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{
"id": "mp-1079544",
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"structure_string": "K4 Tl4\n1.0\n2.709054 -4.692219 0.000000\n2.709054 4.692219 0.000000\n0.000000 0.000000 13.334028\nK Tl\n4 4\ndirect\n0.333333 0.666667 0.406287 K\n0.666667 0.333333 0.593713 K\n0.666667 0.333333 0.906287 K\n0.333333 0.666667 0.093713 K\n0.000000 0.000000 0.250000 Tl\n0.000000 0.000000 0.750000 Tl\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
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{
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"structure_string": "Rb4 U2 Br12\n1.0\n7.932051 0.000000 0.000000\n0.000000 7.932051 0.000000\n0.000000 0.000000 11.246905\nRb U Br\n4 2 12\ndirect\n0.500000 0.000000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.785677 0.278469 0.000000 Br\n0.214323 0.721531 0.000000 Br\n0.500000 0.500000 0.253409 Br\n0.285677 0.221531 0.500000 Br\n0.278469 0.214323 0.000000 Br\n0.778469 0.285677 0.500000 Br\n0.000000 0.000000 0.246591 Br\n0.714323 0.778469 0.500000 Br\n0.221531 0.714323 0.500000 Br\n0.500000 0.500000 0.746591 Br\n0.721531 0.785677 0.000000 Br\n0.000000 0.000000 0.753409 Br\n",
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{
"id": "mp-9751",
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"structure_string": "Al4 Ge4 O14\n1.0\n3.912178 3.639569 0.000000\n-3.912178 3.639569 0.000000\n0.000000 3.460183 9.182893\nAl Ge O\n4 4 14\ndirect\n0.408457 0.253899 0.977874 Al\n0.746101 0.591543 0.522126 Al\n0.591543 0.746101 0.022126 Al\n0.253899 0.408457 0.477874 Al\n0.486929 0.989890 0.705682 Ge\n0.010110 0.513071 0.794318 Ge\n0.513071 0.010110 0.294318 Ge\n0.989890 0.486929 0.205682 Ge\n0.559244 0.014452 0.871972 O\n0.985548 0.440756 0.628028 O\n0.440756 0.985548 0.128028 O\n0.014452 0.559244 0.371972 O\n0.484084 0.314140 0.601127 O\n0.685860 0.515916 0.898873 O\n0.515916 0.685860 0.398873 O\n0.314140 0.484084 0.101127 O\n0.836946 0.163054 0.250000 O\n0.163054 0.836946 0.750000 O\n0.850270 0.715514 0.103515 O\n0.284486 0.149730 0.396485 O\n0.149730 0.284486 0.896485 O\n0.715514 0.850270 0.603515 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Al-Ge-O",
"density": 3.9527090647187877,
"density_atomic": 0.08412878125245858,
"volume": 261.5038477020261,
"volume_molar": 7.158240818832744,
"formula_full": "Al4 Ge4 O14",
"formula_reduced": "Al2Ge2O7",
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"energy": -162.19795001,
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"spacegroup": 15
},
{
"id": "mp-5627",
"created_at": "2022-09-04T14:42:52.091063Z",
"structure_string": "Pr1 Fe2 Si2\n1.0\n-2.014641 2.014641 4.912803\n2.014641 -2.014641 4.912803\n2.014641 2.014641 -4.912803\nPr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.641774 0.641774 0.000000 Si\n0.358226 0.358226 0.000000 Si\n",
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"updated_at": "2021-11-28T01:35:57.112000Z",
"spacegroup": 139
},
{
"id": "mp-559503",
"created_at": "2022-09-04T14:42:59.783522Z",
