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{
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{
"id": "mp-1215207",
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{
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"structure_string": "Fe10 O16 F4\n1.0\n4.652051 0.000000 0.000000\n0.163633 7.603274 0.000000\n0.246074 3.328649 9.191193\nFe O F\n10 16 4\ndirect\n0.506482 0.698384 0.895489 Fe\n0.490979 0.897196 0.311211 Fe\n0.531446 0.106313 0.708179 Fe\n0.464294 0.307238 0.092662 Fe\n0.472852 0.492056 0.491668 Fe\n0.008419 0.395979 0.805306 Fe\n0.002782 0.794567 0.603720 Fe\n0.993827 0.197853 0.397846 Fe\n0.003475 0.615719 0.199365 Fe\n0.021442 0.994793 0.995574 Fe\n0.187828 0.234530 0.976107 O\n0.174801 0.435976 0.370335 O\n0.187821 0.632326 0.776402 O\n0.197646 0.853554 0.173001 O\n0.325919 0.935967 0.872549 O\n0.305481 0.335723 0.677986 O\n0.302161 0.548845 0.072556 O\n0.301111 0.141049 0.278606 O\n0.298497 0.730323 0.485529 O\n0.704815 0.861882 0.721923 O\n0.695060 0.259729 0.523207 O\n0.686213 0.659348 0.325345 O\n0.691462 0.461521 0.919319 O\n0.811891 0.960196 0.427996 O\n0.823709 0.160822 0.830197 O\n0.815596 0.771079 0.022404 O\n0.206221 0.038543 0.581064 F\n0.695346 0.066951 0.124584 F\n0.801009 0.550525 0.624957 F\n0.791417 0.361012 0.214917 F\n",
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],
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"density": 4.548140202391646,
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"volume": 325.1000186199802,
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"formula_full": "Fe10 O16 F4",
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"updated_at": "2021-11-28T01:34:36.242000Z",
"spacegroup": 1
},
{
"id": "mp-555512",
"created_at": "2022-09-04T14:39:08.438572Z",
"structure_string": "Rb8 C8 O16\n1.0\n10.650062 0.000000 0.000000\n0.000000 6.478769 0.000000\n0.000000 1.112817 8.270880\nRb C O\n8 8 16\ndirect\n0.584134 0.769266 0.334065 Rb\n0.705396 0.283587 0.019957 Rb\n0.915866 0.769266 0.834065 Rb\n0.084134 0.230734 0.165935 Rb\n0.205396 0.716413 0.480043 Rb\n0.415866 0.230734 0.665935 Rb\n0.294604 0.716413 0.980043 Rb\n0.794604 0.283587 0.519957 Rb\n0.106570 0.166928 0.658478 C\n0.445392 0.312960 0.272906 C\n0.554608 0.687040 0.727094 C\n0.606570 0.833072 0.841522 C\n0.893430 0.833072 0.341522 C\n0.945392 0.687040 0.227094 C\n0.054608 0.312960 0.772906 C\n0.393430 0.166928 0.158478 C\n0.444303 0.724659 0.670295 O\n0.555697 0.275341 0.329705 O\n0.126213 0.459440 0.804775 O\n0.156478 0.998291 0.725960 O\n0.373787 0.459440 0.304775 O\n0.097671 0.225628 0.507588 O\n0.343522 0.998291 0.225960 O\n0.843522 0.001709 0.274040 O\n0.597671 0.774372 0.992412 O\n0.902329 0.774372 0.492412 O\n0.626213 0.540560 0.695225 O\n0.656478 0.001709 0.774040 O\n0.873787 0.540560 0.195225 O\n0.944303 0.275341 0.829705 O\n0.055697 0.724659 0.170295 O\n0.402329 0.225628 0.007588 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-O-Rb",
"density": 3.0139522503153158,
"density_atomic": 0.05607297866603643,
"volume": 570.6848603600668,
