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{
"count": 146323,
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"results": [
{
"id": "mp-683967",
"created_at": "2022-09-04T14:44:59.440607Z",
"structure_string": "Cd28 Te28 Cl32 O68\n1.0\n6.811308 0.000000 0.000000\n0.000000 14.796595 0.000000\n0.000000 0.000000 28.555541\nCd Te Cl O\n28 28 32 68\ndirect\n0.389106 0.410107 0.082258 Cd\n0.094773 0.889341 0.149492 Cd\n0.103728 0.926938 0.010010 Cd\n0.362566 0.078106 0.308115 Cd\n0.362566 0.421894 0.808115 Cd\n0.096232 0.901351 0.733896 Cd\n0.903768 0.098649 0.233896 Cd\n0.903768 0.401351 0.733896 Cd\n0.382763 0.073893 0.444663 Cd\n0.905227 0.110659 0.649492 Cd\n0.637434 0.921894 0.808115 Cd\n0.896272 0.426938 0.010010 Cd\n0.610894 0.910107 0.082258 Cd\n0.863421 0.433382 0.870991 Cd\n0.103728 0.573062 0.510010 Cd\n0.637434 0.578106 0.308115 Cd\n0.617237 0.573893 0.444663 Cd\n0.863421 0.066618 0.370991 Cd\n0.382763 0.426107 0.944663 Cd\n0.896272 0.073062 0.510010 Cd\n0.389106 0.089893 0.582258 Cd\n0.094773 0.610659 0.649492 Cd\n0.617237 0.926107 0.944663 Cd\n0.136579 0.933382 0.870991 Cd\n0.136579 0.566618 0.370991 Cd\n0.096232 0.598649 0.233896 Cd\n0.905227 0.389341 0.149492 Cd\n0.610894 0.589893 0.582258 Cd\n0.041027 0.881238 0.433802 Te\n0.026346 0.604458 0.785216 Te\n0.424398 0.407079 0.235415 Te\n0.578042 0.888598 0.518597 Te\n0.958973 0.118762 0.933802 Te\n0.973654 0.395542 0.285216 Te\n0.575602 0.907079 0.235415 Te\n0.964201 0.095608 0.099199 Te\n0.958973 0.381238 0.433802 Te\n0.428155 0.081318 0.151842 Te\n0.421958 0.111402 0.018597 Te\n0.421958 0.388598 0.518597 Te\n0.489758 0.380432 0.381420 Te\n0.026346 0.895542 0.285216 Te\n0.973654 0.104458 0.785216 Te\n0.571845 0.581318 0.151842 Te\n0.571845 0.918682 0.651842 Te\n0.489758 0.119568 0.881420 Te\n0.510242 0.880432 0.381420 Te\n0.035799 0.904392 0.599199 Te\n0.035799 0.595608 0.099199 Te\n0.041027 0.618762 0.933802 Te\n0.510242 0.619568 0.881420 Te\n0.575602 0.592921 0.735415 Te\n0.578042 0.611402 0.018597 Te\n0.964201 0.404392 0.599199 Te\n0.428155 0.418682 0.651842 Te\n0.424398 0.092921 0.735415 Te\n0.214005 0.312993 0.006727 Cl\n0.216311 0.307260 0.749331 Cl\n0.785995 0.812993 0.006727 Cl\n0.221264 0.296063 0.135592 Cl\n0.718250 0.189967 0.567507 Cl\n0.262832 0.743943 0.190796 Cl\n0.189331 0.322265 0.879118 Cl\n0.216311 0.192740 0.249331 Cl\n0.737168 0.243943 0.190796 Cl\n0.715908 0.337895 0.941660 Cl\n0.284092 0.837895 0.941660 Cl\n0.783689 0.692740 0.249331 Cl\n0.785995 0.687007 0.506727 Cl\n0.310256 0.677128 0.311932 Cl\n0.281750 0.689967 0.567507 Cl\n0.778736 0.796063 0.135592 Cl\n0.715908 0.162105 0.441660 Cl\n0.221264 0.203937 0.635592 Cl\n0.689744 0.177128 0.311932 Cl\n0.689744 0.322872 0.811932 Cl\n0.810669 0.822265 0.879118 Cl\n0.262832 0.756057 0.690796 Cl\n0.189331 0.177735 0.379118 Cl\n0.810669 0.677735 0.379118 Cl\n0.778736 0.703937 0.635592 Cl\n0.783689 0.807260 0.749331 Cl\n0.310256 0.822872 0.811932 Cl\n0.284092 0.662105 0.441660 Cl\n0.718250 0.310033 0.067507 Cl\n0.281750 