"structure_string": "K16 V16 Cd16 O64\n1.0\n5.820047 0.000000 0.000000\n0.000000 15.156483 0.000000\n0.000000 15.050209 20.244474\nK V Cd O\n16 16 16 64\ndirect\n0.215591 0.112597 0.136299 K\n0.217239 0.580310 0.794187 K\n0.780955 0.369113 0.383686 K\n0.280955 0.630887 0.116314 K\n0.717239 0.419690 0.705813 K\n0.282761 0.580310 0.294187 K\n0.784409 0.887403 0.863701 K\n0.214771 0.147494 0.956324 K\n0.714771 0.852506 0.543676 K\n0.719045 0.369113 0.883686 K\n0.219045 0.630887 0.616314 K\n0.285229 0.147494 0.456324 K\n0.715591 0.887403 0.363701 K\n0.782761 0.419690 0.205813 K\n0.785229 0.852506 0.043676 K\n0.284409 0.112597 0.636299 K\n0.774387 0.577309 0.537345 V\n0.224047 0.908487 0.457882 V\n0.724047 0.091513 0.042118 V\n0.775953 0.091513 0.542118 V\n0.271452 0.327821 0.284401 V\n0.257590 0.843203 0.792307 V\n0.228548 0.327821 0.784401 V\n0.225613 0.422691 0.462655 V\n0.742410 0.156797 0.207693 V\n0.771452 0.672179 0.215599 V\n0.728548 0.672179 0.715599 V\n0.242410 0.843203 0.292307 V\n0.725613 0.577309 0.037345 V\n0.274387 0.422691 0.962655 V\n0.275953 0.908487 0.957882 V\n0.757590 0.156797 0.707693 V\n0.252738 0.368098 0.122648 Cd\n0.766979 0.908461 0.697046 Cd\n0.752738 0.631902 0.377352 Cd\n0.266979 0.091539 0.802954 Cd\n0.785155 0.345842 0.046193 Cd\n0.248556 0.872165 0.128942 Cd\n0.733021 0.908461 0.197046 Cd\n0.285155 0.654158 0.453807 Cd\n0.748556 0.127835 0.371058 Cd\n0.233021 0.091539 0.302954 Cd\n0.714845 0.345842 0.546193 Cd\n0.214845 0.654158 0.953807 Cd\n0.751444 0.127835 0.871058 Cd\n0.247262 0.368098 0.622648 Cd\n0.747262 0.631902 0.877352 Cd\n0.251444 0.872165 0.628942 Cd\n0.121684 0.875378 0.218823 O\n0.243105 0.957460 0.291767 O\n0.687692 0.607430 0.800568 O\n0.965989 0.285043 0.827547 O\n0.312835 0.875126 0.036614 O\n0.972817 0.798645 0.800021 O\n0.373935 0.416290 0.791911 O\n0.479503 0.025756 0.091892 O\n0.873935 0.583710 0.708089 O\n0.047567 0.001146 0.918652 O\n0.268944 0.358710 0.427178 O\n0.821615 0.663170 0.953926 O\n0.452433 0.001146 0.418652 O\n0.924696 0.259618 0.640714 O\n0.027183 0.201355 0.199979 O\n0.756895 0.042540 0.708233 O\n0.110648 0.543948 0.919288 O\n0.187165 0.875126 0.536614 O\n0.952433 0.998854 0.081348 O\n0.812308 0.607430 0.300568 O\n0.231056 0.358710 0.927178 O\n0.126065 0.416290 0.291911 O\n0.743105 0.042540 0.208233 O\n0.409127 0.210482 0.818681 O\n0.590873 0.789518 0.181319 O\n0.034011 0.714957 0.172453 O\n0.626065 0.583710 0.208089 O\n0.534011 0.285043 0.327547 O\n0.178385 0.336830 0.046074 O\n0.928672 0.457956 0.456023 O\n0.731056 0.641290 0.572822 O\n0.909127 0.789518 0.681319 O\n0.678385 0.663170 0.453926 O\n0.687165 0.124874 0.963386 O\n0.610648 0.456052 0.580712 O\n0.717636 0.210597 0.534002 O\n0.520497 0.974244 0.908108 O\n0.782364 0.210597 0.034002 O\n0.547567 0.998854 0.581348 O\n0.621684 0.124622 0.281177 O\n0.878316 0.124622 0.781177 O\n0.321615 0.336830 0.546074 O\n0.889352 0.456052 0.080712 O\n0.090873 0.210482 0.318681 O\n0.768944 0.641290 0.072822 O\n0.256895 0.957460 0.791767 O\n0.075304 0.740382 0.359286 O\n0.527183 0.798645 0.300021 O\n0.465989 0.714957 0.672453 O\n0.187692 0.392570 0.699432 O\n0.282364 0.789403 0.465998 O\n0.472817 0.201355 0.699979 O\n0.378316 0.875378 0.718823 O\n0.979503 0.974244 0.408108 O\n0.428672 0.542044 0.043977 O\n0.020497 0.025756 0.591892 O\n0.424696 0.740382 0.859286 O\n0.812835 0.124874 0.463386 O\n0.312308 0.392570 0.199432 O\n0.389352 0.543948 0.419288 O\n0.217636 0.789403 0.965998 O\n0.071328 0.542044 0.543977 O\n0.575304 0.259618 0.140714 O\n0.571328 0.457956 0.956023 O\n",
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],
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"density_atomic": 0.06271719072653846,
"volume": 1785.7942727113855,
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"formula_full": "K16 V16 Cd16 O64",
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{
"id": "mp-643659",
