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{
"id": "mp-556730",
"created_at": "2022-09-04T14:48:16.711901Z",
"structure_string": "Ca2 U2 Mo8 O32\n1.0\n6.748323 0.000000 0.000000\n0.000000 8.361701 0.000000\n0.000000 8.282364 11.645684\nCa U Mo O\n2 2 8 32\ndirect\n0.300179 0.500000 0.250000 Ca\n0.699821 0.500000 0.750000 Ca\n0.698735 0.000000 0.750000 U\n0.301265 0.000000 0.250000 U\n0.832740 0.798864 0.406916 Mo\n0.167260 0.201136 0.593084 Mo\n0.830619 0.301458 0.404039 Mo\n0.832740 0.201136 0.093084 Mo\n0.167260 0.798864 0.906916 Mo\n0.169381 0.698542 0.595961 Mo\n0.830619 0.698542 0.095961 Mo\n0.169381 0.301458 0.904039 Mo\n0.150552 0.184725 0.067937 O\n0.152926 0.093329 0.903447 O\n0.150552 0.815275 0.432063 O\n0.419995 0.635131 0.624383 O\n0.580005 0.364869 0.375617 O\n0.148325 0.314346 0.437162 O\n0.843761 0.594802 0.402517 O\n0.849448 0.184725 0.567937 O\n0.934172 0.500000 0.250000 O\n0.847074 0.906671 0.096553 O\n0.419995 0.364869 0.875617 O\n0.942480 0.000000 0.250000 O\n0.152926 0.906671 0.596553 O\n0.422268 0.872416 0.870790 O\n0.057520 0.000000 0.750000 O\n0.156239 0.405198 0.597483 O\n0.065828 0.500000 0.750000 O\n0.851675 0.685654 0.562838 O\n0.698948 0.783425 0.747258 O\n0.301052 0.783425 0.247258 O\n0.148325 0.685654 0.062838 O\n0.851675 0.314346 0.937162 O\n0.847074 0.093329 0.403447 O\n0.577732 0.127584 0.129210 O\n0.849448 0.815275 0.932063 O\n0.698948 0.216575 0.752742 O\n0.843761 0.405198 0.097483 O\n0.577732 0.872416 0.370790 O\n0.422268 0.127584 0.629210 O\n0.156239 0.594802 0.902517 O\n0.301052 0.216575 0.252742 O\n0.580005 0.635131 0.124383 O\n",
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"formula_full": "Ca2 U2 Mo8 O32",
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"spacegroup": 13
},
{
"id": "mp-1025917",
"created_at": "2022-09-04T14:47:23.709345Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n1.616452 -2.799776 0.000000\n1.616452 2.799776 0.000000\n0.000000 0.000000 29.683020\nMo W Se S\n1 2 2 4\ndirect\n0.000000 0.000000 0.115638 Mo\n0.000000 0.000000 0.578346 W\n0.333333 0.666667 0.346990 W\n0.000000 0.000000 0.404782 Se\n0.000000 0.000000 0.289144 Se\n0.333333 0.666667 0.063340 S\n0.333333 0.666667 0.525874 S\n0.333333 0.666667 0.167931 S\n0.333333 0.666667 0.630796 S\n",
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],
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"density": 4.634152846736968,
"density_atomic": 0.033497957695977694,
"volume": 268.6730958849078,
"volume_molar": 17.97763557604324,
"formula_full": "Mo1 W2 Se2 S4",
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"formula_anonymous": "AB2C2D4",
"energy": -69.86219009,
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"spacegroup": 156
},
{
"id": "mp-669421",
"created_at": "2022-09-04T14:48:16.861258Z",
"structure_string": "Al4 Tl4 Si4 O16\n1.0\n5.579793 0.000000 0.000000\n0.000000 7.368093 0.000000\n0.000000 0.000000 9.128100\nAl Tl Si O\n4 4 4 16\ndirect\n0.250000 0.999317 0.567769 Al\n0.250000 0.500683 0.067769 Al\n0.750000 0.499317 0.932231 Al\n0.750000 0.000683 0.432231 Al\n0.250000 0.626214 0.748179 Tl\n0.750000 0.126214 0.751821 Tl\n0.750000 0.373786 0.251821 Tl\n0.250000 0.873786 0.248179 Tl\n0.750000 0.813437 0.086706 Si\n0.750000 0.686563 0.586706 Si\n0.250000 0.313437 0.413294 Si\n0.250000 0.186563 0.913294 Si\n0.031311 0.148095 0.442468 O\n0.250000 0.107641 0.744141 O\n0.750000 0.607641 0.755859 O\n0.750000 0.541117 0.462719 O\n0.250000 0.041117 0.037281 O\n0.968689 0.648095 0.057532 O\n0.468689 0.351905 0.942468 O\n0.468689 0.148095 0.442468 O\n0.250000 0.392359 0.244141 O\n0.750000 0.958883 0.962719 O\n0.250000 0.458883 0.537281 O\n0.531311 0.648095 0.057532 O\n0.531311 0.851905 0.557532 O\n0.031311 0.351905 0.942468 O\n0.750000 0.892359 0.255859 O\n0.968689 0.851905 0.557532 O\n",
