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{
"id": "mp-19337",
"created_at": "2022-09-04T14:40:31.714903Z",
"structure_string": "Ba12 Co4 Sb8 O36\n1.0\n5.944713 0.001166 0.000937\n2.973759 -5.162435 14.702977\n-0.002013 -10.289969 0.012695\nBa Co Sb O\n12 4 8 36\ndirect\n0.374720 0.250436 0.374792 Ba\n0.874656 0.250662 0.874551 Ba\n0.124959 0.750081 0.125011 Ba\n0.625673 0.748815 0.625649 Ba\n0.956300 0.087336 0.289100 Ba\n0.456506 0.086983 0.790272 Ba\n0.793252 0.413294 0.126062 Ba\n0.293651 0.413566 0.626807 Ba\n0.206353 0.586430 0.873218 Ba\n0.706747 0.586704 0.373912 Ba\n0.043702 0.912661 0.710832 Ba\n0.543490 0.913025 0.209788 Ba\n0.249972 0.500064 0.249988 Co\n0.500038 0.999922 0.500047 Co\n0.750027 0.499945 0.750001 Co\n0.999965 0.000069 0.999941 Co\n0.326036 0.347855 0.992700 Sb\n0.825900 0.348132 0.492479 Sb\n0.674107 0.651859 0.007591 Sb\n0.173959 0.652151 0.507231 Sb\n0.575948 0.848024 0.909442 Sb\n0.075904 0.848191 0.409414 Sb\n0.424124 0.151868 0.090549 Sb\n0.924019 0.151917 0.590588 Sb\n0.625165 0.749673 0.106913 O\n0.125292 0.749685 0.606872 O\n0.374793 0.250239 0.893110 O\n0.874743 0.250405 0.393086 O\n0.847208 0.749930 0.884365 O\n0.347134 0.750076 0.384191 O\n0.152796 0.249959 0.115721 O\n0.652851 0.250038 0.615730 O\n0.597343 0.249869 0.115785 O\n0.097054 0.250044 0.615776 O\n0.402861 0.749945 0.884314 O\n0.902743 0.750144 0.384132 O\n0.707901 0.584042 0.877231 O\n0.207925 0.584276 0.377323 O\n0.457932 0.084140 0.288897 O\n0.957996 0.083931 0.789258 O\n0.788368 0.915690 0.957596 O\n0.288357 0.915907 0.457456 O\n0.704209 0.084247 0.042401 O\n0.204038 0.084228 0.542494 O\n0.461716 0.583878 0.123535 O\n0.962187 0.584039 0.623535 O\n0.295861 0.915704 0.957634 O\n0.795890 0.915825 0.457486 O\n0.211612 0.084260 0.042450 O\n0.711670 0.084145 0.542506 O\n0.292104 0.415689 0.122697 O\n0.792088 0.415991 0.622751 O\n0.537800 0.415957 0.876470 O\n0.038287 0.416127 0.376469 O\n0.954511 0.583850 0.123577 O\n0.454487 0.583955 0.623718 O\n0.045521 0.416043 0.876277 O\n0.545482 0.416152 0.376435 O\n0.542058 0.915862 0.711110 O\n0.042013 0.916068 0.210735 O\n",
"nsites": 60,
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"elements": [
"Ba",
"Co",
"Sb",
"O"
],
"chemical_system": "Ba-Co-O-Sb",
"density": 6.342568864432062,
"density_atomic": 0.06674259306761063,
"volume": 898.9761596349673,
"volume_molar": 9.02293495534334,
"formula_full": "Ba12 Co4 Sb8 O36",
"formula_reduced": "Ba3CoSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -408.89973577,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:02.084000Z",
"spacegroup": 194
},
{
"id": "mp-1517197",
"created_at": "2022-09-04T14:44:27.632825Z",
"structure_string": "Pr1 Eu1 Mn1 Sb1 O6\n1.0\n0.000000 -4.066813 -4.066813\n4.066813 -0.000000 -4.066813\n4.066813 -4.066813 0.000000\nPr Eu Mn Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sb\n0.743246 0.256754 0.256754 O\n0.256754 0.743246 0.743246 O\n0.743246 0.256754 0.743246 O\n0.256754 0.743246 0.256754 O\n0.743246 0.743246 0.256754 O\n0.256754 0.256754 0.743246 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Eu-Mn-O-Pr-Sb",
