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{
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{
"id": "mp-1197717",
"created_at": "2022-09-04T14:41:11.946301Z",
"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
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"elements": [
"Pr",
"H",
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"I",
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],
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"density_atomic": 0.06426046596613917,
"volume": 902.5767107036229,
"volume_molar": 9.371455169922442,
"formula_full": "Pr2 H16 C4 S4 I6 N8 O18",
"formula_reduced": "PrH8C2S2I3N4O9",
"formula_anonymous": "AB2C2D3E4F8G9",
"energy": -325.34608391,
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"band_gap": 0.4975,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
},
{
"id": "mp-1223435",
"created_at": "2022-09-04T14:41:20.424849Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mg",
"Si",
"O",
"F"
],
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"density": 2.946526253387682,
"density_atomic": 0.0846625501557576,
"volume": 472.46391617557174,
"volume_molar": 7.113110518075335,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "KNaCaMg5Si8(O11F)2",
"formula_anonymous": "ABCD2E5F8G22",
"energy": -299.17656795,
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"updated_at": "2021-11-28T01:35:08.298000Z",
"spacegroup": 1
},
{
"id": "mp-1223736",
"created_at": "2022-09-04T14:41:53.286312Z",
"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.5812528358415316,
"density_atomic": 0.0647541469103768,
"volume": 772.1513198097208,
"volume_molar": 9.30000787182783,
"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
"formula_reduced": "K6Na3Ti2Al2Si8Cl3O26",
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},
{
"id": "mp-1220771",
"created_at": "2022-09-04T14:41:50.660409Z",
"structure_string": "Rb4 Nb6 C6 S6 N6 Cl12 O4\n1.0\n8.998877 -0.020218 -1.422334\n-3.220180 10.501483 -5.136319\n-0.050880 -0.091304 12.138089\nRb Nb C S N Cl O\n4 6 6 6 6 12 4\ndirect\n0.993325 0.376377 0.147695 Rb\n0.006675 0.623623 0.852305 Rb\n0.481213 0.231929 0.263468 Rb\n0.518787 0.768072 0.736532 Rb\n0.794145 0.847637 0.454353 Nb\n0.205855 0.152363 0.545647 Nb\n0.910252 0.135352 0.632457 Nb\n0.089748 0.864648 0.367543 Nb\n0.887584 0.032429 0.350751 Nb\n0.112416 0.967571 0.649249 Nb\n0.740225 0.080246 0.111331 C\n0.259775 0.919754 0.888669 C\n0.483335 0.610878 0.394600 C\n0.516665 0.389122 0.605400 C\n0.779672 0.346530 0.844572 C\n0.220328 0.653470 0.155428 C\n0.683433 0.103706 0.993121 S\n0.316567 0.896294 0.006879 S\n0.270859 0.548024 0.046394 S\n0.729141 0.451976 0.953606 S\n0.339410 0.498665 0.377307 S\n0.660590 0.501335 0.622693 S\n0.779158 0.065908 0.201870 N\n0.220842 0.934092 0.798130 N\n0.819515 0.269306 0.764014 N\n0.180485 0.730694 0.235986 N\n0.590530 0.696980 0.412609 N\n0.409470 0.303020 0.587391 N\n0.663973 0.981057 0.598803 Cl\n0.336027 0.018943 0.401197 Cl\n0.771456 0.191318 0.481755 Cl\n0.228544 0.808682 0.518245 Cl\n0.869094 0.674396 0.298580 Cl\n0.130906 0.325604 0.701420 Cl\n0.104359 0.211034 0.384750 Cl\n0.895641 0.788966 0.615250 Cl\n0.639559 0.864385 0.279462 Cl\n0.360441 0.135615 0.720538 Cl\n0.976769 0.885134 0.182400 Cl\n0.023231 0.114866 0.817600 Cl\n0.836635 0.411461 0.349689 O\n0.163365 0.588539 0.650311 O\n0.155254 0.179606 0.114587 O\n0.844746 0.820394 0.885413 O\n",
