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{
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"results": [
{
"id": "mp-758298",
"created_at": "2022-09-04T14:42:01.118199Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n5.038310 0.000000 0.000000\n0.000000 8.127353 0.000000\n0.000000 4.962773 12.852629\nLi Ni P O\n8 4 8 28\ndirect\n0.206436 0.982905 0.670546 Li\n0.293564 0.982905 0.170546 Li\n0.733554 0.426077 0.839925 Li\n0.233554 0.573923 0.660075 Li\n0.766446 0.426077 0.339925 Li\n0.266446 0.573923 0.160075 Li\n0.706436 0.017095 0.829454 Li\n0.793564 0.017095 0.329454 Li\n0.269400 0.720166 0.866956 Ni\n0.230600 0.720166 0.366956 Ni\n0.769400 0.279834 0.633044 Ni\n0.730600 0.279834 0.133044 Ni\n0.722017 0.816929 0.694549 P\n0.726181 0.696641 0.520625 P\n0.777983 0.816929 0.194549 P\n0.226181 0.303359 0.979375 P\n0.773819 0.696641 0.020625 P\n0.222017 0.183071 0.805451 P\n0.273819 0.303359 0.479375 P\n0.277983 0.183071 0.305451 P\n0.251860 0.996509 0.804525 O\n0.248140 0.996509 0.304525 O\n0.631207 0.778804 0.917070 O\n0.771314 0.846568 0.573330 O\n0.435350 0.749288 0.717890 O\n0.930508 0.688760 0.761307 O\n0.426696 0.678419 0.508533 O\n0.868793 0.778804 0.417070 O\n0.728686 0.846568 0.073330 O\n0.361709 0.466399 0.902775 O\n0.064650 0.749288 0.217890 O\n0.569492 0.688760 0.261307 O\n0.861709 0.533601 0.597225 O\n0.073304 0.678419 0.008533 O\n0.926696 0.321581 0.991467 O\n0.138291 0.466399 0.402775 O\n0.430508 0.311240 0.738693 O\n0.935350 0.250712 0.782110 O\n0.638291 0.533601 0.097225 O\n0.271314 0.153432 0.926670 O\n0.131207 0.221196 0.582930 O\n0.573304 0.321581 0.491467 O\n0.069492 0.311240 0.238693 O\n0.564650 0.250712 0.282110 O\n0.228686 0.153432 0.426670 O\n0.368793 0.221196 0.082930 O\n0.751860 0.003491 0.695475 O\n0.748140 0.003491 0.195475 O\n",
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"volume": 526.2910446482914,
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"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
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"spacegroup": 14
},
{
"id": "mp-675929",
"created_at": "2022-09-04T14:41:57.507758Z",
"structure_string": "Ti1 Fe2 Se4\n1.0\n5.925307 0.348246 -1.335824\n-1.086485 4.956449 -3.852814\n0.600673 -1.755911 6.194469\nTi Fe Se\n1 2 4\ndirect\n0.209742 0.780672 0.282264 Ti\n0.519311 0.362683 0.905051 Fe\n0.911486 0.218077 0.674050 Fe\n0.779105 0.755290 0.043983 Se\n0.244536 0.419622 0.655357 Se\n0.649965 0.824525 0.532888 Se\n0.185856 0.139130 0.906406 Se\n",
"nsites": 7,
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"elements": [
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"formula_full": "Ti1 Fe2 Se4",
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"formula_anonymous": "AB2C4",
"energy": -44.21556389,
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},
{
"id": "mp-756119",
"created_at": "2022-09-04T14:41:59.789418Z",
"structure_string": "Li4 Mn2 F8\n1.0\n1.926863 6.403059 0.000000\n-1.926863 6.403059 0.000000\n0.000000 3.281069 7.609343\nLi Mn F\n4 2 8\ndirect\n0.064585 0.064585 0.590801 Li\n0.608514 0.608514 0.226485 Li\n0.391486 0.391486 0.773515 Li\n0.935415 0.935415 0.409199 Li\n0.306488 0.306488 0.262077 Mn\n0.693512 0.693512 0.737923 Mn\n0.792874 0.792874 0.362054 F\n0.551060 0.551060 0.660494 F\n0.352489 0.352489 0.006690 F\n0.118421 0.118421 0.334600 F\n0.881579 0.881579 0.665400 F\n0.647511 0.647511 0.993310 F\n0.448940 0.448940 0.339506 F\n0.207126 0.207126 0.637946 F\n",
