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{
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"results": [
{
"id": "mp-1221913",
"created_at": "2022-09-04T14:47:06.138677Z",
"structure_string": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78\n1.0\n-0.001022 0.000000 -6.913751\n0.000000 13.433944 0.000000\n16.360366 -6.716972 -3.454467\nNa Mg Mn Be Si Sn O\n6 4 8 12 18 6 78\ndirect\n0.499195 0.500437 0.001393 Na\n0.833775 0.167309 0.333723 Na\n0.166903 0.833719 0.667099 Na\n0.499558 0.000252 0.999610 Na\n0.834138 0.665711 0.331940 Na\n0.166431 0.333287 0.666235 Na\n0.666667 0.712681 0.166667 Mg\n0.000309 0.380320 0.500083 Mg\n0.333024 0.046904 0.833250 Mg\n0.166667 0.453928 0.166667 Mg\n0.499994 0.121706 0.499949 Mn\n0.833339 0.788423 0.833384 Mn\n0.833845 0.545844 0.833678 Mn\n0.166667 0.214778 0.166667 Mn\n0.499488 0.878833 0.499655 Mn\n0.334023 0.286276 0.834068 Mn\n0.666667 0.952510 0.166667 Mn\n0.999310 0.618875 0.499265 Mn\n0.569653 0.204519 0.912795 Be\n0.904672 0.870656 0.245466 Be\n0.235673 0.538002 0.579335 Be\n0.514974 0.707743 0.913265 Be\n0.851423 0.376246 0.246107 Be\n0.181602 0.041078 0.579949 Be\n0.428661 0.791856 0.087867 Be\n0.763680 0.458392 0.420538 Be\n0.097661 0.125334 0.753999 Be\n0.481910 0.296805 0.087226 Be\n0.818359 0.961144 0.420068 Be\n0.151732 0.627797 0.753385 Be\n0.332972 0.501534 0.833795 Si\n0.666667 0.168336 0.166667 Si\n0.000361 0.834405 0.499538 Si\n0.833828 0.331332 0.833614 Si\n0.166667 0.998127 0.166667 Si\n0.499505 0.664384 0.499719 Si\n0.166667 0.666877 0.166667 Si\n0.500001 0.336080 0.500016 Si\n0.833332 0.002731 0.833317 Si\n0.666667 0.499903 0.166667 Si\n0.999946 0.167384 0.500028 Si\n0.333387 0.834023 0.833305 Si\n0.865104 0.750338 0.000787 Si\n0.198458 0.416997 0.333168 Si\n0.531485 0.083241 0.667337 Si\n0.134875 0.250495 0.000165 Si\n0.468229 0.916218 0.332546 Si\n0.801849 0.582572 0.665997 Si\n0.999215 0.500667 0.001700 Sn\n0.331562 0.167238 0.333828 Sn\n0.665356 0.833490 0.667112 Sn\n0.001771 0.000076 0.999505 Sn\n0.334118 0.665634 0.331633 Sn\n0.667978 0.333046 0.666222 Sn\n0.372096 0.718321 0.143397 O\n0.706262 0.385901 0.476926 O\n0.039602 0.052400 0.810071 O\n0.484848 0.425113 0.143400 O\n0.822036 0.090148 0.475137 O\n0.155276 0.756855 0.808527 O\n0.154350 0.552208 0.807939 O\n0.486754 0.218985 0.141302 O\n0.820535 0.885995 0.475075 O\n0.038184 0.255237 0.808192 O\n0.370678 0.921918 0.141498 O\n0.704544 0.588589 0.474637 O\n0.628789 0.280618 0.858696 O\n0.962655 0.947087 0.191835 O\n0.295150 0.613712 0.525142 O\n0.512798 0.577585 0.858258 O\n0.846579 0.244350 0.192031 O\n0.178984 0.910936 0.525395 O\n0.848485 0.448380 0.189933 O\n0.178058 0.114995 0.524807 O\n0.511297 0.781677 0.858196 O\n0.961237 0.741591 0.189936 O\n0.293731 0.408996 0.523263 O\n0.627071 0.075641 0.856407 O\n0.991169 0.851077 0.000218 O\n0.325827 0.518127 0.335052 O\n0.657603 0.184118 0.666844 O\n0.008573 0.149903 0.001227 O\n0.341462 0.816478 0.334681 O\n0.673560 0.483068 0.668229 O\n0.007506 0.349740 0.998281 O\n0.342164 0.017526 0.333115 O\n0.675731 0.683941 0.666490 O\n0.991871 0.648463 0.998652 O\n0.324760 0.315343 0.332106 O\n0.659774 0.981506 0.665105 O\n0.168214 0.545540 0.091667 O\n0.502536 0.214633 0.424311 O\n0.836042 0.881155 0.757658 O\n0.740093 0.546139 0.091631 O\n0.074560 0.213197 0.425192 O\n0.408111 0.879701 0.758389 O\n0.407777 0.380507 0.758307 O\n0.741102 0.047544 0.091306 O\n0.075581 0.714765 0.423897 O\n0.834614 0.375294 0.757589 O\n0.167727 