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{
"id": "mp-709352",
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"structure_string": "Na8 Sc8 P16 H48 C16 O52\n1.0\n18.060317 0.000000 0.000000\n0.000000 18.060317 0.000000\n0.000000 0.000000 5.455292\nNa Sc P H C O\n8 8 16 48 16 52\ndirect\n0.370351 0.033595 0.010038 Na\n0.629649 0.966405 0.010038 Na\n0.466405 0.870351 0.510038 Na\n0.533595 0.129649 0.510038 Na\n0.129649 0.466405 0.489962 Na\n0.870351 0.533595 0.489962 Na\n0.033595 0.629649 0.989962 Na\n0.966405 0.370351 0.989962 Na\n0.331197 0.153482 0.493044 Sc\n0.668803 0.846518 0.493044 Sc\n0.346518 0.831197 0.993044 Sc\n0.653482 0.168803 0.993044 Sc\n0.168803 0.346518 0.006956 Sc\n0.831197 0.653482 0.006956 Sc\n0.153482 0.668803 0.506956 Sc\n0.846518 0.331197 0.506956 Sc\n0.454682 0.182631 0.002970 P\n0.545318 0.817369 0.002970 P\n0.317369 0.954682 0.502970 P\n0.682631 0.045318 0.502970 P\n0.045318 0.317369 0.497030 P\n0.954682 0.682631 0.497030 P\n0.182631 0.545318 0.997030 P\n0.817369 0.454682 0.997030 P\n0.207881 0.154908 0.989981 P\n0.792119 0.845092 0.989981 P\n0.345092 0.707881 0.489981 P\n0.654908 0.292119 0.489981 P\n0.292119 0.345092 0.510019 P\n0.707881 0.654908 0.510019 P\n0.154908 0.792119 0.010019 P\n0.845092 0.207881 0.010019 P\n0.507956 0.300521 0.906837 H\n0.492044 0.699479 0.906837 H\n0.199479 0.007956 0.406837 H\n0.800521 0.992044 0.406837 H\n0.992044 0.199479 0.593163 H\n0.007956 0.800521 0.593163 H\n0.300521 0.492044 0.093163 H\n0.699479 0.507956 0.093163 H\n0.410892 0.297336 0.834480 H\n0.589108 0.702664 0.834480 H\n0.202664 0.910892 0.334480 H\n0.797336 0.089108 0.334480 H\n0.089108 0.202664 0.665520 H\n0.910892 0.797336 0.665520 H\n0.297336 0.589108 0.165520 H\n0.702664 0.410892 0.165520 H\n0.440131 0.308862 0.144265 H\n0.559869 0.691138 0.144265 H\n0.191138 0.940131 0.644265 H\n0.808862 0.059869 0.644265 H\n0.059869 0.191138 0.355735 H\n0.940131 0.808862 0.355735 H\n0.308862 0.559869 0.855735 H\n0.691138 0.440131 0.855735 H\n0.105536 0.083208 0.826667 H\n0.894464 0.916792 0.826667 H\n0.416792 0.605536 0.326667 H\n0.583208 0.394464 0.326667 H\n0.394464 0.416792 0.673333 H\n0.605536 0.583208 0.673333 H\n0.083208 0.894464 0.173333 H\n0.916792 0.105536 0.173333 H\n0.154012 0.034681 0.061948 H\n0.845988 0.965319 0.061948 H\n0.465319 0.654012 0.561948 H\n0.534681 0.345988 0.561948 H\n0.345988 0.465319 0.438052 H\n0.654012 0.534681 0.438052 H\n0.034681 0.845988 0.938052 H\n0.965319 0.154012 0.938052 H\n0.090615 0.106021 0.140987 H\n0.909385 0.893979 0.140987 H\n0.393979 0.590615 0.640987 H\n0.606021 0.409385 0.640987 H\n0.409385 0.393979 0.359013 H\n0.590615 0.606021 0.359013 H\n0.106021 0.909385 0.859013 H\n0.893979 0.090615 0.859013 H\n0.453278 0.282316 0.969318 C\n0.546722 0.717684 0.969318 C\n0.217684 