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{
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"results": [
{
"id": "mp-707960",
"created_at": "2022-09-04T14:47:16.859564Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n7.227779 0.000000 0.000000\n1.680361 7.207516 0.000000\n0.848839 1.597070 12.678208\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.957477 0.174936 0.224418 Zn\n0.042523 0.825064 0.775582 Zn\n0.244260 0.040650 0.520091 H\n0.755740 0.959350 0.479909 H\n0.235832 0.168542 0.392926 H\n0.764168 0.831458 0.607074 H\n0.245865 0.485491 0.372990 H\n0.754135 0.514509 0.627010 H\n0.262342 0.593229 0.485887 H\n0.737658 0.406771 0.514113 H\n0.287181 0.427047 0.646983 H\n0.712819 0.572953 0.353017 H\n0.273448 0.189304 0.665737 H\n0.726552 0.810696 0.334263 H\n0.373448 0.652193 0.171024 H\n0.626552 0.347807 0.828976 H\n0.568984 0.493913 0.121379 H\n0.431016 0.506087 0.878621 H\n0.841731 0.599910 0.059425 H\n0.158269 0.400090 0.940575 H\n0.849943 0.834594 0.062962 H\n0.150057 0.165406 0.937038 H\n0.592522 0.039485 0.128522 H\n0.407478 0.960515 0.871478 H\n0.386448 0.958600 0.176107 H\n0.613552 0.041400 0.823893 H\n0.256856 0.316411 0.513722 C\n0.743144 0.683589 0.486278 C\n0.602560 0.762303 0.119484 C\n0.397440 0.237697 0.880516 C\n0.243643 0.163268 0.472496 N\n0.756357 0.836732 0.527504 N\n0.254709 0.477836 0.452516 N\n0.745291 0.522164 0.547484 N\n0.275184 0.309060 0.617441 N\n0.724816 0.690940 0.382559 N\n0.508277 0.625172 0.139302 N\n0.491723 0.374828 0.860698 N\n0.778528 0.729840 0.077416 N\n0.221472 0.270160 0.922584 N\n0.521153 0.933946 0.143773 N\n0.478847 0.066054 0.856227 N\n0.722021 0.238504 0.354378 Cl\n0.277979 0.761496 0.645622 Cl\n0.111366 0.870816 0.269445 Cl\n0.888634 0.129184 0.730555 Cl\n0.813775 0.224529 0.064909 Cl\n0.186225 0.775471 0.935091 Cl\n0.177533 0.355265 0.212080 Cl\n0.822467 0.644735 0.787920 Cl\n",
"nsites": 50,
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"elements": [
"Zn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.6461904295972585,
"density_atomic": 0.0757044923760998,
"volume": 660.4627866943493,
"volume_molar": 7.954799736430453,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -270.70080636,
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"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.692000Z",
"spacegroup": 2
},
{
"id": "mp-1176545",
"created_at": "2022-09-04T14:47:16.949721Z",
"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n-6.963016 6.985678 0.036309\n6.947495 0.020617 6.992025\n6.959935 6.982538 0.008101\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.912911 0.250437 0.339466 Na\n0.907328 0.237389 0.913425 Na\n0.340621 0.248594 0.912592 Na\n0.091901 0.763130 0.651682 Na\n0.496617 0.993349 0.000257 Fe\n0.500151 0.999974 0.501752 Fe\n0.502664 0.501826 0.496835 Fe\n0.000110 0.503619 0.496081 Fe\n0.713268 0.076900 0.710524 C\n0.713838 0.425567 0.360969 C\n0.360161 0.073974 0.714383 C\n0.711976 0.425310 0.714313 C\n0.286081 0.570484 0.288818 C\n0.641289 0.928775 0.284872 C\n0.289185 0.927208 0.287462 C\n0.284262 0.572242 0.640430 C\n0.123849 0.250186 0.122947 S\n0.874340 0.751039 0.874812 S\n0.648127 0.045884 0.138253 O\n0.856766 0.219903 0.595705 O\n0.688309 0.284021 0.359824 O\n0.401565 0.038356 0.317897 O\n0.855801 0.541076 0.359320 O\n0.307676 0.371413 0.069178 O\n0.069733 0.133355 0.056096 O\n0.598995 0.452181 0.360910 O\n0.687640 0.048332 0.854208 O\n0.352242 0.038944 0.602739 O\n0.860409 