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"volume": 375.2784064654433,
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"formula_full": "Al4 Tl4 Si4 O16",
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{
"id": "mp-20783",
"created_at": "2022-09-04T14:47:23.714448Z",
"structure_string": "Y4 Fe4 O12\n1.0\n5.339977 0.000000 0.000000\n0.000000 5.664181 0.000000\n0.000000 0.000000 7.725816\nY Fe O\n4 4 12\ndirect\n0.518770 0.431138 0.250000 Y\n0.018770 0.068862 0.750000 Y\n0.981230 0.931138 0.250000 Y\n0.481230 0.568862 0.750000 Y\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.191124 0.806273 0.940846 O\n0.691124 0.693727 0.059154 O\n0.308876 0.306273 0.559154 O\n0.808876 0.193727 0.440846 O\n0.808876 0.193727 0.059154 O\n0.308876 0.306273 0.940846 O\n0.691124 0.693727 0.440846 O\n0.191124 0.806273 0.559154 O\n0.614864 0.957504 0.750000 O\n0.114864 0.542496 0.250000 O\n0.885136 0.457504 0.750000 O\n0.385136 0.042496 0.250000 O\n",
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],
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"density": 5.478737149544654,
"density_atomic": 0.08558726051568348,
"volume": 233.67963736069214,
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"formula_full": "Y4 Fe4 O12",
"formula_reduced": "YFeO3",
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{
"id": "mp-764994",
"created_at": "2022-09-04T14:48:16.952153Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.732393 0.000000 0.000000\n4.862250 8.469539 0.000000\n-0.078593 -0.159545 -14.372229\nLi V P O\n6 6 16 58\ndirect\n0.708311 0.783710 0.048909 Li\n0.081725 0.308181 0.062510 Li\n0.769274 0.673391 0.447748 Li\n0.230731 0.328379 0.556341 Li\n0.307800 0.219102 0.948003 Li\n0.000192 0.002340 0.508125 Li\n0.568106 0.568321 0.249934 V\n0.434550 0.435022 0.748126 V\n0.006115 0.568862 0.752264 V\n0.991410 0.435680 0.252101 V\n0.436668 0.999376 0.255496 V\n0.561764 0.998405 0.742335 V\n0.227427 0.917234 0.838079 P\n0.081830 0.780027 0.336697 P\n0.700481 0.920061 0.345154 P\n0.333473 0.664963 0.134328 P\n0.330624 0.660906 0.631998 P\n0.679649 0.776232 0.836084 P\n0.778346 0.685340 0.660815 P\n0.089584 0.318089 0.846278 P\n0.915656 0.687887 0.153025 P\n0.224630 0.318123 0.340041 P\n0.320227 0.225132 0.164210 P\n0.664318 0.337198 0.367603 P\n0.664991 0.331894 0.864050 P\n0.298508 0.080795 0.654965 P\n0.918164 0.221396 0.665461 P\n0.772146 0.083460 0.161833 P\n0.195603 0.010976 0.572397 O\n0.257432 0.912766 0.333882 O\n0.992172 0.760889 0.064776 O\n0.087094 0.744469 0.833135 O\n0.380850 0.910092 0.817749 O\n0.342542 0.813535 0.183778 O\n0.543573 0.926018 0.334065 O\n0.766340 0.992977 0.077255 O\n0.655303 0.919858 0.826934 O\n0.188125 0.668369 0.678278 O\n0.078374 0.618198 0.326413 O\n0.481815 0.808142 0.672848 O\n0.349992 0.667941 0.031747 O\n0.324904 0.644989 0.529065 O\n0.481693 0.660464 0.179035 O\n0.099039 0.477891 0.824866 O\n0.181034 0.517115 0.171463 O\n0.659045 0.742578 0.334693 O\n0.793973 0.794261 0.749408 O\n0.788426 0.765362 0.571408 O\n0.747164 0.763886 0.925242 O\n0.518879 0.622249 0.814741 O\n0.323317 0.506118 0.673374 O\n0.742743 0.661288 0.163188 O\n0.383536 0.473572 0.325263 O\n0.085063 0.349940 0.326177 O\n0.005605 0.799171 0.242389 O\n0.992490 0.791159 0.417849 