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{
"id": "mp-1198077",
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"structure_string": "Te48 W16 Cl64 O16\n1.0\n-8.463275 0.000000 4.189122\n0.000000 -16.966842 0.000000\n16.852315 0.000000 22.431304\nTe W Cl O\n48 16 64 16\ndirect\n0.616168 0.098079 0.819794 Te\n0.383832 0.598079 0.680206 Te\n0.383832 0.901921 0.180206 Te\n0.616168 0.401921 0.319794 Te\n0.829413 0.000141 0.800340 Te\n0.170587 0.500141 0.699660 Te\n0.170587 0.999859 0.199660 Te\n0.829413 0.499859 0.300340 Te\n0.000909 0.996310 0.891052 Te\n0.999091 0.496310 0.608948 Te\n0.999091 0.003690 0.108948 Te\n0.000909 0.503690 0.391052 Te\n0.842746 0.093145 0.939942 Te\n0.157254 0.593145 0.560058 Te\n0.157254 0.906855 0.060058 Te\n0.842746 0.406855 0.439942 Te\n0.721569 0.946277 0.939270 Te\n0.278431 0.446277 0.560730 Te\n0.278431 0.053723 0.060730 Te\n0.721569 0.553723 0.439270 Te\n0.548429 0.950360 0.848476 Te\n0.451571 0.450360 0.651524 Te\n0.451571 0.049640 0.151524 Te\n0.548429 0.549640 0.348476 Te\n0.253607 0.978067 0.538766 Te\n0.746393 0.478067 0.961234 Te\n0.746393 0.021933 0.461234 Te\n0.253607 0.521933 0.038766 Te\n0.152935 0.110882 0.577334 Te\n0.847065 0.610882 0.922666 Te\n0.847065 0.889118 0.422666 Te\n0.152935 0.389118 0.077334 Te\n0.326692 0.107472 0.667868 Te\n0.673308 0.607472 0.832132 Te\n0.673308 0.892528 0.332132 Te\n0.326692 0.392528 0.167868 Te\n0.489070 0.977356 0.655643 Te\n0.510930 0.477356 0.844357 Te\n0.510930 0.022644 0.344357 Te\n0.489070 0.522644 0.155643 Te\n0.241350 0.925943 0.683614 Te\n0.758650 0.425943 0.816386 Te\n0.758650 0.074057 0.316386 Te\n0.241350 0.574057 0.183614 Te\n0.063211 0.922148 0.593571 Te\n0.936789 0.422148 0.906429 Te\n0.936789 0.077852 0.406429 Te\n0.063211 0.577852 0.093571 Te\n0.351255 0.750605 0.439807 W\n0.648745 0.250605 0.060193 W\n0.648745 0.249395 0.560193 W\n0.351255 0.749395 0.939807 W\n0.616967 0.752299 0.561512 W\n0.383033 0.252299 0.938488 W\n0.383033 0.247701 0.438488 W\n0.616967 0.747701 0.061512 W\n0.842228 0.750802 0.690632 W\n0.157772 0.250802 0.809368 W\n0.157772 0.249198 0.309368 W\n0.842228 0.749198 0.190632 W\n0.101399 0.747890 0.814156 W\n0.898601 0.247890 0.685844 W\n0.898601 0.252110 0.185844 W\n0.101399 0.752110 0.314156 W\n0.316264 0.611756 0.451326 Cl\n0.683736 0.111756 0.048674 Cl\n0.683736 0.388244 0.548674 Cl\n0.316264 0.888244 0.951326 Cl\n0.160566 0.778218 0.482644 Cl\n0.839434 0.278218 0.017356 Cl\n0.839434 0.221782 0.517356 Cl\n0.160566 0.721782 0.982644 Cl\n0.388735 0.889804 0.431536 Cl\n0.611265 0.389804 0.068464 Cl\n0.611265 0.110196 0.568464 Cl\n0.388735 0.610196 0.931536 Cl\n0.550510 0.718907 0.398247 Cl\n0.449490 0.218907 0.101753 Cl\n0.449490 0.281093 0.601753 Cl\n0.550510 0.781093 0.898247 Cl\n0.586473 0.612773 0.568618 Cl\n0.413527 0.112773 0.931382 Cl\n0.413527 0.387227 0.431382 Cl\n0.586473 0.887227 0.068618 Cl\n0.410405 0.778954 0.598335 Cl\n0.589595 0.278954 0.901665 Cl\n0.589595 0.221046 