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{
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{
"id": "mp-698430",
"created_at": "2022-09-04T14:40:03.422127Z",
"structure_string": "Mn4 H36 C4 N4 Cl12 O8\n1.0\n9.076601 0.000000 0.000000\n0.000000 7.800704 0.000000\n0.000000 0.386233 11.666764\nMn H C N Cl O\n4 36 4 4 12 8\ndirect\n0.499656 0.960283 0.750383 Mn\n0.999656 0.039717 0.749617 Mn\n0.500344 0.039717 0.249617 Mn\n0.000344 0.960283 0.250383 Mn\n0.625997 0.539000 0.742327 H\n0.125997 0.461000 0.757673 H\n0.374003 0.461000 0.257673 H\n0.874003 0.539000 0.242327 H\n0.568669 0.401584 0.849378 H\n0.068669 0.598416 0.650622 H\n0.431331 0.598416 0.150622 H\n0.931331 0.401584 0.349378 H\n0.698531 0.340305 0.761639 H\n0.198531 0.659695 0.738361 H\n0.301469 0.659695 0.238361 H\n0.801469 0.340305 0.261639 H\n0.321224 0.193383 0.868820 H\n0.821224 0.806617 0.631180 H\n0.678776 0.806617 0.131180 H\n0.178776 0.193383 0.368820 H\n0.462520 0.165465 0.945674 H\n0.962520 0.834535 0.554326 H\n0.537480 0.834535 0.054326 H\n0.037480 0.165465 0.445674 H\n0.505031 0.194418 0.557468 H\n0.005031 0.805582 0.942532 H\n0.494969 0.805582 0.442532 H\n0.994969 0.194418 0.057468 H\n0.669779 0.175491 0.599645 H\n0.169779 0.824509 0.900355 H\n0.330221 0.824509 0.400355 H\n0.830221 0.175491 0.099645 H\n0.851292 0.603292 0.837233 H\n0.351292 0.396708 0.662767 H\n0.148708 0.396708 0.162767 H\n0.648708 0.603292 0.337233 H\n0.793357 0.447948 0.958614 H\n0.293357 0.552052 0.541386 H\n0.206643 0.552052 0.041386 H\n0.706643 0.447948 0.458614 H\n0.772427 0.516086 0.877910 C\n0.272427 0.483914 0.622090 C\n0.227573 0.483914 0.122090 C\n0.727573 0.516086 0.377910 C\n0.660329 0.446475 0.804534 N\n0.160329 0.553525 0.695466 N\n0.339671 0.553525 0.195466 N\n0.839671 0.446475 0.304534 N\n0.411574 0.736662 0.891524 Cl\n0.911574 0.263338 0.608476 Cl\n0.588426 0.263338 0.108476 Cl\n0.088426 0.736662 0.391524 Cl\n0.596797 0.738149 0.616095 Cl\n0.096797 0.261851 0.883905 Cl\n0.403203 0.261851 0.383905 Cl\n0.903203 0.738149 0.116095 Cl\n0.749120 0.014552 0.844469 Cl\n0.249120 0.985448 0.655531 Cl\n0.250880 0.985448 0.155531 Cl\n0.750880 0.014552 0.344469 Cl\n0.429224 0.176106 0.864738 O\n0.929224 0.823894 0.635262 O\n0.570776 0.823894 0.135262 O\n0.070776 0.176106 0.364738 O\n0.566490 0.176600 0.626592 O\n0.066490 0.823400 0.873408 O\n0.433510 0.823400 0.373408 O\n0.933510 0.176600 0.126592 O\n",
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"elements": [
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"N",
"Cl",
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],
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"density": 1.8364057681132444,
"density_atomic": 0.08231925975160477,
"volume": 826.0521317269787,
"volume_molar": 7.315591488761658,
"formula_full": "Mn4 H36 C4 N4 Cl12 O8",
"formula_reduced": "MnH9CNCl3O2",
"formula_anonymous": "ABCD2E3F9",
"energy": -351.12680033000004,
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"updated_at": "2021-11-28T01:35:04.556000Z",
"spacegroup": 14
},
{
"id": "mp-1197884",
"created_at": "2022-09-04T14:40:03.755802Z",
