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"results": [
{
"id": "mp-652621",
"created_at": "2022-09-04T14:40:20.033574Z",
"structure_string": "In40 Br56\n1.0\n9.465727 9.474597 0.000000\n-9.465727 9.474597 0.000000\n0.000000 4.774038 19.082124\nIn Br\n40 56\ndirect\n0.337898 0.176549 0.559462 In\n0.711872 0.194064 0.614802 In\n0.623743 0.769401 0.221992 In\n0.727740 0.889366 0.891342 In\n0.396693 0.269944 0.224747 In\n0.269944 0.396693 0.724747 In\n0.211471 0.880421 0.616098 In\n0.230222 0.050531 0.888062 In\n0.686277 0.203006 0.341888 In\n0.559615 0.465570 0.376930 In\n0.203006 0.686277 0.841888 In\n0.514087 0.193783 0.841499 In\n0.699916 0.282915 0.843120 In\n0.893012 0.503789 0.231352 In\n0.380775 0.622389 0.111840 In\n0.769401 0.623743 0.721992 In\n0.696325 0.122786 0.110041 In\n0.440821 0.000097 0.078295 In\n0.000097 0.440821 0.578295 In\n0.889366 0.727740 0.391342 In\n0.503789 0.893012 0.731352 In\n0.122786 0.696325 0.610041 In\n0.938927 0.849059 0.076442 In\n0.282915 0.699916 0.343120 In\n0.622389 0.380775 0.611841 In\n0.193783 0.514087 0.341499 In\n0.965608 0.393530 0.881426 In\n0.015782 0.774479 0.842351 In\n0.849059 0.938927 0.576442 In\n0.880421 0.211471 0.116098 In\n0.003588 0.127352 0.731403 In\n0.511829 0.673289 0.564784 In\n0.393530 0.965608 0.381426 In\n0.127352 0.003588 0.231403 In\n0.194064 0.711872 0.114802 In\n0.050531 0.230222 0.388062 In\n0.176549 0.337898 0.059462 In\n0.673289 0.511828 0.064784 In\n0.465570 0.559615 0.876930 In\n0.774479 0.015782 0.342351 In\n0.433862 0.181447 0.730630 Br\n0.069210 0.641980 0.046610 Br\n0.901804 0.403079 0.056039 Br\n0.995920 0.939319 0.899950 Br\n0.266242 0.360045 0.415367 Br\n0.666372 0.861643 0.415860 Br\n0.658913 0.784966 0.629987 Br\n0.934565 0.843765 0.732145 Br\n0.731198 0.535496 0.538204 Br\n0.403079 0.901804 0.556039 Br\n0.861643 0.666372 0.915860 Br\n0.065337 0.717830 0.231567 Br\n0.235868 0.117080 0.328530 Br\n0.827063 0.178642 0.909916 Br\n0.199399 0.490838 0.888896 Br\n0.740462 0.618303 0.328596 Br\n0.492357 0.001290 0.901244 Br\n0.059477 0.561368 0.724207 Br\n0.641980 0.069210 0.546610 Br\n0.338481 0.685069 0.727042 Br\n0.219451 0.961959 0.727106 Br\n0.832323 0.347557 0.727586 Br\n0.685069 0.338481 0.227042 Br\n0.572719 0.226022 0.040389 Br\n0.360045 0.266242 0.915367 Br\n0.906713 0.201456 0.563209 Br\n0.324704 0.756292 0.912673 Br\n0.843765 0.934565 0.232145 Br\n0.784966 0.658913 0.129987 Br\n0.158633 0.283635 0.628828 Br\n0.490838 0.199399 0.388896 Br\n0.347557 0.832323 0.227586 Br\n0.283635 0.158633 0.128828 Br\n0.939319 0.995920 0.399950 Br\n0.756292 0.324704 0.412673 Br\n0.140781 0.033508 0.539719 Br\n0.618303 0.740462 0.828596 Br\n0.178642 0.827063 0.409916 Br\n0.201456 0.906713 0.063209 Br\n0.695145 0.452803 0.893118 Br\n0.717830 0.065337 0.731567 Br\n0.181447 0.433862 0.230630 Br\n0.949719 0.705253 0.562941 Br\n0.961959 0.219451 0.227106 Br\n0.463036 0.401490 0.549240 Br\n0.401490 0.463036 0.049240 Br\n0.452803 0.695145 0.393118 Br\n0.226022 0.572719 0.540389 Br\n0.535496 0.731198 0.038204 Br\n0.561368 0.059477 0.224207 Br\n0.705253 0.949719 0.062941 Br\n0.462806 0.554182 0.222323 Br\n0.033508 0.140781 0.039719 Br\n0.554182 0.462806 0.722323 Br\n0.001290 0.492357 0.401244 Br\n0.117080 0.235868 0.828530 Br\n",
"nsites": 96,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.3990384636108475,
"density_atomic": 0.02804786461376855,
"volume": 3422.7204574024545,
"volume_molar": 21.47094205896788,
"formula_full": "In40 Br56",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -301.84838745,
"energy_per_atom": -3.1442540359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.94438745,
"band_gap": 2.1487,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4320688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.640000Z",
"spacegroup": 9
},
{
"id": "mp-1185579",
"created_at": "2022-09-04T14:46:02.338298Z",
"structure_string": "Mg149 Hg1\n1.0\n13.784665 -7.958750 -0.000001\n-0.000142 15.917253 -0.000000\n-0.000001 -0.000000 15.598558\nMg Hg\n149 1\ndirect\n0.801997 0.001025 0.000000 Mg\n0.199028 0.001025 1.000000 Mg\n0.199027 0.198002 0.999999 Mg\n0.998975 0.198003 0.000000 Mg\n0.399443 0.199721 1.000000 Mg\n0.800279 0.199722 1.000000 Mg\n0.599935 0.199871 1.000000 Mg\n0.199359 0.398717 0.000000 Mg\n0.399768 0.399787 0.000000 Mg\n0.000020 0.399789 1.000000 Mg\n0.800130 0.400065 0.000000 Mg\n0.599935 0.400065 0.000000 Mg\n0.199897 0.599948 1.000000 Mg\n0.400051 0.599949 1.000000 Mg\n0.600212 0.600231 0.000000 Mg\n0.000019 0.600232 0.000000 Mg\n0.800279 0.600557 1.000000 Mg\n0.400051 0.800102 0.000000 Mg\n0.601283 0.800641 0.000000 Mg\n0.199359 0.800642 0.000000 Mg\n0.998975 0.800974 1.000000 Mg\n0.801997 0.800973 0.000001 Mg\n0.600212 0.999980 1.000000 Mg\n0.399768 0.999980 1.000000 Mg\n0.066147 0.132295 0.165534 Mg\n0.867705 0.933853 0.165534 Mg\n0.066147 0.933852 0.165534 Mg\n0.066321 0.332584 0.166216 Mg\n0.266263 0.332584 0.166216 Mg\n0.667415 0.733737 0.166216 Mg\n0.066321 0.733737 0.166215 Mg\n0.667416 0.933678 0.166216 Mg\n0.266263 0.933679 0.166216 Mg\n0.266528 0.533054 0.166489 Mg\n0.466946 0.733473 0.166489 Mg\n0.266527 0.733473 0.166489 Mg\n0.066695 0.533348 0.166492 Mg\n0.466652 0.533347 0.166493 Mg\n0.466652 0.933305 0.166492 Mg\n0.466873 0.133362 0.166560 Mg\n0.666489 0.133363 0.166561 Mg\n0.866637 0.333510 0.166560 Mg\n0.466873 0.333511 0.166561 Mg\n0.866637 0.533127 0.166561 Mg\n0.666489 0.533127 0.166561 Mg\n0.666667 0.333333 0.166677 Mg\n0.866258 0.133741 