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{
"id": "mp-1097032",
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"structure_string": "Cr32 N64\n1.0\n13.873228 -0.000000 0.000000\n0.000000 13.873228 0.000000\n0.000000 0.000000 14.393114\nCr N\n32 64\ndirect\n0.377282 0.118953 0.616028 Cr\n0.622718 0.881047 0.616028 Cr\n0.881047 0.377282 0.116028 Cr\n0.118953 0.622718 0.116028 Cr\n0.622718 0.118953 0.383972 Cr\n0.377282 0.881047 0.383972 Cr\n0.118953 0.377282 0.883972 Cr\n0.881047 0.622718 0.883972 Cr\n0.622718 0.881047 0.383972 Cr\n0.377282 0.118953 0.383972 Cr\n0.118953 0.622718 0.883972 Cr\n0.881047 0.377282 0.883972 Cr\n0.377282 0.881047 0.616028 Cr\n0.622718 0.118953 0.616028 Cr\n0.881047 0.622718 0.116028 Cr\n0.118953 0.377282 0.116028 Cr\n0.376056 0.500000 0.617204 Cr\n0.623944 0.500000 0.617204 Cr\n0.500000 0.376056 0.117204 Cr\n0.500000 0.623944 0.117204 Cr\n0.623944 0.500000 0.382796 Cr\n0.376056 0.500000 0.382796 Cr\n0.500000 0.376056 0.882796 Cr\n0.500000 0.623944 0.882796 Cr\n0.309512 0.309512 0.750000 Cr\n0.690488 0.690488 0.750000 Cr\n0.690488 0.309512 0.250000 Cr\n0.309512 0.690488 0.250000 Cr\n0.690488 0.690488 0.250000 Cr\n0.309512 0.309512 0.250000 Cr\n0.309512 0.690488 0.750000 Cr\n0.690488 0.309512 0.750000 Cr\n0.325886 0.400759 0.670827 N\n0.674114 0.599241 0.670827 N\n0.599241 0.325886 0.170827 N\n0.400759 0.674114 0.170827 N\n0.674114 0.400759 0.329173 N\n0.325886 0.599241 0.329173 N\n0.400759 0.325886 0.829173 N\n0.599241 0.674114 0.829173 N\n0.674114 0.599241 0.329173 N\n0.325886 0.400759 0.329173 N\n0.400759 0.674114 0.829173 N\n0.599241 0.325886 0.829173 N\n0.325886 0.599241 0.670827 N\n0.674114 0.400759 0.670827 N\n0.599241 0.674114 0.170827 N\n0.400759 0.325886 0.170827 N\n0.325907 0.201037 0.691997 N\n0.674093 0.798963 0.691997 N\n0.798963 0.325907 0.191997 N\n0.201037 0.674093 0.191997 N\n0.674093 0.201037 0.308003 N\n0.325907 0.798963 0.308003 N\n0.201037 0.325907 0.808003 N\n0.798963 0.674093 0.808003 N\n0.674093 0.798963 0.308003 N\n0.325907 0.201037 0.308003 N\n0.201037 0.674093 0.808003 N\n0.798963 0.325907 0.808003 N\n0.325907 0.798963 0.691997 N\n0.674093 0.201037 0.691997 N\n0.798963 0.674093 0.191997 N\n0.201037 0.325907 0.191997 N\n0.351620 0.140967 0.500000 N\n0.648380 0.859033 0.500000 N\n0.859033 0.351620 0.000000 N\n0.140967 0.648380 -0.000000 N\n0.648380 0.140967 0.500000 N\n0.351620 0.859033 0.500000 N\n0.140967 0.351620 -0.000000 N\n0.859033 0.648380 0.000000 N\n0.130602 0.500000 0.128239 N\n0.869398 0.500000 0.128239 N\n0.500000 0.130602 0.628239 N\n0.500000 0.869398 0.628239 N\n0.869398 0.500000 0.871761 N\n0.130602 0.500000 0.871761 N\n0.500000 0.130602 0.371761 N\n0.500000 0.869398 0.371761 N\n0.348558 0.000000 0.641125 N\n0.651442 -0.000000 0.641125 N\n-0.000000 0.348558 0.141125 N\n0.000000 0.651442 0.141125 N\n0.651442 -0.000000 0.358875 N\n0.348558 0.000000 0.358875 N\n-0.000000 0.348558 0.858875 N\n0.000000 0.651442 0.858875 N\n0.351544 0.500000 0.500000 N\n0.648456 0.500000 0.500000 N\n0.500000 0.351544 0.000000 N\n0.500000 0.648456 -0.000000 N\n0.500000 0.500000 0.631972 N\n0.500000 0.500000 0.131972 N\n0.500000 0.500000 0.368028 N\n0.500000 0.500000 0.868028 N\n",
