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"results": [
{
"id": "mp-707169",
"created_at": "2022-09-04T14:42:59.599111Z",
"structure_string": "Cu8 H32 C24 Cl8 O16\n1.0\n6.360270 0.000000 0.000000\n0.000000 8.800446 0.000000\n0.000000 0.000000 20.733086\nCu H C Cl O\n8 32 24 8 16\ndirect\n0.871561 0.345127 0.321559 Cu\n0.628439 0.845127 0.678441 Cu\n0.371561 0.654873 0.178441 Cu\n0.128439 0.154873 0.821559 Cu\n0.128439 0.654873 0.678441 Cu\n0.371561 0.154873 0.321559 Cu\n0.628439 0.345127 0.821559 Cu\n0.871561 0.845127 0.178441 Cu\n0.608523 0.396574 0.507674 H\n0.891477 0.896574 0.492326 H\n0.108523 0.603426 0.992326 H\n0.391477 0.103426 0.007674 H\n0.391477 0.603426 0.492326 H\n0.108523 0.103426 0.507674 H\n0.891477 0.396574 0.007674 H\n0.608523 0.896574 0.992326 H\n0.842933 0.624503 0.350593 H\n0.657067 0.124503 0.649407 H\n0.342933 0.375497 0.149407 H\n0.157067 0.875497 0.850593 H\n0.157067 0.375497 0.649407 H\n0.342933 0.875497 0.350593 H\n0.657067 0.624503 0.850593 H\n0.842933 0.124503 0.149407 H\n0.091546 0.377031 0.425868 H\n0.408454 0.877031 0.574132 H\n0.591546 0.622969 0.074132 H\n0.908454 0.122969 0.925868 H\n0.908454 0.622969 0.574132 H\n0.591546 0.122969 0.425868 H\n0.408454 0.377031 0.925868 H\n0.091546 0.877031 0.074132 H\n0.191323 0.494285 0.357812 H\n0.308677 0.994285 0.642188 H\n0.691323 0.505715 0.142188 H\n0.808677 0.005715 0.857812 H\n0.808677 0.505715 0.642188 H\n0.691323 0.005715 0.357812 H\n0.308677 0.494285 0.857812 H\n0.191323 0.994285 0.142188 H\n0.698907 0.510509 0.432047 C\n0.801093 0.010509 0.567953 C\n0.198907 0.489491 0.067953 C\n0.301093 0.989491 0.932047 C\n0.301093 0.489491 0.567953 C\n0.198907 0.989491 0.432047 C\n0.801093 0.510509 0.932047 C\n0.698907 0.010509 0.067953 C\n0.864523 0.526806 0.382249 C\n0.635477 0.026806 0.617751 C\n0.364523 0.473194 0.117751 C\n0.135477 0.973194 0.882249 C\n0.135477 0.473194 0.617751 C\n0.364523 0.973194 0.382249 C\n0.635477 0.526806 0.882249 C\n0.864523 0.026806 0.117751 C\n0.057497 0.453128 0.385698 C\n0.442503 0.953128 0.614302 C\n0.557497 0.546872 0.114302 C\n0.942503 0.046872 0.885698 C\n0.942503 0.546872 0.614302 C\n0.557497 0.046872 0.385698 C\n0.442503 0.453128 0.885698 C\n0.057497 0.953128 0.114302 C\n0.047555 0.152734 0.276034 Cl\n0.452445 0.652734 0.723966 Cl\n0.547555 0.847266 0.223966 Cl\n0.952445 0.347266 0.776034 Cl\n0.952445 0.847266 0.723966 Cl\n0.547555 0.347266 0.276034 Cl\n0.452445 0.152734 0.776034 Cl\n0.047555 0.652734 0.223966 Cl\n0.721092 0.393466 0.471791 O\n0.778908 0.893466 0.528209 O\n0.221092 0.606534 0.028209 O\n0.278908 0.106534 0.971791 O\n0.278908 0.606534 0.528209 O\n0.221092 0.106534 0.471791 O\n0.778908 0.393466 0.971791 O\n0.721092 0.893466 0.028209 O\n0.553057 0.604636 0.435628 O\n0.946943 0.104636 0.564372 O\n0.053057 0.395364 0.064372 O\n0.446943 0.895364 0.935628 O\n0.446943 0.395364 0.564372 O\n0.053057 0.895364 0.435628 O\n0.946943 0.604636 0.935628 O\n0.553057 0.104636 0.064372 O\n",
"nsites": 88,
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"elements": [
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"H",
"C",
"Cl",
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],
"chemical_system": "C-Cl-Cu-H-O",
