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{
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{
"id": "mp-8719",
"created_at": "2022-09-04T14:48:24.133936Z",
"structure_string": "K4 Mn2 Te4\n1.0\n-3.503021 3.749835 7.153617\n3.503021 -3.749835 7.153617\n3.503021 3.749835 -7.153617\nK Mn Te\n4 2 4\ndirect\n0.465328 0.142646 0.322682 K\n0.534672 0.857354 0.677318 K\n0.180036 0.357354 0.822682 K\n0.819964 0.642646 0.177318 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.089823 0.892426 0.197398 Te\n0.910177 0.107574 0.802602 Te\n0.304972 0.607574 0.697398 Te\n0.695028 0.392426 0.302602 Te\n",
"nsites": 10,
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{
"id": "mp-1194736",
"created_at": "2022-09-04T14:48:31.292441Z",
"structure_string": "Na10 Mn6 S8 O32 F8\n1.0\n-0.010283 -0.013886 9.106094\n6.341506 6.759796 -1.357578\n-7.035408 6.754993 0.256764\nNa Mn S O F\n10 6 8 32 8\ndirect\n0.000000 0.250000 0.750001 Na\n0.999999 0.750000 0.250000 Na\n0.018109 0.851308 0.886809 Na\n0.018110 0.351308 0.386809 Na\n0.981891 0.148693 0.113190 Na\n0.981890 0.648691 0.613188 Na\n0.339361 0.377156 0.116905 Na\n0.339364 0.877152 0.616904 Na\n0.660636 0.622846 0.883093 Na\n0.660637 0.122847 0.383094 Na\n0.000043 0.499961 0.000021 Mn\n0.357011 0.283738 0.555734 Mn\n0.642980 0.716258 0.444274 Mn\n0.999997 0.000034 0.499964 Mn\n0.357022 0.783743 0.055731 Mn\n0.642986 0.216245 0.944291 Mn\n0.298184 0.588954 0.366296 S\n0.298186 0.088954 0.866290 S\n0.701814 0.411045 0.633704 S\n0.701814 0.911046 0.133709 S\n0.280621 0.546533 0.798714 S\n0.280621 0.046546 0.298721 S\n0.719373 0.453461 0.201289 S\n0.719376 0.953456 0.701279 S\n0.217487 0.661984 0.729660 O\n0.217490 0.161977 0.229662 O\n0.782512 0.338019 0.270337 O\n0.782510 0.838024 0.770337 O\n0.315152 0.434558 0.392935 O\n0.315156 0.934551 0.892944 O\n0.684847 0.565443 0.607064 O\n0.684844 0.065450 0.107056 O\n0.337142 0.618326 0.218335 O\n0.337142 0.118318 0.718340 O\n0.662859 0.381674 0.781666 O\n0.662858 0.881683 0.281660 O\n0.599500 0.811706 0.047484 O\n0.599507 0.311701 0.547486 O\n0.400497 0.188295 0.952515 O\n0.400491 0.688300 0.452515 O\n0.349724 0.453776 0.704118 O\n0.349729 0.953762 0.204104 O\n0.650275 0.546225 0.295881 O\n0.650270 0.046238 0.795894 O\n0.154446 0.445505 0.873522 O\n0.154448 0.945497 0.373519 O\n0.845547 0.554502 0.126482 O\n0.845550 0.054504 0.626482 O\n0.388944 0.605552 0.904137 O\n0.388944 0.105543 0.404132 O\n0.611057 0.394450 0.095860 O\n0.611055 0.894458 0.595866 O\n0.141324 0.107808 0.898403 O\n0.141323 0.607814 0.398404 O\n0.858676 0.892192 0.101596 O\n0.858676 0.392187 0.601597 O\n0.918552 0.601265 0.859343 F\n0.918555 0.101257 0.359350 F\n0.081439 0.398744 0.140647 F\n0.081448 0.898737 0.640657 F\n0.121597 0.709756 0.047482 F\n0.121587 0.209755 0.547485 F\n0.878401 0.290244 0.952517 F\n0.878411 0.790245 0.452515 F\n",
"nsites": 64,
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"elements": [
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"volume": 822.9209401617356,
"volume_molar": 7.7433527125086075,
"formula_full": "Na10 Mn6 S8 O32 F8",
"formula_reduced": "Na5Mn3S4(O4F)4",
"formula_anonymous": "A3B4C4D5E16",
"energy": -421.80205782,
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"updated_at": "2021-11-28T01:39:57.731000Z",
"spacegroup": 2
},
{
"id": "mp-1521941",
"created_at": "2022-09-04T14:48:28.003057Z",
"structure_string": "Na1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.080883 -4.080883\n4.080883 -0.000000 -4.080883\n4.080883 -4.080883 0.000000\nNa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.746291 0.253709 0.253709 O\n0.253709 0.746291 0.746291 O\n0.746291 0.253709 0.746291 O\n0.253709 0.746291 0.253709 O\n0.746291 0.746291 0.253709 O\n0.253709 0.253709 0.746291 O\n",
"nsites": 10,
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"density": 5.8396508786500645,
"density_atomic": 0.07357115489365618,
"volume": 135.92283571536365,
"volume_molar": 8.185464491762753,
"formula_full": "Na1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "NaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.77364985,
