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{
"id": "mp-1205112",
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"structure_string": "Cs4 Na8 H12 S12 O48\n1.0\n10.716217 0.000000 0.000000\n0.000000 10.716217 0.000000\n0.000000 0.000000 10.716217\nCs Na H S O\n4 8 12 12 48\ndirect\n0.051997 0.948003 0.448003 Cs\n0.551997 0.551997 0.551997 Cs\n0.448003 0.051997 0.948003 Cs\n0.948003 0.448003 0.051997 Cs\n0.827647 0.827647 0.827647 Na\n0.172353 0.327647 0.672353 Na\n0.327647 0.672353 0.172353 Na\n0.672353 0.172353 0.327647 Na\n0.400661 0.900661 0.599339 Na\n0.900661 0.599339 0.400661 Na\n0.599339 0.400661 0.900661 Na\n0.099339 0.099339 0.099339 Na\n0.140968 0.827686 0.998702 H\n0.001298 0.640968 0.672314 H\n0.327686 0.501298 0.859032 H\n0.640968 0.672314 0.001298 H\n0.501298 0.859032 0.327686 H\n0.827686 0.998702 0.140968 H\n0.859032 0.327686 0.501298 H\n0.998702 0.140968 0.827686 H\n0.672314 0.001298 0.640968 H\n0.359032 0.172314 0.498702 H\n0.498702 0.359032 0.172314 H\n0.172314 0.498702 0.359032 H\n0.984546 0.786930 0.121819 S\n0.878181 0.484546 0.713070 S\n0.286930 0.378181 0.015454 S\n0.484546 0.713070 0.878181 S\n0.378181 0.015454 0.286930 S\n0.786930 0.121819 0.984546 S\n0.015454 0.286930 0.378181 S\n0.121819 0.984546 0.786930 S\n0.713070 0.878181 0.484546 S\n0.515454 0.213070 0.621819 S\n0.621819 0.515454 0.213070 S\n0.213070 0.621819 0.515454 S\n0.124696 0.768884 0.069788 O\n0.930212 0.624696 0.731116 O\n0.268884 0.430212 0.875304 O\n0.624696 0.731116 0.930212 O\n0.430212 0.875304 0.268884 O\n0.768884 0.069788 0.124696 O\n0.875304 0.268884 0.430212 O\n0.069788 0.124696 0.768884 O\n0.731116 0.930212 0.624696 O\n0.375304 0.231116 0.569788 O\n0.569788 0.375304 0.231116 O\n0.231116 0.569788 0.375304 O\n0.970822 0.919669 0.157667 O\n0.842333 0.470822 0.580331 O\n0.419669 0.342333 0.029178 O\n0.470822 0.580331 0.842333 O\n0.342333 0.029178 0.419669 O\n0.919669 0.157667 0.970822 O\n0.029178 0.419669 0.342333 O\n0.157667 0.970822 0.919669 O\n0.580331 0.842333 0.470822 O\n0.529178 0.080331 0.657667 O\n0.657667 0.529178 0.080331 O\n0.080331 0.657667 0.529178 O\n0.984236 0.703029 0.228704 O\n0.771296 0.484236 0.796971 O\n0.203029 0.271296 0.015764 O\n0.484236 0.796971 0.771296 O\n0.271296 0.015764 0.203029 O\n0.703029 0.228704 0.984236 O\n0.015764 0.203029 0.271296 O\n0.228704 0.984236 0.703029 O\n0.796971 0.771296 0.484236 O\n0.515764 0.296971 0.728704 O\n0.728704 0.515764 0.296971 O\n0.296971 0.728704 0.515764 O\n0.899639 0.751429 0.021471 O\n0.978529 0.399639 0.748571 O\n0.251429 0.478529 0.100361 O\n0.399639 0.748571 0.978529 O\n0.478529 0.100361 0.251429 O\n0.751429 0.021471 0.899639 O\n0.100361 0.251429 0.478529 O\n0.021471 0.899639 0.751429 O\n0.748571 0.978529 0.399639 O\n0.600361 0.248571 0.521471 O\n0.521471 0.600361 0.248571 O\n0.248571 0.521471 0.600361 O\n",
