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{
"id": "mp-1302566",
"created_at": "2022-09-04T14:48:29.266740Z",
"structure_string": "Cr4 O4\n1.0\n2.968000 -0.608204 -0.653251\n-1.028149 6.194536 2.099425\n1.804954 1.556632 5.914094\nCr O\n4 4\ndirect\n0.600510 0.500522 0.899903 Cr\n0.099754 0.499773 0.400033 Cr\n0.100230 0.000191 0.900225 Cr\n0.599852 0.000069 0.399886 Cr\n0.995296 0.392920 0.146010 O\n0.494976 0.892604 0.146349 O\n0.704524 0.106857 0.653969 O\n0.204757 0.607168 0.653626 O\n",
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],
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{
"id": "mp-1199443",
"created_at": "2022-09-04T14:48:31.099379Z",
"structure_string": "Sn8 H48 C8 N24 Cl24\n1.0\n7.953218 0.000000 0.000000\n0.000000 12.396789 0.000000\n0.000000 0.000000 18.290690\nSn H C N Cl\n8 48 8 24 24\ndirect\n0.674017 0.761541 0.380946 Sn\n0.174017 0.738459 0.619054 Sn\n0.325983 0.261541 0.119054 Sn\n0.825983 0.238459 0.880946 Sn\n0.325983 0.238459 0.619054 Sn\n0.825983 0.261541 0.380946 Sn\n0.674017 0.738459 0.880946 Sn\n0.174017 0.761541 0.119054 Sn\n0.020025 0.939484 0.302912 H\n0.520025 0.560516 0.697088 H\n0.979975 0.439484 0.197088 H\n0.479975 0.060516 0.802912 H\n0.979975 0.060516 0.697088 H\n0.479975 0.439484 0.302912 H\n0.020025 0.560516 0.802912 H\n0.520025 0.939484 0.197088 H\n0.105797 0.050067 0.258645 H\n0.605797 0.449933 0.741355 H\n0.894203 0.550067 0.241355 H\n0.394203 0.949933 0.758645 H\n0.894203 0.949933 0.741355 H\n0.394203 0.550067 0.258645 H\n0.105797 0.449933 0.758645 H\n0.605797 0.050067 0.241355 H\n0.295898 0.165130 0.321682 H\n0.795898 0.334870 0.678318 H\n0.704102 0.665130 0.178318 H\n0.204102 0.834870 0.821682 H\n0.704102 0.834870 0.678318 H\n0.204102 0.665130 0.321682 H\n0.295898 0.334870 0.821682 H\n0.795898 0.165130 0.178318 H\n0.371986 0.125966 0.406764 H\n0.871986 0.374034 0.593236 H\n0.628014 0.625966 0.093236 H\n0.128014 0.874034 0.906764 H\n0.628014 0.874034 0.593236 H\n0.128014 0.625966 0.406764 H\n0.371986 0.374034 0.906764 H\n0.871986 0.125966 0.093236 H\n0.092757 0.902976 0.425272 H\n0.592757 0.597024 0.574728 H\n0.907243 0.402976 0.074728 H\n0.407243 0.097024 0.925272 H\n0.907243 0.097024 0.574728 H\n0.407243 0.402976 0.425272 H\n0.092757 0.597024 0.925272 H\n0.592757 0.902976 0.074728 H\n0.262796 0.971828 0.463468 H\n0.762796 0.528172 0.536532 H\n0.737204 0.471828 0.036532 H\n0.237204 0.028172 0.963468 H\n0.737204 0.028172 0.536532 H\n0.237204 0.471828 0.463468 H\n0.262796 0.528172 0.963468 H\n0.762796 0.971828 0.036532 H\n0.188724 0.027411 0.363292 C\n0.688724 0.472589 0.636708 C\n0.811276 0.527411 0.136708 C\n0.311276 0.972589 0.863292 C\n0.811276 0.972589 0.636708 C\n0.311276 0.527411 0.363292 C\n0.188724 0.472589 0.863292 C\n0.688724 0.027411 0.136708 C\n0.086373 0.009945 0.306300 N\n0.586373 0.490055 0.693700 N\n0.913627 0.509945 0.193700 N\n0.413627 0.990055 0.806300 N\n0.913627 0.990055 0.693700 N\n0.413627 0.509945 0.306300 N\n0.086373 0.490055 0.806300 N\n0.586373 0.009945 0.193700 N\n0.296373 0.110300 0.362937 N\n0.796373 0.389700 0.637063 N\n0.703627 0.610300 0.137063 N\n0.203627 0.889700 0.862937 N\n0.703627 0.889700 0.637063 N\n0.203627 0.610300 0.362937 N\n0.296373 0.389700 0.862937 N\n0.796373 0.110300 0.137063 N\n0.182759 0.960973 0.420773 N\n0.682759 0.539027 0.579227 N\n0.817241 0.460973 0.079227 N\n0.317241 0.039027 0.920773 N\n0.817241 0.039027 0.579227 N\n0.317241 0.460973 0.420773 N\n0.182759 0.539027 0.920773 N\n0.682759 0.960973 0.079227 N\n0.888628 0.768941 0.272880 Cl\n0.388628 0.731059 0.727120 Cl\n0.111372 0.268941 0.227120 Cl\n0.611372 0.231059 0.772880 Cl\n0.111372 0.231059 0.727120 Cl\n0.611372 0.268941 0.272880 Cl\n0.888628 0.731059 0.772880 Cl\n0.388628 0.768941 0.227120 Cl\n0.672961 0.963173 0.393821 Cl\n0.172961 0.536827 0.606179 Cl\n0.327039 0.463173 0.106179 Cl\n0.827039 0.036827 0.893821 Cl\n0.327039 0.036827 0.606179 Cl\n0.827039 0.463173 0.393821 Cl\n0.672961 0.536827 0.893821 Cl\n0.172961 0.963173 0.106179 Cl\n0.917707 0.746829 0.473255 Cl\n0.417707 0.753171 0.526745 Cl\n0.082293 0.246829 0.026745 Cl\n0.582293 0.253171 0.973255 Cl\n0.082293 0.253171 0.526745 Cl\n0.582293 0.246829 0.473255 Cl\n0.917707 0.753171 0.973255 Cl\n0.417707 0.746829 0.026745 Cl\n",