0.167202 Mg\n0.267483 0.133741 0.167201 Mg\n0.866259 0.732518 0.167201 Mg\n1.000000 0.000000 0.332584 Mg\n0.199925 0.399849 0.333087 Mg\n0.600151 0.800075 0.333087 Mg\n0.199924 0.800075 0.333087 Mg\n0.399827 0.999980 0.333137 Mg\n0.600154 0.999981 0.333137 Mg\n0.000020 0.399846 0.333136 Mg\n0.399827 0.399846 0.333137 Mg\n0.600154 0.600174 0.333137 Mg\n0.000020 0.600174 0.333137 Mg\n0.199700 0.999927 0.333227 Mg\n0.800227 0.999927 0.333228 Mg\n0.000073 0.199773 0.333227 Mg\n0.199700 0.199773 0.333227 Mg\n0.800227 0.800300 0.333228 Mg\n0.000073 0.800300 0.333227 Mg\n0.600005 0.200010 0.333283 Mg\n0.799990 0.399995 0.333282 Mg\n0.600006 0.399996 0.333283 Mg\n0.399984 0.600016 0.333302 Mg\n0.200032 0.600016 0.333302 Mg\n0.399984 0.799967 0.333302 Mg\n0.799987 0.200012 0.333399 Mg\n0.400026 0.200013 0.333398 Mg\n0.799987 0.599975 0.333400 Mg\n0.066608 0.133214 0.500000 Mg\n0.266581 0.133291 0.500000 Mg\n0.866710 0.133291 0.500000 Mg\n0.466724 0.133286 0.499999 Mg\n0.666563 0.133286 0.500000 Mg\n0.266698 0.333228 0.500000 Mg\n0.066530 0.333228 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466723 0.333438 0.500000 Mg\n0.866714 0.333436 0.500000 Mg\n0.266585 0.533170 0.500000 Mg\n0.066578 0.533289 0.500000 Mg\n0.466711 0.533289 0.500000 Mg\n0.666563 0.533276 0.500000 Mg\n0.866715 0.533277 0.500000 Mg\n0.666773 0.733303 0.500000 Mg\n0.066530 0.733303 0.500000 Mg\n0.466830 0.733415 0.500000 Mg\n0.266585 0.733415 0.500000 Mg\n0.866710 0.733419 0.500000 Mg\n0.666773 0.933470 0.500000 Mg\n0.266698 0.933470 0.500000 Mg\n0.066607 0.933393 0.500000 Mg\n0.866786 0.933393 0.500000 Mg\n0.466711 0.933422 0.500000 Mg\n0.799987 0.200012 0.666601 Mg\n0.400025 0.200012 0.666601 Mg\n0.799987 0.599975 0.666601 Mg\n0.399984 0.600015 0.666698 Mg\n0.200032 0.600015 0.666698 Mg\n0.399985 0.799968 0.666698 Mg\n0.600005 0.200009 0.666717 Mg\n0.799990 0.399995 0.666716 Mg\n0.600005 0.399996 0.666717 Mg\n0.199701 0.999927 0.666772 Mg\n0.800228 0.999927 0.666772 Mg\n0.000073 0.199773 0.666771 Mg\n0.199701 0.199774 0.666772 Mg\n0.800227 0.800300 0.666772 Mg\n0.000072 0.800300 0.666772 Mg\n0.399826 0.999980 0.666862 Mg\n0.600154 0.999981 0.666863 Mg\n0.000020 0.399845 0.666863 Mg\n0.399827 0.399846 0.666863 Mg\n0.600155 0.600174 0.666863 Mg\n0.000020 0.600174 0.666863 Mg\n0.199924 0.399849 0.666913 Mg\n0.600151 0.800076 0.666914 Mg\n0.199924 0.800075 0.666913 Mg\n0.000000 1.000000 0.667416 Mg\n0.866258 0.133741 0.832799 Mg\n0.267483 0.133741 0.832798 Mg\n0.866259 0.732518 0.832799 Mg\n0.666667 0.333333 0.833323 Mg\n0.466873 0.133362 0.833439 Mg\n0.666489 0.133362 0.833439 Mg\n0.866637 0.333510 0.833439 Mg\n0.466873 0.333510 0.833438 Mg\n0.866638 0.533127 0.833438 Mg\n0.666489 0.533127 0.833438 Mg\n0.066695 0.533348 0.833507 Mg\n0.466653 0.533348 0.833508 Mg\n0.466653 0.933305 0.833508 Mg\n0.266528 0.533054 0.833511 Mg\n0.466945 0.733473 0.833510 Mg\n0.266527 0.733473 0.833510 Mg\n0.066322 0.332584 0.833785 Mg\n0.266263 0.332583 0.833785 Mg\n0.667416 0.733737 0.833785 Mg\n0.066322 0.733738 0.833784 Mg\n0.667416 0.933678 0.833785 Mg\n0.266262 0.933679 0.833784 Mg\n0.066147 0.132295 0.834466 Mg\n0.867706 0.933853 0.834466 Mg\n0.066147 0.933853 0.834466 Mg\n0.000000 1.000000 1.000000 Hg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 1.8543734752433816,
"density_atomic": 0.04382729917459625,
"volume": 3422.524381492003,
"volume_molar": 13.740615719917853,
"formula_full": "Mg149 Hg1",
"formula_reduced": "Mg149Hg",
"formula_anonymous": "AB149",
"energy": -243.35171778,
"energy_per_atom": -1.6223447852,
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"is_stable": null,
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"band_gap": 0.5756000000000001,
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"total_magnetization": 0.0007251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.144000Z",
"spacegroup": 187
},
{
"id": "mp-680237",
"created_at": "2022-09-04T14:47:33.234857Z",
"structure_string": "K20 Th6 P20 S72\n1.0\n4.584277 16.634716 0.000000\n-4.584277 16.634716 0.000000\n0.000000 17.238293 22.430727\nK Th P S\n20 6 20 72\ndirect\n0.289310 0.696564 0.073329 K\n0.459699 0.731244 0.626926 K\n0.696564 0.289310 0.573329 K\n0.135215 0.742575 0.663477 K\n0.864785 0.257425 0.336523 K\n0.540301 0.268756 0.373074 K\n0.710690 0.303436 0.926671 K\n0.268756 0.540301 0.873074 K\n0.257425 0.864785 0.836523 K\n0.532111 0.893878 0.263658 K\n0.805457 0.751842 0.399351 K\n0.467889 0.106122 0.736342 K\n0.731244 0.459699 0.126926 K\n0.893878 0.532111 0.763658 K\n0.303436 0.710690 0.426671 K\n0.106122 0.467889 0.236342 K\n0.742575 0.135215 0.163477 K\n0.751842 0.805457 0.899351 K\n0.194543 0.248158 0.600649 K\n0.248158 0.194543 0.100649 K\n0.885093 0.777210 0.055432 Th\n0.222790 0.114907 0.444568 Th\n0.215409 0.784591 0.250000 Th\n0.777210 0.885093 0.555432 Th\n0.784591 0.215409 0.750000 Th\n0.114907 0.222790 0.944568 Th\n0.866493 0.977542 0.899804 P\n0.863156 0.487452 0.391118 P\n0.570561 0.821711 0.651754 P\n0.022458 0.133507 0.600196 P\n0.821711 0.570561 0.151754 P\n0.136844 0.512548 0.608882 P\n0.293327 0.512799 0.246419 P\n0.429439 0.178289 0.348246 P\n0.706673 0.487201 0.753581 P\n0.723408 0.470917 0.970406 P\n0.512548 0.136844 0.108882 P\n0.133507 0.022458 0.100196 P\n0.178289 0.429439 0.848246 P\n0.470917 0.723408 0.470406 P\n0.512799 0.293327 0.746419 P\n0.977542 0.866493 0.399804 P\n0.529083 0.276592 0.529594 P\n0.276592 0.529083 0.029594 P\n0.487452 0.863156 0.891118 P\n0.487201 