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{
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{
"id": "mp-1233506",
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"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.999800 0.029703 -0.473088\n0.080691 7.045280 0.286012\n0.960126 0.552420 12.424535\nMg Hg N O\n1 8 4 16\ndirect\n0.738449 0.388237 0.324073 Mg\n0.471916 0.765626 0.242623 Hg\n0.463854 0.259314 0.171581 Hg\n0.516240 0.210940 0.749607 Hg\n0.497984 0.710780 0.758067 Hg\n0.884613 0.519893 0.585985 Hg\n0.151037 0.962082 0.943071 Hg\n0.250863 0.542723 0.475507 Hg\n0.747993 0.952021 0.018146 Hg\n0.987938 0.998001 0.648151 N\n0.048222 0.449016 0.858975 N\n0.989534 0.545837 0.146149 N\n0.004813 0.042554 0.368082 N\n0.068659 0.594384 0.790090 O\n0.953520 0.143633 0.701046 O\n0.018005 0.465398 0.243872 O\n0.015028 0.875282 0.341113 O\n0.432590 0.933865 0.100601 O\n0.542847 0.580644 0.379047 O\n0.468731 0.952360 0.844480 O\n0.554609 0.480579 0.663417 O\n0.793614 0.589449 0.116134 O\n0.172362 0.137001 0.386050 O\n0.822714 0.900920 0.621570 O\n0.222996 0.358172 0.892635 O\n0.153723 0.574738 0.087503 O\n0.806144 0.119487 0.376830 O\n0.859200 0.400116 0.891986 O\n0.183231 0.954357 0.622568 O\n",
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"spacegroup": 1
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{
"id": "mp-1183992",
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"structure_string": "Cs1 Np3\n1.0\n4.671867 0.000000 0.000000\n0.000000 4.671867 0.000000\n0.000000 0.000000 4.671867\nCs Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
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"elements": [
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"density": 13.742681393345897,
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"formula_full": "Cs1 Np3",
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"updated_at": "2021-11-28T01:35:04.193000Z",
"spacegroup": 221
},
{
"id": "mp-1212051",
"created_at": "2022-09-04T14:40:33.398974Z",
"structure_string": "K4 Al4 Si6 H4 O20\n1.0\n0.000000 9.981094 10.004274\n3.253302 0.000000 10.004274\n3.253302 9.981094 0.000000\nK Al Si H O\n4 4 6 4 20\ndirect\n0.373990 0.417552 0.336084 K\n0.872374 0.336084 0.417552 K\n0.913916 0.377626 0.876010 K\n0.832448 0.876010 0.377626 K\n0.744472 0.865052 0.912316 Al\n0.478161 0.912316 0.865052 Al\n0.337684 0.771839 0.505528 Al\n0.384948 0.505528 0.771839 Al\n0.000107 0.499893 0.499893 Si\n0.750107 0.249893 0.249893 Si\n0.989297 0.850427 0.899495 Si\n0.260782 0.899495 0.850427 Si\n0.350505 0.989218 0.260703 Si\n0.399573 0.260703 0.989218 Si\n0.812721 0.221582 0.723049 H\n0.242648 0.723049 0.221582 H\n0.526951 0.007352 0.437279 H\n0.028418 0.437279 0.007352 H\n0.857433 0.846526 0.945712 O\n0.350328 0.945712 0.846526 O\n0.304288 0.899672 0.392567 O\n0.403474 0.392567 0.899672 O\n0.158108 0.785933 0.654888 O\n0.401071 0.654888 0.785933 O\n0.595112 0.848929 0.091892 O\n0.464067 0.091892 0.848929 O\n0.617229 0.480743 0.285896 O\n0.616132 0.285896 0.480743 O\n0.964104 0.633868 0.632771 O\n0.769257 0.632772 0.633868 O\n0.562113 0.127525 0.980118 O\n0.330244 0.980118 0.127525 O\n0.269882 0.919756 0.687887 O\n0.122475 0.687887 0.919756 O\n0.791452 0.114495 0.107515 O\n0.986539 0.107515 0.114495 O\n0.142485 0.263461 0.458548 O\n0.135505 0.458548 0.263461 O\n",
"nsites": 38,
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"elements": [
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"density": 1.934381039523458,
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"formula_full": "K4 Al4 Si6 H4 O20",
"formula_reduced": "K2Al2Si3(HO5)2",
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"updated_at": "2021-11-28T01:35:00.311000Z",
"spacegroup": 43
},
{
"id": "mp-4199",
