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{
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"results": [
{
"id": "mp-1106356",
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"structure_string": "Al4 H12\n1.0\n0.000000 4.524436 4.524436\n4.524436 0.000000 4.524436\n4.524436 4.524436 0.000000\nAl H\n4 12\ndirect\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.803730 0.803730 0.196270 H\n0.196270 0.196270 0.803730 H\n0.803730 0.196270 0.803730 H\n0.196270 0.803730 0.196270 H\n0.196270 0.803730 0.803730 H\n0.803730 0.196270 0.196270 H\n0.446270 0.446270 0.053730 H\n0.053730 0.053730 0.446270 H\n0.446270 0.053730 0.446270 H\n0.053730 0.446270 0.053730 H\n0.053730 0.446270 0.446270 H\n0.446270 0.053730 0.053730 H\n",
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{
"id": "mp-1105606",
"created_at": "2022-09-04T14:42:58.414233Z",
"structure_string": "Ti6 Ge6 Ir6\n1.0\n-3.293699 3.728490 5.662649\n3.293699 -3.728490 5.662649\n3.293699 3.728490 -5.662649\nTi Ge Ir\n6 6 6\ndirect\n0.446865 0.402763 0.455898 Ti\n0.553135 0.009033 0.955898 Ti\n0.024687 0.006983 0.482296 Ti\n0.975313 0.457608 0.982296 Ti\n0.250194 0.579018 0.828824 Ti\n0.749806 0.578631 0.328824 Ti\n0.169681 0.670916 0.505617 Ge\n0.830319 0.335936 0.501236 Ge\n0.665300 0.670916 0.001236 Ge\n0.334700 0.335936 0.005617 Ge\n0.211439 0.961624 0.250186 Ge\n0.788561 0.038747 0.750186 Ge\n0.418921 0.750954 0.418151 Ir\n0.581079 0.999230 0.332033 Ir\n0.832804 0.750954 0.832033 Ir\n0.167196 0.999230 0.918151 Ir\n0.000000 0.255759 0.255759 Ir\n0.500000 0.255759 0.755759 Ir\n",
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],
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"formula_full": "Ti6 Ge6 Ir6",
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"updated_at": "2021-11-28T01:36:04.930000Z",
"spacegroup": 46
},
{
"id": "mp-1102754",
"created_at": "2022-09-04T14:42:58.436245Z",
"structure_string": "U3 Fe4 Ge4\n1.0\n4.114533 0.000000 0.000000\n0.000000 6.486114 0.000000\n-2.057266 -3.243057 6.890807\nU Fe Ge\n3 4 4\ndirect\n0.000000 0.000000 0.000000 U\n0.137044 0.637044 0.274088 U\n0.862956 0.362956 0.725912 U\n0.675771 0.970460 0.351542 Fe\n0.324229 0.029540 0.648458 Fe\n0.324229 0.618918 0.648458 Fe\n0.675771 0.381082 0.351542 Fe\n0.792463 0.792463 0.584926 Ge\n0.207537 0.207537 0.415074 Ge\n0.500000 0.698967 0.000000 Ge\n0.500000 0.301033 0.000000 Ge\n",
"nsites": 11,
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"elements": [
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"Ge"
],
"chemical_system": "Fe-Ge-U",
"density": 11.088727316361839,
"density_atomic": 0.05981601430500748,
"volume": 183.89724102829663,
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"formula_full": "U3 Fe4 Ge4",
"formula_reduced": "U3(FeGe)4",
"formula_anonymous": "A3B4C4",
"energy": -88.97586017999998,
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"spacegroup": 71
},
{
"id": "mp-27807",
"created_at": "2022-09-04T14:42:58.441125Z",
"structure_string": "Mn8 O8 F36\n1.0\n4.365545 8.865611 0.000000\n-4.365545 8.865611 0.000000\n0.000000 1.659032 9.170913\nMn O F\n8 8 36\ndirect\n0.830723 0.322346 0.943551 Mn\n0.258750 0.989536 0.061648 Mn\n0.010464 0.741250 0.438352 Mn\n0.741250 0.010464 0.938352 Mn\n0.989536 0.258750 0.561648 Mn\n0.322346 0.830723 0.443551 Mn\n0.169277 0.677654 0.056449 Mn\n0.677654 0.169277 0.556449 Mn\n0.732024 0.645702 0.282798 O\n0.354298 0.267976 0.217202 O\n0.267976 0.354298 0.717202 O\n0.645702 0.732024 0.782798 O\n0.812919 0.568248 0.180920 O\n0.431752 0.187081 0.319080 O\n0.187081 0.431752 0.819080 O\n0.568248 0.812919 0.680920 O\n0.063161 0.580157 0.089507 F\n0.480486 0.854306 0.083621 F\n0.145694 0.519514 0.416379 F\n0.519514 0.145694 0.916379 F\n0.854306 0.480486 0.583621 