0.706673 0.253581 P\n0.575443 0.752071 0.162348 S\n0.794322 0.503225 0.986557 S\n0.451615 0.471689 0.239065 S\n0.024468 0.917389 0.820303 S\n0.210005 0.327418 0.670885 S\n0.913854 0.255224 0.755608 S\n0.205678 0.496775 0.013443 S\n0.328888 0.902645 0.409165 S\n0.921566 0.364176 0.191173 S\n0.635824 0.078434 0.308827 S\n0.834587 0.863197 0.442130 S\n0.247929 0.424557 0.337652 S\n0.744776 0.086146 0.744392 S\n0.902645 0.328888 0.909165 S\n0.503225 0.794322 0.486557 S\n0.338792 0.795168 0.123528 S\n0.062854 0.567359 0.547194 S\n0.097355 0.671112 0.090835 S\n0.567359 0.062854 0.047194 S\n0.146547 0.369580 0.823170 S\n0.346982 0.606102 0.961313 S\n0.548385 0.528311 0.760935 S\n0.358253 0.426780 0.188871 S\n0.672582 0.789995 0.829115 S\n0.528311 0.548385 0.260935 S\n0.513191 0.689969 0.936223 S\n0.392646 0.121677 0.439203 S\n0.671112 0.097355 0.590835 S\n0.364176 0.921566 0.691173 S\n0.082611 0.975532 0.679697 S\n0.795168 0.338792 0.623528 S\n0.310031 0.486809 0.563777 S\n0.393898 0.653018 0.538687 S\n0.287861 0.030826 0.863985 S\n0.975532 0.082611 0.179697 S\n0.327418 0.210005 0.170885 S\n0.432641 0.937146 0.952806 S\n0.641747 0.573220 0.811129 S\n0.204832 0.661208 0.376472 S\n0.689969 0.513191 0.436223 S\n0.496775 0.205678 0.513443 S\n0.078434 0.635824 0.808827 S\n0.369580 0.146547 0.323170 S\n0.030826 0.287861 0.363985 S\n0.917389 0.024468 0.320303 S\n0.426780 0.358253 0.688871 S\n0.937146 0.432641 0.452806 S\n0.789995 0.672582 0.329115 S\n0.878323 0.607354 0.060797 S\n0.573220 0.641747 0.311129 S\n0.712139 0.969174 0.136015 S\n0.606102 0.346982 0.461313 S\n0.086146 0.744776 0.244392 S\n0.255224 0.913854 0.255608 S\n0.946003 0.928387 0.458422 S\n0.136803 0.165413 0.057870 S\n0.471689 0.451615 0.739065 S\n0.071613 0.053997 0.041578 S\n0.853453 0.630420 0.176830 S\n0.121677 0.392646 0.939203 S\n0.752071 0.575443 0.662348 S\n0.630420 0.853453 0.676830 S\n0.928387 0.946003 0.958422 S\n0.863197 0.834587 0.942130 S\n0.607354 0.878323 0.560797 S\n0.969174 0.712139 0.636015 S\n0.486809 0.310031 0.063777 S\n0.661208 0.204832 0.876472 S\n0.053997 0.071613 0.541578 S\n0.653018 0.393898 0.038687 S\n0.424557 0.247929 0.837652 S\n0.165413 0.136803 0.557870 S\n",
"nsites": 118,
"nelements": 4,
"elements": [
"K",
"Th",
"P",
"S"
],
"chemical_system": "K-P-S-Th",
"density": 2.476621974246818,
"density_atomic": 0.034492321045946274,
"volume": 3421.05130712472,
"volume_molar": 17.459366541260216,
"formula_full": "K20 Th6 P20 S72",
"formula_reduced": "K10Th3(P5S18)2",
"formula_anonymous": "A3B10C10D36",
"energy": -615.8220704,
"energy_per_atom": -5.218831105084746,
"energy_above_hull": null,
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"energy_uncorrected": -579.6060704,
"band_gap": 2.1956999999999995,
"is_gap_direct": false,
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"total_magnetization": 0.0001894,
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"updated_at": "2021-11-28T01:38:10.497000Z",
"spacegroup": 15
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
"energy_per_atom": -1.6301534105333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98901158000004,
"band_gap": 0.0022999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0625456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 1.7726824274255568,
"density_atomic": 0.04387691692571561,
"volume": 3418.6540557066173,
"volume_molar": 13.725077288806755,
"formula_full": "Mg149 Si1",
"formula_reduced": "Mg149Si",
"formula_anonymous": "AB149",
"energy": -247.48608853,
"energy_per_atom": -1.6499072568666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-1185637",
"created_at": "2022-09-04T14:40:01.787856Z",
"structure_string": "Mg149 Sn1\n1.0\n13.798687 -7.966681 0.000000\n-0.000000 15.933360 -0.000000\n-0.000000 0.000000 15.547934\nMg Sn\n149 1\ndirect\n0.201597 0.000960 -0.000000 Mg\n0.799364 0.000960 -0.000000 Mg\n0.400012 0.200007 -0.000000 Mg\n0.799993 0.200007 -0.000000 Mg\n0.600004 0.200007 -0.000000 Mg\n0.999039 0.200636 -0.000000 Mg\n0.201597 0.200637 -0.000000 Mg\n0.199558 0.399118 -0.000000 Mg\n0.799993 0.399996 -0.000000 Mg\n0.600004 0.399996 -0.000000 Mg\n0.400348 0.400451 -0.000000 Mg\n0.000104 0.400451 -0.000000 Mg\n0.599549 0.599653 -0.000000 Mg\n0.000104 0.599653 -0.000000 Mg\n0.199909 0.599954 -0.000000 Mg\n0.400046 0.599954 -0.000000 Mg\n0.799993 0.599988 -0.000000 Mg\n0.999039 0.798403 -0.000000 Mg\n0.799364 0.798404 -0.000000 Mg\n0.400046 0.800091 -0.000000 Mg\n0.600881 0.800441 -0.000000 Mg\n0.199558 0.800441 -0.000000 Mg\n0.599549 0.999897 -0.000000 Mg\n0.400348 0.999897 -0.000000 Mg\n0.066341 0.332897 0.166259 Mg\n0.266556 0.332897 0.166259 Mg\n0.066341 0.733444 0.166259 Mg\n0.667103 0.733444 0.166259 Mg\n0.667103 0.933659 0.166259 Mg\n0.266556 0.933659 0.166259 Mg\n0.466797 0.133322 0.166421 Mg\n0.666524 0.133322 0.166421 Mg\n0.466797 0.333476 0.166421 Mg\n0.866678 0.333476 0.166421 Mg\n0.666524 0.533203 0.166421 Mg\n0.866678 0.533203 0.166421 Mg\n0.666667 0.333333 0.166603 Mg\n0.266541 0.533081 0.166521 Mg\n0.466919 0.733459 0.166521 Mg\n0.266541 0.733460 0.166521 Mg\n0.466611 0.533389 0.166464 Mg\n0.066777 0.533389 0.166464 Mg\n0.466611 0.933223 0.166464 Mg\n0.866303 0.133697 0.167249 Mg\n0.267395 0.133697 0.167249 Mg\n0.866303 0.732605 0.167249 Mg\n0.066838 0.133676 0.167824 Mg\n0.866324 0.933162 0.167824 Mg\n0.066838 0.933162 0.167824 Mg\n0.199914 0.399827 0.332934 Mg\n0.600173 0.800086 0.332934 Mg\n0.199914 0.800086 0.332934 Mg\n0.399892 0.999994 0.333148 Mg\n0.600102 