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{
"id": "mp-1519016",
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{
"id": "mp-1042681",
"created_at": "2022-09-04T14:40:33.640560Z",
"structure_string": "Mg8 Fe16 Co8 O56\n1.0\n7.124985 -0.459934 0.000000\n-2.758292 10.520954 0.000000\n0.000000 0.000000 13.333197\nMg Fe Co O\n8 16 8 56\ndirect\n0.048814 0.772820 0.488469 Mg\n0.312338 0.946261 0.862617 Mg\n0.687662 0.553739 0.362617 Mg\n0.687662 0.053739 0.137383 Mg\n0.312338 0.446261 0.637383 Mg\n0.048814 0.272820 0.011531 Mg\n0.951186 0.227180 0.511531 Mg\n0.951186 0.727180 0.988469 Mg\n0.826617 0.970182 0.878543 Fe\n0.414361 0.685579 0.007990 Fe\n0.414361 0.185579 0.492010 Fe\n0.585639 0.314421 0.992010 Fe\n0.471427 0.765017 0.715163 Fe\n0.528573 0.734983 0.215163 Fe\n0.528573 0.234983 0.284837 Fe\n0.471427 0.265017 0.784837 Fe\n0.585639 0.814421 0.507990 Fe\n0.877460 0.458948 0.155350 Fe\n0.122540 0.041052 0.655350 Fe\n0.122540 0.541052 0.844650 Fe\n0.173383 0.529818 0.378543 Fe\n0.826617 0.470182 0.621457 Fe\n0.173383 0.029818 0.121457 Fe\n0.877460 0.958948 0.344650 Fe\n0.621233 0.067917 0.683144 Co\n0.378767 0.432083 0.183144 Co\n0.378767 0.932083 0.316856 Co\n0.621233 0.567917 0.816856 Co\n0.977876 0.247931 0.767066 Co\n0.022124 0.252069 0.267066 Co\n0.022124 0.752069 0.232934 Co\n0.977876 0.747931 0.732934 Co\n0.758836 0.968364 0.010723 O\n0.241164 0.531636 0.510723 O\n0.241164 0.031636 0.989277 O\n0.758836 0.468364 0.489277 O\n0.993460 0.871380 0.846098 O\n0.006540 0.628620 0.346098 O\n0.006540 0.128620 0.153902 O\n0.993460 0.371380 0.653902 O\n0.994377 0.143348 0.875288 O\n0.005623 0.356652 0.375288 O\n0.005623 0.856652 0.124712 O\n0.994377 0.643348 0.624712 O\n0.636409 0.926349 0.269740 O\n0.363591 0.573651 0.769740 O\n0.363591 0.073651 0.730260 O\n0.636409 0.426349 0.230260 O\n0.991484 0.138164 0.367771 O\n0.008516 0.361836 0.867771 O\n0.008516 0.861836 0.632229 O\n0.991484 0.638164 0.132229 O\n0.095212 0.891755 0.334950 O\n0.362856 0.829103 0.427690 O\n0.904788 0.608245 0.834951 O\n0.095212 0.391755 0.165049 O\n0.733868 0.712437 0.460459 O\n0.266132 0.787563 0.960459 O\n0.266132 0.287563 0.539541 O\n0.733868 0.212437 0.039541 O\n0.795460 0.954945 0.477900 O\n0.204540 0.545055 0.977900 O\n0.204540 0.045055 0.522100 O\n0.795460 0.454945 0.022100 O\n0.437027 0.173352 0.913627 O\n0.562973 0.326648 0.413627 O\n0.562973 0.826648 0.086373 O\n0.437027 0.673352 0.586373 O\n0.709601 0.208464 0.767536 O\n0.290399 0.291536 0.267536 O\n0.290399 0.791536 0.232464 O\n0.709601 0.708464 0.732464 O\n0.592988 0.442386 0.700834 O\n0.407012 0.057614 0.200834 O\n0.407012 0.557614 0.299166 O\n0.592988 0.942386 0.799166 O\n0.227700 0.276193 0.732172 O\n0.772300 0.223807 0.232172 O\n0.772300 0.723807 0.267828 O\n0.227700 0.776193 0.767828 O\n0.524801 0.407440 0.881022 O\n0.475199 0.092560 0.381022 O\n0.475199 0.592560 0.118978 O\n0.524801 0.907440 0.618978 O\n0.362856 0.329103 0.072310 O\n0.637144 0.170897 0.572310 O\n0.637144 0.670897 0.927690 O\n0.904788 0.108245 0.665049 O\n",
"nsites": 88,
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"elements": [
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"density_atomic": 0.08956165231654743,
"volume": 982.5633820261834,
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"formula_full": "Mg8 Fe16 Co8 O56",
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"updated_at": "2021-11-28T01:34:59.809000Z",
"spacegroup": 14
},
{
"id": "mp-1017066",
"created_at": "2022-09-04T14:40:33.644611Z",
