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{
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{
"id": "mp-1227680",
"created_at": "2022-09-04T14:42:24.207511Z",
"structure_string": "Cd4 Hg24 Sb16 I24\n1.0\n9.923011 9.707804 0.000000\n-9.923011 9.707804 0.000000\n0.000000 0.292787 13.813540\nCd Hg Sb I\n4 24 16 24\ndirect\n0.731891 0.760388 0.325786 Cd\n0.268109 0.239612 0.674214 Cd\n0.760388 0.731891 0.825786 Cd\n0.239612 0.268109 0.174214 Cd\n0.744427 0.028220 0.504291 Hg\n0.519237 0.254793 0.472726 Hg\n0.513874 0.002640 0.250256 Hg\n0.255573 0.971780 0.495709 Hg\n0.480763 0.745207 0.527274 Hg\n0.486126 0.997360 0.749744 Hg\n0.254793 0.519237 0.972726 Hg\n0.002640 0.513874 0.750256 Hg\n0.028220 0.744427 0.004291 Hg\n0.745207 0.480763 0.027274 Hg\n0.997360 0.486126 0.249744 Hg\n0.971780 0.255573 0.995709 Hg\n0.957287 0.042713 0.750000 Hg\n0.249094 0.481040 0.462726 Hg\n0.518960 0.750906 0.037274 Hg\n0.042713 0.957287 0.250000 Hg\n0.750906 0.518960 0.537274 Hg\n0.481040 0.249094 0.962726 Hg\n0.990856 0.256212 0.504326 Hg\n0.503841 0.496159 0.250000 Hg\n0.743788 0.009144 0.995674 Hg\n0.009144 0.743788 0.495674 Hg\n0.496159 0.503841 0.750000 Hg\n0.256212 0.990856 0.004326 Hg\n0.560956 0.062122 0.437019 Sb\n0.439044 0.937878 0.562981 Sb\n0.062122 0.560956 0.937019 Sb\n0.937878 0.439044 0.062981 Sb\n0.936099 0.066906 0.551766 Sb\n0.445282 0.437099 0.435309 Sb\n0.563417 0.947390 0.063269 Sb\n0.063901 0.933094 0.448234 Sb\n0.554718 0.562901 0.564691 Sb\n0.436583 0.052610 0.936731 Sb\n0.437099 0.445282 0.935309 Sb\n0.947390 0.563417 0.563269 Sb\n0.066906 0.936099 0.051766 Sb\n0.562901 0.554718 0.064691 Sb\n0.052610 0.436583 0.436731 Sb\n0.933094 0.063901 0.948234 Sb\n0.804215 0.940500 0.254082 I\n0.737238 0.305707 0.531665 I\n0.441353 0.243070 0.195216 I\n0.195785 0.059500 0.745918 I\n0.262762 0.694293 0.468335 I\n0.558647 0.756930 0.804784 I\n0.305707 0.737238 0.031665 I\n0.243070 0.441353 0.695216 I\n0.940500 0.804215 0.754082 I\n0.694293 0.262762 0.968335 I\n0.756930 0.558647 0.304784 I\n0.059500 0.195785 0.245918 I\n0.752637 0.800762 0.526833 I\n0.473236 0.241838 0.700972 I\n0.298986 0.977874 0.253824 I\n0.247363 0.199238 0.473167 I\n0.526764 0.758162 0.299028 I\n0.701014 0.022126 0.746176 I\n0.241838 0.473236 0.200972 I\n0.977874 0.298986 0.753824 I\n0.800762 0.752637 0.026833 I\n0.758162 0.526764 0.799028 I\n0.022126 0.701014 0.246176 I\n0.199238 0.247363 0.973167 I\n",
"nsites": 68,
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"elements": [
"Cd",
"Hg",
"Sb",
"I"
],
"chemical_system": "Cd-Hg-I-Sb",
"density": 6.400271798990665,
"density_atomic": 0.025551091386297548,
"volume": 2661.3344601188664,
"volume_molar": 23.56901577687415,
"formula_full": "Cd4 Hg24 Sb16 I24",
"formula_reduced": "CdHg6(Sb2I3)2",
"formula_anonymous": "AB4C6D6",
"energy": -141.71159567,
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"updated_at": "2021-11-28T01:35:45.646000Z",
"spacegroup": 15
},
{
"id": "mp-626305",
"created_at": "2022-09-04T14:42:24.221628Z",