0.461651 0.689451 O\n0.055263 0.365925 0.067414 O\n0.070022 0.128812 0.307875 O\n0.632778 0.781401 0.315915 O\n0.400525 0.715536 0.148962 O\n0.683608 0.537506 0.598958 O\n0.314801 0.458089 0.402813 O\n0.363213 0.218828 0.685299 O\n0.597669 0.280352 0.856348 O\n0.933575 0.873958 0.689918 O\n0.935480 0.626065 0.937083 O\n0.139267 0.534192 0.315123 O\n0.649259 0.965244 0.394765 O\n0.316837 0.962112 0.141320 O\n0.394869 0.537269 0.644971 O\n0.937218 0.874660 0.935456 O\n0.689797 0.624712 0.935362 O\n0.137541 0.455669 0.647432 O\n0.600370 0.964316 0.681821 O\n0.314161 0.718188 0.635625 O\n0.146637 0.783029 0.401830 O\n0.359290 0.959012 0.856959 O\n",
"nsites": 50,
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"elements": [
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"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.407063692531648,
"density_atomic": 0.0733931930323902,
"volume": 681.2620889505896,
"volume_molar": 8.205312388224183,
"formula_full": "Na4 Fe4 C8 S2 O32",
"formula_reduced": "Na2Fe2C4SO16",
"formula_anonymous": "AB2C2D4E16",
"energy": -365.84832012,
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"energy_uncorrected": -334.84032012,
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"updated_at": "2021-11-28T01:38:05.530000Z",
"spacegroup": 1
},
{
"id": "mp-557864",
"created_at": "2022-09-04T14:47:20.763915Z",
"structure_string": "Fe4 W2 C20 Se4 O20\n1.0\n7.168294 0.000000 0.000000\n0.632070 9.608582 0.000000\n1.845143 1.706126 13.957178\nFe W C Se O\n4 2 20 4 20\ndirect\n0.285546 0.006082 0.273423 Fe\n0.357045 0.326021 0.363693 Fe\n0.714454 0.993918 0.726577 Fe\n0.642955 0.673979 0.636307 Fe\n0.605398 0.728818 0.831864 W\n0.394602 0.271182 0.168136 W\n0.630210 0.387584 0.137446 C\n0.430772 0.589454 0.626206 C\n0.566603 0.155875 0.075327 C\n0.433397 0.844125 0.924673 C\n0.907941 0.044797 0.783095 C\n0.214247 0.487177 0.365328 C\n0.718512 0.527632 0.860916 C\n0.569228 0.410546 0.373794 C\n0.281488 0.472368 0.139084 C\n0.780057 0.754380 0.932434 C\n0.369790 0.612416 0.862554 C\n0.554164 0.127824 0.774260 C\n0.785753 0.512823 0.634672 C\n0.304618 0.252403 0.484471 C\n0.771336 0.079340 0.609417 C\n0.695382 0.747597 0.515529 C\n0.445836 0.872176 0.225740 C\n0.092059 0.955203 0.216905 C\n0.219943 0.245620 0.067566 C\n0.228664 0.920660 0.390583 C\n0.109793 0.220664 0.302052 Se\n0.455622 0.873228 0.688364 Se\n0.544378 0.126772 0.311636 Se\n0.890207 0.779336 0.697948 Se\n0.221300 0.586043 0.120525 O\n0.663778 0.094934 0.020952 O\n0.294973 0.536109 0.617388 O\n0.877409 0.409362 0.633276 O\n0.237198 0.546258 0.879881 O\n0.122591 0.590638 0.366724 O\n0.034011 0.076043 0.817540 O\n0.545417 0.783076 0.197567 O\n0.965989 0.923957 0.182460 O\n0.727653 0.797020 0.436605 O\n0.336222 0.905066 0.979048 O\n0.878986 0.768945 0.988475 O\n0.272347 0.202980 0.563395 O\n0.193900 0.866904 0.468348 O\n0.454583 0.216924 0.802433 O\n0.806100 0.133096 0.531652 O\n0.121014 0.231055 0.011525 O\n0.762802 0.453742 0.120119 O\n0.705027 0.463891 0.382612 O\n0.778700 0.413957 0.879475 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Fe",
"W",
"C",
"Se",
"O"
],
"chemical_system": "C-Fe-O-Se-W",
"density": 2.5341754506654772,
"density_atomic": 0.05201124829670286,
"volume": 961.330512868495,
"volume_molar": 11.578535330754136,
"formula_full": "Fe4 W2 C20 Se4 O20",
"formula_reduced": "Fe2WC10(SeO5)2",
"formula_anonymous": "AB2C2D10E10",
"energy": -388.28690701,
