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{
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{
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"structure_string": "Sc2 Cl6\n1.0\n6.708764 -3.246617 0.000000\n6.708764 3.246617 0.000000\n5.137607 0.000000 5.399355\nSc Cl\n2 6\ndirect\n0.333936 0.333936 0.333936 Sc\n0.666064 0.666064 0.666064 Sc\n0.443934 0.705264 0.073735 Cl\n0.705264 0.073735 0.443934 Cl\n0.926265 0.556066 0.294736 Cl\n0.294736 0.926265 0.556066 Cl\n0.556066 0.294736 0.926265 Cl\n0.073735 0.443934 0.705264 Cl\n",
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},
{
"id": "mp-11392",
"created_at": "2022-09-04T14:44:19.121426Z",
"structure_string": "Tm2 Ga4 Pd2\n1.0\n2.198256 -5.038375 0.000000\n2.198256 5.038375 0.000000\n0.000000 0.000000 6.625564\nTm Ga Pd\n2 4 2\ndirect\n0.913029 0.086971 0.750000 Tm\n0.086971 0.913029 0.250000 Tm\n0.628009 0.371991 0.947809 Ga\n0.371991 0.628009 0.052191 Ga\n0.371991 0.628009 0.447809 Ga\n0.628009 0.371991 0.552191 Ga\n0.200648 0.799352 0.750000 Pd\n0.799352 0.200648 0.250000 Pd\n",
"nsites": 8,
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"elements": [
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"volume": 146.7646978002475,
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"formula_full": "Tm2 Ga4 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "mp-1207267",
"created_at": "2022-09-04T14:44:22.951800Z",
"structure_string": "Pr4 Co1 I5\n1.0\n2.158093 9.732863 0.000000\n-2.158093 9.732863 0.000000\n0.000000 2.167365 9.128998\nPr Co I\n4 1 5\ndirect\n0.865217 0.865217 0.068954 Pr\n0.134783 0.134783 0.931046 Pr\n0.500808 0.500808 0.213291 Pr\n0.499192 0.499192 0.786709 Pr\n0.000000 0.000000 0.000000 Co\n0.672602 0.672602 0.168620 I\n0.327398 0.327398 0.831380 I\n0.666600 0.666600 0.662364 I\n0.333400 0.333400 0.337636 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 10,
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"I"
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"density": 5.443149508361554,
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"volume": 383.4986804326148,
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"formula_full": "Pr4 Co1 I5",
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"updated_at": "2021-11-28T01:36:27.266000Z",
"spacegroup": 12
},
{
"id": "mp-580930",
"created_at": "2022-09-04T14:44:22.952029Z",
"structure_string": "Y4 Ge8 Ir4\n1.0\n-2.147443 4.457450 8.076962\n2.147443 -4.457450 8.076962\n2.147443 4.457450 -8.076962\nY Ge Ir\n4 8 4\ndirect\n0.294558 0.794558 0.500000 Y\n0.261262 0.000000 0.261262 Y\n0.738738 0.000000 0.738738 Y\n0.705442 0.205442 0.500000 Y\n0.577023 0.577023 0.000000 Ge\n0.952451 0.799560 0.152891 Ge\n0.646669 0.799560 0.847109 Ge\n0.047549 0.200440 0.847109 Ge\n0.921805 0.421805 0.500000 Ge\n0.422977 0.422977 0.000000 Ge\n0.078195 0.578195 0.500000 Ge\n0.353331 0.200440 0.152891 Ge\n0.896170 0.645616 0.250554 Ir\n0.103830 0.354384 0.749446 Ir\n0.604937 0.354384 0.250554 Ir\n0.395063 0.645616 0.749446 Ir\n",
"nsites": 16,
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"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 9.158261314620836,
"density_atomic": 0.051737307827627116,
"volume": 309.2545915474981,
"volume_molar": 11.639841756095871,
"formula_full": "Y4 Ge8 Ir4",
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"formula_anonymous": "ABC2",
"energy": -111.09474757,
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"updated_at": "2021-11-28T01:36:42.810000Z",
"spacegroup": 71
},
{
"id": "mp-574279",
"created_at": "2022-09-04T14:44:16.107040Z",
