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{
"count": 146323,
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"results": [
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-1215118",
"created_at": "2022-09-04T14:47:59.535653Z",
"structure_string": "Ag64 Hg4 As16 S60\n1.0\n-13.213955 -7.654651 0.145078\n-13.213955 7.654651 0.145078\n0.039138 -0.000000 -15.957055\nAg Hg As S\n64 4 16 60\ndirect\n0.486563 0.949063 0.586012 Ag\n0.050937 0.513437 0.413988 Ag\n0.680782 0.982099 0.588615 Ag\n0.017901 0.319218 0.411385 Ag\n0.202987 0.951025 0.587536 Ag\n0.048975 0.797013 0.412464 Ag\n0.092720 0.645292 0.785494 Ag\n0.354708 0.907280 0.214506 Ag\n0.581951 0.649936 0.804001 Ag\n0.350064 0.418050 0.195999 Ag\n0.618943 0.016791 0.001661 Ag\n0.983209 0.381057 0.998339 Ag\n0.378741 0.150058 0.801663 Ag\n0.849942 0.621259 0.198337 Ag\n0.800992 0.791639 0.401628 Ag\n0.208361 0.199008 0.598372 Ag\n0.078972 0.153234 0.807328 Ag\n0.846766 0.921028 0.192672 Ag\n0.114393 0.754755 0.998950 Ag\n0.245245 0.885607 0.001050 Ag\n0.008281 0.991719 -0.000000 Ag\n0.649839 0.117349 0.205634 Ag\n0.882651 0.350161 0.794366 Ag\n0.182526 0.756685 0.586640 Ag\n0.243315 0.817474 0.413360 Ag\n0.477087 0.884708 0.000117 Ag\n0.115292 0.522913 0.999883 Ag\n0.338950 0.661050 -0.000000 Ag\n0.603331 0.248188 0.997764 Ag\n0.751812 0.396669 0.002236 Ag\n0.536803 0.021750 0.415420 Ag\n0.978250 0.463197 0.584580 Ag\n0.384971 0.648520 0.807319 Ag\n0.351480 0.615029 0.192681 Ag\n0.707422 0.793096 0.998799 Ag\n0.206904 0.292578 0.001201 Ag\n0.683068 0.261148 0.586373 Ag\n0.738852 0.316932 0.413627 Ag\n0.853728 0.115633 0.201181 Ag\n0.884367 0.146272 0.798819 Ag\n0.554724 0.292584 0.414536 Ag\n0.707416 0.445276 0.585464 Ag\n0.385783 0.342996 0.803306 Ag\n0.657004 0.614217 0.196694 Ag\n0.526826 0.828648 0.414743 Ag\n0.171352 0.473174 0.585257 Ag\n0.378674 0.856815 0.789788 Ag\n0.143185 0.621326 0.210212 Ag\n0.887046 0.841877 0.806853 Ag\n0.158123 0.112954 0.193147 Ag\n0.929853 0.975415 0.594839 Ag\n0.024585 0.070147 0.405161 Ag\n0.425964 0.476314 0.595350 Ag\n0.523686 0.574036 0.404650 Ag\n0.398676 0.103148 0.998525 Ag\n0.896852 0.601324 0.001475 Ag\n0.588938 0.146857 0.791715 Ag\n0.853143 0.411062 0.208285 Ag\n0.689972 0.713508 0.594052 Ag\n0.286492 0.310028 0.405948 Ag\n0.881121 0.650932 0.803061 Ag\n0.349068 0.118879 0.196939 Ag\n0.529004 0.470996 -0.000000 Ag\n0.815231 0.184769 -0.000000 Ag\n0.867644 0.883958 0.000633 Hg\n0.116042 0.132356 0.999367 Hg\n0.359200 0.386859 0.001292 Hg\n0.613141 0.640800 0.998708 Hg\n0.448595 0.710041 0.575625 As\n0.289959 0.551405 0.424375 As\n0.440416 0.224977 0.574107 As\n0.775023 0.559584 0.425893 As\n0.785476 0.044708 0.424945 As\n0.955292 0.214524 0.575055 As\n0.606966 0.891495 0.788239 As\n0.108505 0.393034 0.211761 As\n0.109407 0.392034 0.788308 As\n0.607966 0.890593 0.211692 As\n0.119508 0.879320 0.788856 As\n0.120680 0.880492 0.211144 As\n0.623512 0.377226 0.211192 As\n0.622774 0.376488 0.788808 As\n0.272600 0.065626 0.425095 As\n0.934374 0.727400 0.574905 As\n0.630127 0.115291 0.363279 S\n0.884709 0.369873 0.636721 S\n0.083394 0.916606 0.500000 S\n0.596408 0.161105 0.634815 S\n0.838895 0.403592 0.365185 S\n0.547225 0.298542 0.146701 S\n0.701458 0.452775 0.853299 S\n0.860219 0.872822 0.652450 S\n0.127178 0.139781 0.347550 S\n0.183063 0.472375 0.854373 S\n0.527625 0.816937 0.145627 S\n0.690032 0.739446 0.854323 S\n0.260554 