"structure_string": "Fe16 H16 O32\n1.0\n11.216604 0.087750 -0.799436\n0.047689 5.738086 -0.004559\n-0.110764 -0.004611 11.816293\nFe H O\n16 16 32\ndirect\n0.341733 0.023898 0.093444 Fe\n0.150717 0.997683 0.650168 Fe\n0.849795 0.200165 0.569113 Fe\n0.674603 0.255313 0.127493 Fe\n0.667431 0.036742 0.859359 Fe\n0.867909 0.979608 0.303940 Fe\n0.172027 0.213211 0.388221 Fe\n0.375818 0.224387 0.813192 Fe\n0.346249 0.517686 0.103277 Fe\n0.153890 0.471561 0.654023 Fe\n0.857526 0.740031 0.575581 Fe\n0.721166 0.762892 0.122251 Fe\n0.663310 0.513880 0.860063 Fe\n0.889345 0.501351 0.309664 Fe\n0.174268 0.706544 0.391531 Fe\n0.345680 0.764612 0.813642 Fe\n0.020694 0.971240 0.459332 H\n0.371150 0.962260 0.607312 H\n0.754557 0.438938 0.693956 H\n0.929257 0.220410 0.128057 H\n0.714592 0.895509 0.685978 H\n0.624871 0.989434 0.303288 H\n0.488893 0.280109 0.017033 H\n0.232425 0.329077 0.221441 H\n0.368763 0.473427 0.622443 H\n0.229007 0.468369 0.916340 H\n0.522219 0.792894 0.939109 H\n0.005764 0.471633 0.510135 H\n0.653371 0.454692 0.319597 H\n0.197742 0.771538 0.188800 H\n0.518947 0.702772 0.202736 H\n0.116069 0.838259 0.840163 H\n0.265068 0.956874 0.359692 O\n0.048476 0.969385 0.380219 O\n0.339799 0.991587 0.680773 O\n0.345378 0.002055 0.933056 O\n0.763313 0.272607 0.829172 O\n0.545661 0.269744 0.841043 O\n0.875661 0.232958 0.189721 O\n0.839674 0.225340 0.404899 O\n0.732533 0.959422 0.611294 O\n0.980499 0.976465 0.601982 O\n0.674066 0.001642 0.239090 O\n0.682270 0.022389 0.016452 O\n0.236379 0.283730 0.140237 O\n0.474082 0.281611 0.098549 O\n0.146507 0.239621 0.756986 O\n0.173142 0.227953 0.542470 O\n0.271274 0.456386 0.360577 O\n0.055360 0.471962 0.368537 O\n0.334803 0.484240 0.696113 O\n0.315581 0.491790 0.926290 O\n0.752720 0.768435 0.834152 O\n0.534965 0.765647 0.858431 O\n0.882141 0.750914 0.190636 O\n0.836832 0.753183 0.411074 O\n0.752163 0.473463 0.611489 O\n0.981959 0.476255 0.590327 O\n0.669325 0.497991 0.242475 O\n0.682311 0.497934 0.026448 O\n0.228937 0.758398 0.113217 O\n0.456401 0.755349 0.144677 O\n0.157780 0.772053 0.777511 O\n0.176772 0.729165 0.558560 O\n",
"nsites": 64,
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"elements": [
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"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.106303165928749,
"density_atomic": 0.08421487261778401,
"volume": 759.960776648908,
"volume_molar": 7.150923076654133,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -429.50479832,
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"updated_at": "2021-11-28T01:35:47.407000Z",
"spacegroup": 1
},
{
"id": "mp-707454",
"created_at": "2022-09-04T14:42:24.231872Z",
"structure_string": "Li8 H96 N32\n1.0\n-7.527402 7.527402 7.527402\n7.527402 -7.527402 7.527402\n7.527402 7.527402 -7.527402\nLi H N\n8 96 32\ndirect\n0.500000 0.000000 0.756033 Li\n0.756033 0.500000 0.000000 Li\n0.000000 0.756033 0.500000 Li\n0.743967 0.743967 0.743967 Li\n0.256033 0.500000 0.000000 Li\n0.500000 0.000000 0.256033 Li\n0.000000 0.256033 0.500000 Li\n0.243967 0.243967 0.243967 Li\n0.460483 0.048888 0.563970 H\n0.515082 0.451112 0.911595 H\n0.039517 0.603487 0.588405 H\n0.984918 0.896513 0.936030 H\n0.063970 0.548888 0.960483 H\n0.411595 0.951112 0.015082 H\n0.088405 0.103487 0.539517 H\n0.436030 0.396513 0.484918 H\n0.563970 