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{
"id": "mp-1227897",
"created_at": "2022-09-04T14:47:02.559206Z",
"structure_string": "Ca8 Al11 Fe1 Si12 O52\n1.0\n5.669402 0.000000 0.000000\n0.000000 8.936672 0.000000\n0.000000 0.216076 18.626104\nCa Al Fe Si O\n8 11 1 12 52\ndirect\n0.500000 0.886711 0.289259 Ca\n0.500000 0.387801 0.790541 Ca\n0.000000 0.613252 0.210167 Ca\n0.000000 0.110909 0.710352 Ca\n0.500000 0.186411 0.424465 Ca\n0.500000 0.687059 0.924018 Ca\n0.000000 0.313319 0.076107 Ca\n0.000000 0.810512 0.578072 Ca\n0.750004 0.000111 0.999984 Al\n0.749432 0.496906 0.501006 Al\n0.249996 0.000111 0.999984 Al\n0.250568 0.496906 0.501006 Al\n0.749196 0.251194 0.249267 Al\n0.750028 0.750331 0.750538 Al\n0.250804 0.251194 0.249267 Al\n0.249972 0.750331 0.750538 Al\n0.000000 0.171018 0.883933 Al\n0.500000 0.829497 0.116017 Al\n0.500000 0.327842 0.617026 Al\n0.000000 0.675564 0.386752 Fe\n0.500000 0.814353 0.476785 Si\n0.500000 0.314507 0.976188 Si\n0.000000 0.685669 0.023526 Si\n0.000000 0.183349 0.524069 Si\n0.500000 0.524931 0.340493 Si\n0.500000 0.026531 0.842002 Si\n0.000000 0.973732 0.158086 Si\n0.000000 0.472972 0.659030 Si\n0.000000 0.048182 0.363583 Si\n0.000000 0.540180 0.864510 Si\n0.500000 0.460069 0.134937 Si\n0.500000 0.959265 0.635786 Si\n0.000000 0.873209 0.345570 O\n0.000000 0.363181 0.852501 O\n0.500000 0.637317 0.146593 O\n0.500000 0.135930 0.648463 O\n0.000000 0.486916 0.438113 O\n0.000000 0.996855 0.935772 O\n0.500000 0.003423 0.063987 O\n0.500000 0.501371 0.564547 O\n0.743549 0.711609 0.480859 O\n0.744407 0.213185 0.979186 O\n0.244115 0.787073 0.020188 O\n0.245196 0.284252 0.521738 O\n0.755885 0.787073 0.020188 O\n0.754804 0.284252 0.521738 O\n0.256451 0.711609 0.480859 O\n0.255593 0.213185 0.979186 O\n0.764049 0.129718 0.330785 O\n0.765263 0.621650 0.829693 O\n0.265680 0.378186 0.169547 O\n0.265973 0.877257 0.670571 O\n0.734320 0.378186 0.169547 O\n0.734027 0.877257 0.670571 O\n0.235951 0.129718 0.330785 O\n0.234737 0.621650 0.829693 O\n0.500000 0.366108 0.296739 O\n0.500000 0.866000 0.798440 O\n0.000000 0.133495 0.202151 O\n0.000000 0.634216 0.702019 O\n0.500000 0.927316 0.409944 O\n0.500000 0.429640 0.910122 O\n0.000000 0.570747 0.089580 O\n0.000000 0.068025 0.590106 O\n0.500000 0.469699 0.427094 O\n0.500000 0.969560 0.927866 O\n0.000000 0.030917 0.072087 O\n0.000000 0.529131 0.572985 O\n0.000000 0.080141 0.450301 O\n0.000000 0.581878 0.950108 O\n0.500000 0.418562 0.049355 O\n0.500000 0.918796 0.549820 O\n0.000000 0.369434 0.277743 O\n0.000000 0.868526 0.779315 O\n0.500000 0.130581 0.221370 O\n0.500000 0.632234 0.721185 O\n0.729177 0.630690 0.320200 O\n0.734468 0.130262 0.823805 O\n0.234650 0.869806 0.175754 O\n0.234650 0.369347 0.677089 O\n0.765350 0.869806 0.175754 O\n0.765350 0.369347 0.677089 O\n0.270823 0.630690 0.320200 O\n0.265532 0.130262 0.823805 O\n",
"nsites": 84,
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"elements": [
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si",
"density": 3.241642341213284,
"density_atomic": 0.08901110479903256,
"volume": 943.7024761084976,
"volume_molar": 6.765606127007036,
"formula_full": "Ca8 Al11 Fe1 Si12 O52",
"formula_reduced": "Ca8Al11Fe(Si3O13)4",
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"energy": -660.0493960800001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.021000Z",