"structure_string": "V1 H17 C4 S4 O20 F12\n1.0\n8.934390 0.000000 0.000000\n0.813989 9.024286 0.000000\n2.143967 2.883888 8.442193\nV H C S O F\n1 17 4 4 20 12\ndirect\n0.000000 0.000000 0.000000 V\n0.172066 0.250229 0.816195 H\n0.827934 0.749771 0.183805 H\n0.993431 0.316548 0.846824 H\n0.006569 0.683452 0.153176 H\n0.821819 0.902109 0.850184 H\n0.178181 0.097891 0.149816 H\n0.764359 0.080293 0.844546 H\n0.235641 0.919707 0.155454 H\n0.142585 0.820345 0.826752 H\n0.857415 0.179655 0.173248 H\n0.277296 0.934091 0.831013 H\n0.722704 0.065909 0.168987 H\n0.500000 0.500000 0.000000 H\n0.415289 0.310923 0.096937 H\n0.584711 0.689077 0.903063 H\n0.560724 0.318545 0.952359 H\n0.439276 0.681455 0.047641 H\n0.422501 0.781858 0.471931 C\n0.577499 0.218142 0.528069 C\n0.932001 0.708568 0.552828 C\n0.067999 0.291432 0.447172 C\n0.505733 0.826425 0.254701 S\n0.494267 0.173575 0.745299 S\n0.909167 0.638731 0.772993 S\n0.090833 0.361269 0.227007 S\n0.061507 0.221485 0.860786 O\n0.938493 0.778515 0.139214 O\n0.845190 0.998124 0.871027 O\n0.154810 0.001876 0.128973 O\n0.166430 0.906217 0.862132 O\n0.833570 0.093783 0.137868 O\n0.637792 0.720767 0.244719 O\n0.362208 0.279233 0.755281 O\n0.540424 0.993425 0.199116 O\n0.459576 0.006575 0.800884 O\n0.379673 0.788675 0.193720 O\n0.620327 0.211325 0.806280 O\n0.055611 0.671647 0.798471 O\n0.944389 0.328353 0.201529 O\n0.870792 0.473636 0.822132 O\n0.129208 0.526364 0.177868 O\n0.779249 0.736685 0.824890 O\n0.220751 0.263315 0.175110 O\n0.518120 0.358877 0.042182 O\n0.481880 0.641123 0.957818 O\n0.293065 0.869603 0.492895 F\n0.706935 0.130397 0.507105 F\n0.387843 0.629333 0.542158 F\n0.612157 0.370667 0.457842 F\n0.524985 0.819082 0.541314 F\n0.475015 0.180918 0.458686 F\n0.062447 0.647786 0.484889 F\n0.937553 0.352214 0.515111 F\n0.940056 0.866501 0.496252 F\n0.059944 0.133499 0.503748 F\n0.810927 0.663724 0.513577 F\n0.189073 0.336276 0.486423 F\n",
"nsites": 58,
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],
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"formula_full": "V1 H17 C4 S4 O20 F12",
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"spacegroup": 2
},
{
"id": "mp-766011",
"created_at": "2022-09-04T14:40:03.897931Z",
"structure_string": "Li6 V2 Cr2 P4 H4 O20\n1.0\n-0.605841 -1.977738 4.744938\n5.583171 -0.096375 0.080541\n0.384008 12.396596 4.763052\nLi V Cr P H O\n6 2 2 4 4 20\ndirect\n0.363903 0.991564 0.418668 Li\n0.863712 0.491307 0.918774 Li\n0.090638 0.457567 0.157112 Li\n0.590632 0.957772 0.657115 Li\n0.422094 0.759615 0.074026 Li\n0.922183 0.259870 0.573896 Li\n0.251048 0.253452 0.750867 V\n0.751488 0.753418 0.250656 V\n0.504731 0.507203 0.494762 Cr\n0.004875 0.006985 0.994788 Cr\n0.549732 0.244147 0.108600 P\n0.049827 0.744304 0.608489 P\n0.958442 0.257848 0.375973 P\n0.458436 0.757695 0.876039 P\n0.165077 0.914148 0.171568 H\n0.665122 0.414347 0.671601 H\n0.305917 0.619971 0.334120 H\n0.805735 0.119708 0.834149 H\n0.469432 0.690963 0.366289 O\n0.969376 0.190614 0.866332 O\n0.529470 0.024416 0.180892 O\n0.029506 0.524627 0.680694 O\n0.005910 0.017675 0.329740 O\n0.505972 0.517328 0.829911 O\n0.340506 0.200099 0.023402 O\n0.840547 0.700193 0.523346 O\n0.827887 0.278387 0.062819 O\n0.327983 0.778548 0.562766 O\n0.692791 0.242470 0.430643 O\n0.192553 0.742365 0.930549 O\n0.172050 0.299326 0.463578 O\n0.671747 0.799128 0.963800 O\n0.497387 0.482710 0.159704 O\n0.997461 0.982957 0.659563 O\n0.985388 0.466555 0.298038 O\n0.485381 0.966431 0.798168 O\n0.042560 0.812053 0.128325 O\n0.542543 0.312251 0.628369 O\n",
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{
"id": "mp-1199405",
"created_at": "2022-09-04T14:40:04.591861Z",
