 0.622316 0.062453 O\n0.428097 0.050413 0.562453 O\n0.622316 0.571903 0.562453 O\n0.377684 0.428097 0.062453 O\n0.571903 0.949587 0.062453 O\n0.949587 0.377684 0.562453 O\n0.121396 0.074481 0.606747 O\n0.046915 0.121396 0.106747 O\n0.074481 0.953085 0.106747 O\n0.925519 0.046915 0.606747 O\n0.953085 0.878604 0.606747 O\n0.878604 0.925519 0.106747 O\n0.285714 0.546468 0.582299 O\n0.739246 0.285714 0.082299 O\n0.546468 0.260754 0.082299 O\n0.453532 0.739246 0.582299 O\n0.260754 0.714286 0.582299 O\n0.714286 0.453532 0.082299 O\n0.204895 0.585364 0.181982 O\n0.619531 0.204895 0.681982 O\n0.585364 0.380469 0.681982 O\n0.414636 0.619531 0.181982 O\n0.380469 0.795105 0.181982 O\n0.795105 0.414636 0.681982 O\n0.084106 0.385717 0.684429 O\n0.698389 0.084106 0.184429 O\n0.385717 0.301611 0.184429 O\n0.614283 0.698389 0.684429 O\n0.301611 0.915894 0.684429 O\n0.915894 0.614283 0.184429 O\n0.191614 0.555319 0.885153 O\n0.636295 0.191614 0.385153 O\n0.555319 0.363705 0.385153 O\n0.444681 0.636295 0.885153 O\n0.363705 0.808386 0.885153 O\n0.808386 0.444681 0.385153 O\n0.051642 0.350537 0.390479 O\n0.701105 0.051642 0.890479 O\n0.350537 0.298895 0.890479 O\n0.649463 0.701105 0.390479 O\n0.298895 0.948358 0.390479 O\n0.948358 0.649463 0.890479 O\n0.292765 0.413876 0.678897 O\n0.878888 0.292765 0.178897 O\n0.413876 0.121112 0.178897 O\n0.586124 0.878888 0.678897 O\n0.121112 0.707235 0.678897 O\n0.707235 0.586124 0.178897 O\n0.301158 0.445746 0.382413 O\n0.855412 0.301158 0.882413 O\n0.445746 0.144588 0.882413 O\n0.554254 0.855412 0.382413 O\n0.144588 0.698842 0.382413 O\n0.698842 0.554254 0.882413 O\n",
"nsites": 168,
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"elements": [
"K",
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "K-Na-O-P-Zn",
"density": 3.2628015697386643,
"density_atomic": 0.07287464955122502,
"volume": 2305.3284102849716,
"volume_molar": 8.263697729025674,
"formula_full": "K8 Na16 Zn24 P24 O96",
"formula_reduced": "KNa2Zn3(PO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -1084.9210365,
"energy_per_atom": -6.4578633125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1018.9690365,
"band_gap": 3.8578,
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"is_magnetic": false,
"total_magnetization": 0.3081968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.531000Z",
"spacegroup": 173
}
]
}