0.460483 0.048888 H\n0.911595 0.515082 0.451112 H\n0.588405 0.039517 0.603487 H\n0.936030 0.984918 0.896513 H\n0.960483 0.063970 0.548888 H\n0.015082 0.411595 0.951112 H\n0.539517 0.088405 0.103487 H\n0.484918 0.436030 0.396513 H\n0.048888 0.563970 0.460483 H\n0.451112 0.911595 0.515082 H\n0.603487 0.588405 0.039517 H\n0.896513 0.936030 0.984918 H\n0.548888 0.960483 0.063970 H\n0.951112 0.015082 0.411595 H\n0.103487 0.539517 0.088405 H\n0.396513 0.484918 0.436030 H\n0.424793 0.168743 0.777656 H\n0.608913 0.331257 0.756050 H\n0.075207 0.852863 0.743950 H\n0.891087 0.647137 0.722344 H\n0.277656 0.668743 0.924793 H\n0.256050 0.831257 0.108913 H\n0.243950 0.352863 0.575207 H\n0.222344 0.147137 0.391087 H\n0.777656 0.424793 0.168743 H\n0.756050 0.608913 0.331257 H\n0.743950 0.075207 0.852863 H\n0.722344 0.891087 0.647137 H\n0.924793 0.277656 0.668743 H\n0.108913 0.256050 0.831257 H\n0.575207 0.243950 0.352863 H\n0.391087 0.222344 0.147137 H\n0.168743 0.777656 0.424793 H\n0.331257 0.756050 0.608913 H\n0.852863 0.743950 0.075207 H\n0.647137 0.722344 0.891087 H\n0.668743 0.924793 0.277656 H\n0.831257 0.108913 0.256050 H\n0.352863 0.575207 0.243950 H\n0.147137 0.391087 0.222344 H\n0.535404 0.219165 0.918460 H\n0.699295 0.280835 0.816238 H\n0.964596 0.883057 0.683762 H\n0.800705 0.616943 0.581540 H\n0.418460 0.719165 0.035404 H\n0.316238 0.780835 0.199295 H\n0.183762 0.383057 0.464596 H\n0.081540 0.116943 0.300705 H\n0.918460 0.535404 0.219165 H\n0.816238 0.699295 0.280835 H\n0.683762 0.964596 0.883057 H\n0.581540 0.800705 0.616943 H\n0.035404 0.418460 0.719165 H\n0.199295 0.316238 0.780835 H\n0.464596 0.183762 0.383057 H\n0.300705 0.081540 0.116943 H\n0.219165 0.918460 0.535404 H\n0.280835 0.816238 0.699295 H\n0.883057 0.683762 0.964596 H\n0.616943 0.581540 0.800705 H\n0.719165 0.035404 0.418460 H\n0.780835 0.199295 0.316238 H\n0.383057 0.464596 0.183762 H\n0.116943 0.300705 0.081540 H\n0.393088 0.112606 0.865696 H\n0.753090 0.387394 0.780482 H\n0.106912 0.972608 0.719518 H\n0.746910 0.527392 0.634304 H\n0.365696 0.612606 0.893088 H\n0.280482 0.887394 0.253090 H\n0.219518 0.472608 0.606912 H\n0.134304 0.027392 0.246910 H\n0.865696 0.393088 0.112606 H\n0.780482 0.753090 0.387394 H\n0.719518 0.106912 0.972608 H\n0.634304 0.746910 0.527392 H\n0.893088 0.365696 0.612606 H\n0.253090 0.280482 0.887394 H\n0.606912 0.219518 0.472608 H\n0.246910 0.134304 0.027392 H\n0.112606 0.865696 0.393088 H\n0.387394 0.780482 0.753090 H\n0.972608 0.719518 0.106912 H\n0.527392 0.634304 0.746910 H\n0.612606 0.893088 0.365696 H\n0.887394 0.253090 0.280482 H\n0.472608 0.606912 0.219518 H\n0.027392 0.246910 0.134304 H\n0.500000 0.000000 0.592522 N\n0.592522 0.500000 0.000000 N\n0.000000 0.592522 0.500000 N\n0.907478 0.907478 0.907478 N\n0.092522 0.500000 0.000000 N\n0.500000 0.000000 0.092522 N\n0.000000 0.092522 0.500000 N\n0.407478 0.407478 0.407478 N\n0.458787 0.139278 0.838719 N\n0.699441 0.360722 0.819509 N\n0.041213 0.879932 0.680491 N\n0.800559 0.620068 0.661281 N\n0.338719 0.639278 0.958787 N\n0.319509 0.860722 0.199441 N\n0.180491 0.379932 0.541213 N\n0.161281 0.120068 0.300559 N\n0.838719 0.458787 0.139278 N\n0.819509 0.699441 0.360722 N\n0.680491 0.041213 0.879932 N\n0.661281 0.800559 0.620068 N\n0.958787 0.338719 0.639278 N\n0.199441 0.319509 0.860722 N\n0.541213 0.180491 0.379932 N\n0.300559 0.161281 0.120068 N\n0.139278 0.838719 0.458787 N\n0.360722 0.819509 0.699441 N\n0.879932 0.680491 0.041213 N\n0.620068 0.661281 0.800559 N\n0.639278 0.958787 0.338719 N\n0.860722 0.199441 0.319509 N\n0.379932 0.541213 0.180491 N\n0.120068 0.300559 0.161281 N\n",