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"updated_at": "2021-11-28T01:38:08.290000Z",
"spacegroup": 2
},
{
"id": "mp-721255",
"created_at": "2022-09-04T14:47:21.281849Z",
"structure_string": "Li20 Si2 P4 O24\n1.0\n6.995757 0.000000 0.000000\n-0.014093 7.000207 0.000000\n-0.052534 -0.167229 10.652578\nLi Si P O\n20 2 4 24\ndirect\n0.985683 0.480723 0.064338 Li\n0.951748 0.480602 0.575298 Li\n0.524797 0.041904 0.438971 Li\n0.490734 0.990968 0.941456 Li\n0.264029 0.728844 0.844875 Li\n0.731825 0.266377 0.718981 Li\n0.200978 0.167599 0.253871 Li\n0.217318 0.242701 0.746939 Li\n0.754285 0.759714 0.644372 Li\n0.454767 0.475222 0.255329 Li\n0.230711 0.735814 0.621223 Li\n0.758391 0.750796 0.135782 Li\n0.221714 0.221930 0.000647 Li\n0.746223 0.757841 0.873050 Li\n0.762426 0.253372 0.309402 Li\n0.183355 0.764487 0.082137 Li\n0.772722 0.215039 0.994139 Li\n0.277505 0.302382 0.508953 Li\n0.752599 0.780077 0.371477 Li\n0.263236 0.794426 0.347643 Li\n0.997154 0.509618 0.824036 Si\n0.504919 0.009946 0.184946 Si\n0.995701 0.033954 0.501334 P\n0.495271 0.490344 0.004959 P\n0.013599 0.515671 0.314381 P\n0.485692 0.995729 0.685988 P\n0.991835 0.837116 0.565725 O\n0.009299 0.206895 0.594462 O\n0.314710 0.489929 0.091787 O\n0.682462 0.487550 0.086584 O\n0.488995 0.305121 0.922582 O\n0.493559 0.680335 0.931498 O\n0.178490 0.045264 0.416768 O\n0.809852 0.045451 0.420782 O\n0.010871 0.684133 0.931362 O\n0.001857 0.305822 0.901243 O\n0.206122 0.514700 0.390233 O\n0.837744 0.512173 0.403481 O\n0.476466 0.194112 0.621781 O\n0.491756 0.835716 0.582524 O\n0.300117 0.010550 0.105170 O\n0.683182 0.002198 0.085524 O\n0.998153 0.338579 0.225287 O\n0.005233 0.702774 0.235646 O\n0.803612 0.533821 0.737310 O\n0.179111 0.524643 0.726626 O\n0.519579 0.817282 0.275294 O\n0.497071 0.199158 0.280905 O\n0.670968 0.982630 0.767931 O\n0.308974 0.970865 0.771769 O\n",
"nsites": 50,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Si",
"density": 2.2373029832882527,
"density_atomic": 0.09584504888711835,
"volume": 521.675356010174,
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"formula_full": "Li20 Si2 P4 O24",
"formula_reduced": "Li10Si(PO6)2",
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"energy": -321.88868309,
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"updated_at": "2021-11-28T01:38:04.746000Z",
"spacegroup": 1
},
{
"id": "mp-721252",
"created_at": "2022-09-04T14:47:11.571741Z",
"structure_string": "Li20 Sn2 P4 Se24\n1.0\n9.083082 0.000000 0.000000\n-0.028975 9.434174 0.000000\n-0.172192 -0.496377 13.786363\nLi Sn P Se\n20 2 4 24\ndirect\n0.989034 0.516293 0.952324 Li\n0.964641 0.517464 0.427549 Li\n0.509518 0.964718 0.544748 Li\n0.497035 0.993522 0.051633 Li\n0.259446 0.289120 0.158527 Li\n0.742605 0.748261 0.283448 Li\n0.215205 0.816469 0.754646 Li\n0.233256 0.758423 0.252943 Li\n0.752156 0.217037 0.351338 Li\n0.461768 0.512625 0.751324 Li\n0.230988 0.224923 0.365574 Li\n0.736050 0.259099 0.857274 Li\n0.247853 0.759530 0.006452 Li\n0.740346 0.261779 0.132046 Li\n0.764889 0.724640 0.688292 Li\n0.221792 0.261837 0.919959 Li\n0.745703 0.759551 0.008935 Li\n0.242203 0.720647 0.484309 Li\n0.785225 0.215527 0.624935 Li\n0.240263 0.212908 0.648740 Li\n0.995923 0.489643 0.183354 Sn\n0.510511 0.990892 0.816057 Sn\n0.992465 0.966076 0.501774 P\n0.492346 0.515315 0.992747 P\n0.008793 0.481613 0.683815 P\n0.487816 0.010357 0.310943 P\n0.988084 0.181772 0.443621 Se\n0.005699 0.790128 0.387027 Se\n0.290170 0.533933 0.898523 Se\n0.689375 0.534314 