"nsites": 14,
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"formula_full": "Li4 Mn2 F8",
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"spacegroup": 12
},
{
"id": "mp-612405",
"created_at": "2022-09-04T14:41:54.596553Z",
"structure_string": "Fe6 O8\n1.0\n2.988813 5.111457 0.000000\n-2.988813 5.111457 0.000000\n0.000000 1.449280 4.890542\nFe O\n6 8\ndirect\n0.607132 0.107713 0.318235 Fe\n0.606110 0.606110 0.329261 Fe\n0.108879 0.108879 0.318364 Fe\n0.107713 0.607132 0.318235 Fe\n0.360016 0.360016 0.814681 Fe\n0.853712 0.853712 0.824457 Fe\n0.963561 0.963561 0.107814 O\n0.987586 0.490379 0.082309 O\n0.208110 0.744263 0.563909 O\n0.462348 0.462348 0.120039 O\n0.752435 0.752435 0.537314 O\n0.490379 0.987586 0.082309 O\n0.744263 0.208110 0.563909 O\n0.248889 0.248889 0.523388 O\n",
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"density": 5.145893550293266,
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"volume": 149.42747016970847,
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"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -110.95447727,
"energy_per_atom": -7.925319805,
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"updated_at": "2021-11-28T01:35:27.398000Z",
"spacegroup": 8
},
{
"id": "mp-541823",
"created_at": "2022-09-04T14:41:55.041185Z",
"structure_string": "Tl1 Cr5 S8\n1.0\n1.745892 9.008867 0.000000\n-1.745892 9.008867 0.000000\n0.000000 2.263544 8.405430\nTl Cr S\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cr\n0.203546 0.203546 0.164807 Cr\n0.796454 0.796454 0.835193 Cr\n0.841365 0.841365 0.474611 Cr\n0.158635 0.158635 0.525389 Cr\n0.328090 0.328090 0.988777 S\n0.671910 0.671910 0.011223 S\n0.737643 0.737643 0.343956 S\n0.262357 0.262357 0.656044 S\n0.414311 0.414311 0.329285 S\n0.585689 0.585689 0.670715 S\n0.076273 0.076273 0.350030 S\n0.923727 0.923727 0.649970 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Cr-S-Tl",
"density": 4.527275063654407,
"density_atomic": 0.05294812115736442,
"volume": 264.40975985514785,
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"formula_full": "Tl1 Cr5 S8",
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"formula_anonymous": "AB5C8",
"energy": -97.35485736,
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},
{
"id": "mp-1200918",
"created_at": "2022-09-04T14:41:54.603197Z",
"structure_string": "Hg4 S8 I8 N16\n1.0\n9.268976 0.000000 0.000000\n0.000000 9.268976 0.000000\n0.000000 0.000000 13.277285\nHg S I N\n4 8 8 16\ndirect\n0.000000 0.500000 0.787563 Hg\n0.000000 0.500000 0.287563 Hg\n0.500000 0.000000 0.712437 Hg\n0.500000 0.000000 0.212437 Hg\n0.000000 0.852821 0.573551 S\n0.000000 0.147179 0.573551 S\n0.352821 0.500000 0.073551 S\n0.647179 0.500000 0.073551 S\n0.500000 0.647179 0.926449 S\n0.500000 0.352821 0.926449 S\n0.147179 0.000000 0.426449 S\n0.852821 0.000000 0.426449 S\n0.263247 0.500000 0.702635 I\n0.736753 0.500000 0.702635 I\n0.000000 0.763247 0.202635 I\n0.000000 0.236753 0.202635 I\n0.236753 0.000000 0.797365 I\n0.763247 0.000000 0.797365 I\n0.500000 0.736753 0.297365 I\n0.500000 0.263247 0.297365 I\n0.000000 0.686977 0.913339 N\n0.000000 0.313023 0.913339 N\n0.186977 0.500000 0.413339 N\n0.813023 0.500000 0.413339 N\n0.500000 0.813023 0.586661 N\n0.500000 0.186977 0.586661 N\n0.313023 0.000000 0.086661 N\n0.686977 0.000000 0.086661 N\n0.140794 0.859206 0.500000 N\n0.859206 0.859206 0.500000 N\n0.140794 0.140794 0.500000 N\n0.859206 0.140794 0.500000 N\n0.359206 0.640794 0.000000 N\n0.640794 0.640794 0.000000 N\n0.359206 0.359206 0.000000 N\n0.640794 0.359206 0.000000 N\n",