0.810033 0.067507 Cl\n0.214005 0.187007 0.506727 Cl\n0.737168 0.256057 0.690796 Cl\n0.500593 0.988328 0.018150 O\n0.212067 0.621776 0.877500 O\n0.837432 0.585434 0.999378 O\n0.531521 0.115675 0.948690 O\n0.967117 0.981322 0.805925 O\n0.398530 0.953534 0.150767 O\n0.961258 0.926523 0.222629 O\n0.787933 0.121776 0.877500 O\n0.398400 0.965580 0.723326 O\n0.051201 0.433143 0.660085 O\n0.398530 0.546466 0.650767 O\n0.162568 0.414566 0.499378 O\n0.499407 0.011672 0.518150 O\n0.279492 0.097065 0.794563 O\n0.492176 0.508459 0.373566 O\n0.948799 0.933143 0.660085 O\n0.499407 0.488328 0.018150 O\n0.657463 0.430374 0.272791 O\n0.967117 0.518678 0.305925 O\n0.957556 0.526496 0.578323 O\n0.342537 0.930374 0.272791 O\n0.601600 0.034420 0.223326 O\n0.601470 0.453534 0.150767 O\n0.342537 0.569626 0.772791 O\n0.910615 0.995079 0.947181 O\n0.664945 0.433051 0.613413 O\n0.910615 0.504921 0.447181 O\n0.948799 0.566857 0.160085 O\n0.038742 0.426523 0.222629 O\n0.601600 0.465580 0.723326 O\n0.492176 0.991541 0.873566 O\n0.042444 0.026496 0.578323 O\n0.507824 0.491541 0.873566 O\n0.507824 0.008459 0.373566 O\n0.468479 0.615675 0.948690 O\n0.720508 0.902935 0.294563 O\n0.657463 0.069626 0.772791 O\n0.335055 0.566949 0.113413 O\n0.664945 0.066949 0.113413 O\n0.601470 0.046466 0.650767 O\n0.089385 0.495079 0.947181 O\n0.038742 0.073477 0.722629 O\n0.162568 0.085434 0.999378 O\n0.787933 0.378224 0.377500 O\n0.398400 0.534420 0.223326 O\n0.212067 0.878224 0.377500 O\n0.828290 0.587374 0.893408 O\n0.289255 0.405864 0.588149 O\n0.171710 0.412626 0.393408 O\n0.710745 0.594136 0.088149 O\n0.335055 0.933051 0.613413 O\n0.531521 0.384325 0.448690 O\n0.279492 0.402935 0.294563 O\n0.468479 0.884325 0.448690 O\n0.051201 0.066857 0.160085 O\n0.042444 0.473504 0.078323 O\n0.720508 0.597065 0.794563 O\n0.289255 0.094136 0.088149 O\n0.032883 0.018678 0.305925 O\n0.837432 0.914566 0.499378 O\n0.828290 0.912626 0.393408 O\n0.500593 0.511672 0.518150 O\n0.961258 0.573477 0.722629 O\n0.032883 0.481322 0.805925 O\n0.710745 0.905864 0.588149 O\n0.171710 0.087374 0.893408 O\n0.089385 0.004921 0.447181 O\n0.957556 0.973504 0.078323 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 5.159862516174298,
"density_atomic": 0.05420531842015546,
"volume": 2877.9463814014543,
"volume_molar": 11.109870646495002,
"formula_full": "Cd28 Te28 Cl32 O68",
"formula_reduced": "Cd7Te7Cl8O17",
"formula_anonymous": "A7B7C8D17",
"energy": -746.031705,
"energy_per_atom": -4.7822545192307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.667705,
"band_gap": 3.3398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.438000Z",
"spacegroup": 29
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zn",
"density": 4.38616560011278,
"density_atomic": 0.0822466527591464,
"volume": 1896.733724311373,
"volume_molar": 7.322049661565463,
"formula_full": "Zn28 Cd8 P24 O96",
"formula_reduced": "Zn7Cd2(PO4)6",
"formula_anonymous": "A2B6C7D24",
"energy": -1009.74725987,
"energy_per_atom": -6.472738845320513,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:03.055000Z",
