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{
"id": "mp-679987",
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"structure_string": "Nb8 P16 S16 Cl40\n1.0\n13.555714 0.000000 0.000000\n0.000000 6.561104 0.000000\n0.000000 4.809120 27.255081\nNb P S Cl\n8 16 16 40\ndirect\n0.291592 0.752743 0.474746 Nb\n0.612944 0.019012 0.299196 Nb\n0.708408 0.247257 0.525254 Nb\n0.112944 0.980988 0.200804 Nb\n0.791592 0.247257 0.025254 Nb\n0.208408 0.752743 0.974746 Nb\n0.387056 0.980988 0.700804 Nb\n0.887056 0.019012 0.799196 Nb\n0.923054 0.536895 0.381101 P\n0.342412 0.670897 0.901125 P\n0.911662 0.244916 0.703178 P\n0.069601 0.938383 0.358758 P\n0.088338 0.755084 0.296822 P\n0.842412 0.329103 0.598875 P\n0.569601 0.061617 0.141242 P\n0.430399 0.938383 0.858758 P\n0.930399 0.061617 0.641242 P\n0.576946 0.536895 0.881101 P\n0.076946 0.463105 0.618899 P\n0.423054 0.463105 0.118899 P\n0.588338 0.244916 0.203178 P\n0.657588 0.329103 0.098875 P\n0.157588 0.670897 0.401125 P\n0.411662 0.755084 0.796822 P\n0.969878 0.541806 0.306806 S\n0.049092 0.444291 0.426403 S\n0.718373 0.384019 0.167101 S\n0.926163 0.864084 0.382046 S\n0.073837 0.135916 0.617954 S\n0.573837 0.864084 0.882046 S\n0.030122 0.458194 0.693194 S\n0.549092 0.555709 0.073597 S\n0.530122 0.541806 0.806806 S\n0.281627 0.615981 0.832899 S\n0.950908 0.555709 0.573597 S\n0.426163 0.135916 0.117954 S\n0.218373 0.615981 0.332899 S\n0.781627 0.384019 0.667101 S\n0.469878 0.458194 0.193194 S\n0.450908 0.444291 0.926403 S\n0.860415 0.114258 0.502425 Cl\n0.529506 0.130187 0.728158 Cl\n0.904925 0.409777 0.069983 Cl\n0.360415 0.885742 0.997575 Cl\n0.240016 0.423614 0.513672 Cl\n0.754535 0.250625 0.799800 Cl\n0.789616 0.833035 0.751052 Cl\n0.139585 0.885742 0.497575 Cl\n0.254535 0.749375 0.700200 Cl\n0.109333 0.836716 0.034933 Cl\n0.488516 0.729416 0.675793 Cl\n0.470494 0.869813 0.271842 Cl\n0.390667 0.836716 0.534933 Cl\n0.970494 0.130187 0.228158 Cl\n0.511484 0.270584 0.324207 Cl\n0.189735 0.056221 0.916398 Cl\n0.310265 0.056221 0.416398 Cl\n0.988516 0.270584 0.824207 Cl\n0.890667 0.163284 0.965067 Cl\n0.759984 0.576386 0.486328 Cl\n0.289616 0.166965 0.748948 Cl\n0.745465 0.250625 0.299800 Cl\n0.210384 0.166965 0.248948 Cl\n0.029506 0.869813 0.771842 Cl\n0.710384 0.833035 0.251052 Cl\n0.689735 0.943779 0.583602 Cl\n0.740016 0.576386 0.986328 Cl\n0.404925 0.590223 0.430017 Cl\n0.609333 0.163284 0.465067 Cl\n0.095075 0.590223 0.930017 Cl\n0.638194 0.800073 0.371702 Cl\n0.245465 0.749375 0.200200 Cl\n0.639585 0.114258 0.002425 Cl\n0.361806 0.199927 0.628298 Cl\n0.011484 0.729416 0.175793 Cl\n0.138194 0.199927 0.128298 Cl\n0.810265 0.943779 0.083602 Cl\n0.259984 0.423614 0.013672 Cl\n0.861806 0.800073 0.871702 Cl\n0.595075 0.409777 0.569983 Cl\n",
"nsites": 80,
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"elements": [
"Nb",
"P",
"S",
"Cl"
],
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"density": 2.1715026421434125,
"density_atomic": 0.033002222704491574,
