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{
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{
"id": "mp-1233788",
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"structure_string": "Mg1 Si6 O12\n1.0\n4.538382 0.101505 2.808209\n2.538731 7.064616 2.172652\n1.250615 -0.973092 9.472244\nMg Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.478128 0.281723 0.302507 Si\n0.285603 0.041132 0.164417 Si\n0.521872 0.718277 0.697493 Si\n0.714397 0.958868 0.835583 Si\n0.908052 0.282782 0.717976 Si\n0.091948 0.717218 0.282024 Si\n0.623750 0.501918 0.750121 O\n0.756035 0.140190 0.711549 O\n0.376250 0.498082 0.249879 O\n0.243965 0.859810 0.288451 O\n0.272869 0.263987 0.514669 O\n0.966295 0.219702 0.866902 O\n0.092434 0.820972 0.802204 O\n0.576220 0.848602 0.784802 O\n0.907566 0.179028 0.197796 O\n0.423780 0.151398 0.215198 O\n0.033705 0.780298 0.133098 O\n0.727131 0.736013 0.485331 O\n",
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{
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"structure_string": "Lu2 Mg2 V2 S8\n1.0\n6.560124 0.000997 3.786343\n2.195359 6.101924 3.772956\n0.042367 0.013563 7.499290\nLu Mg V S\n2 2 2 8\ndirect\n0.499996 0.500016 0.499982 Lu\n0.999999 0.499992 0.500018 Lu\n0.876550 0.873702 0.873348 Mg\n0.123447 0.126301 0.126655 Mg\n0.500002 0.499995 0.999996 V\n0.499994 0.999998 0.500012 V\n0.717811 0.751143 0.751333 S\n0.267724 0.236931 0.727905 S\n0.267488 0.727818 0.236939 S\n0.720259 0.248714 0.248751 S\n0.732503 0.272172 0.763055 S\n0.279757 0.751281 0.751239 S\n0.282180 0.248845 0.248678 S\n0.732295 0.763088 0.272088 S\n",
"nsites": 14,
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"elements": [
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"formula_full": "Lu2 Mg2 V2 S8",
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"spacegroup": 74
},
{
"id": "mp-1179606",
"created_at": "2022-09-04T14:47:24.723408Z",
"structure_string": "Sb4 H12 C4 S8 N4\n1.0\n7.241889 -0.194442 -1.082895\n-2.549502 7.684181 -0.609801\n-0.250766 0.451805 11.274780\nSb H C S N\n4 12 4 8 4\ndirect\n0.556375 0.702915 0.364036 Sb\n0.443625 0.297085 0.635964 Sb\n0.136208 0.728429 0.130829 Sb\n0.863792 0.271571 0.869171 Sb\n0.202108 0.799515 0.556896 H\n0.797892 0.200485 0.443104 H\n0.764127 0.706479 0.660629 H\n0.235873 0.293521 0.339371 H\n0.104520 0.744044 0.691868 H\n0.895480 0.255956 0.308132 H\n0.883931 0.671500 0.873761 H\n0.116069 0.328500 0.126239 H\n0.578052 0.772806 0.811463 H\n0.421948 0.227194 0.188537 H\n0.538083 0.766061 0.965644 H\n0.461917 0.233939 0.034356 H\n0.234318 0.001112 0.683116 C\n0.765682 0.998888 0.316884 C\n0.681879 0.004527 0.921866 C\n0.318120 0.995473 0.078134 C\n0.431475 0.326302 0.366951 S\n0.568525 0.673698 0.633049 S\n0.253814 0.757379 0.374558 S\n0.746186 0.242621 0.625442 S\n0.437181 0.658550 0.130386 S\n0.562819 0.341450 0.869614 S\n0.936799 0.344451 0.118682 S\n0.063201 0.655549 0.881318 S\n0.174213 0.841855 0.639633 N\n0.825787 0.158145 0.360367 N\n0.598120 0.841256 0.898012 N\n0.401880 0.158744 0.101988 N\n",
"nsites": 32,
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"elements": [
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"H",
"C",
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"N"
],
"chemical_system": "C-H-N-S-Sb",
"density": 2.29166644024192,
"density_atomic": 0.051368015806635116,
"volume": 622.9557341762579,
"volume_molar": 11.723522245183025,
"formula_full": "Sb4 H12 C4 S8 N4",
"formula_reduced": "SbH3CS2N",
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"energy": -158.20673207,
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"spacegroup": 2
},
{
"id": "mp-26962",
"created_at": "2022-09-04T14:47:25.336972Z",