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"formula_full": "Li8 H96 N32",
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"energy": -665.33013325,
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{
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"structure_string": "Hf2 Be26\n1.0\n0.000000 4.978242 4.978242\n4.978242 0.000000 4.978242\n4.978242 4.978242 0.000000\nHf Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.561703 0.438297 0.793510 Be\n0.793510 0.206490 0.561703 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.206490 0.793510 0.438297 Be\n0.938297 0.293510 0.706490 Be\n0.706490 0.061703 0.938297 Be\n0.938297 0.061703 0.293510 Be\n0.061703 0.938297 0.706490 Be\n0.061703 0.293510 0.938297 Be\n0.706490 0.938297 0.293510 Be\n0.438297 0.793510 0.561703 Be\n0.561703 0.793510 0.206490 Be\n0.793510 0.561703 0.438297 Be\n0.561703 0.206490 0.438297 Be\n0.793510 0.438297 0.206490 Be\n0.438297 0.206490 0.793510 Be\n0.206490 0.561703 0.793510 Be\n0.206490 0.438297 0.561703 Be\n0.706490 0.293510 0.061703 Be\n0.293510 0.938297 0.061703 Be\n0.293510 0.061703 0.706490 Be\n0.938297 0.706490 0.061703 Be\n0.061703 0.706490 0.293510 Be\n0.293510 0.706490 0.938297 Be\n0.438297 0.561703 0.206490 Be\n",
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},
{
"id": "mp-1342713",
"created_at": "2022-09-04T14:42:24.238166Z",
"structure_string": "Mg3 Bi2 As2 O12\n1.0\n5.482211 0.000000 0.000000\n0.000000 7.392152 0.000000\n0.000000 3.204888 6.818954\nMg Bi As O\n3 2 2 12\ndirect\n0.500000 0.277911 0.900151 Mg\n0.000000 0.722192 0.096448 Mg\n0.500000 0.892223 0.290283 Mg\n0.000000 0.592923 0.587999 Bi\n0.500000 0.403391 0.409067 Bi\n0.000000 0.198194 0.193780 As\n0.500000 0.799411 0.803767 As\n0.254636 0.878664 0.892776 O\n0.000000 0.089792 0.445743 O\n0.249052 0.669327 0.327236 O\n0.000000 0.451945 0.091844 O\n0.740035 0.115807 0.120224 O\n0.266651 0.345003 0.668766 O\n0.750948 0.669327 0.327236 O\n0.500000 0.544341 0.899658 O\n0.733349 0.345003 0.668766 O\n0.745364 0.878664 0.892776 O\n0.259965 0.115807 0.120224 O\n0.500000 0.906324 0.551720 O\n",
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{
"id": "mp-1402587",
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"structure_string": "Se2 Cl2 O5\n1.0\n-1.851912 1.851912 10.676151\n1.851912 -1.851912 10.676151\n1.851912 1.851912 -10.676151\nSe Cl O\n2 2 5\ndirect\n0.085180 0.085180 0.000000 Se\n0.914820 0.914820 0.000000 Se\n0.194765 0.194765 0.000000 Cl\n0.805235 0.805235 0.000000 Cl\n0.900548 0.400548 0.500000 O\n0.400548 0.900548 0.500000 O\n0.099452 0.599452 0.500000 O\n0.599452 0.099452 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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