0.401665 Cl\n0.410405 0.721046 0.098335 Cl\n0.660204 0.892079 0.555591 Cl\n0.339796 0.392079 0.944409 Cl\n0.339796 0.107921 0.444409 Cl\n0.660204 0.607921 0.055591 Cl\n0.828196 0.728186 0.527294 Cl\n0.171804 0.228186 0.972706 Cl\n0.171804 0.271814 0.472706 Cl\n0.828196 0.771814 0.027294 Cl\n0.791535 0.614583 0.700306 Cl\n0.208465 0.114583 0.799694 Cl\n0.208465 0.385417 0.299694 Cl\n0.791535 0.885417 0.200306 Cl\n0.639826 0.783172 0.727451 Cl\n0.360174 0.283172 0.772549 Cl\n0.360174 0.216828 0.272549 Cl\n0.639826 0.716828 0.227451 Cl\n0.891142 0.892169 0.684736 Cl\n0.108858 0.392169 0.815264 Cl\n0.108858 0.107831 0.315264 Cl\n0.891142 0.607831 0.184736 Cl\n0.052127 0.721815 0.656100 Cl\n0.947873 0.221815 0.843900 Cl\n0.947873 0.278185 0.343900 Cl\n0.052127 0.778185 0.156100 Cl\n0.079502 0.609040 0.819697 Cl\n0.920498 0.109040 0.680303 Cl\n0.920498 0.390960 0.180303 Cl\n0.079502 0.890960 0.319697 Cl\n0.896529 0.766471 0.855023 Cl\n0.103471 0.266471 0.644977 Cl\n0.103471 0.233529 0.144977 Cl\n0.896529 0.733529 0.355023 Cl\n0.134155 0.891596 0.810167 Cl\n0.865845 0.391596 0.689833 Cl\n0.865845 0.108404 0.189833 Cl\n0.134155 0.608404 0.310167 Cl\n0.306735 0.731774 0.776630 Cl\n0.693265 0.231774 0.723370 Cl\n0.693265 0.268226 0.223370 Cl\n0.306735 0.768226 0.276630 Cl\n0.224851 0.748734 0.378100 O\n0.775149 0.248734 0.121900 O\n0.775149 0.251266 0.621900 O\n0.224851 0.751266 0.878100 O\n0.492111 0.752208 0.499341 O\n0.507889 0.252208 0.000659 O\n0.507889 0.247792 0.500659 O\n0.492111 0.747792 0.999341 O\n0.731445 0.753509 0.627029 O\n0.268555 0.253509 0.872971 O\n0.268555 0.246491 0.372971 O\n0.731445 0.746491 0.127029 O\n0.971228 0.752102 0.754101 O\n0.028772 0.252102 0.745899 O\n0.028772 0.247898 0.245899 O\n0.971228 0.747898 0.254101 O\n",
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"elements": [
"Te",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-Te-W",
"density": 4.355838861574178,
"density_atomic": 0.032587868951883585,
"volume": 4418.82223758227,
"volume_molar": 18.479701047318468,
"formula_full": "Te48 W16 Cl64 O16",
"formula_reduced": "Te3WCl4O",
"formula_anonymous": "ABC3D4",
"energy": -699.02636478,
"energy_per_atom": -4.854349755416667,
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"energy_uncorrected": -577.73036478,
"band_gap": 1.1313,
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"is_magnetic": true,
"total_magnetization": 15.9999742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.419000Z",
"spacegroup": 14
},
{
"id": "mp-1207356",
"created_at": "2022-09-04T14:48:22.892212Z",
"structure_string": "Rb1 Tm3 O6\n1.0\n6.030232 -7.359416 0.000000\n6.030232 7.359416 0.000000\n0.000000 0.000000 49.783382\nRb Tm O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.231065 O\n0.000000 0.000000 0.768935 O\n0.298232 0.014308 0.000000 O\n0.701768 0.985692 0.000000 O\n0.014308 0.298232 0.000000 O\n0.985692 0.701768 0.000000 O\n",
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"elements": [
