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{
"id": "mp-636654",
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"structure_string": "La4 Ti4 Nb4 Bi8 O36\n1.0\n5.465442 0.000000 0.000000\n0.000000 5.466971 0.000000\n0.000000 0.000000 25.381800\nLa Ti Nb Bi O\n4 4 4 8 36\ndirect\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 La\n0.003540 0.500000 0.087579 Ti\n0.496460 0.500000 0.587579 Ti\n0.996460 0.500000 0.912421 Ti\n0.503540 0.500000 0.412421 Ti\n0.998764 0.000000 0.588697 Nb\n0.498764 0.000000 0.911303 Nb\n0.001236 0.000000 0.411303 Nb\n0.501236 0.000000 0.088697 Nb\n0.501767 0.500000 0.199819 Bi\n0.486624 0.000000 0.699917 Bi\n0.513376 0.000000 0.300083 Bi\n0.013376 0.000000 0.199917 Bi\n0.998233 0.500000 0.699819 Bi\n0.498233 0.500000 0.800181 Bi\n0.001767 0.500000 0.300181 Bi\n0.986624 0.000000 0.800083 Bi\n0.749040 0.746535 0.074808 O\n0.757277 0.250334 0.249554 O\n0.000000 0.000000 0.500000 O\n0.257277 0.749666 0.250446 O\n0.250960 0.253465 0.925192 O\n0.746386 0.249238 0.426557 O\n0.750960 0.746535 0.574808 O\n0.257277 0.250334 0.250446 O\n0.253614 0.750762 0.573443 O\n0.004438 0.000000 0.663200 O\n0.495562 0.000000 0.163200 O\n0.253614 0.249238 0.573443 O\n0.500000 0.500000 0.500000 O\n0.753614 0.750762 0.926557 O\n0.249040 0.746535 0.425192 O\n0.757277 0.749666 0.249554 O\n0.017762 0.500000 0.159285 O\n0.249040 0.253465 0.425192 O\n0.750960 0.253465 0.574808 O\n0.482238 0.500000 0.659285 O\n0.242723 0.250334 0.750446 O\n0.742723 0.749666 0.749554 O\n0.246386 0.750762 0.073443 O\n0.995562 0.000000 0.336800 O\n0.504438 0.000000 0.836800 O\n0.000000 0.500000 0.000000 O\n0.517762 0.500000 0.340715 O\n0.246386 0.249238 0.073443 O\n0.982238 0.500000 0.840715 O\n0.250960 0.746535 0.925192 O\n0.500000 0.000000 0.000000 O\n0.753614 0.249238 0.926557 O\n0.746386 0.750762 0.426557 O\n0.749040 0.253465 0.074808 O\n0.742723 0.250334 0.749554 O\n0.242723 0.749666 0.750446 O\n",
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"formula_full": "La4 Ti4 Nb4 Bi8 O36",
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"updated_at": "2021-11-28T01:34:26.450000Z",
"spacegroup": 55
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{
"id": "mp-1210923",
"created_at": "2022-09-04T14:39:39.029509Z",
"structure_string": "Li8 Fe4 Ge4 O16\n1.0\n-0.000688 -5.530084 5.101289\n-0.000691 5.530072 5.101275\n-6.504755 -0.000004 5.102152\nLi Fe Ge O\n8 4 4 16\ndirect\n0.290643 0.458335 0.750271 Li\n0.790645 0.958341 0.750270 Li\n0.208595 0.040918 0.749749 Li\n0.708596 0.540914 0.749750 Li\n0.458330 0.290636 0.250277 Li\n0.958338 0.790637 0.250270 Li\n0.540911 0.708596 0.249742 Li\n0.040913 0.208595 0.249748 Li\n0.413951 0.090674 0.999977 Fe\n0.090676 0.413956 0.499979 Fe\n0.913955 0.590672 0.999973 Fe\n0.590685 0.913956 0.499978 Fe\n0.830268 0.161853 0.999992 Ge\n0.330270 0.661854 0.999996 Ge\n0.161858 0.830273 0.499987 Ge\n0.661853 0.330272 0.499994 Ge\n0.228568 0.868674 0.000072 O\n0.728570 0.368677 0.000068 O\n0.368687 0.728579 0.500047 O\n0.868678 0.228573 0.500061 O\n0.659090 0.983801 0.999994 O\n0.159086 0.483793 0.000006 O\n0.983791 0.659081 0.500012 O\n0.483781 0.159072 0.500031 O\n0.075962 0.255469 0.774682 O\n0.575967 0.755482 0.774686 O\n0.030118 0.850598 0.725252 O\n0.530119 0.350598 0.725261 O\n0.255451 0.075964 0.274679 O\n0.755456 0.575961 0.274681 O\n0.350596 0.530105 0.225261 O\n0.850593 0.030092 0.225253 O\n",
"nsites": 32,
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"elements": [
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"volume": 366.9657085174947,
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"formula_full": "Li8 Fe4 Ge4 O16",