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"volume": 1230.6214992688836,
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"formula_full": "Cs4 Na8 H12 S12 O48",
"formula_reduced": "CsNa2H3(SO4)3",
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"updated_at": "2021-11-28T01:34:31.105000Z",
"spacegroup": 198
},
{
"id": "mp-1102836",
"created_at": "2022-09-04T14:39:41.237026Z",
"structure_string": "Bi4 Ir4 S4\n1.0\n6.219056 0.000000 0.000000\n0.000000 6.219056 0.000000\n0.000000 0.000000 6.219056\nBi Ir S\n4 4 4\ndirect\n0.128631 0.628631 0.871369 Bi\n0.628631 0.871369 0.128631 Bi\n0.871369 0.128631 0.628631 Bi\n0.371369 0.371369 0.371369 Bi\n0.477352 0.977352 0.522648 Ir\n0.977352 0.522648 0.477352 Ir\n0.522648 0.477352 0.977352 Ir\n0.022648 0.022648 0.022648 Ir\n0.881718 0.381718 0.118282 S\n0.381718 0.118282 0.881718 S\n0.118282 0.881718 0.381718 S\n0.618282 0.618282 0.618282 S\n",
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"formula_full": "Bi4 Ir4 S4",
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"spacegroup": 198
},
{
"id": "mp-1225747",
"created_at": "2022-09-04T14:39:42.509624Z",
"structure_string": "Cu4 Se4 S4\n1.0\n5.985369 0.000000 0.000000\n0.000000 5.985369 0.000000\n0.000000 0.000000 5.985369\nCu Se S\n4 4 4\ndirect\n0.506258 0.493742 0.993742 Cu\n0.493742 0.993742 0.506258 Cu\n0.993742 0.506258 0.493742 Cu\n0.006258 0.006258 0.006258 Cu\n0.893225 0.106775 0.606775 Se\n0.106775 0.606775 0.893225 Se\n0.606775 0.893225 0.106775 Se\n0.393225 0.393225 0.393225 Se\n0.107430 0.892570 0.392570 S\n0.892570 0.392570 0.107430 S\n0.392570 0.107430 0.892570 S\n0.607430 0.607430 0.607430 S\n",
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"density": 5.407647804081031,
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"volume": 214.42370205889603,
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"formula_full": "Cu4 Se4 S4",
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"spacegroup": 198
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{
"id": "mp-725402",
"created_at": "2022-09-04T14:39:42.993138Z",
"structure_string": "K4 Ba4 Fe8 P12 O48\n1.0\n10.023301 0.000000 0.000000\n0.000000 10.023301 0.000000\n0.000000 0.000000 10.023301\nK Ba Fe P O\n4 4 8 12 48\ndirect\n0.202479 0.702479 0.797521 K\n0.297521 0.297521 0.297521 K\n0.702479 0.797521 0.202479 K\n0.797521 0.202479 0.702479 K\n0.067520 0.067520 0.067520 Ba\n0.432480 0.932480 0.567520 Ba\n0.567520 0.432480 0.932480 Ba\n0.932480 0.567520 0.432480 Ba\n0.085768 0.914232 0.414232 Fe\n0.148667 0.351333 0.648667 Fe\n0.351333 0.648667 0.148667 Fe\n0.414232 0.085768 0.914232 Fe\n0.585768 0.585768 0.585768 Fe\n0.648667 0.148667 0.351333 Fe\n0.851333 0.851333 0.851333 Fe\n0.914232 0.414232 0.085768 Fe\n0.038637 0.727189 0.126865 P\n0.126865 0.038637 0.727189 P\n0.227189 0.373135 0.961363 P\n0.272811 0.626865 0.461363 P\n0.373135 0.961363 0.227189 