"created_at": "2022-09-04T14:40:33.401332Z",
"structure_string": "Na8 S8 O12\n1.0\n8.242099 0.000000 0.000000\n0.000000 6.522382 0.000000\n0.000000 1.100842 8.549986\nNa S O\n8 8 12\ndirect\n0.197977 0.876216 0.545958 Na\n0.697977 0.623784 0.454042 Na\n0.620992 0.292160 0.913867 Na\n0.302023 0.376216 0.545958 Na\n0.879008 0.792160 0.913867 Na\n0.379008 0.707840 0.086133 Na\n0.120992 0.207840 0.086133 Na\n0.802023 0.123784 0.454042 Na\n0.548358 0.791997 0.733649 S\n0.451642 0.208003 0.266351 S\n0.951642 0.291997 0.733649 S\n0.396862 0.017129 0.787081 S\n0.896862 0.482871 0.212919 S\n0.603138 0.982871 0.212919 S\n0.103138 0.517129 0.787081 S\n0.048358 0.708003 0.266351 S\n0.587844 0.659683 0.883638 O\n0.963770 0.828161 0.378077 O\n0.536230 0.328161 0.378077 O\n0.036230 0.171839 0.621923 O\n0.798423 0.379913 0.662063 O\n0.463770 0.671839 0.621923 O\n0.298423 0.120087 0.337937 O\n0.201577 0.620087 0.337937 O\n0.087844 0.840317 0.116362 O\n0.412156 0.340317 0.116362 O\n0.912156 0.159683 0.883638 O\n0.701577 0.879913 0.662063 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Na-O-S",
"density": 2.284824013684362,
"density_atomic": 0.06091841149975193,
"volume": 459.63115765278974,
"volume_molar": 9.885584032381612,
"formula_full": "Na8 S8 O12",
"formula_reduced": "Na2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -151.71065524,
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"updated_at": "2021-11-28T01:34:56.718000Z",
"spacegroup": 14
},
{
"id": "mp-1211236",
"created_at": "2022-09-04T14:40:33.402789Z",
"structure_string": "La1 Mg8 Al4\n1.0\n-4.928218 4.928218 2.916553\n4.928218 -4.928218 2.916553\n4.928218 4.928218 -2.916553\nLa Mg Al\n1 8 4\ndirect\n0.000000 0.000000 0.000000 La\n0.284184 0.500000 0.784184 Mg\n0.715816 0.500000 0.215816 Mg\n0.500000 0.284184 0.784184 Mg\n0.500000 0.715816 0.215816 Mg\n0.348302 0.000000 0.348302 Mg\n0.651698 0.000000 0.651698 Mg\n0.000000 0.348302 0.348302 Mg\n0.000000 0.651698 0.651698 Mg\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-La-Mg",
"density": 2.5861005902158722,
"density_atomic": 0.045881083653325834,
"volume": 283.341171673866,
"volume_molar": 13.125541684025736,
"formula_full": "La1 Mg8 Al4",
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"formula_anonymous": "AB4C8",
"energy": -34.21615019,
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"updated_at": "2021-11-28T01:35:04.655000Z",
"spacegroup": 139
},
{
"id": "mp-1043424",
"created_at": "2022-09-04T14:40:33.407321Z",
"structure_string": "Si16 Bi4 O40\n1.0\n7.531150 0.000000 0.000000\n0.000000 7.531150 0.000000\n0.000000 0.000000 16.455897\nSi Bi O\n16 4 40\ndirect\n0.169355 0.255029 0.655538 Si\n0.830645 0.744971 0.655538 Si\n0.255029 0.169355 0.844462 Si\n0.755029 0.330645 0.655538 Si\n0.244971 0.669355 0.655538 Si\n0.330645 0.755029 0.844462 Si\n0.669355 0.244971 0.844462 Si\n0.744971 0.830645 0.844462 Si\n0.330645 0.244971 0.344462 Si\n0.669355 0.755029 0.344462 Si\n0.244971 0.330645 0.155538 Si\n0.744971 0.169355 0.344462 Si\n0.255029 0.830645 0.344462 Si\n0.169355 0.744971 0.155538 Si\n0.830645 0.255029 0.155538 Si\n0.755029 0.669355 0.155538 Si\n0.500000 0.000000 0.540361 Bi\n0.000000 0.500000 0.959639 Bi\n0.000000 0.500000 0.459639 Bi\n0.500000 0.000000 0.040361 Bi\n0.260910 0.114375 0.593965 O\n0.739090 0.885625 0.593965 O\n0.114375 0.260910 0.906035 O\n0.614375 0.239090 0.593965 O\n0.385625 0.760910 0.593965 O\n0.239090 0.614375 0.906035 O\n0.760910 0.385625 0.906035 O\n0.885625 0.739090 0.906035 O\n0.239090 0.385625 0.406035 O\n0.760910 0.614375 0.406035 O\n0.385625 0.239090 0.093965 O\n0.885625 0.260910 0.406035 O\n0.114375 0.739090 0.406035 O\n0.260910 0.885625 0.093965 O\n0.739090 0.114375 0.093965 O\n0.257435 0.044462 0.362756 O\n0.614375 0.760910 0.093965 