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"chemical_system": "O-Rb-Tm",
"density": 0.2586510056239053,
"density_atomic": 0.0022631233937584847,
"volume": 4418.672012131203,
"volume_molar": 266.0986482932653,
"formula_full": "Rb1 Tm3 O6",
"formula_reduced": "RbTm3O6",
"formula_anonymous": "AB3C6",
"energy": -44.881485940000005,
"energy_per_atom": -4.488148594,
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"updated_at": "2021-11-28T01:39:14.221000Z",
"spacegroup": 65
},
{
"id": "mp-569962",
"created_at": "2022-09-04T14:44:18.429849Z",
"structure_string": "Rb8 Tb40 C16 Br76\n1.0\n12.869340 0.000000 0.000000\n0.000000 14.584778 0.000000\n0.000000 0.000000 23.443451\nTb Rb C Br\n40 8 16 76\ndirect\n0.116385 0.312416 0.978916 Tb\n0.371986 0.586299 0.764652 Tb\n0.100778 0.312619 0.826608 Tb\n0.388188 0.316842 0.172409 Tb\n0.888188 0.683158 0.327591 Tb\n0.388188 0.816842 0.827591 Tb\n0.631294 0.914683 0.587836 Tb\n0.611812 0.183158 0.172409 Tb\n0.111812 0.816842 0.327591 Tb\n0.128014 0.586299 0.264652 Tb\n0.371986 0.086299 0.235348 Tb\n0.868706 0.414683 0.912164 Tb\n0.131294 0.585317 0.087836 Tb\n0.399222 0.312619 0.326608 Tb\n0.888188 0.183158 0.672409 Tb\n0.883615 0.687584 0.021084 Tb\n0.100778 0.812619 0.173392 Tb\n0.600778 0.687381 0.673392 Tb\n0.899222 0.187381 0.826608 Tb\n0.128014 0.086299 0.735348 Tb\n0.368706 0.585317 0.587836 Tb\n0.111812 0.316842 0.672409 Tb\n0.116385 0.812416 0.021084 Tb\n0.383615 0.312416 0.478916 Tb\n0.883615 0.187584 0.978916 Tb\n0.871986 0.413701 0.735348 Tb\n0.616385 0.187584 0.478916 Tb\n0.368706 0.085317 0.412164 Tb\n0.600778 0.187381 0.326608 Tb\n0.399222 0.812619 0.673392 Tb\n0.631294 0.414683 0.412164 Tb\n0.131294 0.085317 0.912164 Tb\n0.871986 0.913701 0.264652 Tb\n0.611812 0.683158 0.827591 Tb\n0.899222 0.687381 0.173392 Tb\n0.628014 0.413701 0.235348 Tb\n0.616385 0.687584 0.521084 Tb\n0.868706 0.914683 0.087836 Tb\n0.383615 0.812416 0.521084 Tb\n0.628014 0.913701 0.764652 Tb\n0.000000 0.750000 0.770872 Rb\n0.000000 0.250000 0.229128 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.250000 0.729128 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.750000 0.270872 Rb\n0.000000 0.000000 0.500000 Rb\n0.968914 0.790426 0.257346 C\n0.031086 0.209574 0.742654 C\n0.969074 0.290855 0.909075 C\n0.531086 0.790426 0.757346 C\n0.030926 0.709145 0.090925 C\n0.031086 0.709574 0.257346 C\n0.030926 0.209145 0.909075 C\n0.530926 0.290855 0.409075 C\n0.530926 0.790855 0.590925 C\n0.969074 0.790855 0.090925 C\n0.469074 0.709145 0.590925 C\n0.468914 0.209574 0.242654 C\n0.968914 0.290426 0.742654 C\n0.531086 0.290426 0.242654 C\n0.468914 0.709574 0.757346 C\n0.469074 0.209145 0.409075 C\n0.743463 0.601717 0.251037 Br\n0.263571 0.171233 0.658494 Br\n0.763608 0.834890 0.507782 Br\n0.756537 0.601717 0.751037 Br\n0.264454 0.658937 0.175051 Br\n0.263571 0.671233 0.341506 Br\n0.763571 0.328767 0.158494 Br\n0.507940 0.506021 0.845210 Br\n0.748188 0.594502 