"density": 1.958157330441245,
"density_atomic": 0.07582955167183573,
"volume": 1160.4974321994384,
"volume_molar": 7.9416805549131535,
"formula_full": "Cu8 H32 C24 Cl8 O16",
"formula_reduced": "CuH4C3ClO2",
"formula_anonymous": "ABC2D3E4",
"energy": -516.02078464,
"energy_per_atom": -5.863872552727273,
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"updated_at": "2021-11-28T01:36:06.275000Z",
"spacegroup": 61
},
{
"id": "mp-560560",
"created_at": "2022-09-04T14:40:15.692860Z",
"structure_string": "Cd12 Si12 O36\n1.0\n7.362296 0.000000 0.000000\n0.000000 7.086681 0.000000\n0.000000 1.347205 15.262321\nCd Si O\n12 12 36\ndirect\n0.623844 0.988614 0.248231 Cd\n0.372770 0.750574 0.098597 Cd\n0.379402 0.253353 0.398287 Cd\n0.123844 0.011386 0.251769 Cd\n0.620598 0.746647 0.601713 Cd\n0.872770 0.249426 0.401403 Cd\n0.879402 0.746647 0.101713 Cd\n0.120598 0.253353 0.898287 Cd\n0.376156 0.011386 0.751769 Cd\n0.127230 0.750574 0.598597 Cd\n0.627230 0.249426 0.901403 Cd\n0.876156 0.988614 0.748231 Cd\n0.410982 0.760400 0.410355 Si\n0.837663 0.761379 0.409757 Si\n0.876609 0.452397 0.697639 Si\n0.589018 0.239600 0.589645 Si\n0.337663 0.238621 0.090243 Si\n0.623391 0.452397 0.197639 Si\n0.910982 0.239600 0.089645 Si\n0.662337 0.761379 0.909757 Si\n0.089018 0.760400 0.910355 Si\n0.376609 0.547603 0.802361 Si\n0.123391 0.547603 0.302361 Si\n0.162337 0.238621 0.590243 Si\n0.376041 0.297900 0.600057 O\n0.876041 0.702100 0.899943 O\n0.555357 0.585638 0.866017 O\n0.444643 0.414362 0.133983 O\n0.055357 0.414362 0.633983 O\n0.623959 0.702100 0.399943 O\n0.620771 0.773763 0.012303 O\n0.124728 0.042650 0.653638 O\n0.875272 0.957350 0.346362 O\n0.120771 0.226237 0.487697 O\n0.870931 0.042422 0.150984 O\n0.874998 0.680728 0.702907 O\n0.198176 0.586325 0.866774 O\n0.876127 0.305050 0.785431 O\n0.301824 0.586325 0.366774 O\n0.123873 0.694950 0.214569 O\n0.125002 0.319272 0.297093 O\n0.375272 0.042650 0.153638 O\n0.698176 0.413675 0.633226 O\n0.123959 0.297900 0.100057 O\n0.624728 0.957350 0.846362 O\n0.374998 0.319272 0.797093 O\n0.376127 0.694950 0.714569 O\n0.379229 0.226237 0.987697 O\n0.629069 0.042422 0.650984 O\n0.623873 0.305050 0.285431 O\n0.625002 0.680728 0.202907 O\n0.801824 0.413675 0.133226 O\n0.129069 0.957578 0.849016 O\n0.871700 0.232733 0.985791 O\n0.944643 0.585638 0.366017 O\n0.879229 0.773763 0.512303 O\n0.628300 0.232733 0.485791 O\n0.128300 0.767267 0.014209 O\n0.370931 0.957578 0.349016 O\n0.371700 0.767267 0.514209 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Cd-O-Si",
"density": 4.716857384245177,
"density_atomic": 0.07534848227187879,
"volume": 796.3000473387494,
"volume_molar": 7.992384953781021,
"formula_full": "Cd12 Si12 O36",
"formula_reduced": "CdSiO3",
"formula_anonymous": "ABC3",
"energy": -406.88704575,
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"updated_at": "2021-11-28T01:34:48.207000Z",
"spacegroup": 14
},
{
"id": "mp-27308",
"created_at": "2022-09-04T14:40:26.245289Z",