0.309968 0.145677 S\n0.200789 0.951738 0.855466 S\n0.048262 0.799211 0.144534 S\n0.382833 0.868138 0.633086 S\n0.131862 0.617167 0.366914 S\n0.958251 0.461372 0.855677 S\n0.538628 0.041749 0.144323 S\n0.358042 0.654759 0.649424 S\n0.345241 0.641958 0.350576 S\n0.694927 0.225567 0.856814 S\n0.774433 0.305073 0.143186 S\n0.947650 0.224373 0.934650 S\n0.775627 0.052350 0.065350 S\n0.444830 0.727233 0.933544 S\n0.272767 0.555170 0.066456 S\n0.192118 0.240404 0.855826 S\n0.759596 0.807882 0.144174 S\n0.456141 0.961353 0.856191 S\n0.038647 0.543859 0.143809 S\n0.648936 0.862510 0.499374 S\n0.137490 0.351064 0.500626 S\n0.387751 0.129203 0.643741 S\n0.870797 0.612249 0.356259 S\n0.354642 0.372414 0.648534 S\n0.627586 0.645358 0.351466 S\n0.598280 0.629728 0.647061 S\n0.370272 0.401720 0.352939 S\n0.844116 0.137871 0.359121 S\n0.862129 0.155884 0.640879 S\n0.578610 0.421390 0.500000 S\n0.094345 0.654485 0.628853 S\n0.345515 0.905655 0.371147 S\n0.361420 0.126047 0.355890 S\n0.873953 0.638580 0.644110 S\n0.471352 0.457405 0.855856 S\n0.542595 0.528648 0.144144 S\n0.682120 0.970201 0.855158 S\n0.029799 0.317880 0.144842 S\n0.954251 0.715945 0.934552 S\n0.284055 0.045749 0.065448 S\n0.189595 0.728123 0.855891 S\n0.271877 0.810405 0.144109 S\n0.868390 0.898816 0.348484 S\n0.101184 0.131610 0.651516 S\n0.453066 0.220391 0.933778 S\n0.779609 0.546934 0.066222 S\n0.967000 0.961969 0.854644 S\n0.038031 0.033000 0.145356 S\n",
"nsites": 144,
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"elements": [
"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Hg-S",
"density": 5.570458732955031,
"density_atomic": 0.044610103567203796,
"volume": 3227.9682960849505,
"volume_molar": 13.499499616556202,
"formula_full": "Ag64 Hg4 As16 S60",
"formula_reduced": "Ag16HgAs4S15",
"formula_anonymous": "AB4C15D16",
"energy": -548.51314077,
"energy_per_atom": -3.8091190331249996,
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"band_gap": 1.1012,
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"updated_at": "2021-11-28T01:38:25.466000Z",
"spacegroup": 5
},
{
"id": "mp-1080370",
"created_at": "2022-09-04T14:42:59.184389Z",
"structure_string": "Ce16 Se32\n1.0\n8.727435 0.000000 0.000000\n0.000000 19.166242 0.000000\n0.000000 0.000000 19.299617\nCe Se\n16 32\ndirect\n0.971014 0.402138 0.700787 Ce\n0.971014 0.597862 0.299213 Ce\n0.028986 0.097862 0.200787 Ce\n0.028986 0.902138 0.799213 Ce\n0.739953 0.423365 0.154774 Ce\n0.739953 0.576635 0.845226 Ce\n0.260047 0.076635 0.654774 Ce\n0.260047 0.923365 0.345226 Ce\n0.472008 0.700522 0.402701 Ce\n0.472008 0.299478 0.597299 Ce\n0.527992 0.799478 0.902701 Ce\n0.527992 0.200522 0.097299 Ce\n0.763659 0.344695 0.923656 Ce\n0.763659 0.655305 0.076344 Ce\n0.236341 0.155305 0.423656 Ce\n0.236341 0.844695 0.576344 Ce\n0.251060 0.390008 0.639017 Se\n0.251060 0.609992 0.360983 Se\n0.748940 0.109992 0.139017 Se\n0.748940 0.890008 0.860983 Se\n0.751840 0.638320 0.391054 Se\n0.751840 0.361680 0.608946 Se\n0.248160 0.861680 0.891054 Se\n0.248160 0.138320 0.108946 Se\n0.456946 0.816291 0.320821 Se\n0.456946 0.183709 0.679179 Se\n0.543054 0.683709 0.820821 Se\n0.543054 0.316291 0.179179 Se\n0.959243 0.320680 0.816220 Se\n0.959243 0.679320 0.183780 Se\n0.040757 0.179320 0.316220 Se\n0.040757 0.820680 0.683780 Se\n0.081097 0.962341 0.235956 Se\n0.081097 0.037659 0.764044 Se\n0.918903 0.537659 0.735956 Se\n0.918903 0.462341 0.264044 Se\n0.581700 0.236083 0.962899 Se\n0.581700 0.763917 0.037101 Se\n0.418300 0.263917 0.462899 Se\n0.418300 0.736083 0.537101 Se\n0.090973 0.879745 0.456029 Se\n0.090973 0.120255 0.543972 Se\n0.909027 0.620255 0.956028 Se\n0.909027 0.379745 0.043971 Se\n0.594258 0.455671 0.879933 Se\n0.594258 0.544329 0.120067 Se\n0.405742 0.044329 0.379933 Se\n0.405742 0.955671 0.620067 Se\n",
