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{
"id": "mp-733877",
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"structure_string": "Ca4 B12 H52 O48\n1.0\n12.113180 0.000000 0.000000\n0.000000 8.393795 0.000000\n0.000000 4.372048 9.729875\nCa B H O\n4 12 52 48\ndirect\n0.871271 0.838910 0.020561 Ca\n0.628729 0.838910 0.520561 Ca\n0.128729 0.161090 0.979439 Ca\n0.371271 0.161090 0.479439 Ca\n0.107624 0.833580 0.920113 B\n0.392376 0.833580 0.420113 B\n0.892376 0.166420 0.079887 B\n0.607624 0.166420 0.579887 B\n0.962500 0.026854 0.736653 B\n0.537500 0.026854 0.236653 B\n0.037500 0.973146 0.263347 B\n0.462500 0.973146 0.763347 B\n0.073051 0.794994 0.704601 B\n0.426949 0.794994 0.204601 B\n0.926949 0.205006 0.295399 B\n0.573051 0.205006 0.795399 B\n0.257120 0.824359 0.023827 H\n0.242880 0.824359 0.523827 H\n0.742880 0.175641 0.976173 H\n0.757120 0.175641 0.476173 H\n0.097846 0.677598 0.131441 H\n0.402154 0.677598 0.631441 H\n0.902154 0.322402 0.868559 H\n0.597846 0.322402 0.368559 H\n0.793340 0.038223 0.707491 H\n0.706660 0.038223 0.207491 H\n0.206660 0.961777 0.292509 H\n0.293340 0.961777 0.792509 H\n0.934835 0.292572 0.649816 H\n0.565165 0.292572 0.149816 H\n0.065165 0.707428 0.350184 H\n0.434835 0.707428 0.850184 H\n0.062054 0.749101 0.532575 H\n0.437946 0.749101 0.032575 H\n0.937946 0.250899 0.467425 H\n0.562054 0.250899 0.967425 H\n0.622023 0.838927 0.090776 H\n0.877977 0.838927 0.590776 H\n0.377977 0.161073 0.909224 H\n0.122023 0.161073 0.409224 H\n0.617925 0.795129 0.963340 H\n0.882075 0.795129 0.463340 H\n0.382075 0.204871 0.036660 H\n0.117925 0.204871 0.536660 H\n0.906151 0.690775 0.309472 H\n0.593849 0.690775 0.809472 H\n0.093849 0.309225 0.690528 H\n0.406151 0.309225 0.190528 H\n0.863444 0.517432 0.300758 H\n0.636556 0.517432 0.800758 H\n0.136556 0.482568 0.699242 H\n0.363444 0.482568 0.199242 H\n0.887424 0.507809 0.958683 H\n0.612576 0.507809 0.458683 H\n0.112576 0.492191 0.041317 H\n0.387424 0.492191 0.541317 H\n0.789820 0.626350 0.871259 H\n0.710180 0.626350 0.371259 H\n0.210180 0.373650 0.128741 H\n0.289820 0.373650 0.628741 H\n0.764608 0.358806 0.683569 H\n0.735392 0.358806 0.183569 H\n0.235392 0.641194 0.316431 H\n0.264608 0.641194 0.816431 H\n0.831171 0.537426 0.638086 H\n0.668829 0.537426 0.138086 H\n0.168829 0.462574 0.361914 H\n0.331171 0.462574 0.861914 H\n0.208877 0.907844 0.953652 O\n0.291123 0.907844 0.453652 O\n0.791123 0.092156 0.046348 O\n0.708877 0.092156 0.546348 O\n0.057246 0.696084 0.046335 O\n0.442754 0.696084 0.546335 O\n0.942754 0.303916 0.953665 O\n0.557246 0.303916 0.453665 O\n0.847626 0.013166 0.782054 O\n0.652374 0.013166 0.282054 O\n0.152374 0.986834 0.217946 O\n0.347626 0.986834 0.717946 O\n0.987144 0.211054 0.632359 O\n0.512856 0.211054 0.132359 O\n0.012856 0.788946 0.367641 O\n0.487144 0.788946 0.867641 O\n0.104221 0.710759 0.620843 O\n0.395779 0.710759 0.120843 O\n0.895779 0.289241 0.379157 O\n0.604221 0.289241 0.879157 O\n0.666786 0.784491 0.040029 O\n0.833214 0.784491 0.540029 O\n0.333214 0.215509 0.959971 O\n0.166786 0.215509 0.459971 O\n0.848544 0.644413 0.265772 O\n0.651456 0.644413 0.765772 O\n0.151456 