F\n0.499474 0.648693 0.348861 F\n0.351307 0.500526 0.151139 F\n0.500526 0.351307 0.651139 F\n0.789246 0.278590 0.522263 F\n0.721410 0.210754 0.977737 F\n0.210754 0.721410 0.477737 F\n0.278590 0.789246 0.022263 F\n0.941683 0.208251 0.768062 F\n0.791749 0.058317 0.731938 F\n0.058317 0.791749 0.231938 F\n0.208251 0.941683 0.268062 F\n0.936839 0.419843 0.910493 F\n0.580157 0.063161 0.589507 F\n0.648693 0.499474 0.848861 F\n0.419843 0.936839 0.410493 F\n0.177947 0.227138 0.603645 F\n0.772862 0.822053 0.896355 F\n0.417094 0.730711 0.615260 F\n0.227138 0.177947 0.103645 F\n0.031365 0.287224 0.372167 F\n0.712776 0.968635 0.127833 F\n0.968635 0.712776 0.627833 F\n0.287224 0.031365 0.872167 F\n0.012624 0.122976 0.048256 F\n0.877024 0.987376 0.451744 F\n0.987376 0.877024 0.951744 F\n0.122976 0.012624 0.548256 F\n0.730711 0.417094 0.115260 F\n0.582906 0.269289 0.384740 F\n0.269289 0.582906 0.884740 F\n0.822053 0.772862 0.396355 F\n",
"nsites": 52,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O",
"density": 2.9273195946203,
"density_atomic": 0.07325101274722495,
"volume": 709.8877960833378,
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"formula_full": "Mn8 O8 F36",
"formula_reduced": "Mn2O2F9",
"formula_anonymous": "A2B2C9",
"energy": -284.4994101,
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"spacegroup": 15
},
{
"id": "mp-734019",
"created_at": "2022-09-04T14:42:58.429718Z",
"structure_string": "Na8 Zn4 H16 O16\n1.0\n6.631598 0.000000 0.000000\n0.000000 8.093787 0.000000\n0.000000 7.497760 8.682765\nNa Zn H O\n8 4 16 16\ndirect\n0.562251 0.486244 0.287916 Na\n0.937749 0.486244 0.787916 Na\n0.437749 0.513756 0.712084 Na\n0.062251 0.513756 0.212084 Na\n0.749053 0.983822 0.507945 Na\n0.750947 0.983822 0.007945 Na\n0.250947 0.016178 0.492055 Na\n0.249053 0.016178 0.992055 Na\n0.748149 0.313471 0.638811 Zn\n0.751851 0.313471 0.138811 Zn\n0.251851 0.686529 0.361189 Zn\n0.248149 0.686529 0.861189 Zn\n0.545391 0.308464 0.974978 H\n0.954609 0.308464 0.474978 H\n0.454609 0.691536 0.025022 H\n0.045391 0.691536 0.525022 H\n0.810302 0.707111 0.962736 H\n0.689698 0.707111 0.462736 H\n0.189698 0.292889 0.037264 H\n0.310302 0.292889 0.537264 H\n0.536116 0.941104 0.222378 H\n0.963884 0.941104 0.722378 H\n0.463884 0.058896 0.777622 H\n0.036116 0.058896 0.277622 H\n0.593030 0.773828 0.758507 H\n0.906970 0.773828 0.258507 H\n0.406970 0.226172 0.241493 H\n0.093030 0.226172 0.741493 H\n0.693556 0.302982 0.976566 O\n0.806444 0.302982 0.476566 O\n0.306444 0.697018 0.023434 O\n0.193556 0.697018 0.523434 O\n0.745596 0.621657 0.566030 O\n0.754404 0.621657 0.066030 O\n0.254404 0.378343 0.433970 O\n0.245596 0.378343 0.933970 O\n0.500641 0.180675 0.771227 O\n0.999359 0.180675 0.271227 O\n0.499359 0.819325 0.228773 O\n0.000641 0.819325 0.728773 O\n0.532415 0.171608 0.299267 O\n0.967585 0.171608 0.799267 O\n0.467585 0.828392 0.700733 O\n0.032415 0.828392 0.200733 O\n",
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"volume": 466.04516845726346,
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"formula_full": "Na8 Zn4 H16 O16",
"formula_reduced": "Na2Zn(HO)4",
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"energy": -216.64106052,
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"spacegroup": 14
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{
"id": "mp-1204836",
"created_at": "2022-09-04T14:42:58.435023Z",