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"formula_full": "Rb8 C8 O16",
"formula_reduced": "RbCO2",
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"spacegroup": 14
},
{
"id": "mp-698267",
"created_at": "2022-09-04T14:39:08.330553Z",
"structure_string": "Co6 H6 C6 O18\n1.0\n6.873101 0.000000 0.000000\n1.024513 8.044706 0.000000\n1.406917 2.665854 8.863132\nCo H C O\n6 6 6 18\ndirect\n0.997055 0.033725 0.763302 Co\n0.263070 0.257751 0.614149 Co\n0.728775 0.141481 0.987262 Co\n0.002945 0.966275 0.236698 Co\n0.736930 0.742249 0.385851 Co\n0.271225 0.858519 0.012738 Co\n0.508239 0.886510 0.743015 H\n0.842285 0.440482 0.713014 H\n0.013377 0.715682 0.917399 H\n0.491761 0.113490 0.256985 H\n0.157715 0.559518 0.286986 H\n0.986623 0.284318 0.082601 H\n0.161404 0.463155 0.223296 C\n0.428945 0.235707 0.182815 C\n0.420177 0.566231 0.521337 C\n0.838596 0.536845 0.776704 C\n0.571055 0.764293 0.817185 C\n0.579823 0.433769 0.478663 C\n0.480108 0.290948 0.045583 O\n0.687629 0.669926 0.735311 O\n0.738108 0.970231 0.309931 O\n0.519892 0.709052 0.954417 O\n0.312371 0.330074 0.264689 O\n0.261892 0.029769 0.690069 O\n0.042775 0.461135 0.142286 O\n0.737554 0.048458 0.831858 O\n0.002184 0.254712 0.638467 O\n0.957225 0.538865 0.857714 O\n0.262446 0.951542 0.168142 O\n0.997816 0.745288 0.361533 O\n0.943506 0.173838 0.079869 O\n0.540654 0.276057 0.519991 O\n0.260514 0.506652 0.595011 O\n0.056494 0.826162 0.920131 O\n0.459346 0.723943 0.480009 O\n0.739486 0.493348 0.404989 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Co-H-O",
"density": 2.4386563594989004,
"density_atomic": 0.07346024634630587,
"volume": 490.0609757049957,
"volume_molar": 8.197822712995624,
"formula_full": "Co6 H6 C6 O18",
"formula_reduced": "CoHCO3",
"formula_anonymous": "ABCD3",
"energy": -243.92500502,
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"updated_at": "2021-11-28T01:34:35.097000Z",
"spacegroup": 2
},
{
"id": "mp-1044078",
"created_at": "2022-09-04T14:39:08.338148Z",
"structure_string": "La4 Zn4 Fe4 Ag4 O24\n1.0\n-0.000287 5.181543 -0.090766\n0.000897 -0.317429 17.864672\n5.527526 -0.000299 0.000273\nLa Zn Fe Ag O\n4 4 4 4 24\ndirect\n0.969847 0.127530 0.065270 La\n0.969859 0.627525 0.065267 La\n0.469974 0.377518 0.434535 La\n0.470001 0.877514 0.434535 La\n0.535225 0.123500 0.564687 Zn\n0.535241 0.623493 0.564665 Zn\n0.035181 0.373528 0.935396 Zn\n0.035198 0.873532 0.935352 Zn\n0.003815 0.501462 0.505658 Fe\n0.503859 0.751544 0.994309 Fe\n0.003825 0.001503 0.505604 Fe\n0.503812 0.251524 0.994330 Fe\n0.994388 0.251586 0.507840 Ag\n0.994433 0.751574 0.507845 Ag\n0.494291 0.001586 0.992171 Ag\n0.494259 0.501594 0.992210 Ag\n0.673812 0.344361 0.041460 O\n0.673798 0.844325 0.041422 O\n0.173876 0.094329 0.458737 O\n0.173821 0.594320 0.458850 O\n0.192053 0.453031 0.191157 O\n0.192071 0.953017 0.191146 O\n0.692044 0.203074 0.309083 O\n0.692052 0.703061 0.309087 O\n0.208449 0.280254 0.202488 O\n0.208477 0.780229 0.202468 O\n0.708524 0.030278 0.297391 O\n0.708561 0.530279 0.297403 O\n0.886606 0.403904 0.566201 O\n0.886554 0.903877 0.566229 O\n0.387079 0.153830 0.933442 O\n0.387069 0.653823 0.933460 O\n0.267237 0.300050 0.736627 O\n0.267338 0.800009 0.736718 O\n0.767266 0.049974 0.763229 O\n0.767323 0.549950 0.763211 O\n0.267971 0.464368 0.721457 O\n0.268056 0.964355 0.721444 O\n0.768389 0.214401 0.778805 O\n0.768369 0.714384 0.778807 O\n",