"spacegroup": 1
},
{
"id": "mp-1202508",
"created_at": "2022-09-04T14:39:38.899364Z",
"structure_string": "Co4 Re12 H60 N20 O60\n1.0\n8.132458 0.000000 0.000000\n0.000000 13.349064 0.000000\n-7.973650 0.000000 17.822779\nCo Re H N O\n4 12 60 20 60\ndirect\n0.510908 0.249535 0.640309 Co\n0.510908 0.250465 0.140309 Co\n0.489092 0.750465 0.359691 Co\n0.489092 0.749535 0.859691 Co\n0.806503 0.338874 0.937108 Re\n0.806503 0.161126 0.437108 Re\n0.193497 0.661126 0.062892 Re\n0.193497 0.838874 0.562892 Re\n0.210549 0.368284 0.834484 Re\n0.210549 0.131716 0.334484 Re\n0.789451 0.631716 0.165516 Re\n0.789451 0.868284 0.665516 Re\n0.002621 0.028586 0.880678 Re\n0.002621 0.471414 0.380678 Re\n0.997379 0.971414 0.119322 Re\n0.997379 0.528586 0.619322 Re\n0.307644 0.145571 0.528195 H\n0.307644 0.354429 0.028195 H\n0.692356 0.854429 0.471805 H\n0.692356 0.645571 0.971805 H\n0.441015 0.071320 0.596623 H\n0.441015 0.428680 0.096623 H\n0.558985 0.928680 0.403377 H\n0.558985 0.571320 0.903377 H\n0.523704 0.130266 0.541922 H\n0.523704 0.369734 0.041922 H\n0.476296 0.869734 0.458078 H\n0.476296 0.630266 0.958078 H\n0.778060 0.198121 0.614416 H\n0.778060 0.301879 0.114416 H\n0.221940 0.801879 0.385584 H\n0.221940 0.698121 0.885584 H\n0.810239 0.163602 0.702316 H\n0.810239 0.336398 0.202316 H\n0.189761 0.836398 0.297684 H\n0.189761 0.663602 0.797684 H\n0.843566 0.282244 0.684462 H\n0.843566 0.217756 0.184462 H\n0.156434 0.717756 0.315538 H\n0.156434 0.782244 0.815538 H\n0.562612 0.434922 0.678663 H\n0.562612 0.065078 0.178663 H\n0.437388 0.565078 0.321337 H\n0.437388 0.934922 0.821337 H\n0.715170 0.363420 0.744580 H\n0.715170 0.136580 0.244580 H\n0.284830 0.636580 0.255420 H\n0.284830 0.863420 0.755420 H\n0.501042 0.368783 0.736980 H\n0.501042 0.131217 0.236980 H\n0.498958 0.631217 0.263020 H\n0.498958 0.868783 0.763020 H\n0.241833 0.362082 0.616395 H\n0.241833 0.137918 0.116395 H\n0.758167 0.637918 0.383605 H\n0.758167 0.862082 0.883605 H\n0.218190 0.247755 0.648429 H\n0.218190 0.252245 0.148429 H\n0.781810 0.752245 0.351571 H\n0.781810 0.747755 0.851571 H\n0.177218 0.262555 0.557924 H\n0.177218 0.237445 0.057924 H\n0.822782 0.737445 0.442076 H\n0.822782 0.762555 0.942076 H\n0.567609 0.401893 0.573012 H\n0.567609 0.098107 0.073012 H\n0.432391 0.598107 0.426988 H\n0.432391 0.901893 0.926988 H\n0.374581 0.349035 0.514641 H\n0.374581 0.150965 0.014641 H\n0.625419 0.650965 0.485359 H\n0.625419 0.849035 0.985359 H\n0.572987 0.300973 0.525704 H\n0.572987 0.199027 0.025704 H\n0.427013 0.699027 0.474296 H\n0.427013 0.800973 0.974296 H\n0.437441 0.136785 0.568249 N\n0.437441 0.363215 0.068249 N\n0.562559 0.863215 0.431751 N\n0.562559 0.636785 0.931751 N\n0.765192 0.219868 0.662675 N\n0.765192 0.280132 0.162675 N\n0.234808 0.780132 0.337325 N\n0.234808 0.719868 0.837325 N\n0.581269 0.367991 0.707288 N\n0.581269 0.132009 0.207288 N\n0.418731 0.632009 0.292712 N\n0.418731 0.867991 0.792712 N\n0.257365 0.285549 0.611764 N\n0.257365 0.214451 0.111764 N\n0.742635 