0.999995 0.333148 Mg\n0.000005 0.399898 0.333148 Mg\n0.399892 0.399898 0.333148 Mg\n0.000005 0.600108 0.333148 Mg\n0.600102 0.600108 0.333148 Mg\n0.600024 0.200047 0.333063 Mg\n0.600024 0.399976 0.333063 Mg\n0.799953 0.399977 0.333063 Mg\n-0.000000 0.000000 0.333517 Mg\n0.400118 0.200059 0.333226 Mg\n0.799940 0.200060 0.333226 Mg\n0.799940 0.599881 0.333226 Mg\n0.200042 0.600022 0.333101 Mg\n0.399978 0.600022 0.333101 Mg\n0.399978 0.799957 0.333101 Mg\n0.199830 0.000062 0.333793 Mg\n0.800232 0.000062 0.333793 Mg\n0.199830 0.199768 0.333793 Mg\n0.999938 0.199768 0.333793 Mg\n0.999938 0.800170 0.333793 Mg\n0.800232 0.800170 0.333793 Mg\n0.066561 0.133121 0.500000 Mg\n0.666495 0.133134 0.500000 Mg\n0.466639 0.133134 0.500000 Mg\n0.866746 0.133254 0.500000 Mg\n0.266508 0.133254 0.500000 Mg\n0.266619 0.333226 0.500000 Mg\n0.066606 0.333227 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466639 0.333505 0.500000 Mg\n0.866866 0.333505 0.500000 Mg\n0.666495 0.533361 0.500000 Mg\n0.866866 0.533361 0.500000 Mg\n0.266507 0.533015 0.500000 Mg\n0.466692 0.533308 0.500000 Mg\n0.066616 0.533308 0.500000 Mg\n0.266507 0.733492 0.500000 Mg\n0.466985 0.733493 0.500000 Mg\n0.866746 0.733492 0.500000 Mg\n0.666774 0.733380 0.500000 Mg\n0.066606 0.733380 0.500000 Mg\n0.466692 0.933384 0.500000 Mg\n0.266619 0.933394 0.500000 Mg\n0.666774 0.933395 0.500000 Mg\n0.066561 0.933439 0.500000 Mg\n0.866879 0.933439 0.500000 Mg\n0.199830 0.000062 0.666208 Mg\n0.800232 0.000062 0.666208 Mg\n0.199830 0.199768 0.666208 Mg\n0.999938 0.199768 0.666208 Mg\n0.999938 0.800170 0.666208 Mg\n0.800232 0.800170 0.666208 Mg\n0.200042 0.600022 0.666900 Mg\n0.399978 0.600022 0.666900 Mg\n0.399978 0.799957 0.666900 Mg\n0.400118 0.200059 0.666775 Mg\n0.799940 0.200060 0.666775 Mg\n0.799940 0.599881 0.666775 Mg\n-0.000000 0.000000 0.666483 Mg\n0.600024 0.200047 0.666937 Mg\n0.600024 0.399976 0.666937 Mg\n0.799953 0.399977 0.666937 Mg\n0.399892 0.999994 0.666852 Mg\n0.600102 0.999995 0.666852 Mg\n0.000005 0.399898 0.666852 Mg\n0.399892 0.399898 0.666852 Mg\n0.000005 0.600108 0.666852 Mg\n0.600102 0.600108 0.666852 Mg\n0.199914 0.399827 0.667066 Mg\n0.600173 0.800086 0.667066 Mg\n0.199914 0.800086 0.667066 Mg\n0.066838 0.133676 0.832176 Mg\n0.866324 0.933162 0.832176 Mg\n0.066838 0.933162 0.832176 Mg\n0.866303 0.133697 0.832751 Mg\n0.267395 0.133697 0.832751 Mg\n0.866303 0.732605 0.832751 Mg\n0.466611 0.533389 0.833535 Mg\n0.066777 0.533389 0.833535 Mg\n0.466611 0.933223 0.833535 Mg\n0.266541 0.533081 0.833479 Mg\n0.466919 0.733459 0.833479 Mg\n0.266541 0.733460 0.833479 Mg\n0.666667 0.333333 0.833397 Mg\n0.466797 0.133322 0.833579 Mg\n0.666524 0.133322 0.833579 Mg\n0.466797 0.333476 0.833579 Mg\n0.866678 0.333476 0.833579 Mg\n0.666524 0.533203 0.833579 Mg\n0.866678 0.533203 0.833579 Mg\n0.066341 0.332897 0.833740 Mg\n0.266556 0.332897 0.833740 Mg\n0.066341 0.733444 0.833740 Mg\n0.667103 0.733444 0.833740 Mg\n0.667103 0.933659 0.833740 Mg\n0.266556 0.933659 0.833740 Mg\n-0.000000 0.000000 -0.000000 Sn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 1.8168575479052917,
"density_atomic": 0.043880689028136056,
"volume": 3418.3601789803442,
"volume_molar": 13.723897444132286,
"formula_full": "Mg149 Sn1",
"formula_reduced": "Mg149Sn",
"formula_anonymous": "AB149",
"energy": -247.01948261,
"energy_per_atom": -1.6467965507333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.01948261,
"band_gap": 0.4155999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.535000Z",
"spacegroup": 187
},
{
"id": "mp-1185641",
"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 1.7839434955537168,
"density_atomic": 0.04388083406453891,
"volume": 3418.3488805017582,
"volume_molar": 13.723852083446673,
"formula_full": "Mg149 V1",
"formula_reduced": "Mg149V",
"formula_anonymous": "AB149",
"energy": -250.29732654,
"energy_per_atom": -1.6686488436,
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"energy_uncorrected": -250.29732654,
"band_gap": 0.0794999999999999,
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"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
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{
"id": "mp-582240",
"created_at": "2022-09-04T14:41:04.582533Z",
"structure_string": "Sm26 Cd116\n1.0\n7.950209 -13.770166 0.000000\n7.950209 13.770166 0.000000\n0.000000 0.000000 15.612045\nSm Cd\n26 116\ndirect\n0.411381 0.205690 0.552544 Sm\n0.871691 0.743381 0.250000 Sm\n0.205690 0.411381 0.052544 Sm\n0.087398 0.543699 0.750000 Sm\n0.794310 0.588619 0.947456 Sm\n0.794310 0.205690 0.552544 Sm\n0.912602 0.456301 0.250000 Sm\n0.794310 0.205690 0.947456 Sm\n0.794310 0.588619 0.552544 Sm\n0.456301 0.912602 0.750000 Sm\n0.128309 0.871691 0.750000 Sm\n0.871691 0.128309 0.250000 Sm\n0.588619 0.794310 0.052544 Sm\n0.588619 0.794310 0.447456 Sm\n0.205690 0.794310 0.447456 Sm\n0.000000 0.000000 0.000000 Sm\n0.456301 0.543699 0.750000 Sm\n0.543699 0.087398 0.250000 Sm\n0.128309 0.256619 0.750000 Sm\n0.743381 0.871691 0.750000 Sm\n0.205690 0.411381 0.447456 Sm\n0.411381 0.205690 0.947456 Sm\n0.000000 0.000000 0.500000 Sm\n0.256619 0.128309 0.250000 Sm\n0.205690 0.794310 0.052544 Sm\n0.543699 0.456301 0.250000 Sm\n0.907612 0.092388 0.655723 Cd\n0.000000 0.198355 0.000000 Cd\n0.635257 0.964024 0.602186 Cd\n0.364743 0.328766 0.397814 Cd\n0.671234 0.635257 0.102186 Cd\n0.600273 0.399727 0.051927 Cd\n0.635257 0.671234 0.897814 Cd\n0.964024 0.635257 0.102186 Cd\n0.200545 0.600273 0.948073 Cd\n0.092388 0.907612 0.344277 