0.953278 0.469318 C\n0.782316 0.046722 0.469318 C\n0.046722 0.217684 0.530682 C\n0.953278 0.782316 0.530682 C\n0.282316 0.546722 0.030682 C\n0.717684 0.453278 0.030682 C\n0.132232 0.088746 0.006348 C\n0.867768 0.911254 0.006348 C\n0.411254 0.632232 0.506348 C\n0.588746 0.367768 0.506348 C\n0.367768 0.411254 0.493652 C\n0.632232 0.588746 0.493652 C\n0.088746 0.867768 0.993652 C\n0.911254 0.132232 0.993652 C\n0.425359 0.160226 0.258394 O\n0.574641 0.839774 0.258394 O\n0.339774 0.925359 0.758394 O\n0.660226 0.074641 0.758394 O\n0.074641 0.339774 0.241606 O\n0.925359 0.660226 0.241606 O\n0.160226 0.574641 0.741606 O\n0.839774 0.425359 0.741606 O\n0.407711 0.148713 0.794371 O\n0.592289 0.851287 0.794371 O\n0.351287 0.907711 0.294371 O\n0.648713 0.092289 0.294371 O\n0.092289 0.351287 0.705629 O\n0.907711 0.648713 0.705629 O\n0.148713 0.592289 0.205629 O\n0.851287 0.407711 0.205629 O\n0.344894 0.035386 0.479432 O\n0.655106 0.964614 0.479432 O\n0.464614 0.844894 0.979432 O\n0.535386 0.155106 0.979432 O\n0.155106 0.464614 0.020568 O\n0.844894 0.535386 0.020568 O\n0.035386 0.655106 0.520568 O\n0.964614 0.344894 0.520568 O\n0.243390 0.145953 0.734582 O\n0.756610 0.854047 0.734582 O\n0.354047 0.743390 0.234582 O\n0.645953 0.256610 0.234582 O\n0.256610 0.354047 0.765418 O\n0.743390 0.645953 0.765418 O\n0.145953 0.756610 0.265418 O\n0.854047 0.243390 0.265418 O\n0.263905 0.133018 0.189889 O\n0.736095 0.866982 0.189889 O\n0.366982 0.763905 0.689889 O\n0.633018 0.236095 0.689889 O\n0.236095 0.366982 0.310111 O\n0.763905 0.633018 0.310111 O\n0.133018 0.736095 0.810111 O\n0.866982 0.263905 0.810111 O\n0.325678 0.267938 0.471621 O\n0.674322 0.732062 0.471621 O\n0.232062 0.825678 0.971621 O\n0.767938 0.174322 0.971621 O\n0.174322 0.232062 0.028379 O\n0.825678 0.767938 0.028379 O\n0.267938 0.674322 0.528379 O\n0.732062 0.325678 0.528379 O\n0.500000 0.000000 0.020390 O\n0.500000 0.000000 0.520390 O\n0.000000 0.500000 0.479610 O\n0.000000 0.500000 0.979610 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Na",
"Sc",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Sc",
"density": 1.970632959366476,
"density_atomic": 0.08317503187617953,
"volume": 1779.3801416310087,
"volume_molar": 7.240322755709912,
"formula_full": "Na8 Sc8 P16 H48 C16 O52",
"formula_reduced": "Na2Sc2P4H12C4O13",
"formula_anonymous": "A2B2C4D4E12F13",
"energy": -960.72758,
"energy_per_atom": -6.491402567567567,
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"band_gap": 0.0,
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"total_magnetization": 7.7598956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.002000Z",
"spacegroup": 86
},
{
"id": "mp-1247683",
"created_at": "2022-09-04T14:44:30.813790Z",