"spacegroup": 6
},
{
"id": "mp-730945",
"created_at": "2022-09-04T14:47:03.083940Z",
"structure_string": "K4 Al8 P8 H20 O44\n1.0\n9.289332 0.000000 0.000000\n0.000000 9.796945 0.000000\n0.000000 0.000000 9.890825\nK Al P H O\n4 8 8 20 44\ndirect\n0.761007 0.451893 0.153153 K\n0.738993 0.548107 0.653153 K\n0.261007 0.048107 0.846847 K\n0.238993 0.951893 0.346847 K\n0.590793 0.762874 0.355467 Al\n0.909207 0.237126 0.855467 Al\n0.090793 0.737126 0.644533 Al\n0.409207 0.262874 0.144533 Al\n0.145018 0.500008 0.192487 Al\n0.354982 0.499992 0.692487 Al\n0.645018 0.999992 0.807513 Al\n0.854982 0.000008 0.307513 Al\n0.918053 0.696547 0.360039 P\n0.581947 0.303453 0.860039 P\n0.418053 0.803453 0.639961 P\n0.081947 0.196547 0.139961 P\n0.417274 0.472755 0.374899 P\n0.082726 0.527245 0.874899 P\n0.917274 0.027245 0.625101 P\n0.582726 0.972755 0.125101 P\n0.779308 0.244767 0.394376 H\n0.720692 0.755233 0.894376 H\n0.279308 0.255233 0.605624 H\n0.220692 0.744767 0.105624 H\n0.651930 0.169550 0.303271 H\n0.848070 0.830450 0.803271 H\n0.151930 0.330450 0.696729 H\n0.348070 0.669550 0.196729 H\n0.561257 0.701689 0.050626 H\n0.938743 0.298311 0.550626 H\n0.061257 0.798311 0.949374 H\n0.438743 0.201689 0.449374 H\n0.552217 0.603554 0.925233 H\n0.947783 0.396446 0.425233 H\n0.052217 0.896446 0.074767 H\n0.447783 0.103554 0.574767 H\n0.692257 0.951795 0.493710 H\n0.807743 0.048205 0.993710 H\n0.192257 0.548205 0.506290 H\n0.307743 0.451795 0.006290 H\n0.050501 0.331068 0.213967 O\n0.449499 0.668932 0.713967 O\n0.550501 0.168932 0.786033 O\n0.949499 0.831068 0.286033 O\n0.754030 0.659791 0.359061 O\n0.745970 0.340209 0.859061 O\n0.254030 0.840209 0.640939 O\n0.245970 0.159791 0.140939 O\n0.535955 0.293434 0.010191 O\n0.964045 0.706566 0.510191 O\n0.035955 0.206566 0.989809 O\n0.464045 0.793434 0.489809 O\n0.993277 0.576840 0.290223 O\n0.506723 0.423160 0.790223 O\n0.493277 0.923160 0.709777 O\n0.006723 0.076840 0.209777 O\n0.251473 0.479833 0.356433 O\n0.248527 0.520167 0.856433 O\n0.751473 0.020167 0.643567 O\n0.748527 0.979833 0.143567 O\n0.472195 0.338177 0.303679 O\n0.027805 0.661823 0.803679 O\n0.972195 0.161823 0.696321 O\n0.527805 0.838177 0.196321 O\n0.045521 0.537351 0.025740 O\n0.454479 0.462649 0.525740 O\n0.545521 0.962649 0.974260 O\n0.954479 0.037351 0.474260 O\n0.491865 0.596893 0.306521 O\n0.008135 0.403107 0.806521 O\n0.991865 0.903107 0.693479 O\n0.508135 0.096893 0.193479 O\n0.697593 0.919044 0.398933 O\n0.802407 0.080956 0.898933 O\n0.197593 0.580956 0.601067 O\n0.302407 0.419044 0.101067 O\n0.756345 0.180299 0.318952 O\n0.743655 0.819701 0.818952 O\n0.256345 0.319701 0.681048 O\n0.243655 0.680299 0.181048 O\n0.619552 0.643002 0.991191 O\n0.880448 0.356998 0.491191 O\n0.119552 0.856998 0.008809 O\n0.380448 0.143002 0.508809 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-O-P",
"density": 2.4796762277110402,
"density_atomic": 0.09331933029831817,
"volume": 900.1350495280384,
"volume_molar": 6.45326187055645,
"formula_full": "K4 Al8 P8 H20 O44",
"formula_reduced": "KAl2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -566.0260995399999,
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"band_gap": 5.087899999999999,
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"updated_at": "2021-11-28T01:37:53.656000Z",
