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{
"id": "mp-690004",
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"structure_string": "Li1 Co1 P4 O12\n1.0\n5.084048 0.000000 0.000000\n-2.422174 6.728252 0.000000\n-0.931510 -2.886745 6.891923\nLi Co P O\n1 1 4 12\ndirect\n0.332219 0.280396 0.449279 Li\n0.987498 0.990429 0.988035 Co\n0.156764 0.593957 0.785035 P\n0.347602 0.800352 0.208941 P\n0.642900 0.202294 0.794577 P\n0.842719 0.398043 0.216063 P\n0.992284 0.239338 0.190236 O\n0.021593 0.759342 0.803813 O\n0.224832 0.965872 0.188927 O\n0.078620 0.618968 0.230806 O\n0.624055 0.879125 0.350537 O\n0.609056 0.316438 0.009621 O\n0.383626 0.681825 0.993932 O\n0.296545 0.541843 0.627492 O\n0.687736 0.423793 0.368738 O\n0.920416 0.381300 0.784482 O\n0.739212 0.024572 0.808340 O\n0.379277 0.146236 0.647712 O\n",
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{
"id": "mp-752588",
"created_at": "2022-09-04T14:46:22.912727Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n3.010927 5.209603 0.000000\n-3.010927 5.209603 0.000000\n0.000000 5.189255 7.346807\nLi V O F\n8 4 8 4\ndirect\n0.871050 0.418616 0.861964 Li\n0.910824 0.910824 0.845015 Li\n0.418616 0.871050 0.861964 Li\n0.417587 0.417587 0.862802 Li\n0.584196 0.584196 0.143505 Li\n0.582638 0.119129 0.142543 Li\n0.093134 0.093134 0.148528 Li\n0.119129 0.582638 0.142543 Li\n0.760288 0.250053 0.493405 V\n0.748115 0.748115 0.503483 V\n0.250053 0.760288 0.493405 V\n0.250552 0.250552 0.491569 V\n0.847042 0.847042 0.647180 O\n0.848663 0.335038 0.646694 O\n0.655836 0.158133 0.355053 O\n0.653235 0.653235 0.355812 O\n0.499524 0.499524 0.002690 O\n0.158133 0.655836 0.355053 O\n0.335038 0.848663 0.646694 O\n0.160420 0.160420 0.342432 O\n0.001668 0.500534 0.997089 F\n0.001462 0.001462 0.998983 F\n0.500534 0.001668 0.997089 F\n0.334422 0.334422 0.664243 F\n",
"nsites": 24,
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"formula_full": "Li8 V4 O8 F4",
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"spacegroup": 8
},
{
"id": "mp-1404142",
"created_at": "2022-09-04T14:46:18.284803Z",
"structure_string": "Mg2 Cu2 F10\n1.0\n3.068319 4.258865 0.000000\n-3.068319 4.258865 0.000000\n0.000000 3.270160 6.706496\nMg Cu F\n2 2 10\ndirect\n0.539618 0.460382 0.250000 Mg\n0.460382 0.539618 0.750000 Mg\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.111850 0.888150 0.750000 F\n0.888150 0.111850 0.250000 F\n0.224650 0.267640 0.876399 F\n0.732360 0.775350 0.623601 F\n0.709984 0.321044 0.539031 F\n0.678956 0.290016 0.960969 F\n0.290016 0.678956 0.460969 F\n0.321044 0.709984 0.039031 F\n0.267640 0.224650 0.376399 F\n0.775350 0.732360 0.123601 F\n",
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"volume": 175.27502942505097,
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"formula_full": "Mg2 Cu2 F10",
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{
"id": "mp-705354",
"created_at": "2022-09-04T14:46:12.289834Z",