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"updated_at": "2021-11-28T01:39:19.727000Z",
"spacegroup": 216
},
{
"id": "mp-9348",
"created_at": "2022-09-04T14:48:28.021094Z",
"structure_string": "K1 Rb2 Sc1 F6\n1.0\n-3.208500 3.208500 4.646601\n3.208500 -3.208500 4.646601\n3.208500 3.208500 -4.646601\nK Rb Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.159696 0.275281 0.434976 F\n0.724719 0.159696 0.884415 F\n0.275281 0.840304 0.115585 F\n0.840304 0.724719 0.565024 F\n0.779771 0.779771 0.000000 F\n0.220229 0.220229 0.000000 F\n",
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"elements": [
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],
"chemical_system": "F-K-Rb-Sc",
"density": 3.202231578640669,
"density_atomic": 0.05226374664203246,
"volume": 191.33722020528901,
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"formula_full": "K1 Rb2 Sc1 F6",
"formula_reduced": "KRb2ScF6",
"formula_anonymous": "ABC2D6",
"energy": -56.57269792,
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"spacegroup": 87
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{
"id": "mp-557756",
"created_at": "2022-09-04T14:48:23.916029Z",
"structure_string": "Li16 Zn4 P8 O32\n1.0\n10.404283 0.000000 0.000000\n0.000000 8.209267 0.000000\n0.000000 2.078106 7.955298\nLi Zn P O\n16 4 8 32\ndirect\n0.072943 0.272313 0.477967 Li\n0.651294 0.150987 0.850471 Li\n0.151294 0.349013 0.149529 Li\n0.927057 0.727687 0.522033 Li\n0.427057 0.772313 0.477967 Li\n0.348706 0.849013 0.149529 Li\n0.164459 0.599343 0.398290 Li\n0.837945 0.157434 0.345325 Li\n0.572943 0.227687 0.522033 Li\n0.848706 0.650987 0.850471 Li\n0.337945 0.342566 0.654675 Li\n0.662055 0.657434 0.345325 Li\n0.835541 0.400657 0.601710 Li\n0.162055 0.842566 0.654675 Li\n0.664459 0.900657 0.601710 Li\n0.335541 0.099343 0.398290 Li\n0.843294 0.908708 0.092214 Zn\n0.656706 0.408708 0.092214 Zn\n0.156706 0.091292 0.907786 Zn\n0.343294 0.591292 0.907786 Zn\n0.093271 0.465678 0.767568 P\n0.906729 0.534322 0.232432 P\n0.908528 0.026695 0.711152 P\n0.408528 0.473305 0.288848 P\n0.406729 0.965678 0.767568 P\n0.591472 0.526695 0.711152 P\n0.091472 0.973305 0.288848 P\n0.593271 0.034322 0.232432 P\n0.655269 0.087725 0.383336 O\n0.349964 0.628313 0.337616 O\n0.053541 0.991192 0.755652 O\n0.946459 0.008808 0.244348 O\n0.155269 0.412275 0.616664 O\n0.849964 0.871687 0.662384 O\n0.330332 0.115832 0.804834 O\n0.600971 0.686839 0.562863 O\n0.650036 0.371687 0.662384 O\n0.896936 0.684556 0.071737 O\n0.952709 0.521799 0.725424 O\n0.103064 0.315444 0.928263 O\n0.547291 0.021799 0.725424 O\n0.344731 0.912275 0.616664 O\n0.452709 0.978201 0.274576 O\n0.844731 0.587725 0.383336 O\n0.666853 0.560600 0.863648 O\n0.169668 0.615832 0.804834 O\n0.669668 0.884168 0.195166 O\n0.166853 0.939400 0.136352 O\n0.830332 0.384168 0.195166 O\n0.446459 0.491192 0.755652 O\n0.100971 0.813161 0.437137 O\n0.833147 0.060600 0.863648 O\n0.047291 0.478201 0.274576 O\n0.396936 0.815444 0.928263 O\n0.333147 0.439400 0.136352 O\n0.553541 0.508808 0.244348 O\n0.603064 0.184556 0.071737 O\n0.150036 0.128313 0.337616 O\n0.899029 0.186839 0.562863 O\n0.399029 0.313161 0.437137 O\n",
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"spacegroup": 14
},
{
"id": "mp-1111207",
"created_at": "2022-09-04T14:48:24.753914Z",
"structure_string": "K2 Rb1 Sc1 Cl6\n1.0\n0.000000 5.581160 5.581160\n5.581160 0.000000 5.581160\n5.581160 5.581160 0.000000\nK Rb Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.776625 0.223375 0.223375 Cl\n0.223375 0.223375 0.776625 Cl\n0.223375 0.776625 0.776625 Cl\n0.223375 0.776625 0.223375 Cl\n0.776625 0.223375 0.776625 Cl\n0.776625 0.776625 0.223375 Cl\n",
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"elements": [
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],
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"formula_full": "K2 Rb1 Sc1 Cl6",
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},
{
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"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 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H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
}
]
}