Cd\n0.560637 0.121275 0.646204 Cd\n0.815224 0.907612 0.344277 Cd\n0.733011 0.266989 0.750000 Cd\n0.439363 0.878725 0.353796 Cd\n0.328766 0.364743 0.897814 Cd\n0.035976 0.671234 0.897814 Cd\n0.531082 0.765541 0.841532 Cd\n0.801645 0.801645 0.000000 Cd\n0.364743 0.035976 0.397814 Cd\n0.000000 0.198355 0.500000 Cd\n0.918809 0.642793 0.750000 Cd\n0.198355 0.198355 0.500000 Cd\n0.671234 0.035976 0.102186 Cd\n0.600273 0.399727 0.448073 Cd\n0.765541 0.531082 0.341532 Cd\n0.765541 0.531082 0.158468 Cd\n0.964024 0.328766 0.102186 Cd\n0.666667 0.333333 0.595684 Cd\n0.276016 0.918809 0.250000 Cd\n0.468918 0.234459 0.341532 Cd\n0.035976 0.364743 0.602186 Cd\n0.333333 0.666667 0.750000 Cd\n0.723984 0.081191 0.750000 Cd\n0.035976 0.364743 0.897814 Cd\n0.801645 0.000000 0.500000 Cd\n0.600273 0.200545 0.448073 Cd\n0.671234 0.035976 0.397814 Cd\n0.357207 0.081191 0.750000 Cd\n0.918809 0.276016 0.750000 Cd\n0.000000 0.801645 0.000000 Cd\n0.439363 0.560637 0.146204 Cd\n0.121275 0.560637 0.353796 Cd\n0.500000 0.000000 0.500000 Cd\n0.907612 0.815224 0.844277 Cd\n0.092388 0.184776 0.155723 Cd\n0.035976 0.671234 0.602186 Cd\n0.328766 0.364743 0.602186 Cd\n0.560637 0.121275 0.853796 Cd\n0.200545 0.600273 0.551927 Cd\n0.635257 0.671234 0.602186 Cd\n0.439363 0.560637 0.353796 Cd\n0.000000 0.000000 0.250000 Cd\n0.600273 0.200545 0.051927 Cd\n0.799455 0.399727 0.448073 Cd\n0.733011 0.466022 0.750000 Cd\n0.399727 0.799455 0.948073 Cd\n0.666667 0.333333 0.904316 Cd\n0.234459 0.468918 0.841532 Cd\n0.765541 0.234459 0.158468 Cd\n0.276016 0.357207 0.250000 Cd\n0.399727 0.600273 0.551927 Cd\n0.364743 0.035976 0.102186 Cd\n0.765541 0.234459 0.341532 Cd\n0.815224 0.907612 0.155723 Cd\n0.328766 0.964024 0.897814 Cd\n0.878725 0.439363 0.853796 Cd\n0.907612 0.815224 0.655723 Cd\n0.121275 0.560637 0.146204 Cd\n0.964024 0.328766 0.397814 Cd\n0.642793 0.723984 0.250000 Cd\n0.560637 0.439363 0.853796 Cd\n0.468918 0.234459 0.158468 Cd\n0.801645 0.801645 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184776 0.092388 0.655723 Cd\n0.198355 0.198355 0.000000 Cd\n0.198355 0.000000 0.500000 Cd\n0.081191 0.357207 0.250000 Cd\n0.671234 0.635257 0.397814 Cd\n0.531082 0.765541 0.658468 Cd\n0.799455 0.399727 0.051927 Cd\n0.364743 0.328766 0.102186 Cd\n0.234459 0.765541 0.841532 Cd\n0.666667 0.333333 0.250000 Cd\n0.439363 0.878725 0.146204 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234459 0.765541 0.658468 Cd\n0.333333 0.666667 0.404316 Cd\n0.198355 0.000000 0.000000 Cd\n0.081191 0.723984 0.250000 Cd\n0.000000 0.801645 0.500000 Cd\n0.635257 0.964024 0.897814 Cd\n0.500000 0.500000 0.500000 Cd\n0.184776 0.092388 0.844277 Cd\n0.533978 0.266989 0.750000 Cd\n0.092388 0.907612 0.155723 Cd\n0.907612 0.092388 0.844277 Cd\n0.560637 0.439363 0.646204 Cd\n0.357207 0.276016 0.750000 Cd\n0.266989 0.733011 0.250000 Cd\n0.964024 0.635257 0.397814 Cd\n0.333333 0.666667 0.095684 Cd\n0.266989 0.533978 0.250000 Cd\n0.801645 0.000000 0.000000 Cd\n0.642793 0.918809 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.878725 0.439363 0.646204 Cd\n0.328766 0.964024 0.602186 Cd\n0.000000 0.500000 0.000000 Cd\n0.092388 0.184776 0.344277 Cd\n0.399727 0.600273 0.948073 Cd\n0.234459 0.468918 0.658468 Cd\n0.723984 0.642793 0.750000 Cd\n0.399727 0.799455 0.551927 Cd\n0.466022 0.733011 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.233539777495766,
"density_atomic": 0.041541371688978944,
"volume": 3418.2790366951954,
"volume_molar": 14.49673064502512,
"formula_full": "Sm26 Cd116",
"formula_reduced": "Sm13Cd58",
"formula_anonymous": "A13B58",
"energy": -262.53992928,
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"band_gap": 0.0,
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"total_magnetization": 0.0133897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.099000Z",
"spacegroup": 194
},
{
"id": "mp-1087550",
"created_at": "2022-09-04T14:41:01.769203Z",
"structure_string": "Ce12 Se24\n1.0\n11.608282 11.929446 0.000000\n-11.608282 11.929446 0.000000\n0.000000 2.712599 12.340876\nCe Se\n12 24\ndirect\n0.009345 0.785258 0.955949 Ce\n0.785258 0.009345 0.955949 Ce\n0.990655 0.214742 0.044051 Ce\n0.214742 0.990655 0.044051 Ce\n0.878467 0.654491 0.350036 Ce\n0.654491 0.878467 0.350036 Ce\n0.121533 0.345509 0.649964 Ce\n0.345509 0.121533 0.649964 Ce\n0.106691 0.667844 0.587655 Ce\n0.667844 0.106691 0.587655 Ce\n0.893309 0.332156 0.412345 Ce\n0.332156 0.893309 0.412345 Ce\n0.141261 0.858739 0.000000 Se\n0.858739 0.141261 0.000000 Se\n0.900604 0.900604 0.893921 Se\n0.099396 0.099396 0.106079 Se\n0.939388 0.686703 0.136072 Se\n0.686703 0.939388 0.136072 Se\n0.060612 0.313297 0.863928 Se\n0.313297 0.060612 0.863928 Se\n0.055501 0.696209 0.793406 Se\n0.696209 0.055501 0.793406 Se\n0.944499 0.303791 0.206594 Se\n0.303791 0.944499 0.206594 Se\n0.735038 0.735038 0.387345 Se\n0.264962 0.264962 0.612655 Se\n0.854465 0.491973 0.409699 Se\n0.491973 0.854465 0.409699 Se\n0.145535 0.508027 0.590301 Se\n0.508027 0.145535 0.590301 Se\n0.985350 0.705585 0.467361 Se\n0.705585 0.985350 0.467361 Se\n0.014650 0.294415 0.532639 Se\n0.294415 0.014650 0.532639 Se\n0.238689 0.761311 0.500000 Se\n0.761311 0.238689 0.500000 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.7375401939623716,
"density_atomic": 0.010532665477809866,
"volume": 3417.9382299613053,
"volume_molar": 57.17584758281175,
"formula_full": "Ce12 Se24",
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"updated_at": "2021-11-28T01:35:13.584000Z",
"spacegroup": 12