0.714451 0.388236 N\n0.742635 0.785549 0.888236 N\n0.504255 0.334869 0.553573 N\n0.504255 0.165131 0.053573 N\n0.495745 0.665131 0.446427 N\n0.495745 0.834869 0.946427 N\n0.734181 0.244624 0.869616 O\n0.734181 0.255376 0.369616 O\n0.265819 0.755376 0.130384 O\n0.265819 0.744624 0.630384 O\n0.720392 0.315939 0.005379 O\n0.720392 0.184061 0.505379 O\n0.279608 0.684061 0.994621 O\n0.279608 0.815939 0.494621 O\n0.043714 0.338045 0.980929 O\n0.043714 0.161955 0.480929 O\n0.956286 0.661955 0.019071 O\n0.956286 0.838045 0.519071 O\n0.727282 0.454610 0.892944 O\n0.727282 0.045390 0.392944 O\n0.272718 0.545390 0.107056 O\n0.272718 0.954610 0.607056 O\n0.974131 0.355591 0.792573 O\n0.974131 0.144409 0.292573 O\n0.025869 0.644409 0.207427 O\n0.025869 0.855591 0.707427 O\n0.294125 0.361067 0.764483 O\n0.294125 0.138933 0.264483 O\n0.705875 0.638933 0.235517 O\n0.705875 0.861067 0.735517 O\n0.270932 0.483360 0.881193 O\n0.270932 0.016640 0.381193 O\n0.729068 0.516640 0.118807 O\n0.729068 0.983360 0.618807 O\n0.307194 0.272379 0.899801 O\n0.307194 0.227621 0.399801 O\n0.692806 0.727621 0.100199 O\n0.692806 0.772379 0.600199 O\n0.128653 0.100662 0.960331 O\n0.128653 0.399338 0.460331 O\n0.871347 0.899338 0.039669 O\n0.871347 0.600662 0.539669 O\n0.981142 0.092038 0.798954 O\n0.981142 0.407962 0.298954 O\n0.018858 0.907962 0.201046 O\n0.018858 0.592038 0.701046 O\n0.789215 0.999740 0.878508 O\n0.789215 0.500260 0.378508 O\n0.210785 0.000260 0.121492 O\n0.210785 0.499740 0.621492 O\n0.119092 0.915737 0.886263 O\n0.119092 0.584263 0.386263 O\n0.880908 0.084263 0.113737 O\n0.880908 0.415737 0.613737 O\n0.512121 0.177349 0.708744 O\n0.512121 0.322651 0.208744 O\n0.487879 0.822651 0.291256 O\n0.487879 0.677349 0.791256 O\n0.810776 0.599151 0.802499 O\n0.810776 0.900849 0.302499 O\n0.189224 0.400849 0.197501 O\n0.189224 0.099151 0.697501 O\n0.475045 0.063660 0.890833 O\n0.475045 0.436340 0.390833 O\n0.524955 0.936340 0.109167 O\n0.524955 0.563660 0.609167 O\n",
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"elements": [
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"Re",
"H",
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"O"
],
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"density": 3.23618629117372,
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"volume": 1934.8534055218852,
"volume_molar": 7.469204844883432,
"formula_full": "Co4 Re12 H60 N20 O60",
"formula_reduced": "CoRe3H15(NO3)5",
"formula_anonymous": "AB3C5D15E15",
"energy": -969.42615765,
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"updated_at": "2021-11-28T01:34:29.912000Z",
"spacegroup": 14
},
{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
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"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
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"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
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"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