"nsites": 40,
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"elements": [
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"Zn",
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],
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"density": 6.025593776657649,
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"formula_full": "La4 Zn4 Fe4 Ag4 O24",
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"energy": -259.47259566,
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"spacegroup": 7
},
{
"id": "mp-1197659",
"created_at": "2022-09-04T14:39:08.339989Z",
"structure_string": "Dy4 Nb4 Fe30\n1.0\n0.000089 0.000096 -8.474969\n-4.245881 -7.354524 0.000128\n-4.246174 7.354693 -0.000039\nDy Nb Fe\n4 4 30\ndirect\n0.750037 0.999974 0.000025 Dy\n0.249963 0.000026 0.999975 Dy\n0.249976 0.666727 0.333281 Dy\n0.750024 0.333273 0.666719 Dy\n0.599111 0.666719 0.333288 Nb\n0.400889 0.333281 0.666712 Nb\n0.099075 0.333272 0.666710 Nb\n0.900925 0.666728 0.333290 Nb\n0.499999 0.500000 0.999999 Fe\n0.499999 0.500000 0.500000 Fe\n0.499999 0.000000 0.500001 Fe\n0.000001 0.500000 0.000000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000001 0.000000 0.500000 Fe\n0.750019 0.670130 0.028326 Fe\n0.750015 0.358227 0.329945 Fe\n0.750022 0.971740 0.641777 Fe\n0.750019 0.358222 0.028258 Fe\n0.750022 0.971678 0.329874 Fe\n0.750015 0.670059 0.641772 Fe\n0.249981 0.329870 0.971674 Fe\n0.249985 0.641773 0.670056 Fe\n0.249978 0.028260 0.358223 Fe\n0.249981 0.641778 0.971741 Fe\n0.249978 0.028323 0.670127 Fe\n0.249985 0.329940 0.358229 Fe\n0.488426 0.837047 0.674002 Fe\n0.488476 0.837005 0.163001 Fe\n0.488424 0.325997 0.162955 Fe\n0.511573 0.162953 0.325999 Fe\n0.511523 0.162995 0.836999 Fe\n0.511575 0.674003 0.837044 Fe\n0.988443 0.162943 0.325990 Fe\n0.988491 0.162988 0.836999 Fe\n0.988441 0.674015 0.837053 Fe\n0.011558 0.837058 0.674010 Fe\n0.011510 0.837012 0.163001 Fe\n0.011560 0.325984 0.162946 Fe\n",
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"formula_full": "Dy4 Nb4 Fe30",
"formula_reduced": "Dy2Nb2Fe15",
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},
{
"id": "mp-605344",
"created_at": "2022-09-04T14:39:08.343900Z",
"structure_string": "Zn8 H32 Se8 O48\n1.0\n9.094160 0.000000 0.000000\n0.000000 10.330761 0.000000\n0.000000 0.000000 10.531417\nZn H Se O\n8 32 8 48\ndirect\n0.835699 0.872048 0.668893 Zn\n0.664301 0.872048 0.168893 Zn\n0.164301 0.627952 0.168893 Zn\n0.335699 0.627952 0.668893 Zn\n0.164301 0.127952 0.331107 Zn\n0.664301 0.372048 0.331107 Zn\n0.835699 0.372048 0.831107 Zn\n0.335699 0.127952 0.831107 Zn\n0.331072 0.824532 0.087503 H\n0.852299 0.438824 0.516561 H\n0.381826 0.461014 0.095225 H\n0.308120 0.870403 0.673918 H\n0.668928 0.175468 0.912497 H\n0.831072 0.675468 