"volume": 2424.0791511631146,
"volume_molar": 18.247682327106993,
"formula_full": "Nb8 P16 S16 Cl40",
"formula_reduced": "NbP2S2Cl5",
"formula_anonymous": "AB2C2D5",
"energy": -405.17107692,
"energy_per_atom": -5.0646384615,
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"updated_at": "2021-11-28T01:34:51.780000Z",
"spacegroup": 14
},
{
"id": "mp-1195481",
"created_at": "2022-09-04T14:45:29.684229Z",
"structure_string": "Hg4 As8 Xe20 F88\n1.0\n8.817415 0.000000 0.000000\n0.000000 15.437831 0.000000\n0.000000 0.000000 17.808140\nHg As Xe F\n4 8 20 88\ndirect\n0.233653 0.666533 0.700088 Hg\n0.766347 0.333467 0.200088 Hg\n0.733653 0.833467 0.200088 Hg\n0.266347 0.166533 0.700088 Hg\n0.986349 0.517567 0.823023 As\n0.013651 0.482433 0.323023 As\n0.486349 0.982433 0.323023 As\n0.513651 0.017567 0.823023 As\n0.502904 0.501460 0.565504 As\n0.497096 0.498540 0.065504 As\n0.002904 0.998540 0.065504 As\n0.997096 0.001460 0.565504 As\n0.757092 0.749514 0.694344 Xe\n0.242908 0.250486 0.194344 Xe\n0.257092 0.750486 0.194344 Xe\n0.742908 0.249514 0.694344 Xe\n0.484701 0.483988 0.816809 Xe\n0.515299 0.516012 0.316809 Xe\n0.984701 0.016012 0.316809 Xe\n0.015299 0.983988 0.816809 Xe\n0.231912 0.762676 0.480800 Xe\n0.768088 0.237324 0.980800 Xe\n0.731912 0.737324 0.980800 Xe\n0.268088 0.262676 0.480800 Xe\n0.003804 0.475727 0.573149 Xe\n0.996196 0.524273 0.073149 Xe\n0.503804 0.024273 0.073149 Xe\n0.496196 0.975727 0.573149 Xe\n0.285907 0.771883 0.906169 Xe\n0.714093 0.228117 0.406169 Xe\n0.785907 0.728117 0.406169 Xe\n0.214093 0.271883 0.906169 Xe\n0.383416 0.607977 0.795563 F\n0.616584 0.392023 0.295563 F\n0.883416 0.892023 0.295563 F\n0.116584 0.107977 0.795563 F\n0.351850 0.773895 0.015869 F\n0.648150 0.226105 0.515869 F\n0.851850 0.726105 0.515869 F\n0.148150 0.273895 0.015869 F\n0.304198 0.748855 0.594069 F\n0.695802 0.251145 0.094069 F\n0.804198 0.751145 0.094069 F\n0.195802 0.248855 0.594069 F\n0.919841 0.359980 0.536703 F\n0.080159 0.640020 0.036703 F\n0.419841 0.140020 0.036703 F\n0.580159 0.859980 0.536703 F\n0.853081 0.549818 0.891322 F\n0.146919 0.450182 0.391322 F\n0.353081 0.950182 0.391322 F\n0.646919 0.049818 0.891322 F\n0.524698 0.752134 0.708625 F\n0.475302 0.247866 0.208625 F\n0.024698 0.747866 0.208625 F\n0.975302 0.252134 0.708625 F\n0.129787 0.512344 0.892588 F\n0.870213 0.487656 0.392588 F\n0.629787 0.987656 0.392588 F\n0.370213 0.012344 0.892588 F\n0.637899 0.457317 0.628480 F\n0.362101 0.542683 0.128480 F\n0.137899 0.042683 0.128480 F\n0.862101 0.957317 0.628480 F\n0.366658 0.548727 0.505070 F\n0.633342 0.451273 0.005070 F\n0.866658 0.951273 0.005070 F\n0.133342 0.048727 0.505070 F\n0.364585 0.428210 0.599705 F\n0.635415 0.571790 0.099705 F\n0.864585 0.071790 0.099705 F\n0.135415 0.928210 0.599705 F\n0.994184 0.752034 0.678948 F\n0.005816 0.247966 0.178948 F\n0.494184 0.747966 0.178948 F\n0.505816 0.252034 0.678948 F\n0.446918 0.577155 0.638932 F\n0.553082 0.422845 0.138932 F\n0.946918 0.922845 