P\n0.461363 0.272811 0.626865 P\n0.538637 0.772811 0.873135 P\n0.626865 0.461363 0.272811 P\n0.727189 0.126865 0.038637 P\n0.772811 0.873135 0.538637 P\n0.873135 0.538637 0.772811 P\n0.961363 0.227189 0.373135 P\n0.999565 0.080190 0.346900 O\n0.015429 0.801363 0.261440 O\n0.024463 0.947596 0.798572 O\n0.052404 0.298572 0.475537 O\n0.079066 0.185065 0.739706 O\n0.080190 0.346900 0.999565 O\n0.153100 0.000435 0.580190 O\n0.185065 0.739706 0.079066 O\n0.198637 0.761440 0.484571 O\n0.201428 0.524463 0.552404 O\n0.238560 0.984571 0.301363 O\n0.239706 0.420934 0.814935 O\n0.260294 0.579066 0.314935 O\n0.261440 0.015429 0.801363 O\n0.298572 0.475537 0.052404 O\n0.301363 0.238560 0.984571 O\n0.314935 0.260294 0.579066 O\n0.346900 0.999565 0.080190 O\n0.419810 0.653100 0.499565 O\n0.420934 0.814935 0.239706 O\n0.447596 0.701428 0.975537 O\n0.475537 0.052404 0.298572 O\n0.484571 0.198637 0.761440 O\n0.500435 0.919810 0.846900 O\n0.499565 0.419810 0.653100 O\n0.515429 0.698637 0.738560 O\n0.524463 0.552404 0.201428 O\n0.552404 0.201428 0.524463 O\n0.579066 0.314935 0.260294 O\n0.580190 0.153100 0.000435 O\n0.653100 0.499565 0.419810 O\n0.685065 0.760294 0.920934 O\n0.698637 0.738560 0.515429 O\n0.701428 0.975537 0.447596 O\n0.738560 0.515429 0.698637 O\n0.739706 0.079066 0.185065 O\n0.760294 0.920934 0.685065 O\n0.761440 0.484571 0.198637 O\n0.798572 0.024463 0.947596 O\n0.801363 0.261440 0.015429 O\n0.814935 0.239706 0.420934 O\n0.846900 0.500435 0.919810 O\n0.919810 0.846900 0.500435 O\n0.920934 0.685065 0.760294 O\n0.947596 0.798572 0.024463 O\n0.975537 0.447596 0.701428 O\n0.984571 0.301363 0.238560 O\n0.000435 0.580190 0.153100 O\n",
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],
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"density": 3.779668101698925,
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"volume": 1007.0066007489957,
"volume_molar": 7.979388810473123,
"formula_full": "K4 Ba4 Fe8 P12 O48",
"formula_reduced": "KBaFe2(PO4)3",
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"energy": -560.78721514,
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"updated_at": "2021-11-28T01:34:28.701000Z",
"spacegroup": 198
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{
"id": "mp-758523",
"created_at": "2022-09-04T14:39:43.809295Z",
"structure_string": "Ag4 Hg4\n1.0\n5.531463 0.000000 0.000000\n0.000000 5.531463 0.000000\n0.000000 0.000000 5.531463\nAg Hg\n4 4\ndirect\n0.148817 0.351183 0.648817 Ag\n0.351183 0.648817 0.148817 Ag\n0.648817 0.148817 0.351183 Ag\n0.851183 0.851183 0.851183 Ag\n0.154768 0.154768 0.154768 Hg\n0.345232 0.845232 0.654768 Hg\n0.654768 0.345232 0.845232 Hg\n0.845232 0.654768 0.345232 Hg\n",
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],
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"density": 12.105573628551594,
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"volume": 169.246632081953,