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"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
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"structure_string": "K58 Na2 Hg96\n1.0\n17.405627 0.000000 0.000000\n0.000000 17.405627 0.000000\n0.000000 0.000000 17.405627\nK Na Hg\n58 2 96\ndirect\n0.500000 0.000000 0.500000 K\n0.295492 0.867584 0.000000 K\n0.867584 0.000000 0.704508 K\n0.687427 0.312573 0.687427 K\n0.204508 0.500000 0.367584 K\n0.187427 0.812573 0.187427 K\n0.187427 0.812573 0.812573 K\n0.312573 0.312573 0.687427 K\n0.795492 0.500000 0.632416 K\n0.000000 0.704508 0.132416 K\n0.500000 0.500000 0.000000 K\n0.704508 0.132416 0.000000 K\n0.000000 0.295492 0.867584 K\n0.312573 0.687427 0.687427 K\n0.000000 0.750000 0.500000 K\n0.867584 0.000000 0.295492 K\n0.632416 0.204508 0.500000 K\n0.250000 0.000000 0.500000 K\n0.000000 0.500000 0.750000 K\n0.812573 0.187427 0.812573 K\n0.000000 0.500000 0.500000 K\n0.812573 0.187427 0.187427 K\n0.500000 0.750000 0.000000 K\n0.187427 0.187427 0.812573 K\n0.132416 0.000000 0.295492 K\n0.687427 0.687427 0.312573 K\n0.500000 0.000000 0.250000 K\n0.500000 0.632416 0.795492 K\n0.250000 0.500000 0.000000 K\n0.500000 0.000000 0.750000 K\n0.312573 0.687427 0.312573 K\n0.632416 0.795492 0.500000 K\n0.500000 0.367584 0.795492 K\n0.295492 0.132416 0.000000 K\n0.500000 0.367584 0.204508 K\n0.500000 0.250000 0.000000 K\n0.132416 0.000000 0.704508 K\n0.704508 0.867584 0.000000 K\n0.000000 0.250000 0.500000 K\n0.000000 0.295492 0.132416 K\n0.187427 0.187427 0.187427 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.704508 0.867584 K\n0.500000 0.632416 0.204508 K\n0.687427 0.687427 0.687427 K\n0.812573 0.812573 0.812573 K\n0.687427 0.312573 0.312573 K\n0.795492 0.500000 0.367584 K\n0.750000 0.000000 0.500000 K\n0.812573 0.812573 0.187427 K\n0.000000 0.000000 0.500000 K\n0.312573 0.312573 0.312573 K\n0.000000 0.500000 0.000000 K\n0.204508 0.500000 0.632416 K\n0.750000 0.500000 0.000000 K\n0.367584 0.795492 0.500000 K\n0.367584 0.204508 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.091628 0.841968 Hg\n0.403668 0.172774 0.828549 Hg\n0.903668 0.671451 0.672774 Hg\n0.903668 0.328549 0.327226 Hg\n0.672774 0.096332 0.671451 Hg\n0.500000 0.341968 0.408372 Hg\n0.500000 0.341968 0.591628 Hg\n0.827226 0.828549 0.596332 Hg\n0.327226 0.903668 0.671451 Hg\n0.328549 0.672774 0.903668 Hg\n0.341968 0.408372 0.500000 Hg\n0.596332 0.827226 0.828549 Hg\n0.658032 0.591628 0.500000 Hg\n0.828549 0.596332 0.172774 Hg\n0.000000 0.908372 0.841968 Hg\n0.500000 0.815047 0.664333 Hg\n0.815047 0.664333 0.500000 Hg\n0.596332 0.827226 0.171451 Hg\n0.096332 0.671451 0.327226 Hg\n0.596332 0.172774 0.171451 Hg\n0.000000 0.091628 0.158032 Hg\n0.671451 0.327226 0.903668 Hg\n0.596332 0.172774 0.828549 Hg\n0.096332 0.671451 0.672774 Hg\n0.000000 0.164333 0.684953 Hg\n0.828549 0.596332 0.827226 Hg\n0.327226 0.096332 0.671451 Hg\n0.408372 0.500000 0.658032 Hg\n0.903668 0.328549 0.672774 Hg\n0.171451 0.596332 0.172774 Hg\n0.403668 0.827226 0.828549 Hg\n0.591628 