0.138932 F\n0.053082 0.077155 0.638932 F\n0.556773 0.427168 0.494685 F\n0.443227 0.572832 0.994685 F\n0.056773 0.072832 0.994685 F\n0.943227 0.927168 0.494685 F\n0.846529 0.524991 0.751959 F\n0.153471 0.475009 0.251959 F\n0.346529 0.975009 0.251959 F\n0.653471 0.024991 0.751959 F\n0.161052 0.780321 0.372615 F\n0.838948 0.219679 0.872615 F\n0.661052 0.719679 0.872615 F\n0.338948 0.280321 0.372615 F\n0.093306 0.598432 0.607751 F\n0.906694 0.401568 0.107751 F\n0.593306 0.901568 0.107751 F\n0.406694 0.098432 0.607751 F\n0.580166 0.366545 0.840137 F\n0.419834 0.633455 0.340137 F\n0.080166 0.133455 0.340137 F\n0.919834 0.866545 0.840137 F\n0.225339 0.776749 0.790216 F\n0.774661 0.223251 0.290216 F\n0.725339 0.723251 0.290216 F\n0.274661 0.276749 0.790216 F\n0.639414 0.577479 0.534236 F\n0.360586 0.422521 0.034236 F\n0.139414 0.922521 0.034236 F\n0.860586 0.077479 0.534236 F\n0.034324 0.630077 0.806395 F\n0.965676 0.369923 0.306395 F\n0.534324 0.869923 0.306395 F\n0.465676 0.130077 0.806395 F\n0.124634 0.490589 0.752932 F\n0.875366 0.509411 0.252932 F\n0.624634 0.009411 0.252932 F\n0.375366 0.990589 0.752932 F\n0.944277 0.407086 0.837007 F\n0.055723 0.592914 0.337007 F\n0.444277 0.092914 0.337007 F\n0.555723 0.907086 0.837007 F\n",
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],
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"formula_full": "Hg4 As8 Xe20 F88",
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},
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 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0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
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],
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"formula_full": "Cu8 H40 Pb32 S8 O88",
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},
{
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{
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{
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{
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"nsites": 100,
"nelements": 3,
"elements": [
"La",
"S",
"O"
],
"chemical_system": "La-O-S",
"density": 5.085495543118654,
"density_atomic": 0.0412974150977313,
"volume": 2421.4590613806618,
"volume_molar": 14.582367312211824,
"formula_full": "La40 S56 O4",
"formula_reduced": "La10S14O",
"formula_anonymous": "AB10C14",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -678.99021129,
"band_gap": 1.9222,
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"total_magnetization": 0.0127501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.605000Z",
"spacegroup": 142
},
{
"id": "mp-1245238",
"created_at": "2022-09-04T14:40:34.817934Z",