"structure_string": "V4 P6 O24\n1.0\n7.348114 -4.295915 0.000000\n7.348114 4.295915 0.000000\n4.836602 0.000000 7.004067\nV P O\n4 6 24\ndirect\n0.363625 0.363625 0.363625 V\n0.136375 0.136375 0.136375 V\n0.863625 0.863625 0.863625 V\n0.636375 0.636375 0.636375 V\n0.035718 0.464282 0.750000 P\n0.964282 0.535718 0.250000 P\n0.250000 0.964282 0.535718 P\n0.535718 0.250000 0.964282 P\n0.464282 0.750000 0.035718 P\n0.750000 0.035718 0.464282 P\n0.697871 0.869267 0.500423 O\n0.940474 0.725780 0.083339 O\n0.440474 0.583339 0.225780 O\n0.559526 0.416661 0.774220 O\n0.225780 0.440474 0.583339 O\n0.274220 0.916661 0.059526 O\n0.774220 0.559526 0.416661 O\n0.197871 0.000423 0.369267 O\n0.802129 0.999577 0.630733 O\n0.000423 0.369267 0.197871 O\n0.369267 0.197871 0.000423 O\n0.302129 0.130733 0.499577 O\n0.869267 0.500423 0.697871 O\n0.725780 0.083339 0.940474 O\n0.130733 0.499577 0.302129 O\n0.500423 0.697871 0.869267 O\n0.416661 0.774220 0.559526 O\n0.583339 0.225780 0.440474 O\n0.999577 0.630733 0.802129 O\n0.059526 0.274220 0.916661 O\n0.499577 0.302129 0.130733 O\n0.083339 0.940474 0.725780 O\n0.916661 0.059526 0.274220 O\n0.630733 0.802129 0.999577 O\n",
"nsites": 34,
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],
"chemical_system": "O-P-V",
"density": 2.90502874524424,
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"volume": 442.19298910657716,
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"formula_full": "V4 P6 O24",
"formula_reduced": "V2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -274.19142927,
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},
{
"id": "mp-1209820",
"created_at": "2022-09-04T14:47:24.282771Z",
"structure_string": "P4 W4 O8\n1.0\n-3.086066 3.086066 5.540260\n3.086066 -3.086066 5.540260\n3.086066 3.086066 -5.540260\nP W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 P\n0.375000 0.625000 0.750000 P\n0.375000 0.625000 0.250000 P\n0.375000 0.125000 0.750000 P\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.212192 0.409268 0.197076 O\n0.212192 0.015117 0.802924 O\n0.159268 0.462192 0.697076 O\n0.537808 0.840732 0.302924 O\n0.765117 0.462192 0.302924 O\n0.537808 0.234883 0.697076 O\n0.590732 0.787808 0.802924 O\n0.984883 0.787808 0.197076 O\n",
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"elements": [
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],
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"density": 7.767402162932129,
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"volume": 211.0573871323396,
"volume_molar": 7.943858085929762,
"formula_full": "P4 W4 O8",
"formula_reduced": "PWO2",
"formula_anonymous": "ABC2",
"energy": -117.7962971,
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},
{
"id": "mp-1222050",
"created_at": "2022-09-04T14:47:25.357745Z",
"structure_string": "Na30 Sn12 Au39\n1.0\n-7.633685 7.671279 7.698515\n7.633685 -7.671279 7.698515\n7.633685 7.671279 -7.698515\nNa Sn Au\n30 12 39\ndirect\n0.999920 0.620603 0.999501 Na\n0.378899 0.379397 0.379317 Na\n0.000080 0.999582 0.620683 Na\n0.621101 0.000418 0.000499 Na\n0.000080 0.379397 0.000499 Na\n0.621101 0.620603 0.620683 Na\n0.999920 0.000418 0.379317 Na\n0.378899 0.999582 0.999501 Na\n0.880337 0.576723 0.696386 Na\n0.119663 0.423277 0.303614 Na\n0.119663 0.816049 0.696386 Na\n0.880337 0.183951 0.303614 Na\n0.175092 0.298125 0.876967 Na\n0.824908 0.701875 0.123033 Na\n0.421157 0.298125 0.123033 Na\n0.578843 0.701875 0.876967 Na\n0.298034 0.123335 0.421368 Na\n0.701966 0.876665 0.578632 Na\n0.298034 0.876665 0.174699 Na\n0.701966 0.123335 0.825301 Na\n0.707058 0.500000 0.207058 Na\n0.292942 0.500000 0.792942 Na\n0.500000 0.799209 0.299209 Na\n0.500000 0.200791 0.700791 Na\n0.186912 0.686912 0.500000 Na\n0.813088 0.313088 0.500000 Na\n0.500000 0.602086 0.102086 Na\n0.500000 0.397914 0.897914 Na\n0.396101 0.896101 0.500000 Na\n0.603899 0.103899 0.500000 