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"formula_full": "Ag4 Hg4",
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{
"id": "mp-765588",
"created_at": "2022-09-04T14:39:43.897769Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000023 7.221296 -0.000076\n-0.000041 -0.000065 7.221539\n7.222115 0.000023 -0.000040\nLi Fe P O\n4 4 4 16\ndirect\n0.696995 0.802990 0.196995 Li\n0.303006 0.303005 0.303016 Li\n0.803002 0.197008 0.696982 Li\n0.196981 0.697004 0.803005 Li\n0.746167 0.746137 0.746139 Fe\n0.253845 0.246146 0.753862 Fe\n0.753859 0.253846 0.246107 Fe\n0.246157 0.753868 0.253886 Fe\n0.033002 0.032986 0.032997 P\n0.532992 0.467023 0.967002 P\n0.966999 0.532972 0.467001 P\n0.467006 0.967016 0.533000 P\n0.153783 0.153839 0.153814 O\n0.846184 0.653806 0.346208 O\n0.346144 0.846204 0.653776 O\n0.653799 0.346211 0.846173 O\n0.605365 0.672288 0.970517 O\n0.529505 0.394656 0.172251 O\n0.827723 0.029480 0.105330 O\n0.172279 0.529517 0.394670 O\n0.470518 0.894676 0.327741 O\n0.394665 0.172288 0.529501 O\n0.894650 0.327700 0.470482 O\n0.970484 0.605281 0.672270 O\n0.672272 0.970485 0.605368 O\n0.327714 0.470501 0.894665 O\n0.029500 0.105331 0.827744 O\n0.105403 0.827735 0.029496 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 198
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{
"id": "mp-1210143",
"created_at": "2022-09-04T14:39:43.955570Z",
"structure_string": "Rb8 Cd8 Mo12 O48\n1.0\n11.484616 0.000000 0.000000\n0.000000 11.484616 0.000000\n0.000000 0.000000 11.484616\nRb Cd Mo O\n8 8 12 48\ndirect\n0.052607 0.052607 0.052607 Rb\n0.447393 0.947393 0.552607 Rb\n0.947393 0.552607 0.447393 Rb\n0.552607 0.447393 0.947393 Rb\n0.818806 0.818806 0.818806 Rb\n0.681194 0.181194 0.318806 Rb\n0.181194 0.318806 0.681194 Rb\n0.318806 0.681194 0.181194 Rb\n0.335128 0.335128 0.335128 Cd\n0.164872 0.664872 0.835128 Cd\n0.664872 0.835128 0.164872 Cd\n0.835128 0.164872 0.664872 Cd\n0.599953 0.599953 0.599953 Cd\n0.900047 0.400047 0.099953 Cd\n0.400047 0.099953 0.900047 Cd\n0.099953 0.900047 0.400047 Cd\n0.019574 0.214301 0.376545 Mo\n0.480426 0.785699 0.876545 Mo\n0.980426 0.714301 0.123455 Mo\n0.376545 0.019574 0.214301 Mo\n0.519574 0.285699 0.623455 Mo\n0.876545 0.480426 0.785699 Mo\n0.123455 0.980426 0.714301 Mo\n0.623455 0.519574 0.285699 Mo\n0.214301 0.376545 0.019574 Mo\n0.714301 0.123455 0.980426 Mo\n0.285699 0.623455 0.519574 Mo\n0.785699 0.876545 0.480426 Mo\n0.012743 0.065750 0.325046 O\n0.487257 0.934250 0.825046 O\n0.987257 0.565750 0.174954 O\n0.325046 0.012743 0.065750 O\n0.512743 0.434250 0.674954 O\n0.825046 0.487257 0.934250 O\n0.174954 0.987257 0.565750 O\n0.674954 0.512743 0.434250 O\n0.065750 0.325046 0.012743 O\n0.565750 0.174954 0.987257 O\n0.434250 0.674954 0.512743 O\n0.934250 0.825046 0.487257 O\n0.266612 0.492076 0.437810 O\n0.233388 0.507924 0.937810 