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{
"id": "mp-1234423",
"created_at": "2022-09-04T14:39:31.174464Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.309153 0.095959 -2.658465\n-0.585141 7.682777 -1.626364\n-0.117258 -0.193759 10.610052\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827042 0.133881 0.764733 K\n0.258896 0.895511 0.215693 K\n0.631381 0.783350 0.844240 Mg\n0.661957 0.323230 0.339055 Fe\n0.270673 0.669476 0.642112 Fe\n0.496052 0.489760 0.008862 Fe\n0.008089 0.004158 0.484093 Fe\n0.693404 0.736193 0.531993 P\n0.348595 0.264500 0.486162 P\n0.307212 0.082488 0.815641 P\n0.689666 0.915425 0.175186 P\n0.055425 0.600102 0.848699 P\n0.926061 0.406105 0.163862 P\n0.729338 0.549551 0.479088 O\n0.291472 0.443814 0.531324 O\n0.820568 0.879913 0.530298 O\n0.195603 0.118362 0.433676 O\n0.598678 0.082068 0.205363 O\n0.402685 0.913549 0.784171 O\n0.442580 0.237263 0.893494 O\n0.555634 0.756450 0.112965 O\n0.879059 0.898439 0.277213 O\n0.142296 0.107064 0.691619 O\n0.878620 0.361341 0.277560 O\n0.085229 0.671868 0.739911 O\n0.787928 0.465288 0.046293 O\n0.200231 0.540688 0.960743 O\n0.451503 0.248261 0.386608 O\n0.668707 0.772243 0.671953 O\n0.846514 0.203739 0.478192 F\n0.154456 0.802133 0.494622 F\n0.506478 0.425276 0.194066 F\n0.486818 0.585011 0.826797 F\n0.744750 0.935245 0.035778 F\n0.210099 0.046140 0.919772 F\n0.886561 0.459432 0.776886 F\n0.101168 0.537380 0.229019 F\n0.495832 0.219885 0.623095 F\n0.495903 0.765582 0.425739 F\n0.015358 0.242566 0.099183 F\n0.947913 0.743937 0.922992 F\n",
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"elements": [
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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"energy": -282.27726416,
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"spacegroup": 1
},
{
"id": "mp-1195907",
"created_at": "2022-09-04T14:39:05.186546Z",
"structure_string": "Nd16 Ga4 Sb4 S36\n1.0\n7.144419 -7.254027 0.000000\n7.144419 7.254027 0.000000\n0.000000 0.000000 13.856138\nNd Ga Sb S\n16 4 4 36\ndirect\n0.090943 0.126886 0.185022 Nd\n0.873114 0.909057 0.814978 Nd\n0.590943 0.626886 0.314978 Nd\n0.373114 0.409057 0.685022 Nd\n0.322584 0.333705 0.398836 Nd\n0.666295 0.677416 0.601164 Nd\n0.822584 0.833705 0.101164 Nd\n0.166295 0.177416 0.898836 Nd\n0.044093 0.624448 0.320293 Nd\n0.375552 0.955907 0.679707 Nd\n0.544093 0.124448 0.179707 Nd\n0.875552 0.455907 0.820293 Nd\n0.324930 0.450640 0.104046 Nd\n0.549360 0.675070 0.895954 Nd\n0.824930 0.950640 0.395954 Nd\n0.049360 0.175070 0.604046 Nd\n0.825105 0.383298 0.092937 Ga\n0.616702 0.174895 0.907063 Ga\n0.325105 0.883298 0.407063 Ga\n0.116702 0.674895 0.592937 Ga\n0.830942 0.324265 0.387080 Sb\n0.675735 0.169058 0.612920 Sb\n0.330942 0.824265 0.112920 Sb\n0.175735 0.669058 0.887080 Sb\n0.012847 0.165362 0.399811 S\n0.834638 0.987153 0.600189 S\n0.512847 0.665362 0.100189 S\n0.334638 0.487153 0.899811 S\n0.147338 0.667751 0.079298 S\n0.332249 0.852662 0.920702 S\n0.647338 0.167751 0.420702 S\n0.832249 0.352662 0.579298 S\n0.818324 0.207623 0.200213 S\n0.792377 0.181676 0.799787 S\n0.318324 0.707623 0.299787 S\n0.292377 0.681676 0.700213 S\n0.821638 0.570086 0.189932 S\n0.429914 0.178362 0.810068 S\n0.321638 0.070086 0.310068 S\n0.929914 0.678362 0.689932 S\n0.132625 0.867375 0.500000 S\n0.632625 0.367375 0.000000 S\n0.121705 0.490539 0.496670 S\n0.509461 0.878295 0.503330 S\n0.621705 0.990539 0.003330 S\n0.009461 0.378295 0.996670 S\n0.815425 0.680004 0.431706 S\n0.319996 0.184575 0.568294 S\n0.315425 0.180004 0.068294 S\n0.819996 0.684575 0.931706 S\n0.003743 0.880784 0.250156 S\n0.119216 0.996257 0.749844 S\n0.503743 0.380784 0.249844 S\n0.619216 0.496257 0.750156 S\n0.499602 0.500398 0.500000 S\n0.999602 0.000398 0.000000 S\n0.141629 0.389262 0.247657 S\n0.610738 0.858371 0.752343 S\n0.641629 0.889262 0.252343 S\n0.110738 0.358371 0.747657 S\n",