0.042575 0.090969 O\n0.500481 0.708953 0.424177 O\n0.832852 0.451443 0.909156 O\n0.165607 0.118273 0.242365 O\n0.498719 0.784371 0.575744 O\n0.257752 0.457535 0.909436 O\n0.592232 0.122905 0.242028 O\n0.925556 0.788866 0.575026 O\n0.593241 0.621175 0.241703 O\n0.925222 0.287978 0.574944 O\n0.258773 0.954672 0.908141 O\n0.165120 0.620540 0.241667 O\n0.497291 0.290162 0.575675 O\n0.830797 0.956989 0.909022 O\n0.763976 0.710756 0.918068 O\n0.098665 0.379434 0.250921 O\n0.430930 0.043566 0.584469 O\n0.316798 0.206352 0.917070 O\n0.649993 0.872861 0.250008 O\n0.983132 0.538628 0.583906 O\n0.234669 0.295180 0.082413 O\n0.569357 0.959353 0.415265 O\n0.902403 0.625764 0.748864 O\n0.683341 0.789520 0.083326 O\n0.016535 0.455949 0.416263 O\n0.350201 0.121389 0.749427 O\n0.386424 0.748867 0.000399 O\n0.720878 0.415782 0.333398 O\n0.052590 0.082392 0.666968 O\n0.612455 0.249050 0.999935 O\n0.946909 0.915135 0.332934 O\n0.280744 0.582091 0.666366 O\n",
"nsites": 132,
"nelements": 7,
"elements": [
"Na",
"Mg",
"Mn",
"Be",
"Si",
"Sn",
"O"
],
"chemical_system": "Be-Mg-Mn-Na-O-Si-Sn",
"density": 3.5499017523894887,
"density_atomic": 0.08686605390593886,
"volume": 1519.5809417443263,
"volume_molar": 6.932674490452798,
"formula_full": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78",
"formula_reduced": "Na3Mg2Mn4Be6Si9(SnO13)3",
"formula_anonymous": "A2B3C3D4E6F9G39",
"energy": -985.49560977,
"energy_per_atom": -7.465875831590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.56560977,
"band_gap": 0.0712000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0152234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.645000Z",
"spacegroup": 5
},
{
"id": "mp-698272",
"created_at": "2022-09-04T14:47:22.602220Z",
"structure_string": "Mo12 H32 C16 S4 N8 Cl24 O28\n1.0\n15.309369 0.000000 0.000000\n0.000000 11.035370 0.000000\n0.000000 0.079416 12.610820\nMo H C S N Cl O\n12 32 16 4 8 24 28\ndirect\n0.310691 0.649129 0.572105 Mo\n0.810691 0.350871 0.927895 Mo\n0.689309 0.350871 0.427895 Mo\n0.189309 0.649129 0.072105 Mo\n0.107729 0.758311 0.571086 Mo\n0.607729 0.241689 0.928914 Mo\n0.892271 0.241689 0.428914 Mo\n0.392271 0.758311 0.071086 Mo\n0.281669 0.947849 0.551078 Mo\n0.781669 0.052151 0.948922 Mo\n0.718331 0.052151 0.448922 Mo\n0.218331 0.947849 0.051078 Mo\n0.244055 0.210692 0.753865 H\n0.744055 0.789308 0.746135 H\n0.755945 0.789308 0.246135 H\n0.255945 0.210692 0.253865 H\n0.236839 0.223872 0.892156 H\n0.736839 0.776128 0.607844 H\n0.763161 0.776128 0.107844 H\n0.263161 0.223872 0.392156 H\n0.036608 0.393853 0.878197 H\n0.536608 0.606147 0.621803 H\n0.963392 0.606147 0.121803 H\n0.463392 0.393853 0.378197 H\n0.125198 0.361664 0.961766 H\n0.625198 0.638336 0.538234 H\n0.874802 0.638336 0.038234 H\n0.374802 0.361664 0.461766 H\n0.140765 0.451655 0.392025 H\n0.640765 0.548345 0.107975 H\n0.859235 0.548345 0.607975 H\n0.359235 0.451655 0.892025 H\n0.077850 0.031168 0.351256 H\n0.577850 0.968832 0.148744 H\n0.922150 0.968832 0.648744 H\n0.422150 0.031168 0.851256 H\n0.480512 0.806694 0.366873 H\n0.980512 0.193306 0.133127 H\n0.519488 0.193306 0.633127 H\n0.019488 0.806694 0.866873 H\n0.093064 0.194129 0.660171 H\n0.593064 0.805871 0.839829 H\n0.906936 0.805871 0.339829 H\n0.406936 0.194129 0.160171 H\n0.160876 0.526135 0.445065 C\n0.660876 0.473865 0.054935 C\n0.839124 0.473865 0.554935 C\n0.339124 0.526135 0.945065 C\n0.113018 0.976673 0.411346 C\n0.613018 0.023327 0.088654 C\n0.886982 0.023327 0.588654 C\n0.386982 0.976673 