0.926593 Br\n0.736392 0.334890 0.992218 Br\n0.254355 0.404306 0.404139 Br\n0.251812 0.405498 0.073407 Br\n0.492060 0.493979 0.154790 Br\n0.736392 0.834890 0.007782 Br\n0.764454 0.341063 0.324949 Br\n0.992060 0.506021 0.345210 Br\n0.756537 0.101717 0.248963 Br\n0.492060 0.993979 0.845210 Br\n0.507940 0.006021 0.154790 Br\n0.735546 0.841063 0.175051 Br\n0.236392 0.665110 0.507782 Br\n0.000000 0.750000 0.926444 Br\n0.754355 0.595694 0.095861 Br\n0.236429 0.671233 0.841506 Br\n0.007940 0.993979 0.345210 Br\n0.500000 0.250000 0.573556 Br\n0.256537 0.898283 0.251037 Br\n0.754355 0.095694 0.904139 Br\n0.745645 0.595694 0.595861 Br\n0.000000 0.250000 0.073556 Br\n0.503868 0.502392 0.325167 Br\n0.736429 0.328767 0.658494 Br\n0.000000 0.750000 0.423131 Br\n0.264454 0.158937 0.824949 Br\n0.992060 0.006021 0.654790 Br\n0.743463 0.101717 0.748963 Br\n0.245645 0.404306 0.904139 Br\n0.500000 0.500000 0.500000 Br\n0.243463 0.898283 0.751037 Br\n0.236429 0.171233 0.158494 Br\n0.496132 0.497608 0.674833 Br\n0.248188 0.405498 0.573407 Br\n0.764454 0.841063 0.675051 Br\n0.751812 0.094502 0.573407 Br\n0.763571 0.828767 0.841506 Br\n0.003868 0.497608 0.174833 Br\n0.251812 0.905498 0.926593 Br\n0.235546 0.658937 0.675051 Br\n0.245645 0.904306 0.095861 Br\n0.236392 0.165110 0.492218 Br\n0.500000 0.250000 0.076869 Br\n0.000000 0.250000 0.576869 Br\n0.996132 0.502392 0.825167 Br\n0.256537 0.398283 0.748963 Br\n0.751812 0.594502 0.426593 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.750000 0.426444 Br\n0.000000 0.000000 0.000000 Br\n0.503868 0.002392 0.674833 Br\n0.248188 0.905498 0.426593 Br\n0.496132 0.997608 0.325167 Br\n0.263608 0.665110 0.007782 Br\n0.745645 0.095694 0.404139 Br\n0.748188 0.094502 0.073407 Br\n0.500000 0.750000 0.923131 Br\n0.735546 0.341063 0.824949 Br\n0.254355 0.904306 0.595861 Br\n0.007940 0.493979 0.654790 Br\n0.243463 0.398283 0.248963 Br\n0.500000 0.000000 0.500000 Br\n0.996132 0.002392 0.174833 Br\n0.736429 0.828767 0.341506 Br\n0.263608 0.165110 0.992218 Br\n0.763608 0.334890 0.492218 Br\n0.235546 0.158937 0.324949 Br\n0.003868 0.997608 0.825167 Br\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Tb",
"Rb",
"C",
"Br"
],
"chemical_system": "Br-C-Rb-Tb",
"density": 5.021193430287004,
"density_atomic": 0.03181635292168725,
"volume": 4400.252924796123,
"volume_molar": 18.92781606623139,
"formula_full": "Rb8 Tb40 C16 Br76",
"formula_reduced": "Rb2Tb10C4Br19",
"formula_anonymous": "A2B4C10D19",
"energy": -732.84028448,
"energy_per_atom": -5.234573460571429,
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"energy_uncorrected": -692.25628448,
"band_gap": 0.1554000000000002,
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"total_magnetization": 2.2162339,
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"updated_at": "2021-11-28T01:36:37.996000Z",
"spacegroup": 60
},
{
"id": "mp-560666",
"created_at": "2022-09-04T14:40:08.147654Z",