Na\n0.690401 0.503561 0.813160 Sn\n0.309599 0.496439 0.186840 Sn\n0.309599 0.122759 0.813160 Sn\n0.690401 0.877241 0.186840 Sn\n0.875703 0.186427 0.689276 Sn\n0.124297 0.813573 0.310724 Sn\n0.497152 0.186427 0.310724 Sn\n0.502848 0.813573 0.689276 Sn\n0.184632 0.316217 0.500849 Sn\n0.815368 0.683783 0.499151 Sn\n0.184632 0.683783 0.868414 Sn\n0.815368 0.316217 0.131586 Sn\n0.751061 0.410043 0.969393 Au\n0.559350 0.589957 0.341019 Au\n0.248939 0.218331 0.658981 Au\n0.440650 0.781669 0.030607 Au\n0.782775 0.031954 0.441389 Au\n0.217225 0.658614 0.249179 Au\n0.590565 0.341386 0.558611 Au\n0.409435 0.968046 0.750821 Au\n0.342639 0.560190 0.592067 Au\n0.968122 0.750571 0.407933 Au\n0.031878 0.439810 0.782449 Au\n0.657361 0.249429 0.217551 Au\n0.248939 0.589957 0.030607 Au\n0.440650 0.410043 0.658981 Au\n0.751061 0.781669 0.341019 Au\n0.559350 0.218331 0.969393 Au\n0.217225 0.968046 0.558611 Au\n0.782775 0.341386 0.750821 Au\n0.409435 0.658614 0.441389 Au\n0.590565 0.031954 0.249179 Au\n0.657361 0.439810 0.407933 Au\n0.031878 0.249429 0.592067 Au\n0.968122 0.560190 0.217551 Au\n0.342639 0.750571 0.782449 Au\n0.000000 0.000000 0.000000 Au\n0.840949 0.742974 0.902025 Au\n0.159051 0.257026 0.097975 Au\n0.159051 0.061076 0.902025 Au\n0.840949 0.938924 0.097975 Au\n0.936685 0.096386 0.840299 Au\n0.063315 0.903614 0.159701 Au\n0.256087 0.096386 0.159701 Au\n0.743913 0.903614 0.840299 Au\n0.096831 0.162372 0.259203 Au\n0.903169 0.837628 0.740797 Au\n0.096831 0.837628 0.934459 Au\n0.903169 0.162372 0.065541 Au\n0.908899 0.500000 0.408899 Au\n0.091101 0.500000 0.591101 Au\n",
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"formula_full": "Na30 Sn12 Au39",
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{
"id": "mp-775979",
"created_at": "2022-09-04T14:47:24.450285Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.536883 2.571712 0.000000\n-4.536883 2.571712 0.000000\n0.000000 1.808349 9.702770\nLi Fe O F\n8 4 8 4\ndirect\n0.818713 0.625699 0.998033 Li\n0.500000 0.000000 0.000000 Li\n0.181287 0.374301 0.001967 Li\n0.734173 0.265827 0.250000 Li\n0.000000 0.500000 0.500000 Li\n0.374301 0.181287 0.501967 Li\n0.625699 0.818713 0.498033 Li\n0.265827 0.734173 0.750000 Li\n0.419580 0.580420 0.250000 Fe\n0.104699 0.895301 0.250000 Fe\n0.895301 0.104699 0.750000 Fe\n0.580420 0.419580 0.750000 Fe\n0.573516 0.713077 0.862056 O\n0.142328 0.634249 0.131709 O\n0.713077 0.573516 0.362056 O\n0.634249 0.142328 0.631709 O\n0.857672 0.365751 0.868291 O\n0.426484 0.286923 0.137944 O\n0.365751 0.857672 0.368291 O\n0.286923 0.426484 0.637944 O\n0.206546 0.044212 0.874956 F\n0.044212 0.206546 0.374956 F\n0.793454 0.955788 0.125044 F\n0.955788 0.793454 0.625044 F\n",
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{
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"structure_string": "Mg14 Cd1 Co1\n1.0\n6.284918 0.000000 0.000000\n-3.142459 5.442898 -0.000000\n0.000000 0.000000 9.909167\nMg Cd Co\n14 1 1\ndirect\n0.163109 0.831554 0.125000 Mg\n0.168241 0.834120 0.625000 Mg\n0.668446 0.336891 0.125000 Mg\n0.665880 0.331759 0.625000 Mg\n0.668446 0.831554 0.125000 Mg\n0.665880 0.834120 0.625000 Mg\n0.326480 0.173520 0.364545 Mg\n0.326480 0.173520 0.885455 Mg\n0.326480 0.652961 0.364545 Mg\n0.326480 0.652961 0.885455 Mg\n0.847039 0.173520 0.364545 Mg\n0.847039 0.173520 0.885455 Mg\n0.833333 0.666667 0.377124 Mg\n0.833333 0.666667 0.872876 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Co\n",
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{
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"structure_string": "Pr1 Tl1 O3\n1.0\n4.645081 0.000000 0.000000\n0.000000 4.645081 0.000000\n0.000000 0.000000 4.645081\nPr Tl O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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