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"formula_full": "Cr32 N64",
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{
"id": "mp-1193569",
"created_at": "2022-09-04T14:47:55.386647Z",
"structure_string": "La4 S4 O20\n1.0\n12.912673 0.000000 0.000000\n0.000000 4.642161 0.000000\n0.000000 2.638313 6.715601\nLa S O\n4 4 20\ndirect\n0.429802 0.157190 0.195735 La\n0.070198 0.157190 0.695735 La\n0.570198 0.842810 0.804265 La\n0.929802 0.842810 0.304265 La\n0.142513 0.393706 0.115312 S\n0.357487 0.393706 0.615312 S\n0.857487 0.606294 0.884688 S\n0.642513 0.606294 0.384688 S\n0.241540 0.233635 0.188264 O\n0.258460 0.233635 0.688264 O\n0.758460 0.766365 0.811736 O\n0.741540 0.766365 0.311736 O\n0.566716 0.266673 0.940688 O\n0.933284 0.266673 0.440688 O\n0.433284 0.733327 0.059312 O\n0.066716 0.733327 0.559312 O\n0.340878 0.683633 0.446484 O\n0.159122 0.683633 0.946484 O\n0.659122 0.316367 0.553516 O\n0.840878 0.316367 0.053516 O\n0.428648 0.185294 0.555974 O\n0.071352 0.185294 0.055974 O\n0.571352 0.814706 0.444026 O\n0.928648 0.814706 0.944026 O\n0.590151 0.544070 0.214694 O\n0.909849 0.544070 0.714694 O\n0.409849 0.455930 0.785306 O\n0.090151 0.455930 0.285306 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "La4 S4 O20",
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"updated_at": "2021-11-28T01:38:18.222000Z",
"spacegroup": 14
},
{
"id": "mp-974364",
"created_at": "2022-09-04T14:47:55.388715Z",
"structure_string": "Ru1 Au3\n1.0\n-2.087846 2.087846 3.921684\n2.087846 -2.087846 3.921684\n2.087846 2.087846 -3.921684\nRu Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ru\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"density": 16.803767675813184,
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"formula_full": "Ru1 Au3",
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"spacegroup": 139
},
{
"id": "mp-769159",
"created_at": "2022-09-04T14:47:55.392208Z",
"structure_string": "Li4 Cu4 P4 H8 O20\n1.0\n6.990260 0.000000 0.000000\n0.000000 6.138075 0.000000\n0.000000 0.598792 9.811472\nLi Cu P H O\n4 4 4 8 20\ndirect\n0.414181 0.403303 0.343413 Li\n0.085819 0.903303 0.343413 Li\n0.914181 0.096697 0.656587 Li\n0.585819 0.596697 0.656587 Li\n0.202770 0.214282 0.011657 Cu\n0.297230 0.714282 0.011657 Cu\n0.702770 0.285718 0.988343 Cu\n0.797230 0.785718 0.988343 Cu\n0.527478 0.001835 0.192568 P\n0.972522 0.501835 0.192568 P\n0.027478 0.498165 0.807432 P\n0.472522 0.998165 0.807432 P\n0.728557 0.150370 0.414788 H\n0.894097 0.320402 0.437498 H\n0.771443 0.650370 0.414788 H\n0.605903 0.820402 0.437498 H\n0.394097 0.179598 0.562502 H\n0.228557 0.349630 0.585212 H\n0.105903 0.679598 0.562502 H\n0.271443 0.849630 0.585212 H\n0.462051 0.191711 0.084362 O\n0.037949 0.691711 0.084362 O\n0.766524 0.441868 0.149670 O\n0.733476 0.941868 0.149670 O\n0.119864 0.311630 0.188532 O\n0.380136 0.811630 0.188532 O\n0.525597 0.089560 0.335142 O\n0.974403 0.589560 0.335142 O\n0.850672 0.171552 0.464950 O\n0.649328 0.671552 0.464950 O\n0.350672 0.328448 0.535050 O\n0.149328 0.828448 0.535050 O\n0.025597 0.410440 0.664858 O\n0.474403 0.910440 0.664858 O\n0.619864 0.188370 0.811468 O\n0.880136 0.688370 0.811468 O\n0.266524 0.058132 0.850330 O\n0.233476 0.558132 0.850330 O\n0.962051 0.308289 0.915638 O\n0.537949 0.808289 0.915638 O\n",