"structure_string": "K32 Nb16 Se88 O8\n1.0\n14.132398 0.000000 0.000000\n0.000000 16.395898 0.000000\n0.000000 0.000000 18.982246\nK Nb Se O\n32 16 88 8\ndirect\n0.234706 0.907293 0.803974 K\n0.977607 0.374448 0.404479 K\n0.747384 0.675105 0.547486 K\n0.252616 0.324895 0.452514 K\n0.765294 0.592707 0.303974 K\n0.522393 0.874448 0.595521 K\n0.022393 0.125552 0.904479 K\n0.747384 0.175105 0.952514 K\n0.765294 0.092707 0.196026 K\n0.022393 0.625552 0.595521 K\n0.265294 0.907293 0.303974 K\n0.095690 0.084305 0.622667 K\n0.595690 0.415695 0.622667 K\n0.404310 0.084305 0.122667 K\n0.522393 0.374448 0.904479 K\n0.752616 0.175105 0.452514 K\n0.752616 0.675105 0.047486 K\n0.265294 0.407293 0.196026 K\n0.252616 0.824895 0.047486 K\n0.904310 0.415695 0.122667 K\n0.247384 0.824895 0.547486 K\n0.477607 0.125552 0.404479 K\n0.904310 0.915695 0.377333 K\n0.977607 0.874448 0.095521 K\n0.734706 0.092707 0.696026 K\n0.477607 0.625552 0.095521 K\n0.095690 0.584305 0.877333 K\n0.247384 0.324895 0.952514 K\n0.734706 0.592707 0.803974 K\n0.595690 0.915695 0.877333 K\n0.404310 0.584305 0.377333 K\n0.234706 0.407293 0.696026 K\n0.106874 0.172298 0.324263 Nb\n0.106874 0.672298 0.175737 Nb\n0.606874 0.327702 0.324263 Nb\n0.075003 0.623104 0.370750 Nb\n0.424997 0.123104 0.629250 Nb\n0.893126 0.827702 0.675737 Nb\n0.575003 0.376896 0.129250 Nb\n0.606874 0.827702 0.175737 Nb\n0.075003 0.123104 0.129250 Nb\n0.893126 0.327702 0.824263 Nb\n0.393126 0.672298 0.675737 Nb\n0.575003 0.876896 0.370750 Nb\n0.393126 0.172298 0.824263 Nb\n0.424997 0.623104 0.870750 Nb\n0.924997 0.376896 0.629250 Nb\n0.924997 0.876896 0.870750 Nb\n0.775425 0.803722 0.780945 Se\n0.767873 0.974155 0.523593 Se\n0.075009 0.362491 0.827169 Se\n0.224575 0.696278 0.280945 Se\n0.668317 0.012054 0.354521 Se\n0.776870 0.887681 0.182751 Se\n0.724575 0.303722 0.219055 Se\n0.199377 0.150449 0.028988 Se\n0.403965 0.780653 0.885818 Se\n0.447337 0.521881 0.764480 Se\n0.924991 0.137509 0.327169 Se\n0.918972 0.429833 0.933699 Se\n0.831683 0.012054 0.854521 Se\n0.947337 0.478119 0.735520 Se\n0.066730 0.404824 0.564195 Se\n0.581028 0.929833 0.066301 Se\n0.199377 0.650449 0.471012 Se\n0.232127 0.525845 0.023593 Se\n0.403965 0.280653 0.614182 Se\n0.276870 0.112319 0.317249 Se\n0.418972 0.070167 0.933699 Se\n0.489712 0.776517 0.277654 Se\n0.331683 0.487946 0.854521 Se\n0.918972 0.929833 0.566301 Se\n0.732127 0.474155 0.476407 Se\n0.933270 0.595176 0.435805 Se\n0.267873 0.025845 0.976407 Se\n0.433270 0.904824 0.435805 Se\n0.275425 0.696278 0.780945 Se\n0.052663 0.521881 0.264480 Se\n0.552663 0.478119 0.235520 Se\n0.300623 0.650449 0.971012 Se\n0.267873 0.525845 0.523593 Se\n0.081028 0.070167 0.433699 Se\n0.075009 0.862491 0.672831 Se\n0.723130 0.387681 0.817249 Se\n0.223130 0.112319 0.817249 Se\n0.489712 0.276517 0.222346 Se\n0.331683 0.987946 0.645479 Se\n0.903965 0.719347 0.885818 Se\n0.010288 0.776517 0.777654 Se\n0.010288 0.276517 0.722346 Se\n0.767873 0.474155 0.976407 Se\n0.224575 0.196278 0.219055 Se\n0.596035 0.719347 0.385818 Se\n0.724575 