"nsites": 60,
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"elements": [
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"Ga",
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"S"
],
"chemical_system": "Ga-Nd-S-Sb",
"density": 4.888555916683421,
"density_atomic": 0.04177658829061463,
"volume": 1436.2111042341714,
"volume_molar": 14.415109051288688,
"formula_full": "Nd16 Ga4 Sb4 S36",
"formula_reduced": "Nd4GaSbS9",
"formula_anonymous": "ABC4D9",
"energy": -364.20326508,
"energy_per_atom": -6.070054418,
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"updated_at": "2021-11-28T01:34:23.721000Z",
"spacegroup": 41
},
{
"id": "mp-603609",
"created_at": "2022-09-04T14:39:27.047224Z",
"structure_string": "Al2 H40 Ru2 Cl12 O20\n1.0\n11.564781 0.000000 0.000000\n0.000000 7.102691 0.000000\n0.000000 6.676773 10.468251\nAl H Ru Cl O\n2 40 2 12 20\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.863782 0.243817 0.812753 H\n0.328587 0.961431 0.885496 H\n0.157216 0.301373 0.207910 H\n0.801653 0.825752 0.102209 H\n0.842784 0.698627 0.792090 H\n0.549974 0.773909 0.396920 H\n0.905311 0.650338 0.185822 H\n0.657216 0.698627 0.292090 H\n0.950026 0.773909 0.896920 H\n0.611635 0.879084 0.079701 H\n0.450026 0.226091 0.603080 H\n0.405311 0.349662 0.314178 H\n0.037411 0.980398 0.801354 H\n0.285792 0.409291 0.570703 H\n0.388365 0.120916 0.920299 H\n0.870733 0.347514 0.902301 H\n0.462589 0.980398 0.301354 H\n0.301653 0.174248 0.397791 H\n0.962589 0.019602 0.198646 H\n0.714208 0.590709 0.429297 H\n0.136218 0.756183 0.187247 H\n0.636218 0.243817 0.312753 H\n0.342784 0.301373 0.707910 H\n0.828587 0.038569 0.614504 H\n0.171413 0.961431 0.385496 H\n0.214208 0.409291 0.070703 H\n0.049974 0.226091 0.103080 H\n0.785792 0.590709 0.929297 H\n0.370733 0.652486 0.597699 H\n0.094689 0.349662 0.814178 H\n0.629267 0.347514 0.402301 H\n0.537411 0.019602 0.698646 H\n0.671413 0.038569 0.114504 H\n0.111635 0.120916 0.420299 H\n0.129267 0.652486 0.097699 H\n0.888365 0.879084 0.579701 H\n0.198347 0.174248 0.897791 H\n0.363782 0.756183 0.687247 H\n0.698347 0.825752 0.602209 H\n0.594689 0.650338 0.685822 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.565616 0.379846 0.865200 Cl\n0.170696 0.661936 0.373620 Cl\n0.065616 0.620154 0.634800 Cl\n0.603743 0.840272 0.877444 Cl\n0.103743 0.159728 0.622556 Cl\n0.829304 0.338064 0.626380 Cl\n0.434384 0.620154 0.134800 Cl\n0.934384 0.379846 0.365200 Cl\n0.670696 0.338064 0.126380 Cl\n0.396257 0.159728 0.122556 Cl\n0.896257 0.840272 0.377444 Cl\n0.329304 0.661936 0.873620 Cl\n0.826336 0.885053 0.631985 O\n0.617860 0.208683 0.400161 O\n0.114988 0.216198 0.900580 O\n0.640810 0.598605 0.386229 O\n0.326336 0.114947 0.868015 O\n0.673664 0.885053 0.131985 O\n0.504154 0.108979 0.610063 O\n0.117860 0.791317 0.099839 O\n0.140810 0.401395 0.113771 O\n0.385012 0.216198 0.400580 O\n0.495846 0.891021 0.389937 O\n0.995846 0.108979 0.110063 O\n0.614988 0.783802 0.599420 O\n0.885012 0.783802 0.099420 O\n0.004154 0.891021 0.889937 O\n0.859190 0.598605 0.886229 O\n0.882140 0.208683 0.900161 O\n0.382140 0.791317 0.599839 O\n0.173664 0.114947 0.368015 O\n0.359190 0.401395 0.613771 O\n",