O\n0.757435 0.544462 0.637244 O\n0.455538 0.242565 0.862756 O\n0.955538 0.257435 0.637244 O\n0.044462 0.742565 0.637244 O\n0.257435 0.955538 0.862756 O\n0.742565 0.044462 0.862756 O\n0.544462 0.757435 0.862756 O\n0.700537 0.700537 0.250000 O\n0.799463 0.200537 0.250000 O\n0.200537 0.799463 0.250000 O\n0.299463 0.299463 0.250000 O\n0.799463 0.799463 0.750000 O\n0.700537 0.299463 0.750000 O\n0.299463 0.700537 0.750000 O\n0.200537 0.200537 0.750000 O\n0.955538 0.742565 0.137244 O\n0.757435 0.455538 0.137244 O\n0.242565 0.544462 0.137244 O\n0.455538 0.757435 0.362756 O\n0.544462 0.242565 0.362756 O\n0.044462 0.257435 0.137244 O\n0.742565 0.955538 0.362756 O\n0.242565 0.455538 0.637244 O\n",
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"formula_full": "Si16 Bi4 O40",
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"spacegroup": 130
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{
"id": "mp-1034004",
"created_at": "2022-09-04T14:40:33.417791Z",
"structure_string": "K1 Mg14 Cr1 O16\n1.0\n8.612138 0.000000 0.000000\n0.000000 8.623819 0.000000\n0.000000 0.000000 4.362190\nK Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244497 0.500000 Mg\n0.000000 0.755503 0.500000 Mg\n0.500000 0.248192 0.500000 Mg\n0.500000 0.751808 0.500000 Mg\n0.251822 0.000000 0.500000 Mg\n0.251484 0.500000 0.500000 Mg\n0.748178 0.000000 0.500000 Mg\n0.748516 0.500000 0.500000 Mg\n0.253230 0.246601 0.000000 Mg\n0.253230 0.753399 0.000000 Mg\n0.746770 0.246601 0.000000 Mg\n0.746770 0.753399 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.275034 0.000000 0.000000 O\n0.242481 0.500000 0.000000 O\n0.724966 0.000000 0.000000 O\n0.757519 0.500000 0.000000 O\n0.249163 0.251850 0.500000 O\n0.249163 0.748150 0.500000 O\n0.750837 0.251850 0.500000 O\n0.750837 0.748150 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.276103 0.000000 O\n0.000000 0.723897 0.000000 O\n0.500000 0.259264 0.000000 O\n0.500000 0.740736 0.000000 O\n",
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"volume": 323.9777544607958,
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"formula_full": "K1 Mg14 Cr1 O16",
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"spacegroup": 47
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{
"id": "mp-1221769",
"created_at": "2022-09-04T14:40:33.519245Z",
"structure_string": "Mn8 B2\n1.0\n0.000000 3.530428 6.962845\n2.022445 0.000000 6.962845\n2.022445 3.530428 0.000000\nMn B\n8 2\ndirect\n0.832295 0.832295 0.667705 Mn\n0.667705 0.667705 0.832295 Mn\n0.918822 0.918822 0.081178 Mn\n0.081178 0.081178 0.918822 Mn\n0.421728 0.078272 0.421728 Mn\n0.343528 0.656472 0.343528 Mn\n0.078272 0.421728 0.078272 Mn\n0.656472 0.343528 0.656472 Mn\n0.125163 0.125163 0.374837 B\n0.374837 0.374837 0.125163 B\n",
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{
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{
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"structure_string": "Rb6 Fe2 Cl10\n1.0\n8.985798 0.000000 0.000000\n0.000000 8.985798 0.000000\n-4.492899 -4.492899 7.331965\nRb Fe Cl\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750000 0.750000 0.500000 Rb\n0.667693 0.167693 0.000000 Rb\n0.332307 0.832307 0.000000 Rb\n0.832307 0.667693 0.000000 Rb\n0.167693 0.332307 0.000000 Rb\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.295844 0.795844 0.307319 Cl\n0.704156 0.204156 0.692681 Cl\n0.011475 0.511475 0.307319 Cl\n0.511475 0.295844 0.307319 Cl\n0.204156 0.988525 0.692681 Cl\n0.988525 0.488525 0.692681 Cl\n0.488525 0.704156 0.692681 Cl\n0.795844 0.011475 0.307319 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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{
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{
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]
}