"nsites": 48,
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"elements": [
"Ce",
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],
"chemical_system": "Ce-Se",
"density": 2.4528191330954394,
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"volume": 3228.2880678846427,
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"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
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"energy": -274.70460598,
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"updated_at": "2021-11-28T01:35:58.524000Z",
"spacegroup": 18
},
{
"id": "mp-667356",
"created_at": "2022-09-04T14:41:12.853113Z",
"structure_string": "P16 Ru16 C64 O48 F48\n1.0\n10.620326 0.000000 0.000000\n0.000000 10.493114 0.000000\n0.000000 0.002538 28.980089\nP Ru C O F\n16 16 64 48 48\ndirect\n0.099786 0.288911 0.347445 P\n0.599786 0.711089 0.152555 P\n0.216695 0.371460 0.916288 P\n0.400214 0.288911 0.847445 P\n0.783305 0.628540 0.083712 P\n0.233031 0.098610 0.402974 P\n0.900214 0.711089 0.652555 P\n0.131542 0.241330 0.832177 P\n0.868458 0.758670 0.167823 P\n0.283305 0.371460 0.416288 P\n0.266969 0.098610 0.902974 P\n0.716695 0.628540 0.583712 P\n0.368458 0.241330 0.332177 P\n0.631542 0.758670 0.667823 P\n0.733031 0.901390 0.097026 P\n0.766969 0.901390 0.597026 P\n0.236547 0.448886 0.836806 Ru\n0.084308 0.260279 0.430874 Ru\n0.440107 0.199090 0.410740 Ru\n0.559893 0.800910 0.589260 Ru\n0.763453 0.551114 0.163194 Ru\n0.940107 0.800910 0.089260 Ru\n0.805720 0.907722 0.680220 Ru\n0.415692 0.260279 0.930874 Ru\n0.305720 0.092278 0.819780 Ru\n0.736547 0.551114 0.663194 Ru\n0.915692 0.739721 0.569126 Ru\n0.694280 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"elements": [
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],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3452753175353522,
"density_atomic": 0.05945101513276169,
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"volume_molar": 10.129584409201073,
"formula_full": "P16 Ru16 C64 O48 F48",
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"updated_at": "2021-11-28T01:35:15.215000Z",
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},
{
"id": "mp-27147",
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"structure_string": "Rb24 Bi8 Br48\n1.0\n8.655419 0.000000 0.000000\n0.000000 13.665252 0.000000\n0.000000 0.000000 27.337460\nRb Bi Br\n24 8 48\ndirect\n0.566069 0.344426 0.341071 Rb\n0.063204 0.178660 0.046163 Rb\n0.563204 0.321340 0.953837 Rb\n0.436796 0.678660 0.453837 Rb\n0.936796 0.821340 0.546163 Rb\n0.936796 0.821340 0.953837 Rb\n0.436796 0.678660 0.046163 Rb\n0.563204 0.321340 0.546163 Rb\n0.069802 0.493768 0.159251 Rb\n0.569802 0.006232 0.840749 Rb\n0.430198 0.993768 0.340749 Rb\n0.930198 0.506232 0.659251 Rb\n0.930198 0.506232 0.840749 Rb\n0.430198 0.993768 0.159251 Rb\n0.569802 0.006232 0.659251 Rb\n0.069802 0.493768 0.340749 Rb\n0.063204 0.178660 0.453837 Rb\n0.066069 0.155574 0.841071 Rb\n0.933931 0.844426 0.341071 Rb\n0.433931 0.655574 