"density": 6.981357188675986,
"density_atomic": 0.07433740472114711,
"volume": 134.52177995064244,
"volume_molar": 8.101090941485147,
"formula_full": "Pr1 Eu1 Mn1 Sb1 O6",
"formula_reduced": "PrEuMnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.28847012,
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"updated_at": "2021-11-28T01:36:38.021000Z",
"spacegroup": 216
},
{
"id": "mp-776415",
"created_at": "2022-09-04T14:44:27.732221Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.167173 0.000000 0.000000\n-0.054542 5.492370 0.000000\n-2.572847 -1.794988 11.486596\nLi V O F\n3 6 3 15\ndirect\n0.409142 0.988491 0.848442 Li\n0.734547 0.195952 0.483446 Li\n0.605679 0.159808 0.183193 Li\n0.321216 0.322561 0.668718 V\n0.183684 0.177727 0.334733 V\n0.654927 0.652064 0.336063 V\n0.849814 0.840418 0.669315 V\n0.515456 0.490438 0.001223 V\n0.982795 0.012786 0.002478 V\n0.156583 0.048145 0.704340 O\n0.498819 0.370074 0.369058 O\n0.707314 0.210928 0.037050 O\n0.180690 0.269186 0.952057 F\n0.050740 0.553336 0.711439 F\n0.293415 0.794273 0.958676 F\n0.106734 0.261261 0.498299 F\n0.228411 0.081560 0.166989 F\n0.535727 0.408453 0.834140 F\n0.520828 0.610896 0.630966 F\n0.381936 0.889969 0.380219 F\n0.620236 0.118929 0.618029 F\n0.470291 0.580924 0.167021 F\n0.770049 0.915319 0.833679 F\n0.866130 0.763160 0.495684 F\n0.827493 0.965150 0.295357 F\n0.835435 0.721231 0.046238 F\n0.936946 0.431926 0.283757 F\n",
"nsites": 27,
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"elements": [
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"F"
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"volume": 325.98989278701305,
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -185.80074516,
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"updated_at": "2021-11-28T01:36:39.819000Z",
"spacegroup": 1
},
{
"id": "mp-1176640",
"created_at": "2022-09-04T14:46:59.500053Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n-2.932111 2.992726 4.178115\n2.932111 -2.992726 4.178115\n2.932111 2.992726 -4.178115\nLi Mn Cr O\n2 2 2 8\ndirect\n0.868707 0.118707 0.750000 Li\n0.131293 0.881293 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.710303 0.742670 0.967634 O\n0.275036 0.742670 0.532366 O\n0.269000 0.290348 0.521349 O\n0.269000 0.747651 0.978651 O\n0.731000 0.709652 0.478651 O\n0.731000 0.252349 0.021349 O\n0.724964 0.257330 0.467634 O\n0.289697 0.257330 0.032366 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.0281047494611615,
"density_atomic": 0.0954641458080823,
"volume": 146.65191713070055,
"volume_molar": 6.308274912035244,
"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
"formula_anonymous": "ABCD4",
"energy": -112.2089271,
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"updated_at": "2021-11-28T01:37:49.548000Z",
"spacegroup": 74
},
{
"id": "mp-1234861",
"created_at": "2022-09-04T14:47:05.225212Z",