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"formula_full": "Hg4 S8 I8 N16",
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"energy": -140.62835984,
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"spacegroup": 137
},
{
"id": "mp-763199",
"created_at": "2022-09-04T14:41:57.849680Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.563743 0.000000 0.000000\n0.000000 5.350014 0.000000\n0.000000 0.000000 11.564620\nLi Mn F\n4 4 16\ndirect\n0.000000 0.750000 0.325556 Li\n0.000000 0.250000 0.674444 Li\n0.500000 0.250000 0.174444 Li\n0.500000 0.750000 0.825556 Li\n0.000000 0.750000 0.071662 Mn\n0.000000 0.250000 0.928338 Mn\n0.500000 0.250000 0.428338 Mn\n0.500000 0.750000 0.571662 Mn\n0.235690 0.100888 0.048224 F\n0.235690 0.600888 0.951776 F\n0.224921 0.598405 0.186168 F\n0.224921 0.098405 0.813832 F\n0.275079 0.098405 0.313832 F\n0.275079 0.598405 0.686168 F\n0.264310 0.100888 0.548224 F\n0.264310 0.600888 0.451776 F\n0.735690 0.899112 0.451776 F\n0.735690 0.399112 0.548224 F\n0.724921 0.901595 0.686168 F\n0.724921 0.401595 0.313832 F\n0.775079 0.901595 0.186168 F\n0.775079 0.401595 0.813832 F\n0.764310 0.399112 0.048224 F\n0.764310 0.899112 0.951776 F\n",
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"formula_full": "Li4 Mn4 F16",
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{
"id": "mp-1224887",
"created_at": "2022-09-04T14:42:01.348685Z",
"structure_string": "Fe6 Ni6 B4\n1.0\n5.292509 0.000000 0.000000\n0.000000 4.409396 0.000000\n0.000000 0.002127 6.620967\nFe Ni B\n6 6 4\ndirect\n0.677449 0.896647 0.693596 Fe\n0.177449 0.103353 0.306404 Fe\n0.321122 0.603046 0.188769 Fe\n0.821122 0.396954 0.811231 Fe\n0.319088 0.599657 0.810008 Fe\n0.819088 0.400343 0.189992 Fe\n0.683018 0.901985 0.315669 Ni\n0.183018 0.098015 0.684331 Ni\n0.526829 0.379555 0.497950 Ni\n0.026829 0.620445 0.502050 Ni\n0.471515 0.119124 0.001047 Ni\n0.971515 0.880876 0.998953 Ni\n0.878865 0.193583 0.504419 B\n0.378865 0.806417 0.495581 B\n0.122113 0.304957 0.999197 B\n0.622113 0.695043 0.000803 B\n",
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"formula_full": "Fe6 Ni6 B4",
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{
"id": "mp-774606",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.255156 0.000000 0.000000\n0.000000 9.080285 0.000000\n0.000000 0.341330 10.439759\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.030453 0.240449 0.374291 Na\n0.469547 0.240449 0.874291 Na\n0.969547 0.759551 0.625709 Na\n0.530453 0.759551 0.125709 Na\n0.749878 0.342185 0.641389 Mn\n0.750122 0.342185 0.141389 Mn\n0.250122 0.657815 0.358611 Mn\n0.249878 0.657815 0.858611 Mn\n0.248800 0.432990 0.608627 P\n0.251200 0.432990 0.108627 P\n0.751200 0.567010 0.391373 P\n0.748800 0.567010 0.891373 P\n0.740248 0.077342 0.614795 C\n0.759752 0.077342 0.114795 C\n0.259752 0.922658 0.385205 C\n0.240248 0.922658 0.885205 C\n0.262443 0.056133 0.400126 O\n0.237557 0.056133 0.900126 O\n0.738836 0.142000 0.726193 O\n0.761164 0.142000 0.226193 O\n0.747002 