"structure_string": "Mn8 P6 O24\n1.0\n8.874936 -4.245263 0.000000\n8.874936 4.245263 0.000000\n6.844244 0.000000 7.067041\nMn P O\n8 6 24\ndirect\n0.711255 0.711255 0.711255 Mn\n0.211255 0.211255 0.211255 Mn\n0.193429 0.536736 0.732953 Mn\n0.232953 0.036736 0.693429 Mn\n0.693429 0.232953 0.036736 Mn\n0.036736 0.693429 0.232953 Mn\n0.732953 0.193429 0.536736 Mn\n0.536736 0.732953 0.193429 Mn\n0.829702 0.420105 0.095771 P\n0.329702 0.595771 0.920105 P\n0.595771 0.920105 0.329702 P\n0.095771 0.829702 0.420105 P\n0.920105 0.329702 0.595771 P\n0.420105 0.095771 0.829702 P\n0.019395 0.034458 0.402245 O\n0.933587 0.211579 0.794383 O\n0.261767 0.108564 0.825708 O\n0.108563 0.825708 0.261767 O\n0.402245 0.019395 0.034458 O\n0.761767 0.325708 0.608563 O\n0.534458 0.519395 0.902245 O\n0.711579 0.433587 0.294383 O\n0.120757 0.214636 0.479106 O\n0.794383 0.933587 0.211579 O\n0.325708 0.608563 0.761767 O\n0.034458 0.402245 0.019395 O\n0.479106 0.120757 0.214636 O\n0.214636 0.479106 0.120757 O\n0.620757 0.979106 0.714636 O\n0.979106 0.714636 0.620757 O\n0.714636 0.620757 0.979106 O\n0.211579 0.794383 0.933587 O\n0.825708 0.261767 0.108563 O\n0.519395 0.902245 0.534458 O\n0.433587 0.294383 0.711579 O\n0.902245 0.534458 0.519395 O\n0.294383 0.711579 0.433587 O\n0.608563 0.761767 0.325708 O\n",
"nsites": 38,
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"elements": [
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"chemical_system": "Mn-O-P",
"density": 3.1473564539143974,
"density_atomic": 0.07135857348634887,
"volume": 532.5218560775955,
"volume_molar": 8.439267302830899,
"formula_full": "Mn8 P6 O24",
"formula_reduced": "Mn4(PO4)3",
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"energy": -317.75831387,
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"updated_at": "2021-11-28T01:37:26.096000Z",
"spacegroup": 161
},
{
"id": "mp-776764",
"created_at": "2022-09-04T14:46:18.293278Z",
"structure_string": "Li2 Fe4 F10\n1.0\n-0.021238 5.332962 0.000882\n-5.362221 2.693078 -0.245350\n-2.770749 -2.652428 6.882266\nLi Fe F\n2 4 10\ndirect\n0.888440 0.546459 0.958273 Li\n0.531085 0.053817 0.464902 Li\n0.804092 0.006341 0.125529 Fe\n0.306144 0.506551 0.626840 Fe\n0.688461 0.489832 0.379408 Fe\n0.197378 0.987329 0.880181 Fe\n0.442428 0.725080 0.768042 F\n0.824245 0.702450 0.540698 F\n0.242662 0.738275 0.368288 F\n0.004812 0.200591 0.038985 F\n0.372025 0.244403 0.869305 F\n0.638174 0.737887 0.134952 F\n0.007000 0.788953 0.971850 F\n0.752515 0.235501 0.633894 F\n0.169382 0.288135 0.474349 F\n0.591433 0.229046 0.266491 F\n",
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"elements": [
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"density": 3.5459897788684693,
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"formula_full": "Li2 Fe4 F10",
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{
"id": "mp-1039763",
"created_at": "2022-09-04T14:46:22.953850Z",
"structure_string": "Cs1 Mg30 W1 O32\n1.0\n8.664976 0.000000 0.000000\n0.000000 8.664976 0.000000\n0.000000 0.000000 8.798292\nCs Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.258360 0.247973 Mg\n0.000000 0.258360 0.752027 Mg\n0.000000 0.741640 0.247973 Mg\n0.000000 0.741640 0.752027 Mg\n0.500000 0.251009 0.249513 Mg\n0.500000 0.251009 0.750487 Mg\n0.500000 0.748991 0.249513 Mg\n0.500000 0.748991 0.750487 Mg\n0.258360 0.000000 0.247973 Mg\n0.258360 0.000000 0.752027 Mg\n0.251009 0.500000 0.249513 Mg\n0.251009 0.500000 0.750487 Mg\n0.741640 0.000000 0.247973 Mg\n0.741640 0.000000 0.752027 Mg\n0.748991 0.500000 0.249513 Mg\n0.748991 0.500000 0.750487 Mg\n0.255338 0.255338 0.000000 Mg\n0.253771 0.253771 0.500000 Mg\n0.255338 0.744662 0.000000 Mg\n0.253771 0.746229 0.500000 Mg\n0.744662 0.255338 0.000000 Mg\n0.746229 0.253771 0.500000 Mg\n0.744662 0.744662 0.000000 Mg\n0.746229 0.746229 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.285989 