"structure_string": "Ba4 Yb8 Mg1 Co4 O20\n1.0\n5.721964 -0.040931 -0.036395\n-0.051613 7.137646 0.220040\n-0.088609 0.360912 12.820253\nBa Yb Mg Co O\n4 8 1 4 20\ndirect\n0.275852 0.930096 0.896723 Ba\n0.766676 0.124057 0.115828 Ba\n0.766921 0.452191 0.609917 Ba\n0.251045 0.633372 0.412418 Ba\n0.267442 0.112715 0.577186 Yb\n0.753195 0.914002 0.419898 Yb\n0.784644 0.588863 0.905617 Yb\n0.275964 0.376748 0.012361 Yb\n0.276099 0.375401 0.778281 Yb\n0.702335 0.647535 0.220557 Yb\n0.769438 0.887172 0.698987 Yb\n0.244842 0.149064 0.311097 Yb\n0.256773 0.867428 0.170621 Mg\n0.268980 0.703928 0.658206 Co\n0.768540 0.328191 0.382811 Co\n0.774632 0.177815 0.834329 Co\n0.159820 0.512873 0.173723 Co\n0.264816 0.463542 0.605223 O\n0.747110 0.582223 0.408189 O\n0.774326 0.937383 0.897765 O\n0.256414 0.098875 0.085743 O\n0.989021 0.883568 0.266165 O\n0.538519 0.149286 0.730169 O\n0.934279 0.364530 0.250737 O\n0.502284 0.658784 0.764947 O\n0.998893 0.151431 0.728085 O\n0.495021 0.899660 0.281174 O\n0.043659 0.661544 0.767034 O\n0.396481 0.430137 0.251182 O\n0.386634 0.660281 0.088882 O\n0.000705 0.313234 0.902908 O\n0.523063 0.195159 0.441213 O\n0.040667 0.825255 0.574641 O\n0.003774 0.184642 0.448847 O\n0.490966 0.829679 0.572341 O\n0.943015 0.570829 0.074987 O\n0.557156 0.312211 0.908987 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 7.979492609412933,
"density_atomic": 0.07073305954820938,
"volume": 523.0934479058126,
"volume_molar": 8.513898307898732,
"formula_full": "Ba4 Yb8 Mg1 Co4 O20",
"formula_reduced": "Ba4Yb8Mg(CoO5)4",
"formula_anonymous": "AB4C4D8E20",
"energy": -248.85481016,
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"updated_at": "2021-11-28T01:37:48.247000Z",
"spacegroup": 1
},
{
"id": "mp-1197321",
"created_at": "2022-09-04T14:41:12.996948Z",
"structure_string": "K4 Al2 B10 O28\n1.0\n13.421691 0.000000 0.000000\n0.000000 7.010162 0.000000\n0.000000 0.043188 7.034641\nK Al B O\n4 2 10 28\ndirect\n0.631913 0.414672 0.446937 K\n0.131913 0.585328 0.553063 K\n0.918591 0.977351 0.903731 K\n0.418591 0.022649 0.096269 K\n0.779633 0.878636 0.381727 Al\n0.279633 0.121364 0.618273 Al\n0.651315 0.769018 0.084469 B\n0.151315 0.230982 0.915531 B\n0.704104 0.793306 0.752451 B\n0.204104 0.206694 0.247549 B\n0.529099 0.676627 0.818021 B\n0.029099 0.323373 0.181979 B\n0.408988 0.417391 0.731117 B\n0.908988 0.582609 0.268883 B\n0.355916 0.749995 0.704117 B\n0.855916 0.250005 0.295883 B\n0.781599 0.126543 0.339707 O\n0.281599 0.873457 0.660293 O\n0.662343 0.254806 0.933848 O\n0.162343 0.745194 0.066152 O\n0.777715 0.841571 0.629881 O\n0.277715 0.158429 0.370119 O\n0.459872 0.548027 0.221947 O\n0.959872 0.451973 0.778053 O\n0.887593 0.770737 0.286256 O\n0.387593 0.229263 0.713744 O\n0.028499 0.980549 0.518479 O\n0.528499 0.019451 0.481521 O\n0.671424 0.781903 0.271996 O\n0.171424 0.218097 0.728004 O\n0.737656 0.286435 0.837171 O\n0.237656 0.713565 0.162829 O\n0.558514 0.711693 0.021062 O\n0.058514 0.288307 0.978938 O\n0.723224 0.818061 0.947850 O\n0.223224 0.181939 0.052150 O\n0.614904 0.718625 0.694545 O\n0.114904 0.281375 0.305455 O\n0.446675 0.808097 0.773693 O\n0.946675 0.191903 0.226307 O\n0.501064 0.476220 0.792486 O\n0.001064 0.523780 0.207514 O\n0.336099 0.554554 0.684057 O\n0.836099 0.445446 0.315943 O\n",