"spacegroup": 19
},
{
"id": "mp-1218956",
"created_at": "2022-09-04T14:39:10.627849Z",
"structure_string": "Sr20 P12 Br1 O48 F3\n1.0\n-7.347271 0.000000 0.000000\n-0.001182 9.928272 0.000000\n-0.000013 0.004180 -17.198971\nSr P Br O F\n20 12 1 48 3\ndirect\n0.500568 0.501976 0.167819 Sr\n0.501179 0.997952 0.665591 Sr\n0.002352 0.994305 0.332325 Sr\n0.004451 0.504589 0.834872 Sr\n0.502136 0.999064 0.336503 Sr\n0.505225 0.501052 0.830155 Sr\n0.995957 0.500612 0.166567 Sr\n0.996859 0.999169 0.666684 Sr\n0.251357 0.616753 0.376008 Sr\n0.255204 0.125834 0.862550 Sr\n0.258110 0.734509 0.005416 Sr\n0.249482 0.253081 0.504092 Sr\n0.255898 0.141152 0.131952 Sr\n0.251061 0.629442 0.620131 Sr\n0.748216 0.881795 0.123608 Sr\n0.750358 0.383505 0.624004 Sr\n0.750651 0.747239 0.496707 Sr\n0.747710 0.241958 0.997003 Sr\n0.750360 0.371551 0.379946 Sr\n0.747943 0.874239 0.878832 Sr\n0.250075 0.287431 0.317712 P\n0.248362 0.782955 0.814102 P\n0.248268 0.829962 0.201806 P\n0.250268 0.332619 0.697162 P\n0.249794 0.884161 0.485908 P\n0.248544 0.383134 0.983273 P\n0.750384 0.217657 0.187591 P\n0.750537 0.713491 0.684679 P\n0.749695 0.670597 0.301175 P\n0.750915 0.171959 0.797088 P\n0.750160 0.609820 0.015430 P\n0.750622 0.116075 0.513970 P\n0.079657 0.000574 0.999971 Br\n0.420804 0.293343 0.370966 O\n0.412221 0.792325 0.871553 O\n0.411581 0.911998 0.168217 O\n0.421388 0.408921 0.667680 O\n0.421591 0.803265 0.460951 O\n0.410178 0.289045 0.960962 O\n0.923463 0.218744 0.135383 O\n0.922589 0.713805 0.631826 O\n0.922585 0.592315 0.327558 O\n0.923328 0.092201 0.822576 O\n0.924495 0.685477 0.042525 O\n0.921475 0.197372 0.540002 O\n0.580136 0.217771 0.133340 O\n0.580452 0.712009 0.630648 O\n0.579570 0.590434 0.328827 O\n0.580836 0.090237 0.824214 O\n0.581802 0.692094 0.043785 O\n0.578762 0.196792 0.539229 O\n0.078857 0.293191 0.370543 O\n0.070188 0.768743 0.861924 O\n0.069548 0.908341 0.184989 O\n0.079299 0.409492 0.668099 O\n0.079104 0.802685 0.459836 O\n0.068708 0.319434 0.954021 O\n0.251461 0.148593 0.274343 O\n0.268012 0.650723 0.765073 O\n0.268227 0.823211 0.292443 O\n0.251441 0.336441 0.788279 O\n0.249763 0.021582 0.441626 O\n0.271156 0.519710 0.938069 O\n0.747980 0.352031 0.234660 O\n0.747180 0.848201 0.732204 O\n0.747019 0.674812 0.210002 O\n0.748143 0.175477 0.706459 O\n0.744925 0.471084 0.058077 O\n0.750184 0.978321 0.558370 O\n0.249983 0.405346 0.257711 O\n0.245826 0.909105 0.759933 O\n0.245961 0.685829 0.165788 O\n0.249908 0.183546 0.668191 O\n0.247326 0.409366 0.072619 O\n0.248615 0.906601 0.575738 O\n0.747910 0.092332 0.241804 O\n0.751985 0.589342 0.739879 O\n0.749553 0.815615 0.335747 O\n0.749313 0.315743 0.832622 O\n0.752239 0.093578 0.424416 O\n0.747266 0.593321 0.925588 O\n0.250254 0.499615 0.500047 F\n0.652777 0.998636 0.000104 F\n0.750275 0.501590 0.499924 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.009034634734957,
"density_atomic": 0.06695408760244018,
"volume": 1254.5910639358572,
"volume_molar": 8.994433313404631,
"formula_full": "Sr20 P12 Br1 O48 F3",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -628.55172096,
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"band_gap": 5.1025,
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"updated_at": "2021-11-28T01:34:44.029000Z",
"spacegroup": 1
},
{
"id": "mp-1225485",
"created_at": "2022-09-04T14:39:05.297151Z",