"nsites": 112,
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"elements": [
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 2.1005178482844475,
"density_atomic": 0.062106325828791546,
"volume": 1803.3589735891044,
"volume_molar": 9.69650141050242,
"formula_full": "Sn8 H48 C8 N24 Cl24",
"formula_reduced": "SnH6C(NCl)3",
"formula_anonymous": "ABC3D3E6",
"energy": -598.27103458,
"energy_per_atom": -5.3417056658928574,
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"updated_at": "2021-11-28T01:39:53.132000Z",
"spacegroup": 61
},
{
"id": "mp-5012",
"created_at": "2022-09-04T14:48:30.765385Z",
"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Si",
"density": 2.458383181249841,
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"volume": 121.5364314590413,
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"formula_full": "Li4 Si2 O6",
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"formula_anonymous": "AB2C3",
"energy": -82.76883259,
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"updated_at": "2021-11-28T01:39:54.238000Z",
"spacegroup": 36
},
{
"id": "mp-1035407",
"created_at": "2022-09-04T14:39:10.747592Z",
"structure_string": "Rb1 Li1 Mg14 O15\n1.0\n8.494316 0.000000 0.000000\n0.000000 8.755519 0.000000\n0.000000 0.000000 4.361565\nRb Li Mg O\n1 1 14 15\ndirect\n0.091602 0.500000 -0.000000 Rb\n0.983306 -0.000000 -0.000000 Li\n0.502693 -0.000000 -0.000000 Mg\n0.522129 0.500000 -0.000000 Mg\n0.992948 0.237270 0.500000 Mg\n0.992948 0.762730 0.500000 Mg\n0.497066 0.251135 0.500000 Mg\n0.497066 0.748865 0.500000 Mg\n0.240896 -0.000000 0.500000 Mg\n0.250867 0.500000 0.500000 Mg\n0.752579 -0.000000 0.500000 Mg\n0.764465 0.500000 0.500000 Mg\n0.238848 0.215433 -0.000000 Mg\n0.238848 0.784567 -0.000000 Mg\n0.761752 0.249812 -0.000000 Mg\n0.761752 0.750188 -0.000000 Mg\n0.266062 -0.000000 -0.000000 O\n0.734535 -0.000000 -0.000000 O\n0.747307 0.500000 -0.000000 O\n0.244645 0.261387 0.500000 O\n0.244645 0.738613 0.500000 O\n0.743365 0.250549 0.500000 O\n0.743365 0.749451 0.500000 O\n0.000571 -0.000000 0.500000 O\n0.997019 0.500000 0.500000 O\n0.492062 -0.000000 0.500000 O\n0.484797 0.500000 0.500000 O\n0.000669 0.229028 0.000000 O\n0.000669 0.770972 -0.000000 O\n0.480261 0.265337 -0.000000 O\n0.480261 0.734663 -0.000000 O\n",
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"elements": [
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],
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"formula_full": "Rb1 Li1 Mg14 O15",
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"spacegroup": 25
},
{
"id": "mp-604486",
"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
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"elements": [
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],
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"volume": 998.7713464556663,
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"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
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"energy": -541.0029288100001,
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"spacegroup": 14
},
{
"id": "mp-1521109",
"created_at": "2022-09-04T14:48:30.667675Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
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"formula_full": "Sr2 Ca2 Y2 Bi2 O12",
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{
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