O\n0.733388 0.992076 0.062190 O\n0.437810 0.266612 0.492076 O\n0.766612 0.007924 0.562190 O\n0.937810 0.233388 0.507924 O\n0.062190 0.733388 0.992076 O\n0.562190 0.766612 0.007924 O\n0.492076 0.437810 0.266612 O\n0.992076 0.062190 0.733388 O\n0.007924 0.562190 0.766612 O\n0.507924 0.937810 0.233388 O\n0.046846 0.806885 0.230122 O\n0.453154 0.193115 0.730122 O\n0.953154 0.306885 0.269878 O\n0.230122 0.046846 0.806885 O\n0.546846 0.693115 0.769878 O\n0.730122 0.453154 0.193115 O\n0.269878 0.953154 0.306885 O\n0.769878 0.546846 0.693115 O\n0.806885 0.230122 0.046846 O\n0.306885 0.269878 0.953154 O\n0.693115 0.769878 0.546846 O\n0.193115 0.730122 0.453154 O\n0.166653 0.257196 0.406132 O\n0.333347 0.742804 0.906132 O\n0.833347 0.757196 0.093868 O\n0.406132 0.166653 0.257196 O\n0.666653 0.242804 0.593868 O\n0.906132 0.333347 0.742804 O\n0.093868 0.833347 0.757196 O\n0.593868 0.666653 0.242804 O\n0.257196 0.406132 0.166653 O\n0.757196 0.093868 0.833347 O\n0.242804 0.593868 0.666653 O\n0.742804 0.906132 0.333347 O\n",
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],
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"structure_string": "K8 Mg8 Be12 F48\n1.0\n10.039437 0.000000 0.000000\n0.000000 10.039437 0.000000\n0.000000 0.000000 10.039437\nK Mg Be F\n8 8 12 48\ndirect\n0.701505 0.798495 0.201505 K\n0.798495 0.201505 0.701505 K\n0.201505 0.701505 0.798495 K\n0.298495 0.298495 0.298495 K\n0.935197 0.564803 0.435197 K\n0.564803 0.435197 0.935197 K\n0.435197 0.935197 0.564803 K\n0.064803 0.064803 0.064803 K\n0.146704 0.353296 0.646704 Mg\n0.353296 0.646704 0.146704 Mg\n0.646704 0.146704 0.353296 Mg\n0.853296 0.853296 0.853296 Mg\n0.414693 0.085307 0.914693 Mg\n0.085307 0.914693 0.414693 Mg\n0.914693 0.414693 0.085307 Mg\n0.585307 0.585307 0.585307 Mg\n0.626191 0.460048 0.271450 Be\n0.873809 0.539952 0.771450 Be\n0.373809 0.960048 0.228550 Be\n0.126191 0.039952 0.728550 Be\n0.960048 0.228550 0.373809 Be\n0.728550 0.126191 0.039952 Be\n0.228550 0.373809 0.960048 Be\n0.539952 0.771450 0.873809 Be\n0.771450 0.873809 0.539952 Be\n0.039952 0.728550 0.126191 Be\n0.460048 0.271450 0.626191 Be\n0.271450 0.626191 0.460048 Be\n0.417194 0.652540 0.503548 F\n0.423964 0.812786 0.233512 F\n0.076036 0.187214 0.733512 F\n0.812786 0.233512 0.423964 F\n0.978319 0.447990 0.700116 F\n0.521681 0.552010 0.200116 F\n0.200116 0.521681 0.552010 F\n0.552010 0.200116 0.521681 F\n0.947990 0.799884 0.021681 F\n0.700116 0.978319 0.447990 F\n0.447990 0.700116 0.978319 F\n0.299884 0.478319 0.052010 F\n0.799884 0.021681 0.947990 F\n0.052010 0.299884 0.478319 F\n0.021681 0.947990 0.799884 F\n0.478319 0.052010 0.299884 F\n0.652540 0.503548 0.417194 F\n0.923964 0.687214 0.766488 F\n0.503548 0.417194 0.652540 F\n0.996452 0.582806 0.152540 F\n0.917194 0.847460 0.496452 F\n0.496452 0.917194 0.847460 F\n0.082806 0.347460 0.003548 F\n0.582806 0.152540 