"structure_string": "Ho12 Cd72\n1.0\n-7.796753 7.844098 7.971150\n7.796753 -7.844098 7.971150\n7.796753 7.844098 -7.971150\nHo Cd\n12 72\ndirect\n0.807915 0.509703 0.701788 Ho\n0.192085 0.490297 0.298212 Ho\n0.192085 0.893873 0.701788 Ho\n0.807915 0.106127 0.298212 Ho\n0.108702 0.301769 0.806933 Ho\n0.891298 0.698231 0.193067 Ho\n0.494836 0.301769 0.193067 Ho\n0.505164 0.698231 0.806933 Ho\n0.301069 0.189596 0.490665 Ho\n0.698931 0.810404 0.509335 Ho\n0.301069 0.810404 0.111473 Ho\n0.698931 0.189596 0.888527 Ho\n0.589969 0.589969 0.000000 Cd\n0.410031 0.410031 0.000000 Cd\n0.594771 0.000000 0.594771 Cd\n0.405229 0.000000 0.405229 Cd\n0.000000 0.404458 0.404458 Cd\n0.000000 0.595542 0.595542 Cd\n0.595849 0.249843 0.653993 Cd\n0.404151 0.750157 0.346007 Cd\n0.404151 0.058144 0.653993 Cd\n0.595849 0.941856 0.346007 Cd\n0.940650 0.345953 0.594696 Cd\n0.059350 0.654047 0.405304 Cd\n0.751257 0.345953 0.405304 Cd\n0.248743 0.654047 0.594696 Cd\n0.344717 0.404258 0.748975 Cd\n0.655283 0.595742 0.251025 Cd\n0.344717 0.595742 0.940459 Cd\n0.655283 0.404258 0.059541 Cd\n0.500000 0.310321 0.810321 Cd\n0.500000 0.689679 0.189679 Cd\n0.690445 0.190445 0.500000 Cd\n0.309555 0.809555 0.500000 Cd\n0.187676 0.500000 0.687676 Cd\n0.812324 0.500000 0.312324 Cd\n0.000072 0.678919 0.001823 Cd\n0.322905 0.321081 0.321153 Cd\n0.999928 0.001751 0.678847 Cd\n0.677095 0.998249 0.998177 Cd\n0.999928 0.321081 0.998177 Cd\n0.677095 0.678919 0.678847 Cd\n0.000072 0.998249 0.321153 Cd\n0.322905 0.001751 0.001823 Cd\n0.778357 0.455791 0.918510 Cd\n0.462720 0.544209 0.322566 Cd\n0.221643 0.140154 0.677434 Cd\n0.537280 0.859846 0.081490 Cd\n0.860467 0.083842 0.542549 Cd\n0.139533 0.682082 0.223375 Cd\n0.541293 0.317918 0.457451 Cd\n0.458707 0.916158 0.776625 Cd\n0.318689 0.459122 0.540480 Cd\n0.918641 0.778209 0.459520 Cd\n0.081359 0.540878 0.859568 Cd\n0.681311 0.221791 0.140432 Cd\n0.221643 0.544209 0.081490 Cd\n0.537280 0.455791 0.677434 Cd\n0.778357 0.859846 0.322566 Cd\n0.462720 0.140154 0.918510 Cd\n0.139533 0.916158 0.457451 Cd\n0.860467 0.317918 0.776625 Cd\n0.458707 0.682082 0.542549 Cd\n0.541293 0.083842 0.223375 Cd\n0.681311 0.540878 0.459520 Cd\n0.081359 0.221791 0.540480 Cd\n0.918641 0.459122 0.140432 Cd\n0.318689 0.778209 0.859568 Cd\n0.915096 0.824621 0.909525 Cd\n0.084904 0.175379 0.090475 Cd\n0.084904 0.994429 0.909525 Cd\n0.915096 0.005571 0.090475 Cd\n0.742865 0.648714 0.905849 Cd\n0.257135 0.351286 0.094151 Cd\n0.257135 0.162984 0.905849 Cd\n0.742865 0.837016 0.094151 Cd\n0.856246 0.090652 0.765594 Cd\n0.143754 0.909348 0.234406 Cd\n0.325058 0.090652 0.234406 Cd\n0.674942 0.909348 0.765594 Cd\n0.095071 0.240720 0.335792 Cd\n0.904929 0.759280 0.664208 Cd\n0.095071 0.759280 0.854351 Cd\n0.904929 0.240720 0.145649 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Ho",
"Cd"
],
"chemical_system": "Cd-Ho",
"density": 8.577478624469007,
"density_atomic": 0.0430766107745219,
"volume": 1950.014137362976,
"volume_molar": 13.980070975225974,
"formula_full": "Ho12 Cd72",
"formula_reduced": "HoCd6",
"formula_anonymous": "AB6",
"energy": -135.1368776,
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"energy_uncorrected": -135.1368776,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.493000Z",
"spacegroup": 71
},
{
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