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"formula_full": "Li4 Cu4 P4 H8 O20",
"formula_reduced": "LiCuPH2O5",
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"energy": -246.72949172,
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{
"id": "mp-571261",
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"structure_string": "Pu2\n1.0\n0.000000 2.806491 3.538963\n1.792768 0.000000 3.538963\n1.792768 2.806491 0.000000\nPu\n2\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n",
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"spacegroup": 70
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{
"id": "mp-3332",
"created_at": "2022-09-04T14:47:55.397674Z",
"structure_string": "Na1 Cr1 Se2\n1.0\n6.915457 -1.891956 0.000000\n6.915457 1.891956 0.000000\n6.397848 0.000000 3.235826\nNa Cr Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.267002 0.267002 0.267002 Se\n0.732998 0.732998 0.732998 Se\n",
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"density": 4.567541029182585,
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"formula_full": "Na1 Cr1 Se2",
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{
"id": "mp-1187960",
"created_at": "2022-09-04T14:47:55.400711Z",
"structure_string": "Zn2 Os6\n1.0\n2.748761 -4.760993 0.000000\n2.748761 4.760993 0.000000\n0.000000 0.000000 4.362139\nZn Os\n2 6\ndirect\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.171200 0.342401 0.250000 Os\n0.657599 0.828800 0.250000 Os\n0.171200 0.828800 0.250000 Os\n0.828800 0.657599 0.750000 Os\n0.342401 0.171200 0.750000 Os\n0.828800 0.171200 0.750000 Os\n",
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{
"id": "mp-777576",
"created_at": "2022-09-04T14:47:55.403172Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.023539 0.000000 0.000000\n-0.085570 -8.733606 0.000000\n1.581737 2.675183 19.253332\nLi Mn Cr O\n32 3 13 48\ndirect\n0.988294 0.168469 0.249755 Li\n0.873870 0.373986 0.375009 Li\n0.750540 0.250132 0.000040 Li\n0.744985 0.920624 0.999747 Li\n0.992660 0.167801 0.749833 Li\n0.755062 0.579286 0.499616 Li\n0.874848 0.375077 0.874960 Li\n0.753465 0.249971 0.500167 Li\n0.740634 0.920048 0.500129 Li\n0.626262 0.126430 0.124878 Li\n0.758589 0.579288 0.999620 Li\n0.510163 0.332250 0.250485 Li\n0.624247 0.124042 0.624975 Li\n0.499529 0.000985 0.250571 Li\n0.492447 0.668423 0.249977 Li\n0.506657 0.330723 0.750009 Li\n0.374547 0.874916 0.374886 Li\n0.502860 0.999817 0.750122 Li\n0.251583 0.749040 0.999428 Li\n0.489062 0.668801 0.749600 Li\n0.241001 0.420594 0.000271 Li\n0.373967 0.874596 0.875004 Li\n0.257724 0.080542 0.499998 Li\n0.250290 0.750730 0.499780 Li\n0.123606 0.623481 0.125092 Li\n0.243976 0.419674 0.500238 Li\n0.008006 0.830960 0.250473 Li\n0.253688 0.079314 0.999656 Li\n0.124472 0.624954 0.624958 Li\n0.001703 0.500133 0.249890 Li\n0.009691 0.832214 0.750338 Li\n0.000306 0.500741 0.749734 Li\n0.875102 0.041359 0.874697 Mn\n0.375817 0.541793 0.374979 Mn\n0.125209 0.291697 0.624701 Mn\n0.869026 0.705356 0.374610 Cr\n0.879249 0.038501 0.375158 Cr\n0.872154 0.712654 0.875499 Cr\n0.628421 0.797576 0.125886 Cr\n0.620242 0.461912 0.125175 Cr\n0.630686 0.788649 0.625437 