"structure_string": "H32 Au2 C24 S4 N6 O8\n1.0\n6.204537 -0.391759 -0.798248\n-2.396389 9.582979 -2.020811\n-0.282875 0.153945 17.142624\nH Au C S N O\n32 2 24 4 6 8\ndirect\n0.934578 0.911410 0.295340 H\n0.065422 0.088590 0.704660 H\n0.895063 0.939377 0.396145 H\n0.104937 0.060623 0.603855 H\n0.282762 0.775175 0.945564 H\n0.717238 0.224825 0.054436 H\n0.077747 0.622423 0.952395 H\n0.922253 0.377577 0.047605 H\n0.356683 0.417606 0.355655 H\n0.643317 0.582394 0.644345 H\n0.324872 0.544516 0.439124 H\n0.675128 0.455484 0.560876 H\n0.118909 0.371441 0.403982 H\n0.881091 0.628559 0.596018 H\n0.093141 0.360185 0.223363 H\n0.906859 0.639815 0.776637 H\n0.863659 0.309510 0.275225 H\n0.136341 0.690490 0.724775 H\n0.868671 0.439056 0.215621 H\n0.131329 0.560944 0.784379 H\n0.827402 0.480269 0.388275 H\n0.172598 0.519731 0.611725 H\n0.034594 0.652594 0.423662 H\n0.965406 0.347406 0.576338 H\n0.840374 0.609023 0.326827 H\n0.159626 0.390977 0.673173 H\n0.151835 0.674244 0.263921 H\n0.848165 0.325756 0.736079 H\n0.358305 0.710913 0.356918 H\n0.641695 0.289087 0.643082 H\n0.365320 0.586502 0.267680 H\n0.634680 0.413498 0.732320 H\n0.103433 0.980377 0.156349 Au\n0.896567 0.019623 0.843651 Au\n0.392786 0.089519 0.342159 C\n0.607214 0.910481 0.657841 C\n0.210031 0.041030 0.381076 C\n0.789969 0.958970 0.618924 C\n0.603813 0.771044 0.076209 C\n0.396187 0.228956 0.923791 C\n0.381606 0.685649 0.034682 C\n0.618394 0.314351 0.965318 C\n0.541181 0.174462 0.420284 C\n0.458819 0.825538 0.579716 C\n0.349413 0.120568 0.462110 C\n0.650587 0.879432 0.537890 C\n0.602102 0.686150 0.137760 C\n0.397898 0.313850 0.862240 C\n0.366801 0.593453 0.092165 C\n0.633199 0.406547 0.907835 C\n0.236154 0.457040 0.386154 C\n0.763846 0.542960 0.613846 C\n0.971843 0.396043 0.255147 C\n0.028157 0.603957 0.744853 C\n0.937230 0.568601 0.370033 C\n0.062770 0.431399 0.629967 C\n0.256323 0.630486 0.302409 C\n0.743677 0.369514 0.697591 C\n0.445288 0.067314 0.247269 S\n0.554712 0.932686 0.752731 S\n0.779643 0.915023 0.057075 S\n0.220357 0.084977 0.942925 S\n0.997830 0.958897 0.355557 N\n0.002170 0.041103 0.644443 N\n0.240794 0.690351 0.970481 N\n0.759206 0.309649 0.029519 N\n0.100862 0.512801 0.328208 N\n0.899138 0.487199 0.671792 N\n0.735854 0.258760 0.441664 O\n0.264146 0.741240 0.558336 O\n0.320019 0.137378 0.532945 O\n0.679981 0.862622 0.467055 O\n0.732380 0.692679 0.201044 O\n0.267620 0.307321 0.798956 O\n0.220762 0.488933 0.100385 O\n0.779238 0.511067 0.899615 O\n",
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"formula_full": "H32 Au2 C24 S4 N6 O8",
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},
{
"id": "mp-1236109",
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"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
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{
"id": "mp-1234671",
"created_at": "2022-09-04T14:40:09.500345Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.602405 0.469380 -1.273261\n-0.920658 7.800906 -2.632085\n-0.329367 -0.292128 9.612946\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.045244 0.778757 0.012207 Sr\n0.857506 0.315884 0.981520 Sr\n0.462939 0.122211 0.078483 Mg\n0.046523 0.308395 0.618494 Zn\n0.079707 0.682107 0.443551 Zn\n0.684980 0.767943 0.520455 Sn\n0.474312 0.102903 0.483014 Sn\n0.368393 0.461770 0.198852 P\n0.577634 0.527801 0.733789 P\n0.780061 0.990349 0.261453 P\n0.247952 0.035471 0.778824 P\n0.680860 0.566851 0.906538 O\n0.621617 0.414474 0.182018 O\n0.661368 0.687011 0.703056 O\n0.061305 0.172750 0.755907 O\n0.299620 0.492682 0.678184 O\n0.249347 0.899064 0.624281 O\n0.829104 0.141269 0.420302 O\n0.185410 0.965240 0.897237 O\n0.235794 0.290587 0.176608 O\n0.812327 0.047624 0.129429 O\n0.216577 0.540110 0.084373 O\n0.375811 0.594379 0.368352 O\n0.701195 0.364559 0.646735 O\n0.495664 0.959233 0.222429 O\n0.931690 0.836780 0.269034 O\n0.499201 0.128237 0.865501 O\n",
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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{
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{
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{
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}