0.911346 C\n0.425165 0.806323 0.422746 C\n0.925165 0.193677 0.077254 C\n0.574835 0.193677 0.577254 C\n0.074835 0.806323 0.922746 C\n0.135879 0.300458 0.808361 C\n0.635879 0.699542 0.691639 C\n0.864121 0.699542 0.191639 C\n0.364121 0.300458 0.308361 C\n0.084279 0.313156 0.683813 S\n0.584279 0.686844 0.816187 S\n0.915721 0.686844 0.316187 S\n0.415721 0.313156 0.183813 S\n0.210578 0.240922 0.819077 N\n0.710578 0.759078 0.680923 N\n0.789422 0.759078 0.180923 N\n0.289422 0.240922 0.319077 N\n0.097106 0.355990 0.888458 N\n0.597106 0.644010 0.611542 N\n0.902894 0.644010 0.111542 N\n0.402894 0.355990 0.388458 N\n0.152512 0.945107 0.678026 Cl\n0.652512 0.054893 0.821974 Cl\n0.847488 0.054893 0.321974 Cl\n0.347488 0.945107 0.178026 Cl\n0.371502 0.818027 0.683518 Cl\n0.871502 0.181973 0.816482 Cl\n0.628498 0.181973 0.316482 Cl\n0.128498 0.818027 0.183518 Cl\n0.190743 0.617999 0.703259 Cl\n0.690743 0.382001 0.796741 Cl\n0.809257 0.382001 0.296741 Cl\n0.309257 0.617999 0.203259 Cl\n0.402792 0.494991 0.645060 Cl\n0.902792 0.505009 0.854940 Cl\n0.597208 0.505009 0.354940 Cl\n0.097208 0.494991 0.145060 Cl\n0.964579 0.734730 0.650046 Cl\n0.464579 0.265270 0.849954 Cl\n0.035421 0.265270 0.349954 Cl\n0.535421 0.734730 0.150046 Cl\n0.329106 0.151585 0.604053 Cl\n0.829106 0.848415 0.895947 Cl\n0.670894 0.848415 0.395947 Cl\n0.170894 0.151585 0.104053 Cl\n0.235567 0.775078 0.516136 O\n0.735567 0.224922 0.983864 O\n0.764433 0.224922 0.483864 O\n0.264433 0.775078 0.016136 O\n0.241591 0.525449 0.473519 O\n0.741591 0.474551 0.026481 O\n0.758409 0.474551 0.526481 O\n0.258409 0.525449 0.973519 O\n0.101589 0.600231 0.470670 O\n0.601589 0.399769 0.029330 O\n0.898411 0.399769 0.529330 O\n0.398411 0.600231 0.970670 O\n0.072125 0.885325 0.448988 O\n0.572125 0.114675 0.051012 O\n0.927875 0.114675 0.551012 O\n0.427875 0.885325 0.948988 O\n0.189048 0.015279 0.435445 O\n0.689048 0.984721 0.064555 O\n0.810952 0.984721 0.564555 O\n0.310952 0.015279 0.935445 O\n0.389621 0.906766 0.444079 O\n0.889621 0.093234 0.055921 O\n0.610379 0.093234 0.555921 O\n0.110379 0.906766 0.944079 O\n0.404392 0.700329 0.459106 O\n0.904392 0.299671 0.040894 O\n0.595608 0.299671 0.540894 O\n0.095608 0.700329 0.959106 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 2.271859026623043,
"density_atomic": 0.05820149875534736,
"volume": 2130.5293274532264,
"volume_molar": 10.347054438089888,
"formula_full": "Mo12 H32 C16 S4 N8 Cl24 O28",
"formula_reduced": "Mo3H8C4SN2Cl6O7",
"formula_anonymous": "AB2C3D4E6F7G8",
"energy": -780.22228888,
"energy_per_atom": -6.2921152329032255,
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"is_magnetic": true,
"total_magnetization": 0.0011682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.206000Z",
"spacegroup": 14
},
{
"id": "mp-1203976",
"created_at": "2022-09-04T14:42:50.615958Z",
"structure_string": "Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.240591439151732,
"density_atomic": 0.07692221523269825,
"volume": 1612.0180577858584,
"volume_molar": 7.828870686813108,
"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
"formula_reduced": "CdRe2H26C6S6(N4O3)3",
"formula_anonymous": "AB2C6D6E9F12G26",
"energy": -769.28096687,
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"energy_uncorrected": -742.21496687,
"band_gap": 2.5258000000000003,
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"updated_at": "2021-11-28T01:35:53.092000Z",
"spacegroup": 15
},
{
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}