},
{
"id": "mp-1185596",
"created_at": "2022-09-04T14:43:03.408504Z",
"structure_string": "Mg149 Al1\n1.0\n13.786640 -7.959725 -0.000000\n-0.000000 15.919449 0.000000\n-0.000000 0.000000 15.573014\nMg Al\n149 1\ndirect\n0.198046 0.000832 -0.000000 Mg\n0.802786 0.000832 -0.000000 Mg\n0.999168 0.197214 -0.000000 Mg\n0.198046 0.197214 -0.000000 Mg\n0.800342 0.199658 -0.000000 Mg\n0.399316 0.199658 -0.000000 Mg\n0.599886 0.199771 -0.000000 Mg\n0.199322 0.398643 -0.000000 Mg\n0.000066 0.399563 -0.000000 Mg\n0.399497 0.399563 -0.000000 Mg\n0.800229 0.400115 -0.000000 Mg\n0.599886 0.400115 -0.000000 Mg\n0.400103 0.599896 -0.000000 Mg\n0.199793 0.599897 -0.000000 Mg\n0.000066 0.600502 -0.000000 Mg\n0.600437 0.600503 -0.000000 Mg\n0.800342 0.600684 -0.000000 Mg\n0.400103 0.800207 -0.000000 Mg\n0.199322 0.800678 -0.000000 Mg\n0.601357 0.800678 -0.000000 Mg\n0.999168 0.801954 -0.000000 Mg\n0.802786 0.801954 -0.000000 Mg\n0.600437 0.999935 -0.000000 Mg\n0.399497 0.999935 -0.000000 Mg\n0.065744 0.131488 0.164699 Mg\n0.868514 0.934257 0.164699 Mg\n0.065744 0.934257 0.164699 Mg\n0.266136 0.332434 0.166120 Mg\n0.066298 0.332434 0.166120 Mg\n0.667565 0.733864 0.166120 Mg\n0.066298 0.733864 0.166120 Mg\n0.667565 0.933702 0.166120 Mg\n0.266136 0.933702 0.166120 Mg\n0.666666 0.333333 0.166558 Mg\n0.466673 0.533327 0.166379 Mg\n0.066655 0.533327 0.166379 Mg\n0.466673 0.933346 0.166379 Mg\n0.466692 0.133275 0.166470 Mg\n0.666583 0.133275 0.166470 Mg\n0.466692 0.333418 0.166470 Mg\n0.866725 0.333418 0.166470 Mg\n0.866725 0.533308 0.166470 Mg\n0.666583 0.533308 0.166470 Mg\n0.266507 0.533015 0.166518 Mg\n0.466985 0.733493 0.166518 Mg\n0.266507 0.733493 0.166518 Mg\n0.866346 0.133654 0.167081 Mg\n0.267308 0.133654 0.167081 Mg\n0.866346 0.732692 0.167081 Mg\n0.000000 0.000000 0.332907 Mg\n0.199417 0.999841 0.333126 Mg\n0.800424 0.999841 0.333126 Mg\n0.000160 0.199576 0.333126 Mg\n0.199417 0.199577 0.333126 Mg\n0.000160 0.800583 0.333126 Mg\n0.800424 0.800583 0.333126 Mg\n0.199910 0.399820 0.333036 Mg\n0.199910 0.800090 0.333036 Mg\n0.600181 0.800091 0.333036 Mg\n0.600252 0.999971 0.333113 Mg\n0.399719 0.999971 0.333113 Mg\n0.000029 0.399748 0.333113 Mg\n0.399719 0.399748 0.333113 Mg\n0.000029 0.600281 0.333113 Mg\n0.600252 0.600282 0.333113 Mg\n0.600005 0.200010 0.333067 Mg\n0.799990 0.399995 0.333067 Mg\n0.600005 0.399996 0.333067 Mg\n0.399881 0.199940 0.333286 Mg\n0.800059 0.199941 0.333286 Mg\n0.800059 0.600119 0.333286 Mg\n0.399991 0.600008 0.333143 Mg\n0.200018 0.600009 0.333143 Mg\n0.399991 0.799982 0.333143 Mg\n0.066510 0.133019 0.500000 Mg\n0.266355 0.133178 0.500000 Mg\n0.866822 0.133178 0.500000 Mg\n0.466613 0.133167 0.500000 Mg\n0.666554 0.133167 0.500000 Mg\n0.266588 0.333015 0.500000 Mg\n0.066427 0.333015 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466613 0.333446 0.500000 Mg\n0.866833 0.333446 0.500000 Mg\n0.266520 0.533041 0.500000 Mg\n0.066472 0.533235 0.500000 Mg\n0.466765 0.533236 0.500000 Mg\n0.866833 0.533387 0.500000 Mg\n0.666554 0.533387 0.500000 Mg\n0.266520 0.733480 0.500000 Mg\n0.466959 0.733480 0.500000 Mg\n0.666985 0.733412 0.500000 Mg\n0.066427 0.733412 0.500000 Mg\n0.866822 0.733645 0.500000 Mg\n0.466765 0.933528 0.500000 Mg\n0.866981 0.933491 0.500000 Mg\n0.066510 0.933491 0.500000 Mg\n0.266588 0.933573 0.500000 Mg\n0.666985 0.933574 0.500000 Mg\n0.399991 0.600008 0.666857 Mg\n0.200018 0.600009 0.666857 Mg\n0.399991 0.799982 0.666857 Mg\n0.399881 0.199940 0.666714 Mg\n0.800059 0.199941 0.666714 Mg\n0.800059 0.600119 0.666714 Mg\n0.600005 0.200010 0.666933 Mg\n0.799990 0.399995 0.666933 Mg\n0.600005 0.399996 0.666933 Mg\n0.600252 0.999971 0.666887 Mg\n0.399719 0.999971 0.666887 Mg\n0.000029 0.399748 0.666887 Mg\n0.399719 0.399748 0.666887 Mg\n0.000029 0.600281 0.666887 Mg\n0.600252 0.600282 0.666887 Mg\n0.199910 0.399820 0.666964 Mg\n0.199910 0.800090 0.666964 Mg\n0.600181 0.800091 0.666964 Mg\n0.199417 0.999841 0.666875 Mg\n0.800424 0.999841 0.666875 Mg\n0.000160 0.199576 0.666875 Mg\n0.199417 0.199577 0.666875 Mg\n0.000160 0.800583 0.666875 Mg\n0.800424 0.800583 0.666875 Mg\n0.000000 0.000000 0.667093 Mg\n0.866346 0.133654 0.832919 Mg\n0.267308 0.133654 0.832919 Mg\n0.866346 0.732692 0.832919 Mg\n0.266507 0.533015 0.833481 Mg\n0.466985 0.733493 0.833481 Mg\n0.266507 0.733493 0.833481 Mg\n0.466692 0.133275 0.833530 Mg\n0.666583 0.133275 0.833530 Mg\n0.466692 0.333418 0.833530 Mg\n0.866725 0.333418 0.833530 Mg\n0.866725 0.533308 0.833530 Mg\n0.666583 0.533308 0.833530 Mg\n0.466673 0.533327 0.833620 Mg\n0.066655 0.533327 0.833620 Mg\n0.466673 0.933346 0.833620 Mg\n0.666666 0.333333 0.833443 Mg\n0.266136 0.332434 0.833880 Mg\n0.066298 0.332434 0.833880 Mg\n0.667565 0.733864 0.833880 Mg\n0.066298 0.733864 0.833880 Mg\n0.667565 0.933702 0.833880 Mg\n0.266136 0.933702 0.833880 Mg\n0.065744 0.131488 0.835301 Mg\n0.868514 0.934257 0.835301 Mg\n0.065744 0.934257 0.835301 Mg\n0.000000 0.000000 -0.000000 Al\n",
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"elements": [
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],
"chemical_system": "Al-Mg",
"density": 1.7725380318731279,
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"volume": 3417.8983412634325,
"volume_molar": 13.722043276305937,
"formula_full": "Mg149 Al1",
"formula_reduced": "Mg149Al",
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"energy": -246.27247998,
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"band_gap": 0.4983999999999997,