0.500000 0.341968 Hg\n0.096332 0.328549 0.672774 Hg\n0.684953 0.000000 0.164333 Hg\n0.172774 0.828549 0.596332 Hg\n0.171451 0.596332 0.827226 Hg\n0.315047 0.000000 0.164333 Hg\n0.184953 0.335667 0.500000 Hg\n0.403668 0.827226 0.171451 Hg\n0.671451 0.672774 0.903668 Hg\n0.664333 0.500000 0.815047 Hg\n0.328549 0.327226 0.903668 Hg\n0.184953 0.664333 0.500000 Hg\n0.658032 0.408372 0.500000 Hg\n0.671451 0.327226 0.096332 Hg\n0.903668 0.671451 0.327226 Hg\n0.671451 0.672774 0.096332 Hg\n0.672774 0.903668 0.671451 Hg\n0.000000 0.908372 0.158032 Hg\n0.091628 0.841968 0.000000 Hg\n0.158032 0.000000 0.091628 Hg\n0.664333 0.500000 0.184953 Hg\n0.835667 0.684953 0.000000 Hg\n0.828549 0.403668 0.827226 Hg\n0.091628 0.158032 0.000000 Hg\n0.408372 0.500000 0.341968 Hg\n0.841968 0.000000 0.091628 Hg\n0.335667 0.500000 0.815047 Hg\n0.500000 0.815047 0.335667 Hg\n0.815047 0.335667 0.500000 Hg\n0.672774 0.903668 0.328549 Hg\n0.827226 0.828549 0.403668 Hg\n0.908372 0.158032 0.000000 Hg\n0.328549 0.327226 0.096332 Hg\n0.827226 0.171451 0.596332 Hg\n0.684953 0.000000 0.835667 Hg\n0.096332 0.328549 0.327226 Hg\n0.827226 0.171451 0.403668 Hg\n0.500000 0.184953 0.664333 Hg\n0.500000 0.658032 0.591628 Hg\n0.327226 0.903668 0.328549 Hg\n0.328549 0.672774 0.096332 Hg\n0.835667 0.315047 0.000000 Hg\n0.591628 0.500000 0.658032 Hg\n0.164333 0.684953 0.000000 Hg\n0.171451 0.403668 0.827226 Hg\n0.828549 0.403668 0.172774 Hg\n0.341968 0.591628 0.500000 Hg\n0.172774 0.171451 0.596332 Hg\n0.500000 0.658032 0.408372 Hg\n0.172774 0.828549 0.403668 Hg\n0.500000 0.184953 0.335667 Hg\n0.403668 0.172774 0.171451 Hg\n0.000000 0.835667 0.315047 Hg\n0.000000 0.164333 0.315047 Hg\n0.335667 0.500000 0.184953 Hg\n0.164333 0.315047 0.000000 Hg\n0.327226 0.096332 0.328549 Hg\n0.172774 0.171451 0.403668 Hg\n0.672774 0.096332 0.328549 Hg\n0.315047 0.000000 0.835667 Hg\n0.908372 0.841968 0.000000 Hg\n0.000000 0.835667 0.684953 Hg\n0.171451 0.403668 0.172774 Hg\n0.841968 0.000000 0.908372 Hg\n0.158032 0.000000 0.908372 Hg\n",
"nsites": 156,
"nelements": 3,
"elements": [
"K",
"Na",
"Hg"
],
"chemical_system": "Hg-K-Na",
"density": 6.7926101087928,
"density_atomic": 0.029583910578065486,
"volume": 5273.136544553501,
"volume_molar": 20.35613494743666,
"formula_full": "K58 Na2 Hg96",
"formula_reduced": "K29NaHg48",
"formula_anonymous": "AB29C48",
"energy": -135.77760397,
"energy_per_atom": -0.8703692562179487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.77760397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.282000Z",
"spacegroup": 223
},
{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
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"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
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"total_magnetization": 104.0072811,
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"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
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},
{
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}
]
}