0.355587 0.734228 O\n0.348544 0.355587 0.234228 O\n0.845220 0.616001 0.941351 O\n0.654780 0.616001 0.441351 O\n0.154780 0.383999 0.058649 O\n0.345220 0.383999 0.558649 O\n0.837226 0.409054 0.690358 O\n0.662774 0.409054 0.190358 O\n0.162774 0.590946 0.309642 O\n0.337226 0.590946 0.809642 O\n0.030164 0.981434 0.861556 O\n0.469836 0.981434 0.361556 O\n0.969836 0.018566 0.138444 O\n0.530164 0.018566 0.638444 O\n0.133872 0.755648 0.821066 O\n0.366128 0.755648 0.321066 O\n0.866128 0.244352 0.178934 O\n0.633872 0.244352 0.678934 O\n0.986841 0.910737 0.665660 O\n0.513159 0.910737 0.165660 O\n0.013159 0.089263 0.334340 O\n0.486841 0.089263 0.834340 O\n",
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"formula_full": "Ca4 B12 H52 O48",
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"energy": -717.36632459,
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"spacegroup": 14
},
{
"id": "mp-772255",
"created_at": "2022-09-04T14:45:39.872125Z",
"structure_string": "Cu6 P6 O18\n1.0\n5.221004 -8.178978 0.000000\n5.221004 8.178978 0.000000\n-7.591798 0.000000 6.043110\nCu P O\n6 6 18\ndirect\n0.351080 0.545853 0.946421 Cu\n0.053579 0.648920 0.454147 Cu\n0.454147 0.053579 0.648920 Cu\n0.545853 0.946421 0.351080 Cu\n0.946421 0.351080 0.545853 Cu\n0.648920 0.454147 0.053579 Cu\n0.168299 0.806344 0.938016 P\n0.193656 0.061984 0.831701 P\n0.061984 0.831701 0.193656 P\n0.938016 0.168299 0.806344 P\n0.806344 0.938016 0.168299 P\n0.831701 0.193656 0.061984 P\n0.031437 0.770575 0.994957 O\n0.103621 0.382081 0.887458 O\n0.229425 0.005043 0.968563 O\n0.004575 0.599981 0.695862 O\n0.400019 0.304138 0.995425 O\n0.112542 0.896379 0.617919 O\n0.617919 0.112542 0.896379 O\n0.005043 0.968563 0.229425 O\n0.304138 0.995425 0.400019 O\n0.695862 0.004575 0.599981 O\n0.994957 0.031438 0.770575 O\n0.382081 0.887458 0.103621 O\n0.887458 0.103621 0.382081 O\n0.599981 0.695862 0.004575 O\n0.995425 0.400019 0.304138 O\n0.770575 0.994957 0.031437 O\n0.896379 0.617919 0.112542 O\n0.968563 0.229425 0.005043 O\n",
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"elements": [
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"chemical_system": "Cu-O-P",
"density": 2.7512267786499294,
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"volume": 516.1115298012884,
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"formula_full": "Cu6 P6 O18",
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"spacegroup": 148
},
{
"id": "mp-740711",
"created_at": "2022-09-04T14:45:39.958455Z",
"structure_string": "Cs6 B12 H24 Se8 Br2\n1.0\n5.507496 -9.539262 0.000000\n5.507496 9.539262 0.000000\n0.000000 0.000000 9.040261\nCs B H Se Br\n6 12 24 8 2\ndirect\n0.693314 0.846657 0.750279 Cs\n0.153343 0.846657 0.750279 Cs\n0.153343 0.306686 0.750279 Cs\n0.306686 0.153343 0.250279 Cs\n0.846657 0.153343 0.250279 Cs\n0.846657 0.693314 0.250279 Cs\n0.766788 0.233212 0.888525 B\n0.766788 0.533575 0.888525 B\n0.466425 0.233212 0.888525 B\n0.233212 0.766788 0.388525 B\n0.233212 0.466425 0.388525 B\n0.533575 0.766788 0.388525 B\n0.567660 0.432340 0.583337 B\n0.567660 0.135320 0.583337 B\n0.864680 0.432340 0.583337 