0.897062 Se\n0.496426 0.698356 0.100465 Se\n0.485663 0.305524 0.059667 Se\n0.201439 0.945393 0.590028 Se\n0.796330 0.946043 0.592844 Se\n0.006012 0.281495 0.058399 Se\n0.000852 0.726190 0.098483 Se\n0.217097 0.485017 0.599124 Se\n0.810789 0.491606 0.587099 Se\n0.486253 0.796666 0.375260 Se\n0.495897 0.182128 0.426231 Se\n0.267940 0.988947 0.910538 Se\n0.731523 0.003364 0.930000 Se\n0.991327 0.664567 0.791153 Se\n0.003743 0.275886 0.760368 Se\n0.762101 0.465757 0.280333 Se\n0.216824 0.478923 0.299177 Se\n0.519434 0.216175 0.715450 Se\n0.488688 0.781513 0.692198 Se\n0.690273 0.013853 0.219494 Se\n0.287628 0.031285 0.216963 Se\n",
"nsites": 50,
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"elements": [
"Li",
"Sn",
"P",
"Se"
],
"chemical_system": "Li-P-Se-Sn",
"density": 3.3666620993457568,
"density_atomic": 0.04232365621367246,
"volume": 1181.3724161157827,
"volume_molar": 14.228781959661074,
"formula_full": "Li20 Sn2 P4 Se24",
"formula_reduced": "Li10Sn(PSe6)2",
"formula_anonymous": "AB2C10D12",
"energy": -204.66962752,
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"updated_at": "2021-11-28T01:37:59.204000Z",
"spacegroup": 1
},
{
"id": "mp-706640",
"created_at": "2022-09-04T14:47:24.561455Z",
"structure_string": "Ca2 Al4 Si8 H8 O28\n1.0\n6.578516 7.476123 0.000000\n-6.578516 7.476123 0.000000\n0.000000 2.594028 7.129740\nCa Al Si H O\n2 4 8 8 28\ndirect\n0.758191 0.758191 0.267493 Ca\n0.241809 0.241809 0.732507 Ca\n0.435862 0.817239 0.260118 Al\n0.182761 0.564138 0.739882 Al\n0.564138 0.182761 0.739882 Al\n0.817239 0.435862 0.260118 Al\n0.622749 0.858127 0.844093 Si\n0.141873 0.377251 0.155907 Si\n0.377251 0.141873 0.155907 Si\n0.858127 0.622749 0.844093 Si\n0.464348 0.697813 0.672875 Si\n0.302187 0.535652 0.327125 Si\n0.535652 0.302187 0.327125 Si\n0.697813 0.464348 0.672875 Si\n0.726474 0.094524 0.276523 H\n0.905476 0.273526 0.723477 H\n0.273526 0.905476 0.723477 H\n0.094524 0.726474 0.276523 H\n0.953369 0.010878 0.320910 H\n0.989122 0.046631 0.679090 H\n0.046631 0.989122 0.679090 H\n0.010878 0.953369 0.320910 H\n0.762288 0.762288 0.768765 O\n0.237712 0.237712 0.231235 O\n0.589458 0.824647 0.074036 O\n0.175353 0.410542 0.925964 O\n0.410542 0.175353 0.925964 O\n0.824647 0.589458 0.074036 O\n0.524050 0.753192 0.446177 O\n0.246808 0.475950 0.553823 O\n0.475950 0.246808 0.553823 O\n0.753192 0.524050 0.446177 O\n0.491353 0.809910 0.784304 O\n0.190090 0.508647 0.215696 O\n0.508647 0.190090 0.215696 O\n0.809910 0.491353 0.784304 O\n0.352314 0.981360 0.250724 O\n0.018640 0.647686 0.749276 O\n0.647686 0.018640 0.749276 O\n0.981360 0.352314 0.250724 O\n0.548225 0.548225 0.742779 O\n0.451775 0.451775 0.257221 O\n0.298339 0.686889 0.724651 O\n0.313111 0.701661 0.275349 O\n0.701661 0.313111 0.275349 O\n0.686889 0.298339 0.724651 O\n0.725763 0.992701 0.300023 O\n0.007299 0.274237 0.699977 O\n0.274237 0.007299 0.699977 O\n0.992701 0.725763 0.300023 O\n",
"nsites": 50,
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"elements": [
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"H",
"O"
],
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"volume": 701.3068189363714,
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"formula_full": "Ca2 Al4 Si8 H8 O28",
"formula_reduced": "CaAl2Si4(H2O7)2",
"formula_anonymous": "AB2C4D4E14",
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"updated_at": "2021-11-28T01:38:05.086000Z",
"spacegroup": 12
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