"structure_string": "Tl2 In10 Se14\n1.0\n4.140396 0.000000 0.000000\n0.000000 9.631801 0.000000\n0.000000 3.463276 17.843197\nTl In Se\n2 10 14\ndirect\n0.750000 0.022684 0.272063 Tl\n0.250000 0.977316 0.727937 Tl\n0.250000 0.828974 0.534113 In\n0.250000 0.320881 0.813388 In\n0.750000 0.171026 0.465887 In\n0.750000 0.679119 0.186612 In\n0.750000 0.432227 0.122506 In\n0.250000 0.147604 0.046634 In\n0.250000 0.515748 0.397734 In\n0.250000 0.567773 0.877494 In\n0.750000 0.484252 0.602266 In\n0.750000 0.852396 0.953366 In\n0.750000 0.263712 0.727681 Se\n0.250000 0.620617 0.656393 Se\n0.750000 0.669369 0.467180 Se\n0.250000 0.664478 0.006391 Se\n0.250000 0.330631 0.532820 Se\n0.750000 0.943300 0.091122 Se\n0.750000 0.335522 0.993609 Se\n0.250000 0.257203 0.177067 Se\n0.250000 0.736288 0.272319 Se\n0.750000 0.379383 0.343607 Se\n0.250000 0.029712 0.409136 Se\n0.250000 0.056700 0.908878 Se\n0.750000 0.970288 0.590864 Se\n0.750000 0.742797 0.822933 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"In",
"Se"
],
"chemical_system": "In-Se-Tl",
"density": 6.212954374531213,
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"volume": 711.5772454108718,
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"formula_full": "Tl2 In10 Se14",
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"updated_at": "2021-11-28T01:36:31.980000Z",
"spacegroup": 11
},
{
"id": "mp-567621",
"created_at": "2022-09-04T14:44:15.990930Z",
"structure_string": "Er3 Cu4 Ge4\n1.0\n-2.087266 3.320655 6.914682\n2.087266 -3.320655 6.914682\n2.087266 3.320655 -6.914682\nEr Cu Ge\n3 4 4\ndirect\n0.871006 0.371006 0.500000 Er\n0.128994 0.628994 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.137057 0.828860 0.308196 Cu\n0.520664 0.828860 0.691804 Cu\n0.862943 0.171140 0.691804 Cu\n0.479336 0.171140 0.308196 Cu\n0.806600 0.000000 0.806600 Ge\n0.283555 0.283555 0.000000 Ge\n0.716445 0.716445 0.000000 Ge\n0.193400 0.000000 0.193400 Ge\n",
"nsites": 11,
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"elements": [
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],
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"density": 9.064905601784536,
"density_atomic": 0.057379786245872366,
"volume": 191.7051407766666,
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"formula_full": "Er3 Cu4 Ge4",
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"spacegroup": 71
},
{
"id": "mp-570622",
"created_at": "2022-09-04T14:44:20.128599Z",
"structure_string": "Na16 Ga48 Se80\n1.0\n9.986226 0.000000 0.000000\n0.000000 13.922432 0.000000\n0.000000 0.000000 27.568907\nNa Ga Se\n16 48 80\ndirect\n0.245848 0.502095 0.059693 Na\n0.494818 0.133340 0.128180 Na\n0.249841 0.009288 0.810385 Na\n0.745848 0.997905 0.940307 Na\n0.989270 0.381206 0.378406 Na\n0.750159 0.509288 0.689615 Na\n0.754152 0.002095 0.440307 Na\n0.005182 0.866660 0.628180 Na\n0.749841 0.490712 0.189615 Na\n0.510730 0.618794 0.878406 Na\n0.994818 0.366660 0.871820 Na\n0.250159 0.990712 0.310385 Na\n0.254152 0.497905 0.559693 Na\n0.010730 0.881206 0.121594 Na\n0.489270 0.118794 0.621594 Na\n0.505182 0.633340 0.371820 Na\n0.168326 0.319430 0.151710 Ga\n0.685734 0.352975 0.944887 Ga\n0.364819 0.221298 0.507309 Ga\n0.848374 0.971338 0.232757 Ga\n0.435448 0.144573 0.947888 Ga\n0.864819 0.278702 0.492691 Ga\n0.612015 0.527919 0.045136 Ga\n0.064552 0.855427 0.447888 Ga\n0.853344 0.257304 0.724635 Ga\n0.865371 0.160888 0.145311 Ga\n0.415035 0.949253 0.034127 Ga\n0.084965 0.050747 0.534127 Ga\n0.314266 0.852975 0.555113 Ga\n0.635181 0.721298 0.992691 Ga\n0.915035 0.550747 0.965873 Ga\n0.146656 0.757304 0.775365 Ga\n0.814266 0.647025 0.444887 Ga\n0.651626 0.028662 0.732757 Ga\n0.006080 0.233037 0.266658 Ga\n0.151626 0.471338 0.267243 Ga\n0.185734 0.147025 0.055113 Ga\n0.634629 0.839112 0.645311 Ga\n0.921988 0.784762 0.890443 Ga\n0.493920 0.766963 0.766658 Ga\n0.112015 0.972081 0.954864 Ga\n0.584965 0.449253 0.465873 Ga\n0.078012 0.284762 0.609557 Ga\n0.642505 0.192359 0.247052 Ga\n0.857495 0.807641 0.747052 Ga\n0.993920 0.733037 0.233342 Ga\n0.646656 0.742696 0.224635 Ga\n0.564552 0.644573 0.552112 Ga\n0.421988 