"structure_string": "Rb2 Hf2 Mg12\n1.0\n4.608142 0.000000 0.000000\n0.000000 9.660410 0.000000\n0.000000 0.000000 9.697348\nRb Hf Mg\n2 2 12\ndirect\n0.500000 0.369998 0.500000 Rb\n0.500000 0.869998 0.000000 Rb\n0.500000 0.875081 0.500000 Hf\n0.500000 0.375081 0.000000 Hf\n0.500000 0.124321 0.243843 Mg\n0.500000 0.124321 0.756157 Mg\n0.000000 0.877733 0.281708 Mg\n0.000000 0.877733 0.718292 Mg\n0.000000 0.093519 0.500000 Mg\n0.000000 0.657297 0.500000 Mg\n0.500000 0.624321 0.743843 Mg\n0.500000 0.624321 0.256157 Mg\n0.000000 0.377733 0.781708 Mg\n0.000000 0.377733 0.218292 Mg\n0.000000 0.593519 0.000000 Mg\n0.000000 0.157297 0.000000 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Hf-Mg-Rb",
"density": 3.1525626397488624,
"density_atomic": 0.03706342839458996,
"volume": 431.6923903978476,
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"formula_full": "Rb2 Hf2 Mg12",
"formula_reduced": "RbHfMg6",
"formula_anonymous": "ABC6",
"energy": -36.2241239,
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"updated_at": "2021-11-28T01:35:02.635000Z",
"spacegroup": 38
},
{
"id": "mp-1237236",
"created_at": "2022-09-04T14:40:33.656733Z",
"structure_string": "Zn3 Rh1 F6\n1.0\n-3.068997 -5.602902 0.039042\n-2.268091 5.128602 -0.720381\n-1.850708 0.930386 -8.132459\nZn Rh F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Rh\n0.968316 0.300077 0.821745 F\n0.031684 0.699923 0.178255 F\n0.788420 0.736380 0.713208 F\n0.211580 0.263620 0.286792 F\n0.391927 0.759445 0.926014 F\n0.608073 0.240555 0.073986 F\n",
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"elements": [
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"Rh",
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],
"chemical_system": "F-Rh-Zn",
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"density_atomic": 0.045022746671717274,
"volume": 222.10994973085184,
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"formula_full": "Zn3 Rh1 F6",
"formula_reduced": "Zn3RhF6",
"formula_anonymous": "AB3C6",
"energy": -39.40895309,
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"spacegroup": 2
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{
"id": "mp-1246679",
"created_at": "2022-09-04T14:40:33.632141Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.571164 -0.055652 0.093882\n-10.406355 5.391813 0.000000\n-0.182107 -0.351472 12.457393\nSr Sb N\n8 4 12\ndirect\n0.500314 0.039703 0.856199 Sr\n0.499686 0.539389 0.643801 Sr\n0.499686 0.960297 0.143801 Sr\n0.500314 0.460611 0.356199 Sr\n0.499964 0.866777 0.576053 Sr\n0.500036 0.366813 0.923947 Sr\n0.500036 0.133223 0.423947 Sr\n0.499964 0.633187 0.076053 Sr\n0.500112 0.246039 0.659657 Sb\n0.499888 0.745927 0.840343 Sb\n0.499888 0.753961 0.340343 Sb\n0.500112 0.254073 0.159657 Sb\n0.000000 0.565904 0.750000 N\n0.000000 0.434096 0.250000 N\n0.500708 0.076640 0.641657 N\n0.499292 0.575932 0.858343 N\n0.499292 0.923360 0.358343 N\n0.500708 0.424068 0.141657 N\n0.499760 0.152624 0.030182 N\n0.500240 0.652864 0.469818 N\n0.500240 0.847376 0.969818 N\n0.499760 0.347136 0.530182 N\n0.000000 0.065689 0.750000 N\n0.000000 0.934311 0.250000 N\n",
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"elements": [
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],
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"density": 5.181461187234905,
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"volume": 434.59255995165415,
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"formula_full": "Sr8 Sb4 N12",
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"energy": -143.64385801999998,