"structure_string": "Sb4 Br4 F32\n1.0\n5.990391 0.000000 0.000000\n0.000000 10.242532 0.000000\n0.000000 0.000000 11.237241\nSb Br F\n4 4 32\ndirect\n0.882724 0.000000 0.250000 Sb\n0.117276 0.500000 0.250000 Sb\n0.117276 0.000000 0.750000 Sb\n0.882724 0.500000 0.750000 Sb\n0.500000 0.750000 0.050674 Br\n0.500000 0.250000 0.449326 Br\n0.500000 0.250000 0.949326 Br\n0.500000 0.750000 0.550674 Br\n0.098597 0.385984 0.816737 F\n0.098597 0.614016 0.683263 F\n0.901403 0.885984 0.683263 F\n0.901403 0.114016 0.816737 F\n0.901403 0.614016 0.183263 F\n0.901403 0.385984 0.316737 F\n0.098597 0.114016 0.316737 F\n0.098597 0.885984 0.183263 F\n0.636026 0.888689 0.188333 F\n0.636026 0.111311 0.311667 F\n0.363974 0.388689 0.311667 F\n0.363974 0.611311 0.188333 F\n0.363974 0.111311 0.811667 F\n0.363974 0.888689 0.688333 F\n0.636026 0.611311 0.688333 F\n0.636026 0.388689 0.811667 F\n0.617574 0.854945 0.942944 F\n0.617574 0.145055 0.557056 F\n0.382426 0.354945 0.557056 F\n0.382426 0.645055 0.942944 F\n0.382426 0.145055 0.057056 F\n0.382426 0.854945 0.442944 F\n0.617574 0.645055 0.442944 F\n0.617574 0.354945 0.057056 F\n0.862309 0.901807 0.392777 F\n0.862309 0.098193 0.107223 F\n0.137691 0.401807 0.107223 F\n0.137691 0.598193 0.392777 F\n0.137691 0.098193 0.607223 F\n0.137691 0.901807 0.892777 F\n0.862309 0.598193 0.892777 F\n0.862309 0.401807 0.607223 F\n",
"nsites": 40,
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"volume": 689.4808284399387,
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"formula_full": "Sb4 Br4 F32",
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"updated_at": "2021-11-28T01:34:49.864000Z",
"spacegroup": 54
},
{
"id": "mp-6126",
"created_at": "2022-09-04T14:42:51.591635Z",
"structure_string": "Li3 Cd3 B3 O9\n1.0\n4.216953 -7.303977 0.000000\n4.216953 7.303977 0.000000\n0.000000 0.000000 3.315947\nLi Cd B O\n3 3 3 9\ndirect\n0.290975 0.008069 0.500000 Li\n0.717094 0.709025 0.500000 Li\n0.991931 0.282906 0.500000 Li\n0.630599 0.995092 0.000000 Cd\n0.004908 0.635507 0.000000 Cd\n0.364493 0.369401 0.000000 Cd\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.187743 0.063191 0.000000 O\n0.936809 0.124553 0.000000 O\n0.875447 0.812257 0.000000 O\n0.249595 0.476367 0.500000 O\n0.226772 0.750405 0.500000 O\n0.523633 0.773228 0.500000 O\n0.582014 0.438661 0.500000 O\n0.856647 0.417986 0.500000 O\n0.561339 0.143353 0.500000 O\n",
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"elements": [
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"formula_full": "Li3 Cd3 B3 O9",
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"updated_at": "2021-11-28T01:36:02.022000Z",
"spacegroup": 174
},
{
"id": "mp-770290",
"created_at": "2022-09-04T14:40:14.830981Z",
"structure_string": "Li12 B8 Sb4 O24\n1.0\n6.491955 0.000000 0.000000\n0.000000 8.883212 0.000000\n0.000000 4.654247 9.083384\nLi B Sb O\n12 8 4 24\ndirect\n0.244139 0.392222 0.979429 Li\n0.937565 0.289502 0.169802 Li\n0.744139 0.607778 0.520571 Li\n0.719768 0.156420 0.046546 Li\n0.562435 0.289502 0.669802 Li\n0.219768 0.843580 0.453454 Li\n0.780232 0.156420 0.546546 Li\n0.437565 0.710498 0.330198 Li\n0.280232 0.843580 0.953454 Li\n0.255861 0.392222 0.479429 Li\n0.062435 0.710498 0.830198 Li\n0.755861 0.607778 0.020571 Li\n0.336333 0.539448 0.677158 B\n0.836333 0.460552 0.822842 B\n0.830658 0.949434 0.389444 B\n0.330658 0.050566 0.110556 B\n0.669342 0.949434 0.889444 B\n0.169342 0.050566 