0.715238 0.109557 Ga\n0.331674 0.680570 0.651710 Ga\n0.365371 0.339112 0.854689 Ga\n0.353344 0.242696 0.275365 Ga\n0.887985 0.472081 0.545136 Ga\n0.668326 0.180570 0.848290 Ga\n0.578012 0.215238 0.390443 Ga\n0.134629 0.660888 0.354689 Ga\n0.135181 0.778702 0.007309 Ga\n0.142505 0.307641 0.752948 Ga\n0.506080 0.266963 0.733342 Ga\n0.831674 0.819430 0.348290 Ga\n0.387985 0.027919 0.454864 Ga\n0.935448 0.355427 0.052112 Ga\n0.357495 0.692359 0.252948 Ga\n0.348374 0.528662 0.767243 Ga\n0.231437 0.501807 0.348634 Se\n0.816047 0.119792 0.781858 Se\n0.930494 0.398538 0.270168 Se\n0.436156 0.582012 0.484624 Se\n0.737387 0.503306 0.403114 Se\n0.963661 0.903435 0.015306 Se\n0.312796 0.859973 0.464246 Se\n0.315984 0.292783 0.585189 Se\n0.731437 0.998193 0.651366 Se\n0.696491 0.274738 0.171321 Se\n0.685042 0.368428 0.536773 Se\n0.425448 0.325077 0.435511 Se\n0.437102 0.323222 0.941183 Se\n0.183953 0.619792 0.718142 Se\n0.762613 0.496694 0.903114 Se\n0.268563 0.498193 0.848634 Se\n0.564713 0.307710 0.311631 Se\n0.503489 0.063043 0.874098 Se\n0.463661 0.596565 0.984694 Se\n0.036339 0.403435 0.484694 Se\n0.574552 0.825077 0.064489 Se\n0.082715 0.168760 0.187845 Se\n0.435287 0.807710 0.188369 Se\n0.671957 0.295205 0.671176 Se\n0.061443 0.898567 0.734273 Se\n0.063844 0.417988 0.984624 Se\n0.935287 0.692290 0.811631 Se\n0.303509 0.774738 0.328679 Se\n0.497267 0.050626 0.377845 Se\n0.569506 0.601462 0.770168 Se\n0.196491 0.225262 0.828679 Se\n0.562898 0.823222 0.558817 Se\n0.685556 0.783562 0.416060 Se\n0.328043 0.795205 0.828824 Se\n0.316047 0.380208 0.218142 Se\n0.937102 0.176778 0.058817 Se\n0.683953 0.880208 0.281858 Se\n0.815984 0.207217 0.414811 Se\n0.768563 0.001807 0.151366 Se\n0.417285 0.831240 0.687845 Se\n0.330845 0.386121 0.711911 Se\n0.262613 0.003306 0.096886 Se\n0.430494 0.101462 0.729832 Se\n0.812796 0.640027 0.535754 Se\n0.496511 0.563043 0.625902 Se\n0.684016 0.792783 0.914811 Se\n0.237387 0.996694 0.596886 Se\n0.438557 0.101433 0.234273 Se\n0.169155 0.613879 0.211911 Se\n0.563844 0.082012 0.015376 Se\n0.936156 0.917988 0.515376 Se\n0.502733 0.550626 0.122155 Se\n0.814444 0.216438 0.916060 Se\n0.187204 0.140027 0.964246 Se\n0.830845 0.113879 0.288089 Se\n0.582715 0.331240 0.812155 Se\n0.687204 0.359973 0.035754 Se\n0.938557 0.398567 0.765727 Se\n0.997267 0.449374 0.622155 Se\n0.828043 0.704795 0.171176 Se\n0.996511 0.936957 0.374098 Se\n0.803509 0.725262 0.671321 Se\n0.314958 0.868428 0.963227 Se\n0.002733 0.949374 0.877845 Se\n0.064713 0.192290 0.688369 Se\n0.925448 0.174923 0.564489 Se\n0.069506 0.898538 0.229832 Se\n0.314444 0.283562 0.083940 Se\n0.074552 0.674923 0.935511 Se\n0.561443 0.601433 0.265727 Se\n0.185556 0.716438 0.583940 Se\n0.814958 0.631572 0.036773 Se\n0.185042 0.131572 0.463227 Se\n0.062898 0.676778 0.441183 Se\n0.536339 0.096565 0.515306 Se\n0.669155 0.886121 0.788089 Se\n0.917285 0.668760 0.312155 Se\n0.184016 0.707217 0.085189 Se\n0.171957 0.204795 0.328824 Se\n0.003489 0.436957 0.125902 Se\n",
"nsites": 144,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Na-Se",
"density": 4.34582283116457,
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"volume": 3832.9755076845972,
"volume_molar": 16.029665303409104,
"formula_full": "Na16 Ga48 Se80",
"formula_reduced": "NaGa3Se5",
"formula_anonymous": "AB3C5",
"energy": -589.52760681,
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"spacegroup": 19
},
{
"id": "mp-1219310",
"created_at": "2022-09-04T14:44:22.970129Z",
"structure_string": "Sc2 Ga2 Ni2\n1.0\n-4.128419 0.000000 0.000000\n-2.064210 -3.020563 3.565613\n2.064210 3.296805 3.807235\nSc Ga Ni\n2 2 2\ndirect\n0.746115 0.700988 0.193217 Sc\n0.253885 0.299012 0.806783 Sc\n0.566217 0.260269 0.392703 Ga\n0.433783 0.739731 0.607297 Ga\n0.034774 0.124499 0.194047 Ni\n0.965226 0.875501 0.805953 Ni\n",
"nsites": 6,
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