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"spacegroup": 64
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{
"id": "mp-754425",
"created_at": "2022-09-04T14:40:33.638543Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n-0.003177 3.082219 -5.031511\n-5.214108 -1.564195 2.498889\n-1.693062 2.569187 5.027779\nLi Mn Cr O\n2 1 3 8\ndirect\n0.999983 0.500009 0.500000 Li\n0.999985 0.500010 0.999977 Li\n0.999973 0.999992 0.999962 Mn\n0.500109 0.000092 0.499980 Cr\n0.000025 0.999862 0.500019 Cr\n0.499941 0.000023 0.000051 Cr\n0.778046 0.796142 0.741786 O\n0.248510 0.789570 0.729468 O\n0.778038 0.796139 0.240118 O\n0.247861 0.789553 0.229156 O\n0.752116 0.210413 0.770859 O\n0.221968 0.203879 0.759904 O\n0.751470 0.210434 0.270522 O\n0.221977 0.203883 0.258200 O\n",
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"elements": [
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"chemical_system": "Cr-Li-Mn-O",
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"density_atomic": 0.09425462801741602,
"volume": 148.53382050813602,
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"formula_full": "Li2 Mn1 Cr3 O8",
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"energy": -112.19701015,
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{
"id": "mp-1027535",
"created_at": "2022-09-04T14:40:33.641363Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653137 -2.863316 0.000000\n1.653137 2.863316 0.000000\n0.000000 0.000000 39.148494\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.420171 Te\n0.333333 0.666667 0.517895 Te\n0.000000 0.000000 0.093910 Mo\n0.000000 0.000000 0.469049 Mo\n0.333333 0.666667 0.281248 W\n0.333333 0.666667 0.658735 W\n0.000000 0.000000 0.701887 Se\n0.000000 0.000000 0.615549 Se\n0.000000 0.000000 0.320438 S\n0.333333 0.666667 0.054857 S\n0.333333 0.666667 0.132967 S\n0.000000 0.000000 0.242041 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.93275524067938,
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"volume": 370.6151614631533,
"volume_molar": 18.599138917676974,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.14667953,
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{
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"created_at": "2022-09-04T14:40:33.711517Z",
"structure_string": "Ti2 P4 O16\n1.0\n5.116238 0.000000 -1.017170\n0.000000 6.365948 0.000000\n0.463978 0.000000 12.794628\nTi P O\n2 4 16\ndirect\n0.727981 0.250000 0.378600 Ti\n0.272019 0.750000 0.621400 Ti\n0.144156 0.250000 0.200307 P\n0.855844 0.750000 0.799693 P\n0.300522 0.250000 0.552813 P\n0.699478 0.750000 0.447187 P\n0.897841 0.250000 0.251572 O\n0.102159 0.750000 0.748428 O\n0.059607 0.250000 0.464994 O\n0.940393 0.750000 0.535006 O\n0.388187 0.250000 0.283898 O\n0.611813 0.750000 0.716102 O\n0.550421 0.250000 0.503597 O\n0.449579 0.750000 0.496403 O\n0.290201 0.054206 0.623207 O\n0.709799 0.945794 0.376793 O\n0.709799 0.554206 0.376793 O\n0.290201 0.445794 0.623207 O\n0.141362 0.063960 0.122189 O\n0.858638 0.936040 0.877811 O\n0.858638 0.563960 0.877811 O\n0.141362 0.436040 0.122189 O\n",
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"volume": 419.7216345190584,
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"formula_full": "Ti2 P4 O16",
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"spacegroup": 11
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{
"id": "mp-1017199",
"created_at": "2022-09-04T14:40:33.730225Z",