0.178440 0.519954 O\n0.752998 0.178440 0.019954 O\n0.056341 0.328349 0.634323 O\n0.440918 0.333501 0.646917 O\n0.059082 0.333501 0.146917 O\n0.443659 0.328349 0.134323 O\n0.250794 0.475699 0.463117 O\n0.759732 0.425917 0.314364 O\n0.249206 0.475699 0.963117 O\n0.740268 0.425917 0.814364 O\n0.240268 0.574083 0.685636 O\n0.749206 0.524301 0.536883 O\n0.259732 0.574083 0.185636 O\n0.750794 0.524301 0.036883 O\n0.559082 0.666499 0.353083 O\n0.943659 0.671651 0.365677 O\n0.556341 0.671651 0.865677 O\n0.940918 0.666499 0.853083 O\n0.252998 0.821560 0.480046 O\n0.247002 0.821560 0.980046 O\n0.261164 0.858000 0.273807 O\n0.238836 0.858000 0.773807 O\n0.737557 0.943867 0.599874 O\n0.762443 0.943867 0.099874 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
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{
"id": "mp-1236612",
"created_at": "2022-09-04T14:41:57.965824Z",
"structure_string": "Rb2 Li1 Pr2 W4 O16\n1.0\n4.471399 5.724275 -3.587347\n4.218441 -5.463994 -3.486500\n0.106507 0.071651 -7.601889\nRb Li Pr W O\n2 1 2 4 16\ndirect\n0.875188 0.151315 0.742676 Rb\n0.201212 0.795099 0.246327 Rb\n0.613055 0.364885 0.748798 Li\n0.211459 0.760222 0.756178 Pr\n0.785404 0.248903 0.238770 Pr\n0.292161 0.314644 0.702661 W\n0.690200 0.690023 0.294142 W\n0.681424 0.705907 0.793549 W\n0.310190 0.298030 0.203000 W\n0.357342 0.244485 0.953222 O\n0.623864 0.740625 0.066447 O\n0.740832 0.635040 0.559755 O\n0.266317 0.376957 0.422986 O\n0.651771 0.952706 0.628547 O\n0.342466 0.053312 0.372916 O\n0.069556 0.393196 0.853697 O\n0.917516 0.628611 0.139131 O\n0.417201 0.633256 0.522860 O\n0.591180 0.373038 0.487196 O\n0.383946 0.598800 0.959601 O\n0.621687 0.401070 0.013980 O\n0.226419 0.042482 0.802078 O\n0.766146 0.955607 0.198247 O\n0.935452 0.770932 0.706079 O\n0.053012 0.245855 0.295488 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Li",
"Pr",
"W",
"O"
],
"chemical_system": "Li-O-Pr-Rb-W",
"density": 6.599357248701503,
"density_atomic": 0.06847191548265144,
"volume": 365.1131974880152,
"volume_molar": 8.795052274426025,
"formula_full": "Rb2 Li1 Pr2 W4 O16",
"formula_reduced": "Rb2LiPr2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.80169319,
"energy_per_atom": -8.3520677276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.05769319,
"band_gap": 1.9318,
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"is_magnetic": true,
"total_magnetization": 0.9998899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.779000Z",
"spacegroup": 1
},
{
"id": "mp-1203755",
"created_at": "2022-09-04T14:41:57.792229Z",
"structure_string": "Cs11 Fe10 S16 O1\n1.0\n-6.247648 6.247648 7.209497\n6.247648 -6.247648 7.209497\n6.247648 6.247648 -7.209497\nCs Fe S O\n11 10 16 1\ndirect\n0.500000 0.500000 0.000000 Cs\n0.783014 0.783014 0.000000 Cs\n0.216986 0.216986 0.000000 Cs\n0.167513 0.167513 0.335025 Cs\n0.832487 0.832487 0.664975 Cs\n0.167513 0.832487 0.000000 Cs\n0.832487 0.167513 0.000000 Cs\n0.170904 0.500000 0.670904 Cs\n0.829096 0.500000 0.329096 Cs\n0.500000 0.829096 0.329096 Cs\n0.500000 0.170904 0.670904 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.917785 0.417785 0.835570 Fe\n0.582215 0.082215 0.164430 Fe\n0.917785 0.082215 0.500000 Fe\n0.582215 0.417785 0.500000 Fe\n0.417785 0.582215 0.500000 Fe\n0.082215 0.917785 0.500000 Fe\n0.417785 0.917785 0.835570 Fe\n0.082215 0.582215 0.164430 