B\n0.432340 0.567660 0.083337 B\n0.432340 0.864680 0.083337 B\n0.135320 0.567660 0.083337 B\n0.702899 0.112449 0.929517 H\n0.887551 0.590450 0.929517 H\n0.409550 0.297101 0.929517 H\n0.887551 0.297101 0.929517 H\n0.409550 0.112449 0.929517 H\n0.702899 0.590450 0.929517 H\n0.297101 0.887551 0.429517 H\n0.112449 0.409550 0.429517 H\n0.590450 0.702899 0.429517 H\n0.112449 0.702899 0.429517 H\n0.590450 0.887551 0.429517 H\n0.297101 0.409550 0.429517 H\n0.506543 0.493457 0.620539 H\n0.506543 0.013085 0.620539 H\n0.986915 0.493457 0.620539 H\n0.493457 0.506543 0.120539 H\n0.493457 0.986915 0.120539 H\n0.013085 0.506543 0.120539 H\n0.577575 0.422425 0.451050 H\n0.577575 0.155151 0.451050 H\n0.844849 0.422425 0.451050 H\n0.422425 0.577575 0.951050 H\n0.422425 0.844849 0.951050 H\n0.155151 0.577575 0.951050 H\n0.771808 0.228192 0.660259 Se\n0.771808 0.543617 0.660259 Se\n0.456383 0.228192 0.660259 Se\n0.228192 0.771808 0.160259 Se\n0.228192 0.456383 0.160259 Se\n0.543617 0.771808 0.160259 Se\n0.666667 0.333333 0.977920 Se\n0.333333 0.666667 0.477920 Se\n0.000000 0.000000 0.495859 Br\n0.000000 0.000000 0.995859 Br\n",
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],
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"volume": 949.9044718752668,
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"formula_full": "Cs6 B12 H24 Se8 Br2",
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"spacegroup": 186
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{
"id": "mp-1203164",
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"structure_string": "Al4 Co4 N4 F24\n1.0\n6.951489 0.000000 0.000000\n0.000000 7.250837 0.000000\n0.000000 0.000000 10.001544\nAl Co N F\n4 4 4 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.224946 0.735314 Co\n0.250000 0.724946 0.764686 Co\n0.750000 0.775054 0.264686 Co\n0.750000 0.275054 0.235314 Co\n0.250000 0.012366 0.373530 N\n0.250000 0.512366 0.126470 N\n0.750000 0.987634 0.626470 N\n0.750000 0.487634 0.873530 N\n0.250000 0.467653 0.820595 F\n0.250000 0.967653 0.679405 F\n0.750000 0.532347 0.179405 F\n0.750000 0.032347 0.320595 F\n0.250000 0.016658 0.054949 F\n0.250000 0.516658 0.445051 F\n0.750000 0.983342 0.945051 F\n0.750000 0.483342 0.554949 F\n0.447260 0.155168 0.861029 F\n0.052740 0.655168 0.638971 F\n0.947260 0.844832 0.138971 F\n0.552740 0.344832 0.361029 F\n0.552740 0.844832 0.138971 F\n0.947260 0.344832 0.361029 F\n0.052740 0.155168 0.861029 F\n0.447260 0.655168 0.638971 F\n0.437512 0.799721 0.894597 F\n0.062488 0.299721 0.605403 F\n0.937512 0.200279 0.105403 F\n0.562488 0.700279 0.394597 F\n0.562488 0.200279 0.105403 F\n0.937512 0.700279 0.394597 F\n0.062488 0.799721 0.894597 F\n0.437512 0.299721 0.605403 F\n",
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{
"id": "mp-18844",