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"formula_full": "Rb4 Nb6 C6 S6 N6 Cl12 O4",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:41:51.169902Z",
"structure_string": "K12 U4 H24 C20 S4 N4 O52\n1.0\n12.266113 0.000000 0.000000\n0.000000 10.919513 0.000000\n0.000000 5.812256 13.095458\nK U H C S N O\n12 4 24 20 4 4 52\ndirect\n0.400505 0.135625 0.082684 K\n0.108400 0.127610 0.896376 K\n0.077018 0.480962 0.656054 K\n0.599495 0.864375 0.917316 K\n0.099495 0.135625 0.582684 K\n0.422982 0.480962 0.156054 K\n0.577018 0.519038 0.843946 K\n0.391600 0.127610 0.396376 K\n0.891600 0.872390 0.103624 K\n0.922982 0.519038 0.343946 K\n0.900505 0.864375 0.417316 K\n0.608400 0.872390 0.603624 K\n0.106154 0.770574 0.813743 U\n0.606154 0.229426 0.686257 U\n0.393846 0.770574 0.313743 U\n0.893846 0.229426 0.186257 U\n0.339475 0.323343 0.514745 H\n0.351396 0.559186 0.940102 H\n0.319251 0.420258 0.947867 H\n0.146835 0.434931 0.905384 H\n0.352036 0.771060 0.966295 H\n0.863812 0.189503 0.441178 H\n0.147964 0.771060 0.466295 H\n0.636188 0.189503 0.941178 H\n0.160525 0.323343 0.014745 H\n0.648604 0.440814 0.059898 H\n0.819251 0.579742 0.552133 H\n0.180749 0.420258 0.447867 H\n0.680749 0.579742 0.052133 H\n0.853165 0.565069 0.094616 H\n0.851396 0.440814 0.559898 H\n0.660525 0.676657 0.485255 H\n0.353165 0.434931 0.405384 H\n0.852036 0.228940 0.533705 H\n0.363812 0.810497 0.058822 H\n0.136188 0.810497 0.558822 H\n0.647964 0.228940 0.033705 H\n0.148604 0.559186 0.440102 H\n0.646835 0.565069 0.594616 H\n0.839475 0.676657 0.985255 H\n0.175470 0.873176 0.166863 C\n0.131744 0.596828 0.083220 C\n0.824530 0.126824 0.833137 C\n0.368256 0.596828 0.583220 C\n0.159878 0.210430 0.219197 C\n0.340122 0.210430 0.719197 C\n0.388644 0.143788 0.829638 C\n0.659878 0.789570 0.280803 C\n0.675470 0.126824 0.333137 C\n0.111356 0.143788 0.329638 C\n0.631744 0.403172 0.416780 C\n0.324530 0.873176 0.666863 C\n0.868256 0.403172 0.916780 C\n0.626434 0.208914 0.225327 C\n0.611356 0.856212 0.170362 C\n0.840122 0.789570 0.780803 C\n0.873566 0.208914 0.725327 C\n0.373566 0.791086 0.774673 C\n0.126434 0.791086 0.274673 C\n0.888644 0.856212 0.670362 C\n0.653894 0.465427 0.295738 S\n0.153894 0.534573 0.204262 S\n0.346106 0.534573 0.704262 S\n0.846106 0.465427 0.795738 S\n0.615790 0.356990 0.506375 N\n0.884210 0.356990 0.006375 N\n0.384210 0.643010 0.493625 N\n0.115790 0.643010 0.993625 N\n0.394103 0.611788 0.298057 O\n0.973665 0.227404 0.713857 O\n0.526335 0.227404 0.213857 O\n0.413805 0.247536 0.648069 O\n0.492452 0.121231 0.831111 O\n0.389882 0.927683 0.329433 O\n0.105897 0.611788 0.798057 O\n0.992452 0.878769 0.668889 O\n0.810829 0.646349 0.055507 O\n0.086195 0.247536 0.148069 O\n0.801459 0.250948 0.652555 O\n0.198541 0.749052 0.347445 O\n0.507548 0.878769 0.168889 O\n0.189171 0.353651 0.944493 O\n0.260250 0.221166 0.205655 O\n0.218845 0.875942 0.665756 O\n0.119047 0.468151 0.463105 O\n0.689171 0.646349 0.555507 O\n0.897264 0.243791 0.473526 O\n0.698541 0.250948 0.152555 O\n0.385533 0.929934 0.592725 O\n0.781155 0.124058 0.334244 O\n0.397264 0.756209 0.026474 O\n0.670286 0.883885 0.094070 O\n0.114467 0.929934 0.092725 O\n0.102736 0.756209 0.526474 O\n0.619047 0.531849 0.036895 O\n0.310829 0.353651 0.444493 O\n0.610118 0.072317 0.670567 O\n0.829714 