Cr\n0.618159 0.455447 0.624579 Cr\n0.371185 0.212314 0.375188 Cr\n0.382217 0.539203 0.875476 Cr\n0.365924 0.207290 0.874553 Cr\n0.122362 0.952385 0.124213 Cr\n0.130016 0.287921 0.124889 Cr\n0.123361 0.962370 0.625249 Cr\n0.963894 0.103281 0.068898 O\n0.937499 0.787846 0.068752 O\n0.925304 0.426789 0.067699 O\n0.964019 0.108760 0.569290 O\n0.813001 0.962256 0.181298 O\n0.824700 0.323374 0.182286 O\n0.920867 0.786686 0.568787 O\n0.931938 0.427752 0.567686 O\n0.786141 0.646698 0.181145 O\n0.717830 0.853559 0.318881 O\n0.830147 0.964412 0.681303 O\n0.823304 0.324206 0.681894 O\n0.677199 0.534976 0.319142 O\n0.672961 0.176963 0.317567 O\n0.782740 0.643788 0.681313 O\n0.715063 0.857800 0.819534 O\n0.468105 0.607023 0.069578 O\n0.567411 0.713967 0.430718 O\n0.576251 0.073966 0.432276 O\n0.670407 0.535565 0.818690 O\n0.680033 0.177907 0.817935 O\n0.434365 0.923238 0.067106 O\n0.419499 0.285185 0.068514 O\n0.538472 0.396061 0.431177 O\n0.468824 0.603203 0.568999 O\n0.581397 0.715104 0.931608 O\n0.573440 0.073900 0.931773 O\n0.316390 0.826809 0.182934 O\n0.330304 0.464871 0.181297 O\n0.422549 0.926239 0.567752 O\n0.427250 0.284664 0.569183 O\n0.532992 0.396377 0.931457 O\n0.281476 0.143036 0.180415 O\n0.215099 0.358145 0.319358 O\n0.326985 0.823297 0.682468 O\n0.317772 0.463670 0.680870 O\n0.181461 0.677622 0.317693 O\n0.169799 0.036317 0.318516 O\n0.287685 0.145234 0.680975 O\n0.218496 0.352005 0.818769 O\n0.073445 0.574036 0.431861 O\n0.080197 0.214139 0.431091 O\n0.174251 0.675813 0.818016 O\n0.175295 0.032892 0.818770 O\n0.032230 0.893658 0.431141 O\n0.074497 0.572712 0.932334 O\n0.070543 0.213434 0.930496 O\n0.038607 0.896296 0.931224 O\n",
"nsites": 96,
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"elements": [
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],
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{
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{
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"structure_string": "Ta2 Cu1 Os1\n1.0\n-4.880764 5.339116 7.551137\n4.880764 -5.339116 7.551137\n4.880764 5.339116 -7.551137\nTa Cu Os\n2 1 1\ndirect\n0.000000 0.266426 0.266426 Ta\n0.000000 0.733574 0.733574 Ta\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
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"formula_full": "Ta2 Cu1 Os1",
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},
{
"id": "mp-1517910",
"created_at": "2022-09-04T14:47:55.481895Z",
"structure_string": "Sr1 Eu1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.090103 -4.090103\n4.090103 -0.000000 -4.090103\n4.090103 -4.090103 0.000000\nSr Eu Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732978 0.267022 0.267022 O\n0.267022 0.732978 0.732978 O\n0.732978 0.267022 0.732978 O\n0.267022 0.732978 0.267022 O\n0.732978 0.732978 0.267022 O\n0.267022 0.267022 0.732978 O\n",
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"elements": [
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],
"chemical_system": "Dy-Eu-Mn-O-Sr",
"density": 6.710517046124684,
"density_atomic": 0.07307473847116921,
"volume": 136.84619622614707,
"volume_molar": 8.241070561444385,
"formula_full": "Sr1 Eu1 Dy1 Mn1 O6",
"formula_reduced": "SrEuDyMnO6",
"formula_anonymous": "ABCDE6",