"structure_string": "Zn50 S50\n1.0\n14.123273 0.226211 0.286014\n0.240312 13.447042 0.232048\n0.257141 0.236890 12.754449\nZn S\n50 50\ndirect\n0.574024 0.010807 0.591294 Zn\n0.091946 0.522364 0.782509 Zn\n0.808831 0.247758 0.858386 Zn\n0.626645 0.423627 0.773711 Zn\n0.030240 0.118984 0.475263 Zn\n0.444072 0.085970 0.416198 Zn\n0.728888 0.596216 0.459353 Zn\n0.494178 0.787393 0.230549 Zn\n0.457818 0.297394 0.568598 Zn\n0.797590 0.069688 0.118469 Zn\n0.921131 0.389029 0.493375 Zn\n0.605758 0.931538 0.053943 Zn\n0.889275 0.518629 0.215266 Zn\n0.960219 0.079433 0.707603 Zn\n0.501884 0.689634 0.519771 Zn\n0.599872 0.609907 0.951855 Zn\n0.183223 0.942115 0.611706 Zn\n0.107427 0.846168 0.161799 Zn\n0.094945 0.111095 0.989470 Zn\n0.288320 0.617676 0.261442 Zn\n0.103764 0.371018 0.980076 Zn\n0.499015 0.160096 0.816696 Zn\n0.661342 0.363299 0.402502 Zn\n0.712641 0.997144 0.787575 Zn\n0.446121 0.885932 0.885537 Zn\n0.139160 0.696647 0.002127 Zn\n0.591039 0.782483 0.636778 Zn\n0.511017 0.530059 0.291236 Zn\n0.820357 0.139956 0.435674 Zn\n0.376033 0.378698 0.937637 Zn\n0.066859 0.006588 0.207744 Zn\n0.972610 0.871391 0.590743 Zn\n0.164488 0.314955 0.368497 Zn\n0.267425 0.304904 0.219362 Zn\n0.842583 0.369864 0.986203 Zn\n0.339881 0.857198 0.034078 Zn\n0.639844 0.937001 0.314966 Zn\n0.800091 0.458033 0.795609 Zn\n0.346356 0.903095 0.620097 Zn\n0.016844 0.254470 0.181934 Zn\n0.705358 0.573302 0.649054 Zn\n0.705321 0.749497 0.150435 Zn\n0.226298 0.225710 0.762650 Zn\n0.016293 0.652304 0.342197 Zn\n0.040869 0.346832 0.617205 Zn\n0.459072 0.623063 0.772024 Zn\n0.836835 0.864330 0.253735 Zn\n0.921559 0.659568 0.944032 Zn\n0.174571 0.564228 0.535238 Zn\n0.018163 0.750996 0.730697 Zn\n0.512745 0.956204 0.208132 S\n0.355874 0.221283 0.879320 S\n0.475991 0.202879 0.298846 S\n0.744400 0.237265 0.091191 S\n0.102947 0.348459 0.800224 S\n0.085994 0.961868 0.766072 S\n0.813664 0.620692 0.083144 S\n0.729208 0.513569 0.020211 S\n0.841362 0.081920 0.837458 S\n0.160390 0.646921 0.680998 S\n0.022763 0.784497 0.923497 S\n0.631532 0.673888 0.777754 S\n0.163815 0.239419 0.080227 S\n0.564112 0.742272 0.064452 S\n0.893851 0.544741 0.388911 S\n0.779052 0.030520 0.305407 S\n0.566599 0.000218 0.889623 S\n0.160765 0.535765 0.953802 S\n0.425016 0.547141 0.614665 S\n0.631097 0.256592 0.861913 S\n0.667976 0.512983 0.313391 S\n0.538474 0.442097 0.606375 S\n0.078136 0.176613 0.631367 S\n0.961108 0.406576 0.099118 S\n0.395755 0.368362 0.122708 S\n0.106113 0.871525 0.463575 S\n0.425527 0.679642 0.348222 S\n0.776621 0.290971 0.496471 S\n0.614871 0.268640 0.026702 S\n0.924794 0.572811 0.795731 S\n0.304531 0.533487 0.906984 S\n0.176708 0.054841 0.846629 S\n0.498944 0.328225 0.386498 S\n0.963110 0.109723 0.107483 S\n0.899177 0.026665 0.547168 S\n0.207128 0.378153 0.530899 S\n0.470469 0.937459 0.485638 S\n0.707181 0.774532 0.330261 S\n0.506915 0.488629 0.888003 S\n0.127889 0.009228 0.382670 S\n0.402571 0.516105 0.164326 S\n0.239530 0.741291 0.129066 S\n0.156419 0.564644 0.359545 S\n0.399293 0.790871 0.755080 S\n0.697118 0.912418 0.637187 S\n0.966928 0.759687 0.214539 S\n0.298190 0.264299 0.589600 S\n0.006358 0.261550 0.361693 S\n0.550631 0.168715 0.639988 S\n0.770795 0.907362 0.066541 S\n",
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}
]
}