"formula_reduced": "Li2FeGeO4",
"formula_anonymous": "ABC2D4",
"energy": -215.34929412,
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"updated_at": "2021-11-28T01:34:31.009000Z",
"spacegroup": 31
},
{
"id": "mp-1201046",
"created_at": "2022-09-04T14:39:08.283969Z",
"structure_string": "Se6 N4 O24\n1.0\n0.000000 -6.569621 0.000000\n-7.364247 -3.284810 0.000000\n-2.324267 -3.284810 -11.094895\nSe N O\n6 4 24\ndirect\n0.812292 0.750000 0.250000 Se\n0.187708 0.250000 0.750000 Se\n0.986657 0.794253 0.465247 Se\n0.246156 0.705747 0.034753 Se\n0.013343 0.205747 0.534753 Se\n0.753844 0.294253 0.965247 Se\n0.202371 0.258069 0.097972 N\n0.558412 0.241931 0.402028 N\n0.797629 0.741931 0.902028 N\n0.441588 0.758069 0.597972 N\n0.799013 0.577892 0.211325 O\n0.588230 0.922108 0.288675 O\n0.200987 0.422108 0.788675 O\n0.411770 0.077892 0.711325 O\n0.975663 0.648923 0.367906 O\n0.992492 0.851077 0.132094 O\n0.024337 0.351077 0.632094 O\n0.007508 0.148923 0.867906 O\n0.249533 0.675333 0.485328 O\n0.410194 0.824667 0.014672 O\n0.750467 0.324667 0.514672 O\n0.589806 0.175333 0.985328 O\n0.934925 0.004909 0.379489 O\n0.319322 0.495091 0.120511 O\n0.065075 0.995091 0.620511 O\n0.680678 0.504909 0.879489 O\n0.788948 0.774248 0.584835 O\n0.148031 0.725752 0.915165 O\n0.211052 0.225752 0.415165 O\n0.851969 0.274248 0.084835 O\n0.223988 0.149243 0.181791 O\n0.555022 0.350757 0.318209 O\n0.776012 0.850757 0.818209 O\n0.444978 0.649243 0.681791 O\n",
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"elements": [
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],
"chemical_system": "N-O-Se",
"density": 2.826801250866235,
"density_atomic": 0.06334131248994582,
"volume": 536.7744788268609,
"volume_molar": 9.507445493738224,
"formula_full": "Se6 N4 O24",
"formula_reduced": "Se3(NO6)2",
"formula_anonymous": "A2B3C12",
"energy": -198.80146676,
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"updated_at": "2021-11-28T01:34:38.568000Z",
"spacegroup": 15
},
{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
"nsites": 14,
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"elements": [
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"density": 5.244923546966088,
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"volume": 152.66202435153323,
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"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.2046983,
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"spacegroup": 166
},
{
"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",
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"volume": 490.0609757049957,
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"formula_full": "Co6 H6 C6 O18",
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"spacegroup": 2
},
{
"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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"formula_full": "Zn8 H32 Se8 O48",
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"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:39:08.463943Z",
"structure_string": "Pr1 Eu1 Mn1 Nb1 O6\n1.0\n0.000000 -4.080311 -4.080311\n4.080311 -0.000000 -4.080311\n4.080311 -4.080311 0.000000\nPr Eu Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.744076 0.255924 0.255924 O\n0.255924 0.744076 0.744076 O\n0.744076 0.255924 0.744076 O\n0.255924 0.744076 0.255924 O\n0.744076 0.744076 0.255924 O\n0.255924 0.255924 0.744076 O\n",
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"formula_full": "Pr1 Eu1 Mn1 Nb1 O6",
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{
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}