0.996452 F\n0.003548 0.082806 0.347460 F\n0.152540 0.996452 0.582806 F\n0.347460 0.003548 0.082806 F\n0.847460 0.496452 0.917194 F\n0.756957 0.479211 0.189585 F\n0.189585 0.756957 0.479211 F\n0.479211 0.189585 0.756957 F\n0.020789 0.810415 0.256957 F\n0.689585 0.743043 0.520789 F\n0.520789 0.689585 0.743043 F\n0.310415 0.243043 0.979211 F\n0.810415 0.256957 0.020789 F\n0.979211 0.310415 0.243043 F\n0.256957 0.020789 0.810415 F\n0.243043 0.979211 0.310415 F\n0.743043 0.520789 0.689585 F\n0.576036 0.312786 0.266488 F\n0.266488 0.576036 0.312786 F\n0.312786 0.266488 0.576036 F\n0.187214 0.733512 0.076036 F\n0.766488 0.923964 0.687214 F\n0.733512 0.076036 0.187214 F\n0.233512 0.423964 0.812786 F\n0.687214 0.766488 0.923964 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mg",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mg",
"density": 2.506364426028449,
"density_atomic": 0.07510788212226924,
"volume": 1011.8778196445277,
"volume_molar": 8.017987712922682,
"formula_full": "K8 Mg8 Be12 F48",
"formula_reduced": "K2Mg2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -429.52864987,
"energy_per_atom": -5.651692761447368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.35264987,
"band_gap": 7.1325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.324000Z",
"spacegroup": 198
},
{
"id": "mp-1225033",
"created_at": "2022-09-04T14:39:48.396002Z",
"structure_string": "Fe4 Mo12 Pt4 N4\n1.0\n6.781049 0.000000 0.000000\n0.000000 6.781049 0.000000\n0.000000 0.000000 6.781049\nFe Mo Pt N\n4 12 4 4\ndirect\n0.184306 0.815694 0.315694 Fe\n0.315694 0.184306 0.815694 Fe\n0.815694 0.315694 0.184306 Fe\n0.684306 0.684306 0.684306 Fe\n0.803776 0.958203 0.371059 Mo\n0.696224 0.041797 0.871059 Mo\n0.196224 0.458203 0.128941 Mo\n0.303776 0.541797 0.628941 Mo\n0.958203 0.371059 0.803776 Mo\n0.041797 0.871059 0.696224 Mo\n0.458203 0.128941 0.196224 Mo\n0.541797 0.628941 0.303776 Mo\n0.371059 0.803776 0.958203 Mo\n0.871059 0.696224 0.041797 Mo\n0.128941 0.196224 0.458203 Mo\n0.628941 0.303776 0.541797 Mo\n0.562523 0.437477 0.937477 Pt\n0.437477 0.937477 0.562523 Pt\n0.937477 0.562523 0.437477 Pt\n0.062523 0.062523 0.062523 Pt\n0.874504 0.125496 0.625496 N\n0.625496 0.874504 0.125496 N\n0.125496 0.625496 0.874504 N\n0.374504 0.374504 0.374504 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Mo",
"Pt",
"N"
],
"chemical_system": "Fe-Mo-N-Pt",
"density": 11.774749340003808,
"density_atomic": 0.07696984179129196,
"volume": 311.8104369381107,
"volume_molar": 7.824026423660025,
"formula_full": "Fe4 Mo12 Pt4 N4",
"formula_reduced": "FeMo3PtN",
"formula_anonymous": "ABCD3",
"energy": -230.0280822,
"energy_per_atom": -9.584503425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.5840822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.301329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.371000Z",
"spacegroup": 198
}
]
}