O\n0.008935 0.201274 0.587570 O\n0.917039 0.652379 0.671411 O\n0.618733 0.528343 0.673864 O\n0.258777 0.337416 0.836544 O\n0.674514 0.491879 0.326169 O\n0.481191 0.378678 0.182078 O\n0.244718 0.238258 0.076700 O\n0.213003 0.240219 0.430106 O\n0.208099 0.206152 0.252174 O\n0.343670 0.259550 0.664189 O\n0.817317 0.473953 0.821680 O\n0.905905 0.526679 0.177003 O\n0.517623 0.339816 0.822287 O\n0.654132 0.327836 0.966872 O\n0.672521 0.350366 0.470422 O\n0.515501 0.190186 0.325419 O\n0.927107 0.383604 0.672335 O\n0.809921 0.330522 0.321417 O\n0.343640 0.080892 0.169318 O\n0.201002 0.001029 0.748863 O\n0.233438 0.006072 0.923395 O\n0.453393 0.071801 0.663263 O\n0.654026 0.183056 0.814585 O\n0.618256 0.090205 0.181443 O\n0.914708 0.255672 0.162560 O\n0.020633 0.252609 0.938444 O\n0.987425 0.199333 0.763573 O\n0.741891 0.088258 0.665229 O\n0.799602 0.990389 0.428827 O\n0.799585 0.003391 0.252228 O\n",
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],
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"volume": 1184.6867694221532,
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
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"energy": -656.68505584,
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{
"id": "mp-1224861",
"created_at": "2022-09-04T14:48:16.958881Z",
"structure_string": "Ga2 Cu1 Ag1 Te4\n1.0\n-3.121787 3.121787 6.122895\n3.121787 -3.121787 6.122895\n3.121787 3.121787 -6.122895\nGa Cu Ag Te\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.118041 0.132908 0.489554 Te\n0.643354 0.628488 0.510446 Te\n0.371512 0.881959 0.014866 Te\n0.867092 0.356646 0.985134 Te\n",
"nsites": 8,
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"energy": -29.49620757,
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{
"id": "mp-1217789",
"created_at": "2022-09-04T14:47:23.719693Z",
"structure_string": "Sr2 Sm2 Ga6 O14\n1.0\n5.645066 -5.739036 0.000000\n5.645066 5.739036 0.000000\n0.000000 0.000000 5.329081\nSr Sm Ga O\n2 2 6 14\ndirect\n0.161769 0.838231 0.490601 Sr\n0.838231 0.161769 0.490601 Sr\n0.660955 0.660955 0.514598 Sm\n0.339045 0.339045 0.514598 Sm\n0.500000 0.000000 0.995194 Ga\n0.000000 0.500000 0.995194 Ga\n0.358986 0.641014 0.034407 Ga\n0.852453 0.852453 0.967127 Ga\n0.641014 0.358986 0.034407 Ga\n0.147547 0.147547 0.967127 Ga\n0.418292 0.835415 0.204725 O\n0.901367 0.656665 0.786794 O\n0.581708 0.164585 0.204725 O\n0.098633 0.343335 0.786794 O\n0.343335 0.098633 0.786794 O\n0.835415 0.418292 0.204725 O\n0.656665 0.901367 0.786794 O\n0.164585 0.581708 0.204725 O\n0.000000 0.000000 0.818730 O\n0.500000 0.500000 0.213361 O\n0.373306 0.626694 0.693364 O\n0.845814 0.845814 0.305624 O\n0.626694 0.373306 0.693364 O\n0.154186 0.154186 0.305624 O\n",
"nsites": 24,
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{
"id": "mp-23495",
"created_at": "2022-09-04T14:48:19.850307Z",
"structure_string": "K4 Zn2 Br8\n1.0\n7.633479 0.000000 0.000000\n0.000000 7.363811 0.000000\n0.000000 3.016455 8.825091\nK Zn Br\n4 2 8\ndirect\n0.750000 0.221427 0.574085 K\n0.250000 0.778573 0.425915 K\n0.750000 0.294340 0.044647 K\n0.250000 0.705660 0.955353 K\n0.750000 0.718053 0.206131 Zn\n0.250000 0.281947 0.793869 Zn\n0.750000 0.893122 0.935207 Br\n0.250000 0.106878 0.064793 Br\n0.750000 0.925222 0.362792 Br\n0.250000 0.074778 0.637208 Br\n0.000790 0.499759 0.266399 Br\n0.500790 0.500241 0.733601 Br\n0.999210 0.500241 0.733601 Br\n0.499210 0.499759 0.266399 Br\n",
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{
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