"structure_string": "Rb1 Mg6 Nb1\n1.0\n3.356652 -5.658787 0.000000\n3.356652 5.658787 0.000000\n0.000000 0.000000 5.158586\nRb Mg Nb\n1 6 1\ndirect\n0.913126 0.086874 0.000000 Rb\n0.881407 0.571655 0.000000 Mg\n0.428345 0.118593 0.000000 Mg\n0.425511 0.574489 0.000000 Mg\n0.567219 0.896826 0.500000 Mg\n0.103174 0.432781 0.500000 Mg\n0.098541 0.901459 0.500000 Mg\n0.582677 0.417323 0.500000 Nb\n",
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"formula_full": "Rb1 Mg6 Nb1",
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{
"id": "mp-1522488",
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"structure_string": "Ba1 Ce1 Eu1 Nb1 O6\n1.0\n0.000000 -4.303507 -4.303507\n4.303507 0.000000 -4.303507\n4.303507 -4.303507 0.000000\nBa Ce Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.736775 0.263225 0.263225 O\n0.263225 0.736775 0.736775 O\n0.736775 0.263225 0.736775 O\n0.263225 0.736775 0.263225 O\n0.736775 0.736775 0.263225 O\n0.263225 0.263225 0.736775 O\n",
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},
{
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"structure_string": "Hf1 Mg14 Al1\n1.0\n6.355963 0.000000 0.000000\n-3.177982 5.504425 -0.000000\n0.000000 0.000000 10.163879\nHf Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164893 0.832446 0.125000 Mg\n0.171710 0.835855 0.625000 Mg\n0.667554 0.335107 0.125000 Mg\n0.664145 0.328290 0.625000 Mg\n0.667554 0.832446 0.125000 Mg\n0.664145 0.835855 0.625000 Mg\n0.328913 0.171087 0.374398 Mg\n0.328913 0.171087 0.875602 Mg\n0.328913 0.657828 0.374398 Mg\n0.328913 0.657828 0.875602 Mg\n0.842172 0.171087 0.374398 Mg\n0.842172 0.171087 0.875602 Mg\n0.833333 0.666667 0.380277 Mg\n0.833333 0.666667 0.869723 Mg\n0.166667 0.333333 0.125000 Al\n",
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{
"id": "mp-759550",
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"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.658939 0.034969 0.011061\n-3.333605 8.476096 -0.425838\n-2.942365 -4.182372 9.345124\nLi Sb P O\n6 6 8 32\ndirect\n0.439052 0.022094 0.764360 Li\n0.433145 0.478153 0.851396 Li\n0.349841 0.305706 0.292110 Li\n0.650159 0.694294 0.707890 Li\n0.566855 0.521847 0.148604 Li\n0.560948 0.977906 0.235640 Li\n0.033938 0.792531 0.553876 Sb\n0.119078 0.874614 0.152609 Sb\n0.070253 0.485246 0.250069 Sb\n0.929747 0.514754 0.749932 Sb\n0.880922 0.125386 0.847391 Sb\n0.966062 0.207469 0.446124 Sb\n0.281552 0.566342 0.585008 P\n0.176227 0.984411 0.922096 P\n0.269964 0.599812 0.058535 P\n0.252718 0.071640 0.492744 P\n0.747282 0.928360 0.507256 P\n0.730036 0.400188 0.941465 P\n0.823773 0.015589 0.077904 P\n0.718448 0.433658 0.414992 P\n0.043075 0.785934 0.880260 O\n0.104245 0.504930 0.917214 O\n0.117964 0.864303 0.412199 O\n0.117554 0.459536 0.603239 O\n0.283435 0.739724 0.597787 O\n0.078294 0.061320 0.849232 O\n0.245164 0.444557 0.423483 O\n0.320674 0.798231 0.136179 O\n0.162081 0.171997 0.544758 O\n0.230150 0.505239 0.158452 O\n0.430426 0.582959 0.699142 O\n0.316067 0.996120 0.883760 O\n0.400143 0.117935 0.621383 O\n0.717475 0.901549 0.639434 O\n0.227247 0.070867 0.094167 O\n0.596468 0.431818 0.972158 O\n0.403532 0.568182 0.027842 O\n0.772753 0.929133 0.905833 O\n0.282525 0.098451 0.360566 O\n0.599857 0.882065 0.378617 O\n0.683933 0.003880 0.116240 O\n0.569574 0.417041 0.300858 O\n0.769850 0.494761 0.841548 O\n0.837919 0.828003 0.455242 O\n0.679326 0.201769 0.863821 O\n0.754836 0.555443 0.576517 O\n0.921706 0.938680 0.150768 O\n0.716565 0.260276 0.402213 O\n0.882446 0.540464 0.396761 O\n0.882036 0.135697 0.587801 O\n0.895755 0.495070 0.082786 O\n0.956925 0.214066 0.119740 O\n",
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]
}