0.087503 H\n0.168928 0.824532 0.587503 H\n0.352299 0.061176 0.516561 H\n0.647701 0.938824 0.483439 H\n0.331072 0.324532 0.412497 H\n0.808120 0.129597 0.826082 H\n0.191880 0.870403 0.173918 H\n0.881826 0.538986 0.404775 H\n0.831072 0.175468 0.412497 H\n0.147701 0.561176 0.483439 H\n0.381826 0.961014 0.404775 H\n0.308120 0.370403 0.826082 H\n0.668928 0.675468 0.587503 H\n0.647701 0.438824 0.016561 H\n0.808120 0.629597 0.673918 H\n0.191880 0.370403 0.326082 H\n0.618174 0.038986 0.595225 H\n0.691880 0.129597 0.326082 H\n0.691880 0.629597 0.173918 H\n0.147701 0.061176 0.016561 H\n0.168928 0.324532 0.912497 H\n0.352299 0.561176 0.983439 H\n0.118174 0.461014 0.595225 H\n0.852299 0.938824 0.983439 H\n0.118174 0.961014 0.904775 H\n0.881826 0.038986 0.095225 H\n0.618174 0.538986 0.904775 H\n0.968396 0.345785 0.135225 Se\n0.468396 0.154215 0.135225 Se\n0.031604 0.654215 0.864775 Se\n0.531604 0.345785 0.635225 Se\n0.031604 0.154215 0.635225 Se\n0.468396 0.654215 0.364775 Se\n0.531604 0.845785 0.864775 Se\n0.968396 0.845785 0.364775 Se\n0.855363 0.448753 0.424049 O\n0.355363 0.051247 0.424049 O\n0.503034 0.695133 0.811031 O\n0.911311 0.555759 0.789359 O\n0.088689 0.444241 0.210641 O\n0.996966 0.695133 0.311031 O\n0.144637 0.051247 0.924049 O\n0.773737 0.192005 0.891453 O\n0.499590 0.355641 0.478100 O\n0.411311 0.944241 0.789359 O\n0.273737 0.307995 0.891453 O\n0.855363 0.948753 0.075951 O\n0.794222 0.391249 0.159973 O\n0.588689 0.055759 0.210641 O\n0.411311 0.444241 0.710641 O\n0.726263 0.192005 0.391453 O\n0.003034 0.804867 0.811031 O\n0.294222 0.608751 0.340027 O\n0.773737 0.692005 0.608547 O\n0.355363 0.551247 0.075951 O\n0.205778 0.608751 0.840027 O\n0.205778 0.108751 0.659973 O\n0.500410 0.644359 0.521900 O\n0.294222 0.108751 0.159973 O\n0.499590 0.855641 0.021900 O\n0.911311 0.055759 0.710641 O\n0.496966 0.304867 0.188969 O\n0.705778 0.891249 0.840027 O\n0.644637 0.448753 0.924049 O\n0.226263 0.307995 0.391453 O\n0.726263 0.692005 0.108547 O\n0.503034 0.195133 0.688969 O\n0.000410 0.855641 0.521900 O\n0.003034 0.304867 0.688969 O\n0.644637 0.948753 0.575951 O\n0.500410 0.144359 0.978100 O\n0.705778 0.391249 0.659973 O\n0.273737 0.807995 0.608547 O\n0.088689 0.944241 0.289359 O\n0.226263 0.807995 0.108547 O\n0.794222 0.891249 0.340027 O\n0.496966 0.804867 0.311031 O\n0.144637 0.551247 0.575951 O\n0.999590 0.144359 0.478100 O\n0.996966 0.195133 0.188969 O\n0.000410 0.355641 0.978100 O\n0.588689 0.555759 0.289359 O\n0.999590 0.644359 0.021900 O\n",
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"elements": [
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"volume": 989.4223456630797,
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"formula_full": "Zn8 H32 Se8 O48",
"formula_reduced": "ZnH4SeO6",
"formula_anonymous": "ABC4D6",
"energy": -510.44583124,
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"spacegroup": 61
},
{
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{
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{
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{