0.883885 0.594070 O\n0.110118 0.927683 0.829433 O\n0.605897 0.388212 0.701943 O\n0.239750 0.221166 0.705655 O\n0.913805 0.752464 0.851931 O\n0.889882 0.072317 0.170567 O\n0.329714 0.116115 0.905930 O\n0.880953 0.531849 0.536895 O\n0.007548 0.121231 0.331111 O\n0.026335 0.772596 0.286143 O\n0.586195 0.752464 0.351931 O\n0.885533 0.070066 0.907275 O\n0.602736 0.243791 0.973526 O\n0.281155 0.875942 0.165756 O\n0.760250 0.778834 0.294345 O\n0.614467 0.070066 0.407275 O\n0.380953 0.468151 0.963105 O\n0.739750 0.778834 0.794345 O\n0.170286 0.116115 0.405930 O\n0.473665 0.772596 0.786143 O\n0.894103 0.388212 0.201943 O\n0.718845 0.124058 0.834244 O\n0.301459 0.749052 0.847445 O\n",
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"elements": [
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],
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"formula_full": "K12 U4 H24 C20 S4 N4 O52",
"formula_reduced": "K3UH6C5SNO13",
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"energy": -838.3985846200001,
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"spacegroup": 14
},
{
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},
{
"id": "mp-560359",
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{
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{
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"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
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"elements": [
"Sb",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-738718",
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H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 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"density": 1.5516421949266206,
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"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
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},
{
"id": "mp-1204443",
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"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
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"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 H\n0.871358 0.581017 0.513895 H\n0.466270 0.486105 0.418983 H\n0.952375 0.418983 0.013895 H\n0.885253 0.986105 0.581017 H\n0.128642 0.418983 0.486105 H\n0.533730 0.513895 0.581017 H\n0.047625 0.581017 0.986105 H\n0.114747 0.013895 0.418983 H\n0.371358 0.013895 0.081017 H\n0.966270 0.918983 0.986105 H\n0.452375 0.513895 0.918983 H\n0.385253 0.081017 0.486105 H\n0.628642 0.986105 0.918983 H\n0.033730 0.081017 0.013895 H\n0.547625 0.486105 0.081017 H\n0.614747 0.918983 0.513895 H\n0.250000 0.208622 0.291378 H\n0.250000 0.708622 0.791378 H\n0.958622 0.791378 0.791378 H\n0.041378 0.208622 0.208622 H\n0.750000 0.791378 0.708622 H\n0.750000 0.291378 0.208622 H\n0.458622 0.291378 0.291378 H\n0.541378 0.708622 0.708622 H\n0.262678 0.475460 0.223781 S\n0.461919 0.776219 0.524540 S\n0.238138 0.524540 0.723781 S\n0.986459 0.276219 0.475460 S\n0.737322 0.524540 0.776219 S\n0.538081 0.223781 0.475460 S\n0.761862 0.475460 0.276219 S\n0.013541 0.723781 0.524540 S\n0.762678 0.723781 0.975460 S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
"energy_per_atom": -5.911528341458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.31744156,
"band_gap": 5.0684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
}
]
}