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"updated_at": "2021-11-28T01:36:16.552000Z",
"spacegroup": 187
},
{
"id": "mp-1185565",
"created_at": "2022-09-04T14:48:26.974755Z",
"structure_string": "Mg149 Mo1\n1.0\n13.764174 -7.946752 0.000000\n-0.000000 15.893505 -0.000000\n-0.000000 0.000000 15.621470\nMg Mo\n149 1\ndirect\n0.397335 0.000492 -0.000000 Mg\n0.603156 0.000492 -0.000000 Mg\n0.191317 0.000774 -0.000000 Mg\n0.809458 0.000775 -0.000000 Mg\n0.999225 0.190544 -0.000000 Mg\n0.191317 0.190543 -0.000000 Mg\n0.599745 0.199490 -0.000000 Mg\n0.800472 0.199528 -0.000000 Mg\n0.399057 0.199529 -0.000000 Mg\n0.397335 0.396844 -0.000000 Mg\n0.999508 0.396844 -0.000000 Mg\n0.198903 0.397807 -0.000000 Mg\n0.599745 0.400255 -0.000000 Mg\n0.800510 0.400255 -0.000000 Mg\n0.400182 0.599818 -0.000000 Mg\n0.199636 0.599818 -0.000000 Mg\n0.800472 0.600943 -0.000000 Mg\n0.999508 0.602665 -0.000000 Mg\n0.603156 0.602665 -0.000000 Mg\n0.400182 0.800364 -0.000000 Mg\n0.198903 0.801096 -0.000000 Mg\n0.602193 0.801097 -0.000000 Mg\n0.999225 0.808683 -0.000000 Mg\n0.809458 0.808683 -0.000000 Mg\n0.063770 0.127541 0.158029 Mg\n0.063770 0.936229 0.158029 Mg\n0.872459 0.936230 0.158029 Mg\n0.265366 0.332046 0.165905 Mg\n0.066680 0.332046 0.165905 Mg\n0.667953 0.734634 0.165905 Mg\n0.066680 0.734634 0.165905 Mg\n0.667953 0.933319 0.165905 Mg\n0.265366 0.933320 0.165905 Mg\n0.466648 0.533351 0.166132 Mg\n0.066703 0.533352 0.166132 Mg\n0.466648 0.933297 0.166132 Mg\n0.266606 0.533212 0.166433 Mg\n0.266606 0.733394 0.166433 Mg\n0.466787 0.733394 0.166433 Mg\n0.865898 0.134101 0.166364 Mg\n0.268202 0.134101 0.166364 Mg\n0.865898 0.731798 0.166364 Mg\n0.466787 0.133551 0.166781 Mg\n0.666764 0.133551 0.166781 Mg\n0.466787 0.333236 0.166781 Mg\n0.866448 0.333236 0.166781 Mg\n0.866448 0.533212 0.166781 Mg\n0.666764 0.533213 0.166781 Mg\n0.666667 0.333333 0.166493 Mg\n0.800799 0.999647 0.330895 Mg\n0.198848 0.999648 0.330895 Mg\n0.198848 0.199201 0.330895 Mg\n0.000353 0.199201 0.330895 Mg\n0.000353 0.801152 0.330895 Mg\n0.800799 0.801152 0.330895 Mg\n-0.000000 -0.000000 0.332863 Mg\n0.399399 0.999870 0.332735 Mg\n0.600472 0.999870 0.332735 Mg\n0.000130 0.399528 0.332735 Mg\n0.399399 0.399528 0.332735 Mg\n0.600472 0.600601 0.332735 Mg\n0.000130 0.600602 0.332735 Mg\n0.200127 0.400253 0.333382 Mg\n0.200127 0.799874 0.333382 Mg\n0.599747 0.799874 0.333382 Mg\n0.599854 0.199708 0.333420 Mg\n0.800292 0.400146 0.333420 Mg\n0.599854 0.400146 0.333420 Mg\n0.400003 0.200002 0.333641 Mg\n0.799999 0.200002 0.333641 Mg\n0.799999 0.599997 0.333641 Mg\n0.400014 0.599985 0.333449 Mg\n0.199971 0.599986 0.333449 Mg\n0.400014 0.800030 0.333449 Mg\n0.266083 0.133042 0.500000 Mg\n0.866958 0.133042 0.500000 Mg\n0.066582 0.133162 0.500000 Mg\n0.667026 0.133833 0.500000 Mg\n0.466807 0.133833 0.500000 Mg\n0.066318 0.332689 0.500000 Mg\n0.266371 0.332689 0.500000 Mg\n0.466807 0.332974 0.500000 Mg\n0.866167 0.332974 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266355 0.532711 0.500000 Mg\n0.467185 0.532816 0.500000 Mg\n0.065630 0.532816 0.500000 Mg\n0.667026 0.533192 0.500000 Mg\n0.866167 0.533192 0.500000 Mg\n0.266355 0.733645 0.500000 Mg\n0.467289 0.733645 0.500000 Mg\n0.667311 0.733629 0.500000 Mg\n0.066318 0.733629 0.500000 Mg\n0.866958 0.733917 0.500000 Mg\n0.866838 0.933419 0.500000 Mg\n0.066582 0.933419 0.500000 Mg\n0.266371 0.933682 0.500000 Mg\n0.667311 0.933682 0.500000 Mg\n0.467185 0.934370 0.500000 Mg\n0.400003 0.200002 0.666358 Mg\n0.799999 0.200002 0.666358 Mg\n0.799999 0.599997 0.666358 Mg\n0.400014 0.599985 0.666551 Mg\n0.199971 0.599986 0.666551 Mg\n0.400014 0.800030 0.666551 Mg\n0.599854 0.199708 0.666580 Mg\n0.800292 0.400146 0.666580 Mg\n0.599854 0.400146 0.666580 Mg\n0.200127 0.400253 0.666617 Mg\n0.200127 0.799874 0.666617 Mg\n0.599747 0.799874 0.666617 Mg\n0.399399 0.999870 0.667265 Mg\n0.600472 0.999870 0.667265 Mg\n0.000130 0.399528 0.667265 Mg\n0.399399 0.399528 0.667265 Mg\n0.600472 0.600601 0.667265 Mg\n0.000130 0.600602 0.667265 Mg\n-0.000000 -0.000000 0.667137 Mg\n0.800799 0.999647 0.669105 Mg\n0.198848 0.999648 0.669105 Mg\n0.198848 0.199201 0.669105 Mg\n0.000353 0.199201 0.669105 Mg\n0.000353 0.801152 0.669105 Mg\n0.800799 0.801152 0.669105 Mg\n0.666667 0.333333 0.833507 Mg\n0.466787 0.133551 0.833219 Mg\n0.666764 0.133551 0.833219 Mg\n0.466787 0.333236 0.833219 Mg\n0.866448 0.333236 0.833219 Mg\n0.866448 0.533212 0.833219 Mg\n0.666764 0.533213 0.833219 Mg\n0.865898 0.134101 0.833636 Mg\n0.268202 0.134101 0.833636 Mg\n0.865898 0.731798 0.833636 Mg\n0.266606 0.533212 0.833568 Mg\n0.266606 0.733394 0.833568 Mg\n0.466787 0.733394 0.833568 Mg\n0.466648 0.533351 0.833867 Mg\n0.066703 0.533352 0.833867 Mg\n0.466648 0.933297 0.833867 Mg\n0.265366 0.332046 0.834095 Mg\n0.066680 0.332046 0.834095 Mg\n0.667953 0.734634 0.834095 Mg\n0.066680 0.734634 0.834095 Mg\n0.667953 0.933319 0.834095 Mg\n0.265366 0.933320 0.834095 Mg\n0.063770 0.127541 0.841971 Mg\n0.063770 0.936229 0.841971 Mg\n0.872459 0.936230 0.841971 Mg\n0.000000 -0.000000 -0.000000 Mo\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo",
"density": 1.8063208857646935,
"density_atomic": 0.04389343033703278,
"volume": 3417.3679033111557,
"volume_molar": 13.719913694963902,
"formula_full": "Mg149 Mo1",
"formula_reduced": "Mg149Mo",
"formula_anonymous": "AB149",
"energy": -251.38707237,
"energy_per_atom": -1.6759138158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.38707237,
"band_gap": 0.1422000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.193772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