0.000000 0.000000 O\n0.255156 0.000000 0.500000 O\n0.257349 0.500000 0.000000 O\n0.251478 0.500000 0.500000 O\n0.714011 0.000000 0.000000 O\n0.744844 0.000000 0.500000 O\n0.742651 0.500000 0.000000 O\n0.748522 0.500000 0.500000 O\n0.249400 0.249400 0.250500 O\n0.249400 0.249400 0.749500 O\n0.249400 0.750600 0.250500 O\n0.249400 0.750600 0.749500 O\n0.750600 0.249400 0.250500 O\n0.750600 0.249400 0.749500 O\n0.750600 0.750600 0.250500 O\n0.750600 0.750600 0.749500 O\n0.000000 0.000000 0.271762 O\n0.000000 0.000000 0.728238 O\n0.000000 0.500000 0.259292 O\n0.000000 0.500000 0.740708 O\n0.500000 0.000000 0.259292 O\n0.500000 0.000000 0.740708 O\n0.500000 0.500000 0.253400 O\n0.500000 0.500000 0.746600 O\n0.000000 0.285989 0.000000 O\n0.000000 0.255156 0.500000 O\n0.000000 0.714011 0.000000 O\n0.000000 0.744844 0.500000 O\n0.500000 0.257349 0.000000 O\n0.500000 0.251478 0.500000 O\n0.500000 0.742651 0.000000 O\n0.500000 0.748522 0.500000 O\n",
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"formula_full": "Cs1 Mg30 W1 O32",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:46:10.354747Z",
"structure_string": "Ta2 Zn4 W2 O12\n1.0\n5.538942 0.000000 0.000000\n0.000000 5.412086 0.000000\n0.000000 5.361201 7.884536\nTa Zn W O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.991495 0.250610 0.743915 Zn\n0.491495 0.749390 0.756085 Zn\n0.008505 0.749390 0.256085 Zn\n0.508505 0.250610 0.243915 Zn\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.327281 0.733737 0.573742 O\n0.827281 0.266263 0.926258 O\n0.672719 0.266263 0.426258 O\n0.172719 0.733737 0.073742 O\n0.187568 0.397778 0.440254 O\n0.687568 0.602222 0.059746 O\n0.812432 0.602222 0.559746 O\n0.312432 0.397778 0.940254 O\n0.461816 0.127169 0.739089 O\n0.961816 0.872831 0.760911 O\n0.038184 0.127169 0.239089 O\n0.538184 0.872831 0.260911 O\n",
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{
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"created_at": "2022-09-04T14:46:23.000255Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.502934 0.000000 0.000000\n0.705732 6.544085 0.000000\n0.761051 0.724789 6.814319\nLi Fe F\n4 4 12\ndirect\n0.797659 0.694929 0.408927 Li\n0.699838 0.122623 0.767188 Li\n0.300162 0.877377 0.232812 Li\n0.202341 0.305071 0.591073 Li\n0.746335 0.598123 0.910710 Fe\n0.247473 0.794549 0.717715 Fe\n0.752527 0.205451 0.282285 Fe\n0.253665 0.401877 0.089290 Fe\n0.382294 0.692874 0.020350 F\n0.888509 0.871523 0.847891 F\n0.112847 0.481998 0.816029 F\n0.601401 0.640371 0.653871 F\n0.618715 0.930303 0.288348 F\n0.885165 0.240375 0.540266 F\n0.114835 0.759625 0.459734 F\n0.381285 0.069697 0.711652 F\n0.398599 0.359629 0.346129 F\n0.887153 0.518002 0.183971 F\n0.111491 0.128477 0.152109 F\n0.617706 0.307126 0.979650 F\n",
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{
"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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"is_magnetic": true,
"total_magnetization": 2.5404552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
},
{
"id": "mp-8994",
"created_at": "2022-09-04T14:46:12.583625Z",
"structure_string": "Rb2 Nb1 F6\n1.0\n3.149062 -5.454336 0.000000\n3.149062 5.454336 0.000000\n0.000000 0.000000 4.766195\nRb Nb F\n2 1 6\ndirect\n0.333333 0.666667 0.698792 Rb\n0.666667 0.333333 0.301208 Rb\n0.000000 0.000000 0.000000 Nb\n0.840939 0.159061 0.783061 F\n0.840939 0.681878 0.783061 F\n0.318122 0.159061 0.783061 F\n0.159061 0.840939 0.216939 F\n0.159061 0.318122 0.216939 F\n0.681878 0.840939 0.216939 F\n",