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"structure_string": "Ho10 Ge20 Ir8\n1.0\n13.031103 0.000000 0.000000\n0.000000 13.031103 0.000000\n0.000000 0.000000 4.314478\nHo Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.673152 0.173152 0.500000 Ho\n0.326848 0.826848 0.500000 Ho\n0.173152 0.326848 0.500000 Ho\n0.826848 0.673152 0.500000 Ho\n0.884745 0.384745 0.500000 Ho\n0.115255 0.615255 0.500000 Ho\n0.384745 0.115255 0.500000 Ho\n0.615255 0.884745 0.500000 Ho\n0.566914 0.066914 0.000000 Ge\n0.433086 0.933086 0.000000 Ge\n0.066914 0.433086 0.000000 Ge\n0.933086 0.566914 0.000000 Ge\n0.663986 0.699458 0.000000 Ge\n0.336014 0.300542 0.000000 Ge\n0.163986 0.800542 0.000000 Ge\n0.836014 0.199458 0.000000 Ge\n0.300542 0.663986 0.000000 Ge\n0.699458 0.336014 0.000000 Ge\n0.199458 0.163986 0.000000 Ge\n0.800542 0.836014 0.000000 Ge\n0.843834 0.007870 0.500000 Ge\n0.156166 0.992130 0.500000 Ge\n0.343834 0.492130 0.500000 Ge\n0.656166 0.507870 0.500000 Ge\n0.992130 0.843834 0.500000 Ge\n0.007870 0.156166 0.500000 Ge\n0.507870 0.343834 0.500000 Ge\n0.492130 0.656166 0.500000 Ge\n0.752996 0.019005 0.000000 Ir\n0.247004 0.980995 0.000000 Ir\n0.252996 0.480995 0.000000 Ir\n0.747004 0.519005 0.000000 Ir\n0.980995 0.752996 0.000000 Ir\n0.019005 0.247004 0.000000 Ir\n0.519005 0.252996 0.000000 Ir\n0.480995 0.747004 0.000000 Ir\n",
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"formula_full": "Ho10 Ge20 Ir8",
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"spacegroup": 127
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{
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"created_at": "2022-09-04T14:43:00.784877Z",
"structure_string": "Ce1 Mo6 Se8\n1.0\n4.852751 -4.761982 0.000000\n4.852751 4.761982 0.000000\n0.179840 0.000000 6.796567\nCe Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.764439 0.576951 0.439754 Mo\n0.576951 0.439754 0.764439 Mo\n0.439754 0.764439 0.576951 Mo\n0.560246 0.235561 0.423049 Mo\n0.423049 0.560246 0.235561 Mo\n0.235561 0.423049 0.560246 Mo\n0.755641 0.374013 0.121205 Se\n0.374013 0.121205 0.755641 Se\n0.239546 0.239546 0.239546 Se\n0.121205 0.755641 0.374013 Se\n0.878795 0.244359 0.625987 Se\n0.760454 0.760454 0.760454 Se\n0.625987 0.878795 0.244359 Se\n0.244359 0.625987 0.878795 Se\n",
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"density": 7.122982682401754,
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"volume": 314.11983118689807,
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"formula_full": "Ce1 Mo6 Se8",
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{
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"structure_string": "La8 In4 Ni8\n1.0\n3.840438 0.000000 0.000000\n0.000000 7.655860 0.000000\n0.000000 0.000000 15.615747\nLa In Ni\n8 4 8\ndirect\n0.000000 0.606500 0.216182 La\n0.000000 0.393500 0.783818 La\n0.000000 0.106500 0.283818 La\n0.000000 0.893500 0.716182 La\n0.000000 0.747198 0.964096 La\n0.000000 0.252802 0.035904 La\n0.000000 0.247198 0.535904 La\n0.000000 0.752802 0.464096 La\n0.500000 0.423461 0.370927 In\n0.500000 0.576539 0.629073 In\n0.500000 0.923461 0.129073 In\n0.500000 0.076539 0.870927 In\n0.500000 0.555549 0.074375 Ni\n0.500000 0.444451 0.925625 Ni\n0.500000 0.055549 0.425625 Ni\n0.500000 0.944451 0.574375 Ni\n0.500000 0.306530 0.181529 Ni\n0.500000 0.693470 0.818471 Ni\n0.500000 0.806530 0.318471 Ni\n0.500000 0.193470 0.681529 Ni\n",
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{
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