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],
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"density_atomic": 0.08838511487237574,
"volume": 859.8732955174714,
"volume_molar": 6.813523712330645,
"formula_full": "Al2 H40 Ru2 Cl12 O20",
"formula_reduced": "AlH20Ru(Cl3O5)2",
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"energy": -386.2548312200001,
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"updated_at": "2021-11-28T01:34:23.725000Z",
"spacegroup": 14
},
{
"id": "mp-1427168",
"created_at": "2022-09-04T14:39:47.752662Z",
"structure_string": "Mo2 Cl10\n1.0\n6.468354 0.000000 0.000000\n-3.130598 6.207553 0.000000\n-0.220754 -3.695451 8.745751\nMo Cl\n2 10\ndirect\n0.391017 0.000658 0.714265 Mo\n0.608983 0.999342 0.285735 Mo\n0.772393 0.221583 0.461509 Cl\n0.759108 0.782005 0.354251 Cl\n0.227607 0.778417 0.538491 Cl\n0.595682 0.234431 0.835057 Cl\n0.240892 0.217995 0.645749 Cl\n0.404318 0.765569 0.164943 Cl\n0.977401 0.229315 0.077456 Cl\n0.554853 0.774443 0.737955 Cl\n0.445147 0.225557 0.262045 Cl\n0.022599 0.770685 0.922544 Cl\n",
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"elements": [
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],
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"density": 2.583785232779673,
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"volume": 351.1650813193873,
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"formula_full": "Mo2 Cl10",
"formula_reduced": "MoCl5",
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"energy": -13.93992711,
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},
{
"id": "mp-568207",
"created_at": "2022-09-04T14:39:13.213733Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n7.976068 -2.442038 0.000000\n7.976068 2.442038 0.000000\n7.228387 0.000000 4.163127\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855540 0.855540 0.855540 Mg\n0.144460 0.144460 0.144460 Mg\n0.413565 0.917164 0.413565 Ni\n0.586435 0.586435 0.082836 Ni\n0.666646 0.666646 0.666646 Ni\n0.917164 0.413565 0.413565 Ni\n0.082836 0.586435 0.586435 Ni\n0.333354 0.333354 0.333354 Ni\n0.500000 0.500000 0.500000 Ni\n0.413565 0.413565 0.917164 Ni\n0.586435 0.082836 0.586435 Ni\n",
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"formula_full": "Nd1 Mg2 Ni9",
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{
"id": "mp-504468",
"created_at": "2022-09-04T14:39:26.871075Z",
"structure_string": "Bi12 Ru12 O44\n1.0\n9.401694 0.000000 0.000000\n0.000000 9.401694 0.000000\n0.000000 0.000000 9.401694\nBi Ru O\n12 12 44\ndirect\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.133785 0.133785 0.133785 Bi\n0.866215 0.866215 0.133785 Bi\n0.133785 0.866215 0.866215 Bi\n0.866215 0.133785 0.866215 Bi\n0.366215 0.366215 0.366215 Bi\n0.633785 0.633785 0.366215 Bi\n0.366215 0.633785 0.633785 Bi\n0.633785 0.366215 0.633785 Bi\n0.136335 0.500000 0.000000 Ru\n0.000000 0.136335 0.500000 Ru\n0.500000 0.000000 0.136335 Ru\n0.000000 0.863665 0.500000 Ru\n0.500000 0.000000 0.863665 Ru\n0.863665 0.500000 0.000000 Ru\n0.363665 0.000000 0.500000 Ru\n0.500000 0.363665 0.000000 Ru\n0.000000 0.500000 0.363665 Ru\n0.500000 0.636335 0.000000 Ru\n0.000000 0.500000 0.636335 Ru\n0.636335 0.000000 0.500000 Ru\n0.338982 0.000000 0.000000 O\n0.000000 0.338982 0.000000 O\n0.000000 0.000000 0.338982 O\n0.000000 0.661018 0.000000 