"structure_string": "Rb4 Ta12 Te8 O48\n1.0\n3.989799 0.000000 0.000000\n0.000000 15.215144 0.000000\n0.000000 0.000000 17.765371\nRb Ta Te O\n4 12 8 48\ndirect\n0.214640 0.074090 0.750000 Rb\n0.785360 0.925910 0.250000 Rb\n0.214640 0.425910 0.250000 Rb\n0.785360 0.574090 0.750000 Rb\n0.257546 0.793813 0.750000 Ta\n0.742454 0.206187 0.250000 Ta\n0.257546 0.706187 0.250000 Ta\n0.742454 0.293813 0.750000 Ta\n0.748202 0.150577 0.569361 Ta\n0.251798 0.849423 0.069361 Ta\n0.748202 0.349423 0.430639 Ta\n0.251798 0.650577 0.930639 Ta\n0.251798 0.849423 0.430639 Ta\n0.748202 0.150577 0.930639 Ta\n0.251798 0.650577 0.569361 Ta\n0.748202 0.349423 0.069361 Ta\n0.623098 0.913502 0.596866 Te\n0.376902 0.086498 0.096866 Te\n0.623098 0.586498 0.403134 Te\n0.376902 0.413502 0.903134 Te\n0.376902 0.086498 0.403134 Te\n0.623098 0.913502 0.903134 Te\n0.376902 0.413502 0.596866 Te\n0.623098 0.586498 0.096866 Te\n0.282285 0.931796 0.523583 O\n0.717715 0.068204 0.023583 O\n0.282285 0.568204 0.476417 O\n0.717715 0.431796 0.976417 O\n0.717715 0.068204 0.476417 O\n0.282285 0.931796 0.976417 O\n0.717715 0.431796 0.523583 O\n0.282285 0.568204 0.023583 O\n0.703375 0.031348 0.626717 O\n0.296625 0.968652 0.126717 O\n0.703375 0.468652 0.373283 O\n0.296625 0.531348 0.873283 O\n0.296625 0.968652 0.373283 O\n0.703375 0.031348 0.873283 O\n0.296625 0.531348 0.626717 O\n0.703375 0.468652 0.126717 O\n0.294480 0.895656 0.673721 O\n0.705520 0.104344 0.173721 O\n0.294480 0.604344 0.326279 O\n0.705520 0.395656 0.826279 O\n0.705520 0.104344 0.326279 O\n0.294480 0.895656 0.826279 O\n0.705520 0.395656 0.673721 O\n0.294480 0.604344 0.173721 O\n0.289324 0.708071 0.667827 O\n0.710676 0.291929 0.167827 O\n0.289324 0.791929 0.332173 O\n0.710676 0.208071 0.832173 O\n0.710676 0.291929 0.332173 O\n0.289324 0.708071 0.832173 O\n0.710676 0.208071 0.667827 O\n0.289324 0.791929 0.167827 O\n0.788270 0.801499 0.750000 O\n0.211730 0.198501 0.250000 O\n0.788270 0.698501 0.250000 O\n0.211730 0.301499 0.750000 O\n0.705374 0.250000 0.500000 O\n0.294626 0.750000 0.000000 O\n0.294626 0.750000 0.500000 O\n0.705374 0.250000 0.000000 O\n0.215771 0.146009 0.567334 O\n0.784229 0.853991 0.067334 O\n0.215771 0.353991 0.432666 O\n0.784229 0.646009 0.932666 O\n0.784229 0.853991 0.432666 O\n0.215771 0.146009 0.932666 O\n0.784229 0.646009 0.567334 O\n0.215771 0.353991 0.067334 O\n",
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"formula_full": "Rb4 Ta12 Te8 O48",
"formula_reduced": "RbTa3(TeO6)2",
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"spacegroup": 57
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{
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"structure_string": "K2 Rh1 F6\n1.0\n2.923449 -5.063562 0.000000\n2.923449 5.063562 0.000000\n0.000000 0.000000 4.760998\nK Rh F\n2 1 6\ndirect\n0.333333 0.666667 0.711662 K\n0.666667 0.333333 0.288338 K\n0.000000 0.000000 0.000000 Rh\n0.839010 0.160990 0.773465 F\n0.839010 0.678021 0.773465 F\n0.321979 0.160990 0.773465 F\n0.160990 0.839010 0.226535 F\n0.160990 0.321979 0.226535 F\n0.678021 0.839010 0.226535 F\n",
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"formula_full": "K2 Rh1 F6",
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{
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"structure_string": "Pu8\n1.0\n3.059625 -5.299425 0.000000\n3.059625 5.299425 0.000000\n0.000000 0.000000 5.182756\nPu\n8\ndirect\n0.737358 0.657256 0.750000 Pu\n0.342744 0.080103 0.750000 Pu\n0.080103 0.737358 0.250000 Pu\n0.657256 0.919897 0.250000 Pu\n0.919897 0.262642 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.262642 0.342744 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n",
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{
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"structure_string": "Ac2 Cl2 O2\n1.0\n4.272807 0.000000 0.000000\n0.000000 4.272807 0.000000\n0.000000 0.000000 7.177902\nAc Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.823292 Ac\n0.500000 0.000000 0.176708 Ac\n0.500000 0.000000 0.631623 Cl\n0.000000 0.500000 0.368377 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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