"id": "mp-1185578",
"created_at": "2022-09-04T14:41:53.387791Z",
"structure_string": "Mg149 S1\n1.0\n13.774409 -7.952662 -0.000000\n0.000000 15.905325 0.000000\n0.000000 -0.000000 15.595728\nMg S\n149 1\ndirect\n0.802670 0.001898 -0.000000 Mg\n0.199229 0.001898 -0.000000 Mg\n0.199229 0.197330 -0.000000 Mg\n0.998102 0.197331 -0.000000 Mg\n0.800308 0.199692 -0.000000 Mg\n0.399385 0.199692 -0.000000 Mg\n0.600414 0.200827 -0.000000 Mg\n0.199111 0.398223 -0.000000 Mg\n0.600414 0.399586 -0.000000 Mg\n0.799174 0.399586 -0.000000 Mg\n0.000269 0.400244 -0.000000 Mg\n0.399976 0.400244 -0.000000 Mg\n0.599756 0.600024 -0.000000 Mg\n0.000269 0.600024 -0.000000 Mg\n0.399566 0.600435 -0.000000 Mg\n0.200869 0.600435 -0.000000 Mg\n0.800308 0.600615 -0.000000 Mg\n0.399566 0.799131 -0.000000 Mg\n0.601777 0.800889 -0.000000 Mg\n0.199111 0.800889 -0.000000 Mg\n0.998102 0.800771 -0.000000 Mg\n0.802670 0.800771 -0.000000 Mg\n0.599756 0.999731 -0.000000 Mg\n0.399976 0.999731 -0.000000 Mg\n0.065390 0.130779 0.164866 Mg\n0.065390 0.934610 0.164866 Mg\n0.869221 0.934611 0.164866 Mg\n0.265764 0.331962 0.165586 Mg\n0.066198 0.331962 0.165586 Mg\n0.668038 0.734236 0.165586 Mg\n0.066198 0.734236 0.165586 Mg\n0.668038 0.933802 0.165586 Mg\n0.265764 0.933802 0.165586 Mg\n0.266353 0.532705 0.165843 Mg\n0.266353 0.733647 0.165843 Mg\n0.467294 0.733647 0.165843 Mg\n0.666666 0.333333 0.165932 Mg\n0.466607 0.133617 0.166091 Mg\n0.667011 0.133618 0.166091 Mg\n0.866382 0.332988 0.166091 Mg\n0.466607 0.332989 0.166091 Mg\n0.667011 0.533392 0.166091 Mg\n0.866382 0.533392 0.166091 Mg\n0.066898 0.533449 0.166068 Mg\n0.466551 0.533450 0.166068 Mg\n0.466551 0.933102 0.166068 Mg\n0.266925 0.133463 0.167079 Mg\n0.866537 0.133463 0.167079 Mg\n0.866537 0.733074 0.167079 Mg\n0.000000 0.000000 0.331021 Mg\n0.199877 0.399756 0.332183 Mg\n0.199877 0.800123 0.332183 Mg\n0.600245 0.800123 0.332183 Mg\n0.399808 0.600192 0.332567 Mg\n0.200385 0.600192 0.332567 Mg\n0.399808 0.799614 0.332567 Mg\n0.600209 0.200419 0.332670 Mg\n0.799580 0.399791 0.332670 Mg\n0.600209 0.399791 0.332670 Mg\n0.800174 0.199826 0.332687 Mg\n0.399652 0.199826 0.332687 Mg\n0.800174 0.600348 0.332687 Mg\n0.399939 0.999775 0.333114 Mg\n0.599837 0.999776 0.333114 Mg\n0.000224 0.400164 0.333114 Mg\n0.399939 0.400164 0.333114 Mg\n0.000224 0.600061 0.333114 Mg\n0.599837 0.600061 0.333114 Mg\n0.199539 0.999793 0.333567 Mg\n0.800254 0.999793 0.333567 Mg\n0.199539 0.199746 0.333567 Mg\n0.000207 0.199746 0.333567 Mg\n0.800254 0.800461 0.333567 Mg\n0.000207 0.800461 0.333567 Mg\n0.066367 0.132735 0.500000 Mg\n0.266604 0.133302 0.500000 Mg\n0.866698 0.133302 0.500000 Mg\n0.466498 0.133046 0.500000 Mg\n0.666547 0.133046 0.500000 Mg\n0.066895 0.333131 0.500000 Mg\n0.266236 0.333131 0.500000 Mg\n0.466498 0.333452 0.500000 Mg\n0.866954 0.333452 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266329 0.532659 0.500000 Mg\n0.666547 0.533501 0.500000 Mg\n0.866954 0.533501 0.500000 Mg\n0.466643 0.533356 0.500000 Mg\n0.066713 0.533357 0.500000 Mg\n0.467341 0.733671 0.500000 Mg\n0.266329 0.733671 0.500000 Mg\n0.866698 0.733396 0.500000 Mg\n0.066895 0.733764 0.500000 Mg\n0.666869 0.733764 0.500000 Mg\n0.466643 0.933287 0.500000 Mg\n0.666869 0.933105 0.500000 Mg\n0.266236 0.933105 0.500000 Mg\n0.066367 0.933633 0.500000 Mg\n0.867265 0.933633 0.500000 Mg\n0.199539 0.999793 0.666433 Mg\n0.800254 0.999793 0.666433 Mg\n0.199539 0.199746 0.666433 Mg\n0.000207 0.199746 0.666433 Mg\n0.800254 0.800461 0.666433 Mg\n0.000207 0.800461 0.666433 Mg\n0.399939 0.999775 0.666885 Mg\n0.599837 0.999776 0.666885 Mg\n0.000224 0.400164 0.666885 Mg\n0.399939 0.400164 0.666885 Mg\n0.000224 0.600061 0.666885 Mg\n0.599837 0.600061 0.666885 Mg\n0.800174 0.199826 0.667312 Mg\n0.399652 0.199826 0.667312 Mg\n0.800174 0.600348 0.667312 Mg\n0.600209 0.200419 0.667330 Mg\n0.799580 0.399791 0.667330 Mg\n0.600209 0.399791 0.667330 Mg\n0.399808 0.600192 0.667433 Mg\n0.200385 0.600192 0.667433 Mg\n0.399808 0.799614 0.667433 Mg\n0.199877 0.399756 0.667818 Mg\n0.199877 0.800123 0.667818 Mg\n0.600245 0.800123 0.667818 Mg\n0.000000 0.000000 0.668979 Mg\n0.266925 0.133463 0.832921 Mg\n0.866537 0.133463 0.832921 Mg\n0.866537 0.733074 0.832921 Mg\n0.066898 0.533449 0.833932 Mg\n0.466551 0.533450 0.833932 Mg\n0.466551 0.933102 0.833932 Mg\n0.466607 0.133617 0.833909 Mg\n0.667011 0.133618 0.833909 Mg\n0.866382 0.332988 0.833909 Mg\n0.466607 0.332989 0.833909 Mg\n0.667011 0.533392 0.833909 Mg\n0.866382 0.533392 0.833909 Mg\n0.666666 0.333333 0.834067 Mg\n0.266353 0.532705 0.834158 Mg\n0.266353 0.733647 0.834158 Mg\n0.467294 0.733647 0.834158 Mg\n0.265764 0.331962 0.834413 Mg\n0.066198 0.331962 0.834413 Mg\n0.668038 0.734236 0.834413 Mg\n0.066198 0.734236 0.834413 Mg\n0.668038 0.933802 0.834413 Mg\n0.265764 0.933802 0.834413 Mg\n0.065390 0.130779 0.835134 Mg\n0.065390 0.934610 0.835134 Mg\n0.869221 0.934611 0.835134 Mg\n0.000000 0.000000 -0.000000 S\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 1.7755717383452254,
"density_atomic": 0.04390056250628035,
"volume": 3416.812711193421,
"volume_molar": 13.717684731576005,
"formula_full": "Mg149 S1",
"formula_reduced": "Mg149S",
"formula_anonymous": "AB149",
"energy": -247.3030997,
"energy_per_atom": -1.6486873313333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.80009970000003,
"band_gap": 0.1533000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.076000Z",
"spacegroup": 187
}
]
}