O\n0.000000 0.000000 0.661018 O\n0.661018 0.000000 0.000000 O\n0.161018 0.500000 0.500000 O\n0.500000 0.161018 0.500000 O\n0.500000 0.500000 0.161018 O\n0.500000 0.838982 0.500000 O\n0.500000 0.500000 0.838982 O\n0.838982 0.500000 0.500000 O\n0.896807 0.896807 0.896807 O\n0.103193 0.103193 0.896807 O\n0.896807 0.103193 0.103193 O\n0.103193 0.896807 0.103193 O\n0.603193 0.603193 0.603193 O\n0.396807 0.396807 0.603193 O\n0.603193 0.396807 0.396807 O\n0.396807 0.603193 0.396807 O\n0.349351 0.993392 0.285838 O\n0.285838 0.349351 0.993392 O\n0.993392 0.285838 0.349351 O\n0.006608 0.714162 0.349351 O\n0.285838 0.650649 0.006608 O\n0.006608 0.285838 0.650649 O\n0.714162 0.650649 0.993392 O\n0.714162 0.349351 0.006608 O\n0.993392 0.714162 0.650649 O\n0.349351 0.006608 0.714162 O\n0.650649 0.993392 0.714162 O\n0.650649 0.006608 0.285838 O\n0.150649 0.506608 0.214162 O\n0.214162 0.150649 0.506608 O\n0.506608 0.214162 0.150649 O\n0.493392 0.785838 0.150649 O\n0.214162 0.849351 0.493392 O\n0.493392 0.214162 0.849351 O\n0.785838 0.849351 0.506608 O\n0.785838 0.150649 0.493392 O\n0.506608 0.785838 0.849351 O\n0.150649 0.493392 0.785838 O\n0.849351 0.506608 0.785838 O\n0.849351 0.493392 0.214162 O\n",
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"volume": 831.0331264485966,
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"formula_full": "Bi12 Ru12 O44",
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},
{
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{
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{
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{
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{
"id": "mp-1222932",
"created_at": "2022-09-04T14:39:25.634746Z",
"structure_string": "Li7 Ho3 Mo8 O32\n1.0\n6.826064 0.000000 0.000000\n2.589617 9.640722 0.000000\n1.154857 4.187780 9.859152\nLi Ho Mo O\n7 3 8 32\ndirect\n0.501421 0.500014 0.501516 Li\n0.999971 0.000752 0.500210 Li\n0.439430 0.150901 0.632212 Li\n0.935976 0.645935 0.637741 Li\n0.058726 0.349425 0.368494 Li\n0.560470 0.849854 0.368276 Li\n0.766892 0.455725 0.934158 Li\n0.271852 0.955315 0.938568 Ho\n0.726869 0.048694 0.058419 Ho\n0.231309 0.543289 0.056428 Ho\n0.385746 0.766949 0.702210 Mo\n0.885506 0.269580 0.702093 Mo\n0.115564 0.730870 0.298658 Mo\n0.614834 0.232203 0.298562 Mo\n0.345895 0.356565 0.819912 Mo\n0.841890 0.858300 0.821351 Mo\n0.155061 0.144431 0.177546 Mo\n0.658614 0.642404 0.177051 Mo\n0.588767 0.288943 0.908447 O\n0.088395 0.793886 0.912544 O\n0.913528 0.199647 0.093423 O\n0.410510 0.707098 0.087123 O\n0.637176 0.301600 0.640086 O\n0.136326 0.802260 0.640953 O\n0.863530 0.200148 0.359040 O\n0.362740 0.699386 0.359639 O\n0.055125 0.260748 0.567862 O\n0.557685 0.760870 0.568217 O\n0.445121 0.235536 0.433432 O\n0.944928 0.736611 0.432388 O\n0.437312 0.598263 0.860244 O\n0.945559 0.094087 0.864788 O\n0.054579 0.901967 0.136874 O\n0.549095 0.405549 0.145172 O\n0.295060 0.198894 0.794687 O\n0.793844 0.705328 0.795851 O\n0.201144 0.301100 0.205219 O\n0.701232 0.800722 0.204153 O\n0.318151 0.511142 0.660476 O\n0.816730 0.010630 0.661343 O\n0.180229 0.990809 0.336999 O\n0.685187 0.491591 0.338280 O\n0.642475 0.922439 0.929710 O\n0.158475 0.415661 0.931783 O\n0.860374 0.586847 0.073319 O\n0.353741 0.077505 0.070640 O\n0.385912 0.934199 0.734859 O\n0.891586 0.434944 0.726702 O\n0.116970 0.564186 0.267794 O\n0.612488 0.066199 0.264549 O\n",
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}