0.803722 0.280945 Se\n0.418972 0.570167 0.566301 Se\n0.732127 0.974155 0.023593 Se\n0.096035 0.280653 0.114182 Se\n0.275425 0.196278 0.719055 Se\n0.699377 0.349551 0.028988 Se\n0.447337 0.021881 0.735520 Se\n0.989712 0.723483 0.277654 Se\n0.300623 0.150449 0.528988 Se\n0.510288 0.223483 0.722346 Se\n0.566730 0.595176 0.935805 Se\n0.552663 0.978119 0.264480 Se\n0.510288 0.723483 0.777654 Se\n0.775425 0.303722 0.719055 Se\n0.699377 0.849551 0.471012 Se\n0.052663 0.021881 0.235520 Se\n0.276870 0.612319 0.182751 Se\n0.232127 0.025845 0.476407 Se\n0.223130 0.612319 0.682751 Se\n0.933270 0.095176 0.064195 Se\n0.831683 0.512054 0.645479 Se\n0.168317 0.987946 0.145479 Se\n0.776870 0.387681 0.317249 Se\n0.581028 0.429833 0.433699 Se\n0.066730 0.904824 0.935805 Se\n0.424991 0.862491 0.172831 Se\n0.723130 0.887681 0.682751 Se\n0.424991 0.362491 0.327169 Se\n0.575009 0.137509 0.827169 Se\n0.566730 0.095176 0.564195 Se\n0.575009 0.637509 0.672831 Se\n0.800623 0.349551 0.528988 Se\n0.989712 0.223483 0.222346 Se\n0.081028 0.570167 0.066301 Se\n0.924991 0.637509 0.172831 Se\n0.596035 0.219347 0.114182 Se\n0.668317 0.512054 0.145479 Se\n0.433270 0.404824 0.064195 Se\n0.903965 0.219347 0.614182 Se\n0.096035 0.780653 0.385818 Se\n0.800623 0.849551 0.971012 Se\n0.947337 0.978119 0.764480 Se\n0.168317 0.487946 0.354521 Se\n0.616111 0.735470 0.126594 O\n0.383889 0.264530 0.873406 O\n0.116111 0.764530 0.126594 O\n0.116111 0.264530 0.373406 O\n0.883889 0.735470 0.626594 O\n0.383889 0.764530 0.626594 O\n0.616111 0.235470 0.373406 O\n0.883889 0.235470 0.873406 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Nb",
"Se",
"O"
],
"chemical_system": "K-Nb-O-Se",
"density": 3.7051169771502384,
"density_atomic": 0.03273888069147587,
"volume": 4398.439927040416,
"volume_molar": 18.394461364612162,
"formula_full": "K32 Nb16 Se88 O8",
"formula_reduced": "K4Nb2Se11O",
"formula_anonymous": "AB2C4D11",
"energy": -726.1823413000001,
"energy_per_atom": -5.042932925694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.1503413,
"band_gap": 1.1649999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.720000Z",
"spacegroup": 61
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
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{
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{
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C\n0.687865 0.784984 0.400283 C\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Cr",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 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"elements": [
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"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
"id": "mp-571470",
"created_at": "2022-09-04T14:45:20.913914Z",
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"chemical_system": "Na-Se-Sn",
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"formula_full": "Na48 Sn24 Se72",
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}
]
}