0.610556 B\n0.163667 0.539448 0.177158 B\n0.663667 0.460552 0.322842 B\n0.469413 0.192727 0.298117 Sb\n0.030587 0.192727 0.798117 Sb\n0.969413 0.807273 0.201883 Sb\n0.530587 0.807273 0.701883 Sb\n0.787174 0.617143 0.814972 O\n0.294457 0.584335 0.788794 O\n0.439866 0.659099 0.553407 O\n0.939866 0.340901 0.946593 O\n0.794457 0.415665 0.711206 O\n0.724176 0.990169 0.485747 O\n0.432220 0.205127 0.063379 O\n0.287174 0.382857 0.685028 O\n0.830085 0.061854 0.240990 O\n0.330085 0.938146 0.259010 O\n0.932220 0.794873 0.436621 O\n0.224176 0.009831 0.014253 O\n0.775824 0.990169 0.985747 O\n0.067780 0.205127 0.563379 O\n0.669915 0.061854 0.740990 O\n0.169915 0.938146 0.759010 O\n0.712826 0.617143 0.314972 O\n0.567780 0.794873 0.936621 O\n0.275824 0.009831 0.514253 O\n0.205543 0.584335 0.288794 O\n0.060134 0.659099 0.053407 O\n0.560134 0.340901 0.446593 O\n0.705543 0.415665 0.211206 O\n0.212826 0.382857 0.185028 O\n",
"nsites": 48,
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"elements": [
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"volume": 523.833419331998,
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"formula_full": "Li12 B8 Sb4 O24",
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"updated_at": "2021-11-28T01:34:46.641000Z",
"spacegroup": 14
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{
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"created_at": "2022-09-04T14:40:57.559810Z",
"structure_string": "K4 Si4 H12\n1.0\n5.421335 0.000000 0.000000\n0.000000 6.899657 0.000000\n0.000000 0.000000 8.890044\nK Si H\n4 4 12\ndirect\n0.250000 0.344424 0.684527 K\n0.750000 0.655576 0.315473 K\n0.750000 0.844424 0.815473 K\n0.250000 0.155576 0.184527 K\n0.250000 0.850204 0.548512 Si\n0.750000 0.149796 0.451488 Si\n0.750000 0.350204 0.951488 Si\n0.250000 0.649796 0.048512 Si\n0.956960 0.300166 0.418505 H\n0.456960 0.699834 0.581495 H\n0.043040 0.800166 0.081495 H\n0.543040 0.199834 0.918505 H\n0.043040 0.699834 0.581495 H\n0.543040 0.300166 0.418505 H\n0.956960 0.199834 0.918505 H\n0.456960 0.800166 0.081495 H\n0.250000 0.692732 0.878193 H\n0.750000 0.307268 0.121807 H\n0.750000 0.192732 0.621807 H\n0.250000 0.807268 0.378193 H\n",
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"volume": 332.5352249563117,
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"formula_full": "K4 Si4 H12",
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{
"id": "mp-1209810",
"created_at": "2022-09-04T14:39:40.596497Z",
"structure_string": "Ni4 Te4 O12\n1.0\n0.000000 0.000000 5.266890\n5.999317 0.000000 0.000000\n0.000000 7.582289 0.000000\nNi Te O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.514824 0.985539 0.250000 Te\n0.485176 0.014461 0.750000 Te\n0.014824 0.514461 0.750000 Te\n0.985176 0.485539 0.250000 Te\n0.157313 0.060876 0.250000 O\n0.842687 0.939124 0.750000 O\n0.657313 0.439124 0.750000 O\n0.342687 0.560876 0.250000 O\n0.645001 0.182920 0.064223 O\n0.354999 0.817080 0.935777 O\n0.145001 0.317080 0.935777 O\n0.354999 0.817080 0.564223 O\n0.854999 0.682920 0.064223 O\n0.645001 0.182920 0.435777 O\n0.854999 0.682920 0.435777 O\n0.145001 0.317080 0.564223 O\n",
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