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"structure_string": "Li8 V6 P16 O58\n1.0\n9.760354 0.000000 0.000000\n-4.875018 8.460284 0.000000\n-0.079622 -0.066106 14.324517\nLi V P O\n8 6 16 58\ndirect\n0.907989 0.673558 0.444306 Li\n0.322350 0.234701 0.445994 Li\n0.332338 0.092834 0.938034 Li\n0.902551 0.232135 0.936736 Li\n0.765433 0.096939 0.443915 Li\n0.231204 0.320150 0.055962 Li\n0.929152 0.916908 0.982693 Li\n0.995109 0.991661 0.512521 Li\n0.436378 0.998089 0.747053 V\n0.564561 0.000401 0.248800 V\n0.999939 0.565959 0.249266 V\n0.000229 0.437630 0.752718 V\n0.569986 0.568510 0.750569 V\n0.438582 0.437610 0.254403 V\n0.773683 0.689824 0.158380 P\n0.914551 0.690508 0.656679 P\n0.309834 0.223061 0.660170 P\n0.660990 0.329362 0.869579 P\n0.669708 0.332687 0.368729 P\n0.315070 0.089288 0.155130 P\n0.221603 0.917781 0.336067 P\n0.912944 0.227121 0.158156 P\n0.087721 0.782395 0.837447 P\n0.777496 0.089131 0.657105 P\n0.697264 0.914642 0.835942 P\n0.333703 0.661960 0.635303 P\n0.330102 0.664626 0.135097 P\n0.695380 0.780901 0.340275 P\n0.084947 0.306985 0.339347 P\n0.228280 0.315334 0.840512 P\n0.797015 0.793715 0.421664 O\n0.743031 0.659591 0.672366 O\n0.004731 0.801204 0.918128 O\n0.913768 0.655758 0.174278 O\n0.618208 0.533650 0.172473 O\n0.662467 0.475048 0.821148 O\n0.464758 0.381697 0.671317 O\n0.233744 0.230721 0.927621 O\n0.338268 0.257681 0.166927 O\n0.815148 0.486869 0.328770 O\n0.915160 0.535659 0.668628 O\n0.514166 0.323434 0.330766 O\n0.641307 0.322063 0.972955 O\n0.674888 0.328745 0.472694 O\n0.511950 0.181456 0.824071 O\n0.907442 0.381706 0.175735 O\n0.812198 0.326688 0.837365 O\n0.343032 0.083099 0.670498 O\n0.197570 0.984752 0.237388 O\n0.210209 0.011031 0.414885 O\n0.245590 0.020277 0.062681 O\n0.474882 0.093942 0.176655 O\n0.675960 0.186425 0.325244 O\n0.264670 0.917857 0.836713 O\n0.618400 0.086305 0.672104 O\n0.913238 0.259083 0.674562 O\n0.017270 0.808023 0.740387 O\n0.976550 0.775758 0.566141 O\n0.989684 0.201885 0.417151 O\n0.084400 0.743154 0.339344 O\n0.383070 0.922844 0.326418 O\n0.743896 0.084388 0.168017 O\n0.339348 0.814790 0.681643 O\n0.544930 0.924880 0.828221 O\n0.804991 0.004608 0.915984 O\n0.790815 0.024252 0.565308 O\n0.791781 0.985181 0.739267 O\n0.659231 0.919919 0.338330 O\n0.183985 0.665879 0.183550 O\n0.080616 0.621006 0.828424 O\n0.477386 0.814879 0.181355 O\n0.323304 0.669605 0.032141 O\n0.339652 0.672167 0.532290 O\n0.484689 0.666658 0.680092 O\n0.079648 0.462106 0.327597 O\n0.191607 0.519705 0.680997 O\n0.658086 0.740526 0.836071 O\n0.793074 0.802877 0.246162 O\n0.792191 0.778876 0.072205 O\n0.537414 0.622445 0.329946 O\n0.326632 0.514476 0.173999 O\n0.382931 0.471642 0.825062 O\n0.084018 0.340033 0.843486 O\n0.990665 0.230865 0.067072 O\n0.015874 0.212217 0.240581 O\n0.258473 0.342436 0.342482 O\n0.221146 0.202847 0.570734 O\n0.201107 0.205325 0.749438 O\n",
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{
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"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
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]
}