"nsites": 44,
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"elements": [
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"formula_full": "K4 Al2 B10 O28",
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"energy": -301.46912665,
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{
"id": "mp-1239312",
"created_at": "2022-09-04T14:39:44.857483Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n7.646408 0.018492 -0.669629\n0.016431 8.022877 -0.034137\n0.023077 -0.042632 10.057687\nLi Fe P O\n6 6 8 32\ndirect\n0.112365 0.358500 0.795151 Li\n0.905607 0.633584 0.207563 Li\n0.592431 0.133869 0.542359 Li\n0.406375 0.864092 0.455096 Li\n0.391714 0.859345 0.954771 Li\n0.094336 0.362541 0.296231 Li\n0.898841 0.640629 0.703017 Fe\n0.604148 0.144184 0.053549 Fe\n0.491438 0.508082 0.001830 Fe\n0.478633 0.491496 0.497600 Fe\n0.018499 0.990082 0.252169 Fe\n0.011976 0.014618 0.746291 Fe\n0.203912 0.198459 0.020854 P\n0.301322 0.695585 0.731022 P\n0.298052 0.685543 0.232953 P\n0.697355 0.305085 0.765221 P\n0.697249 0.313358 0.272954 P\n0.796084 0.805393 0.987949 P\n0.199324 0.188196 0.514062 P\n0.806191 0.815692 0.477148 P\n0.241607 0.871596 0.774149 O\n0.874476 0.798841 0.848348 O\n0.847806 0.429662 0.280907 O\n0.902218 0.807523 0.348918 O\n0.946872 0.857405 0.600186 O\n0.945067 0.857743 0.091223 O\n0.062524 0.142978 0.908906 O\n0.051889 0.129392 0.405079 O\n0.109463 0.201199 0.647052 O\n0.141040 0.576200 0.720715 O\n0.116782 0.188720 0.153431 O\n0.146600 0.568052 0.220827 O\n0.391123 0.692508 0.099587 O\n0.263099 0.374622 0.979023 O\n0.249465 0.366327 0.471078 O\n0.246672 0.867671 0.272768 O\n0.725702 0.633403 0.026399 O\n0.385460 0.691259 0.596614 O\n0.439717 0.638473 0.842582 O\n0.364268 0.078466 0.027437 O\n0.850489 0.431257 0.779663 O\n0.447366 0.632646 0.341914 O\n0.552676 0.361903 0.659980 O\n0.615469 0.304712 0.904737 O\n0.554793 0.349301 0.149000 O\n0.645446 0.935869 0.973611 O\n0.600944 0.304863 0.400040 O\n0.651526 0.930112 0.466673 O\n0.763434 0.131574 0.726725 O\n0.757649 0.635299 0.527978 O\n0.749838 0.131884 0.218663 O\n0.352661 0.070209 0.527996 O\n",
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"formula_full": "Li6 Fe6 P8 O32",
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},
{
"id": "mp-1215881",
"created_at": "2022-09-04T14:42:41.491680Z",
"structure_string": "Zn1 Cl2 O14\n1.0\n0.000000 -0.002164 -4.695559\n-3.891650 -6.667070 -0.002403\n-3.891650 6.667070 0.002403\nZn Cl O\n1 2 14\ndirect\n0.249946 0.000225 0.999775 Zn\n0.492998 0.334050 0.665950 Cl\n0.998962 0.668316 0.331684 Cl\n0.929070 0.103715 0.896285 O\n0.930091 0.794058 0.897531 O\n0.930091 0.102469 0.205942 O\n0.568460 0.895782 0.104218 O\n0.567868 0.207570 0.103726 O\n0.567868 0.896274 0.792430 O\n0.591206 0.437162 0.562838 O\n0.593308 0.127918 0.564304 O\n0.593308 0.435696 0.872082 O\n0.094297 0.563390 0.436610 O\n0.097755 0.872814 0.434673 O\n0.097755 0.565327 0.127186 O\n0.182581 0.330532 0.669468 O\n0.687835 0.664703 0.335297 O\n",
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