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"structure_string": "Ca4 Mn8 O16\n1.0\n3.205010 0.000000 -0.000001\n0.000001 9.809411 -0.000007\n-0.000004 -0.000007 10.196120\nCa Mn O\n4 8 16\ndirect\n0.678498 0.749968 0.149127 Ca\n0.678498 0.250032 0.350873 Ca\n0.321505 0.750032 0.649127 Ca\n0.321504 0.249969 0.850873 Ca\n0.203717 0.068737 0.111873 Mn\n0.796293 0.431262 0.611875 Mn\n0.203695 0.931264 0.388125 Mn\n0.796293 0.568738 0.888127 Mn\n0.203833 0.568782 0.388149 Mn\n0.796163 0.068781 0.611850 Mn\n0.203841 0.431217 0.111850 Mn\n0.796169 0.931219 0.888149 Mn\n0.589799 0.000000 0.250000 O\n0.589624 0.499999 0.250000 O\n0.410367 0.000000 0.750000 O\n0.410204 0.500000 0.750000 O\n0.185702 0.249963 0.186630 O\n0.814300 0.250036 0.686630 O\n0.814300 0.749965 0.813369 O\n0.185701 0.750036 0.313371 O\n0.799221 0.891617 0.527447 O\n0.200896 0.108432 0.472501 O\n0.200899 0.891569 0.027500 O\n0.200780 0.608383 0.027445 O\n0.799224 0.108384 0.972554 O\n0.799097 0.608433 0.527503 O\n0.799099 0.391566 0.972498 O\n0.200778 0.391616 0.472555 O\n",
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"formula_full": "Ca4 Mn8 O16",
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{
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.937428 0.000000 0.000000\n0.000000 6.971151 0.000000\n0.000000 0.000000 9.898624\nLi Cu P O\n4 4 4 16\ndirect\n0.694086 0.286886 0.655812 Li\n0.194086 0.786886 0.844188 Li\n0.805914 0.286886 0.155812 Li\n0.305914 0.786886 0.344188 Li\n0.703357 0.784971 0.648252 Cu\n0.203357 0.284971 0.851748 Cu\n0.796643 0.784971 0.148252 Cu\n0.296643 0.284971 0.351748 Cu\n0.189301 0.536965 0.592929 P\n0.689301 0.036965 0.907071 P\n0.310699 0.536965 0.092929 P\n0.810699 0.036965 0.407071 P\n0.743648 0.034627 0.560410 O\n0.877867 0.534980 0.617361 O\n0.310686 0.354706 0.659665 O\n0.305028 0.724895 0.654040 O\n0.805028 0.224895 0.845960 O\n0.810686 0.854706 0.840335 O\n0.377867 0.034980 0.882639 O\n0.243648 0.534627 0.939590 O\n0.756352 0.034627 0.060410 O\n0.622133 0.534980 0.117361 O\n0.189314 0.354706 0.159665 O\n0.194972 0.724895 0.154040 O\n0.694972 0.224895 0.345960 O\n0.689314 0.854706 0.340335 O\n0.122133 0.034980 0.382639 O\n0.256352 0.534627 0.439590 O\n",
"nsites": 28,
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{
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{
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{
"id": "mp-697551",
"created_at": "2022-09-04T14:45:40.003958Z",
"structure_string": "Na4 Co8 H4 Se8 O28\n1.0\n6.093563 0.000000 0.000000\n0.000000 8.450809 0.000000\n0.000000 0.000000 13.407175\nNa Co H Se O\n4 8 4 8 28\ndirect\n0.750000 0.127389 0.248716 Na\n0.750000 0.372611 0.748716 Na\n0.250000 0.872611 0.751284 Na\n0.250000 0.627389 0.251284 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.212972 0.613119 Co\n0.250000 0.287028 0.113119 Co\n0.750000 0.787028 0.386881 Co\n0.750000 0.712972 0.886881 Co\n0.250000 0.975202 0.163481 H\n0.250000 0.524798 0.663481 H\n0.750000 0.024798 0.836519 H\n0.750000 0.475202 0.336519 H\n0.250000 0.224602 0.829107 Se\n0.250000 0.275398 0.329107 Se\n0.750000 0.775398 0.170893 Se\n0.750000 0.724602 0.670893 Se\n0.750000 0.120593 0.525036 Se\n0.750000 0.379407 0.025036 Se\n0.250000 0.879407 0.474964 Se\n0.250000 0.620593 0.974964 Se\n0.750000 0.540204 0.607787 O\n0.750000 0.959796 0.107787 O\n0.250000 0.459796 0.392213 O\n0.250000 0.040204 0.892213 O\n0.250000 0.970025 0.590504 O\n0.250000 0.529975 0.090504 