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"elements": [
"Rb",
"Nb",
"F"
],
"chemical_system": "F-Nb-Rb",
"density": 3.8319813948382513,
"density_atomic": 0.05496897107190358,
"volume": 163.7287332198254,
"volume_molar": 10.955527532291962,
"formula_full": "Rb2 Nb1 F6",
"formula_reduced": "Rb2NbF6",
"formula_anonymous": "AB2C6",
"energy": -52.66407331,
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"energy_uncorrected": -49.89207331,
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"updated_at": "2021-11-28T01:37:24.426000Z",
"spacegroup": 164
},
{
"id": "mp-1186885",
"created_at": "2022-09-04T14:46:12.588148Z",
"structure_string": "Rb1 Ge1 O3\n1.0\n3.948621 0.000000 0.000000\n0.000000 3.948621 0.000000\n0.000000 0.000000 3.948621\nRb Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"Rb",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb",
"density": 5.559085831884512,
"density_atomic": 0.08121451434722758,
"volume": 61.565349989323494,
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"formula_full": "Rb1 Ge1 O3",
"formula_reduced": "RbGeO3",
"formula_anonymous": "ABC3",
"energy": -27.88236018,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.169000Z",
"spacegroup": 221
},
{
"id": "mp-1201159",
"created_at": "2022-09-04T14:46:29.892829Z",
"structure_string": "Na4 Mn2 H8 Se4 O20\n1.0\n-0.001528 0.000000 5.790689\n5.798978 0.000000 -1.642554\n0.000000 13.704505 0.000000\nNa Mn H Se O\n4 2 8 4 20\ndirect\n0.737831 0.573433 0.376946 Na\n0.762169 0.426567 0.876946 Na\n0.262169 0.426567 0.623054 Na\n0.237831 0.573433 0.123054 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.496031 0.905762 0.301266 H\n0.003969 0.094238 0.801266 H\n0.503969 0.094238 0.698734 H\n0.996031 0.905762 0.198734 H\n0.310100 0.694998 0.350888 H\n0.189900 0.305002 0.850888 H\n0.689900 0.305002 0.649112 H\n0.810100 0.694998 0.149112 H\n0.066564 0.224205 0.381530 Se\n0.433436 0.775795 0.881530 Se\n0.933436 0.775795 0.618470 Se\n0.566564 0.224205 0.118470 Se\n0.004338 0.972914 0.323217 O\n0.495662 0.027086 0.823217 O\n0.995662 0.027086 0.676783 O\n0.504338 0.972914 0.176783 O\n0.322917 0.267184 0.446895 O\n0.177083 0.732816 0.946895 O\n0.677083 0.732816 0.553105 O\n0.822917 0.267184 0.053105 O\n0.842074 0.234322 0.458892 O\n0.657926 0.765678 0.958892 O\n0.157926 0.765678 0.541108 O\n0.342074 0.234322 0.041108 O\n0.091306 0.449070 0.306591 O\n0.408694 0.550930 0.806591 O\n0.908694 0.550930 0.693409 O\n0.591306 0.449070 0.193409 O\n0.466334 0.812726 0.362179 O\n0.033666 0.187274 0.862179 O\n0.533666 0.187274 0.637821 O\n0.966334 0.812726 0.137821 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-Na-O-Se",
"density": 3.051873567680856,
"density_atomic": 0.08257926286551726,
"volume": 460.1639525637824,
"volume_molar": 7.292558144781739,
"formula_full": "Na4 Mn2 H8 Se4 O20",
"formula_reduced": "Na2MnH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -222.23391766,
"energy_per_atom": -5.848260991052632,
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"energy_uncorrected": -205.15791766,
"band_gap": 2.38,
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"total_magnetization": 10.0013451,
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"updated_at": "2021-11-28T01:37:36.551000Z",
"spacegroup": 14
}
]
}