"energy": -84.41561530000001,
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},
{
"id": "mp-29078",
"created_at": "2022-09-04T14:47:55.417696Z",
"structure_string": "Hg32 As16 Br24\n1.0\n13.028900 0.000000 0.000000\n0.000000 13.028900 0.000000\n0.000000 0.000000 13.028900\nHg As Br\n32 16 24\ndirect\n0.032640 0.998767 0.254733 Hg\n0.254733 0.032640 0.998767 Hg\n0.998767 0.254733 0.032640 Hg\n0.501233 0.745267 0.532640 Hg\n0.754733 0.467360 0.001233 Hg\n0.001233 0.754733 0.467360 Hg\n0.245267 0.967360 0.498767 Hg\n0.745267 0.532640 0.501233 Hg\n0.498767 0.245267 0.967360 Hg\n0.532640 0.501233 0.745267 Hg\n0.967360 0.498767 0.245267 Hg\n0.467360 0.001233 0.754733 Hg\n0.967360 0.001233 0.745267 Hg\n0.745267 0.967360 0.001233 Hg\n0.001233 0.745267 0.967360 Hg\n0.498767 0.254733 0.467360 Hg\n0.245267 0.532640 0.998767 Hg\n0.998767 0.245267 0.532640 Hg\n0.754733 0.032640 0.501233 Hg\n0.254733 0.467360 0.498767 Hg\n0.501233 0.754733 0.032640 Hg\n0.467360 0.498767 0.254733 Hg\n0.032640 0.501233 0.754733 Hg\n0.532640 0.998767 0.245267 Hg\n0.222858 0.222858 0.222858 Hg\n0.277142 0.777142 0.722858 Hg\n0.722858 0.277142 0.777142 Hg\n0.777142 0.722858 0.277142 Hg\n0.777142 0.777142 0.777142 Hg\n0.722858 0.222858 0.277142 Hg\n0.277142 0.722858 0.222858 Hg\n0.222858 0.277142 0.722858 Hg\n0.445843 0.445843 0.445843 As\n0.054157 0.554157 0.945843 As\n0.945843 0.054157 0.554157 As\n0.554157 0.945843 0.054157 As\n0.554157 0.554157 0.554157 As\n0.945843 0.445843 0.054157 As\n0.054157 0.945843 0.445843 As\n0.445843 0.054157 0.945843 As\n0.108834 0.108834 0.108834 As\n0.391166 0.891166 0.608834 As\n0.608834 0.391166 0.891166 As\n0.891166 0.608834 0.391166 As\n0.891166 0.891166 0.891166 As\n0.608834 0.108834 0.391166 As\n0.391166 0.608834 0.108834 As\n0.108834 0.391166 0.608834 As\n0.185931 0.433288 0.266212 Br\n0.266212 0.185931 0.433288 Br\n0.433288 0.266212 0.185931 Br\n0.066712 0.733788 0.685931 Br\n0.766212 0.314069 0.566712 Br\n0.566712 0.766212 0.314069 Br\n0.233788 0.814069 0.933288 Br\n0.733788 0.685931 0.066712 Br\n0.933288 0.233788 0.814069 Br\n0.685931 0.066712 0.733788 Br\n0.814069 0.933288 0.233788 Br\n0.314069 0.566712 0.766212 Br\n0.814069 0.566712 0.733788 Br\n0.733788 0.814069 0.566712 Br\n0.566712 0.733788 0.814069 Br\n0.933288 0.266212 0.314069 Br\n0.233788 0.685931 0.433288 Br\n0.433288 0.233788 0.685931 Br\n0.766212 0.185931 0.066712 Br\n0.266212 0.314069 0.933288 Br\n0.066712 0.766212 0.185931 Br\n0.314069 0.933288 0.266212 Br\n0.185931 0.066712 0.766212 Br\n0.685931 0.433288 0.233788 Br\n",
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"elements": [
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],
"chemical_system": "As-Br-Hg",
"density": 7.159145522279027,
"density_atomic": 0.0325543661698822,
"volume": 2211.684897327569,
"volume_molar": 18.498719122878846,
"formula_full": "Hg32 As16 Br24",
"formula_reduced": "Hg4As2Br3",
"formula_anonymous": "A2B3C4",
"energy": -156.36971372,
"energy_per_atom": -2.1718015794444443,
"energy_above_hull": null,
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"band_gap": 1.3458,
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"updated_at": "2021-11-28T01:38:15.600000Z",
"spacegroup": 205
}
]
}