O\n0.750000 0.029975 0.409496 O\n0.750000 0.470025 0.909496 O\n0.960416 0.695819 0.755867 O\n0.539584 0.804181 0.255867 O\n0.460416 0.304181 0.244133 O\n0.039584 0.195819 0.744133 O\n0.039584 0.304181 0.244133 O\n0.460416 0.195819 0.744133 O\n0.539584 0.695819 0.755867 O\n0.960416 0.804181 0.255867 O\n0.972802 0.249039 0.513579 O\n0.527198 0.250961 0.013579 O\n0.472802 0.750961 0.486421 O\n0.027198 0.749039 0.986421 O\n0.027198 0.750961 0.486421 O\n0.472802 0.749039 0.986421 O\n0.527198 0.249039 0.513579 O\n0.972802 0.250961 0.013579 O\n0.250000 0.040570 0.103009 O\n0.250000 0.459430 0.603009 O\n0.750000 0.959430 0.896991 O\n0.750000 0.540570 0.396991 O\n",
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{
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"created_at": "2022-09-04T14:45:40.021426Z",
"structure_string": "Mg1 Tl4 Ni4 O12\n1.0\n5.375098 0.144677 -0.139107\n0.135729 5.686906 -0.282568\n-0.162500 -0.324465 8.423251\nMg Tl Ni O\n1 4 4 12\ndirect\n0.901273 0.227564 0.598916 Mg\n0.522017 0.552788 0.230542 Tl\n0.001524 0.869476 0.817042 Tl\n0.454772 0.426949 0.770934 Tl\n0.981867 0.077927 0.244805 Tl\n0.500671 0.983870 0.020370 Ni\n0.479641 0.968179 0.513626 Ni\n0.033974 0.607577 0.447206 Ni\n0.997216 0.466307 0.010650 Ni\n0.753028 0.402768 0.423377 O\n0.701853 0.266048 0.069809 O\n0.263500 0.237471 0.560031 O\n0.832451 0.913424 0.453702 O\n0.803776 0.788965 0.070536 O\n0.379117 0.931322 0.271627 O\n0.213065 0.170956 0.938863 O\n0.659697 0.059500 0.732329 O\n0.875626 0.499360 0.778182 O\n0.316851 0.683162 0.959282 O\n0.132050 0.451828 0.236120 O\n0.296030 0.735987 0.593716 O\n",
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{
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"structure_string": "La4 Mn4 O12\n1.0\n-3.942207 3.941858 -0.000166\n-3.942208 -3.941860 -0.000144\n-3.941897 -0.000022 7.897627\nLa Mn O\n4 4 12\ndirect\n0.750004 0.750002 0.499996 La\n0.499935 0.500061 0.000009 La\n0.250002 0.250002 0.499997 La\n0.000060 0.999933 0.000007 La\n0.374173 0.874173 0.251642 Mn\n0.125831 0.625834 0.748352 Mn\n0.626180 0.126174 0.747607 Mn\n0.873827 0.373834 0.252350 Mn\n0.885694 0.385695 0.746752 O\n0.614289 0.114289 0.253265 O\n0.367540 0.867539 0.746800 O\n0.132462 0.632462 0.253218 O\n0.749972 0.249972 0.500061 O\n0.500973 0.000973 0.997927 O\n0.249955 0.749955 0.500091 O\n0.999117 0.499118 0.001893 O\n0.367575 0.385698 0.746740 O\n0.132427 0.114286 0.253277 O\n0.885699 0.867576 0.746740 O\n0.614285 0.632426 0.253277 O\n",
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{
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"structure_string": "Nd2 Zn6 P6\n1.0\n2.026347 -3.509736 0.000000\n2.026347 3.509736 0.000000\n0.000000 0.000000 20.093137\nNd Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.129372 Zn\n0.666667 0.333333 0.870628 Zn\n0.666667 0.333333 0.629372 Zn\n0.333333 0.666667 0.370628 Zn\n0.333333 0.666667 0.587486 P\n0.666667 0.333333 0.412514 P\n0.666667 0.333333 0.087486 P\n0.333333 0.666667 0.912514 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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]
}