"structure_string": "Ca32 Mn24 Al8 O84\n1.0\n10.904620 -0.010524 -0.062988\n-0.012730 15.308681 0.023206\n-0.061323 0.017870 10.818525\nCa Mn Al O\n32 24 8 84\ndirect\n0.015494 0.134311 0.488310 Ca\n0.013002 0.121356 0.996779 Ca\n0.008992 0.618988 0.512715 Ca\n0.021378 0.618294 0.996919 Ca\n0.525029 0.131196 0.508543 Ca\n0.519125 0.123116 0.975557 Ca\n0.530145 0.623647 0.494617 Ca\n0.539333 0.627595 0.005085 Ca\n0.491256 0.359816 0.007744 Ca\n0.483254 0.382619 0.512512 Ca\n0.501240 0.871116 0.978282 Ca\n0.488739 0.873017 0.496143 Ca\n0.973141 0.385150 0.008097 Ca\n0.990834 0.392300 0.499764 Ca\n0.976151 0.878848 0.001347 Ca\n0.976575 0.868827 0.524586 Ca\n0.224944 0.381409 0.263071 Ca\n0.241785 0.383252 0.746103 Ca\n0.245239 0.889639 0.249485 Ca\n0.234481 0.885743 0.759901 Ca\n0.727618 0.392151 0.255456 Ca\n0.721765 0.382899 0.749702 Ca\n0.738205 0.864798 0.242240 Ca\n0.725452 0.872622 0.748307 Ca\n0.247348 0.127474 0.245379 Ca\n0.282256 0.123953 0.742562 Ca\n0.267277 0.615721 0.267577 Ca\n0.239975 0.622103 0.733149 Ca\n0.730393 0.122782 0.242853 Ca\n0.735139 0.113500 0.750699 Ca\n0.779561 0.626057 0.258690 Ca\n0.782239 0.627039 0.762545 Ca\n0.006721 0.989375 0.252380 Mn\n0.992765 0.996781 0.759242 Mn\n0.997652 0.501312 0.251441 Mn\n0.006260 0.500141 0.757312 Mn\n0.496262 0.500944 0.246829 Mn\n0.502844 0.504297 0.742719 Mn\n0.254427 0.003539 0.001987 Mn\n0.250282 0.500382 0.500855 Mn\n0.746604 0.997170 0.998137 Mn\n0.732776 0.997705 0.511751 Mn\n0.748981 0.499909 0.002699 Mn\n0.754363 0.499006 0.500818 Mn\n0.267153 0.736909 0.995979 Mn\n0.243277 0.759204 0.480657 Mn\n0.768399 0.241199 0.984593 Mn\n0.761735 0.247953 0.490679 Mn\n0.758684 0.748909 0.004420 Mn\n0.757477 0.748143 0.506685 Mn\n0.994155 0.258898 0.750424 Mn\n0.005177 0.749308 0.259989 Mn\n0.008041 0.751737 0.760858 Mn\n0.504029 0.251366 0.745575 Mn\n0.507987 0.746266 0.258713 Mn\n0.505504 0.744699 0.752220 Mn\n0.506808 0.982384 0.227517 Al\n0.483441 0.993618 0.741982 Al\n0.221387 0.002934 0.518926 Al\n0.235451 0.493047 0.020779 Al\n0.246842 0.253425 0.951471 Al\n0.275096 0.241769 0.482845 Al\n0.980687 0.259253 0.260423 Al\n0.506890 0.261805 0.276030 Al\n0.131074 0.780528 0.619745 O\n0.531158 0.231984 0.124528 O\n0.620743 0.274883 0.616056 O\n0.605730 0.768099 0.108880 O\n0.602044 0.768614 0.605625 O\n0.384678 0.215825 0.362389 O\n0.390425 0.228322 0.884291 O\n0.406318 0.734004 0.404604 O\n0.414012 0.726364 0.906584 O\n0.878326 0.198979 0.354121 O\n0.893990 0.193399 0.848324 O\n0.906405 0.731842 0.414012 O\n0.907673 0.730381 0.906275 O\n0.122790 0.227661 0.329098 O\n0.151411 0.234851 0.815791 O\n0.176284 0.748604 0.292241 O\n0.149242 0.730151 0.864472 O\n0.639495 0.233526 0.361925 O\n0.641180 0.234329 0.858561 O\n0.661633 0.732043 0.360017 O\n0.657344 0.736300 0.860171 O\n0.372989 0.263245 0.623446 O\n0.918654 0.244630 0.106619 O\n0.914530 0.255438 