Fe\n0.840328 0.185337 0.345009 S\n0.840328 0.495320 0.654991 S\n0.185337 0.840328 0.345009 S\n0.495320 0.840328 0.654991 S\n0.159672 0.814663 0.654991 S\n0.159672 0.504680 0.345009 S\n0.814663 0.159672 0.654991 S\n0.504680 0.159672 0.345009 S\n0.831936 0.831936 0.354402 S\n0.477534 0.477534 0.645598 S\n0.831936 0.477534 0.000000 S\n0.477534 0.831936 0.000000 S\n0.168064 0.168064 0.645598 S\n0.522466 0.522466 0.354402 S\n0.168064 0.522466 0.000000 S\n0.522466 0.168064 0.000000 S\n0.000000 0.000000 0.000000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"S",
"O"
],
"chemical_system": "Cs-Fe-O-S",
"density": 3.760948848204504,
"density_atomic": 0.033758685997572827,
"volume": 1125.636228931781,
"volume_molar": 17.838788987323078,
"formula_full": "Cs11 Fe10 S16 O1",
"formula_reduced": "Cs11Fe10S16O",
"formula_anonymous": "AB10C11D16",
"energy": -199.9351998,
"energy_per_atom": -5.26145262631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.6401998,
"band_gap": 0.0139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.0008513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.515000Z",
"spacegroup": 139
},
{
"id": "mp-1233623",
"created_at": "2022-09-04T14:41:56.180831Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.841079 -0.157926 -2.748317\n0.171729 0.184342 -9.252404\n-0.666291 -12.478137 -2.497778\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.255953 0.084190 0.816450 Mg\n0.705068 0.988681 0.356494 Fe\n0.300310 0.010516 0.608883 Fe\n0.035857 0.984214 0.121363 Fe\n0.932490 0.046869 0.869974 Fe\n0.640098 0.082857 0.087161 Fe\n0.412076 0.884538 0.998050 Fe\n0.891542 0.176232 0.502335 Sb\n0.088097 0.805340 0.491399 Sb\n0.251799 0.150482 0.261595 Sb\n0.751503 0.824744 0.757082 Sb\n0.544743 0.211089 0.732839 Sb\n0.468534 0.786330 0.262009 Sb\n0.215025 0.269724 0.996139 Sb\n0.819246 0.736909 0.023468 Sb\n0.809137 0.307198 0.215269 Sb\n0.187424 0.713579 0.773688 Sb\n0.746655 0.328332 0.939440 I\n0.274313 0.648898 0.068907 I\n0.870577 0.676015 0.312590 I\n0.108965 0.348068 0.668059 I\n0.496272 0.297567 0.407822 I\n0.495580 0.706399 0.577391 I\n0.190033 0.056312 0.982856 O\n0.863345 0.936139 0.030269 O\n0.853647 0.972378 0.474147 O\n0.132105 0.018397 0.507763 O\n0.795175 0.096087 0.205449 O\n0.174512 0.931759 0.769602 O\n0.417925 0.172578 0.877670 O\n0.577411 0.852601 0.113964 O\n0.764270 0.040178 0.757913 O\n0.231327 0.947417 0.225838 O\n0.461126 0.042222 0.700389 O\n0.491895 0.973976 0.307825 O\n0.054139 0.234418 0.143412 O\n0.950676 0.749621 0.858122 O\n0.034053 0.768335 0.652086 O\n0.942955 0.233485 0.345430 O\n0.635622 0.812194 0.914072 O\n0.386332 0.185989 0.107702 O\n",
"nsites": 41,
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"elements": [
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"Sb",
"I",
"O"
],
"chemical_system": "Fe-I-Mg-O-Sb",
"density": 4.774741342149107,
"density_atomic": 0.044887479971011814,
"volume": 913.3950051657537,
"volume_molar": 13.41608119655877,
"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
"energy": -249.62671548,
"energy_per_atom": -6.088456475121951,
"energy_above_hull": null,
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"energy_uncorrected": -221.45071548,
"band_gap": 0.2250999999999994,
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"updated_at": "2021-11-28T01:35:32.816000Z",
"spacegroup": 1
}
]
}