0.658929 Rb\n0.433931 0.655574 0.841071 Rb\n0.933931 0.844426 0.158929 Rb\n0.066069 0.155574 0.658929 Rb\n0.566069 0.344426 0.158929 Rb\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.002545 0.830499 0.750000 Bi\n0.502545 0.669501 0.250000 Bi\n0.497455 0.330499 0.750000 Bi\n0.997455 0.169501 0.250000 Bi\n0.790376 0.771298 0.827903 Br\n0.826700 0.384774 0.431105 Br\n0.326700 0.115226 0.568895 Br\n0.673300 0.884774 0.068895 Br\n0.283227 0.435322 0.451686 Br\n0.173300 0.615226 0.568895 Br\n0.673300 0.884774 0.431105 Br\n0.326700 0.115226 0.931105 Br\n0.854971 0.361862 0.250000 Br\n0.354971 0.138138 0.750000 Br\n0.645029 0.861862 0.250000 Br\n0.145029 0.638138 0.750000 Br\n0.141267 0.976517 0.250000 Br\n0.641267 0.523483 0.750000 Br\n0.358733 0.476517 0.250000 Br\n0.858733 0.023483 0.750000 Br\n0.209624 0.228702 0.172097 Br\n0.709624 0.271298 0.827903 Br\n0.290376 0.728702 0.327903 Br\n0.790376 0.771298 0.672097 Br\n0.173300 0.615226 0.931105 Br\n0.290376 0.728702 0.172097 Br\n0.709624 0.271298 0.672097 Br\n0.209624 0.228702 0.327903 Br\n0.795541 0.110125 0.172166 Br\n0.295541 0.389875 0.827834 Br\n0.704459 0.610125 0.327834 Br\n0.204459 0.889875 0.672166 Br\n0.204459 0.889875 0.827834 Br\n0.704459 0.610125 0.172166 Br\n0.295541 0.389875 0.672166 Br\n0.795541 0.110125 0.327834 Br\n0.004039 0.669467 0.061766 Br\n0.504039 0.830533 0.938234 Br\n0.495961 0.169467 0.438234 Br\n0.995961 0.330533 0.561766 Br\n0.995961 0.330533 0.938234 Br\n0.495961 0.169467 0.061766 Br\n0.504039 0.830533 0.561766 Br\n0.004039 0.669467 0.438234 Br\n0.283227 0.435322 0.048314 Br\n0.783227 0.064678 0.951686 Br\n0.216773 0.935322 0.451686 Br\n0.716773 0.564678 0.548314 Br\n0.716773 0.564678 0.951686 Br\n0.216773 0.935322 0.048314 Br\n0.783227 0.064678 0.548314 Br\n0.826700 0.384774 0.068895 Br\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Br-Rb",
"density": 3.881670370054772,
"density_atomic": 0.024741503362344555,
"volume": 3233.4332650843025,
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"formula_full": "Rb24 Bi8 Br48",
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"updated_at": "2021-11-28T01:38:17.278000Z",
"spacegroup": 62
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 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"formation_energy_per_atom": null,
"energy_uncorrected": -1137.93155409,
"band_gap": 5.6478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-1207314",
"created_at": "2022-09-04T14:41:14.815999Z",
"structure_string": "Ho2 Ag1 Sb3\n1.0\n9.034712 0.000000 0.000000\n0.000000 9.034712 0.000000\n0.000000 0.000000 39.814721\nHo Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243105 Ho\n0.500000 0.500000 0.756895 Ho\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.691142 Sb\n0.500000 0.500000 0.308858 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Ag",
"Sb"
],
"chemical_system": "Ag-Ho-Sb",
"density": 0.4102958467316628,
"density_atomic": 0.0018462008536160091,
"volume": 3249.917249387178,
"volume_molar": 326.1909855693602,
"formula_full": "Ho2 Ag1 Sb3",
"formula_reduced": "Ho2AgSb3",
"formula_anonymous": "AB2C3",
"energy": -11.15261398,
"energy_per_atom": -1.8587689966666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.57661398,
"band_gap": 0.1065999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8776555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.453000Z",
"spacegroup": 123
}
]
}