0.594500 O\n0.871452 0.773866 0.145135 O\n0.860890 0.773815 0.654846 O\n0.358766 0.474360 0.134837 O\n0.358952 0.480841 0.642739 O\n0.364256 0.017711 0.163881 O\n0.343233 0.998450 0.637213 O\n0.853494 0.482055 0.147709 O\n0.862063 0.479992 0.645367 O\n0.852302 0.995855 0.172591 O\n0.848678 0.986361 0.655819 O\n0.133131 0.026308 0.364897 O\n0.144724 0.027535 0.857142 O\n0.142508 0.507339 0.354707 O\n0.174195 0.513665 0.865274 O\n0.587684 0.032523 0.351733 O\n0.637578 0.999884 0.856881 O\n0.644862 0.520745 0.347817 O\n0.637843 0.525820 0.857908 O\n0.390882 0.012100 0.890612 O\n0.394312 0.515827 0.393341 O\n0.896165 0.011683 0.908746 O\n0.898287 0.522348 0.393417 O\n0.896553 0.515509 0.900565 O\n0.100823 0.476813 0.112930 O\n0.114673 0.487422 0.613519 O\n0.111248 0.994516 0.107191 O\n0.083142 0.995291 0.607031 O\n0.602005 0.476794 0.102740 O\n0.615514 0.480682 0.600322 O\n0.608511 0.978403 0.102911 O\n0.588669 0.978400 0.612789 O\n0.993354 0.374328 0.281470 O\n0.015509 0.378466 0.788916 O\n0.013274 0.873275 0.303516 O\n0.021996 0.871306 0.798041 O\n0.500195 0.376555 0.289772 O\n0.498451 0.379852 0.792915 O\n0.480204 0.872356 0.272746 O\n0.463771 0.868251 0.762719 O\n0.507093 0.124437 0.722200 O\n0.480190 0.625395 0.209992 O\n0.466509 0.626761 0.708365 O\n0.999571 0.625481 0.212660 O\n0.004266 0.625955 0.723776 O\n0.202258 0.176792 0.058774 O\n0.224894 0.134205 0.529850 O\n0.243987 0.619994 0.048686 O\n0.227707 0.636853 0.514838 O\n0.732805 0.121191 0.028944 O\n0.740473 0.120020 0.533663 O\n0.749647 0.626471 0.042741 O\n0.748974 0.625532 0.546873 O\n0.230990 0.354521 0.475963 O\n0.254004 0.367102 0.982765 O\n0.268597 0.890938 0.464237 O\n0.275462 0.859366 0.022170 O\n0.773496 0.374863 0.460171 O\n0.760518 0.366900 0.972716 O\n0.762313 0.881183 0.457992 O\n0.764145 0.874599 0.971612 O\n",
"nsites": 148,
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"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.8258361950117514,
"density_atomic": 0.0819522726659405,
"volume": 1805.929172986914,
"volume_molar": 7.348351136701072,
"formula_full": "Ca32 Mn24 Al8 O84",
"formula_reduced": "Ca8Mn6Al2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1131.27853335,
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"updated_at": "2021-11-28T01:36:41.149000Z",
"spacegroup": 1
},
{
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{
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{
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"updated_at": "2021-11-28T01:36:38.399000Z",
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{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
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{
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{
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}