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{
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{
"id": "mp-19888",
"created_at": "2022-09-04T14:42:43.096106Z",
"structure_string": "Yb4 Cu4 S8\n1.0\n3.929530 0.000000 0.000000\n0.000000 6.296823 0.000000\n0.000000 0.000000 13.843124\nYb Cu S\n4 4 8\ndirect\n0.250000 0.017945 0.635835 Yb\n0.750000 0.517945 0.864165 Yb\n0.750000 0.982055 0.364165 Yb\n0.250000 0.482055 0.135835 Yb\n0.250000 0.130940 0.947041 Cu\n0.250000 0.369060 0.447041 Cu\n0.750000 0.869060 0.052959 Cu\n0.750000 0.630940 0.552959 Cu\n0.250000 0.734906 0.470768 S\n0.750000 0.265094 0.529232 S\n0.750000 0.738532 0.201624 S\n0.250000 0.765094 0.970768 S\n0.250000 0.238532 0.298376 S\n0.750000 0.234906 0.029232 S\n0.750000 0.761468 0.701624 S\n0.250000 0.261468 0.798376 S\n",
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{
"id": "mp-803475",
"created_at": "2022-09-04T14:42:43.103438Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n5.807202 0.000000 0.000000\n-2.899944 -5.049248 0.000000\n0.017183 3.307906 -23.817761\nTi Mn O\n2 18 40\ndirect\n0.120065 0.496280 0.875430 Ti\n0.123760 0.500728 0.374964 Ti\n0.323207 0.699569 0.975433 Mn\n0.121770 0.997616 0.874920 Mn\n0.725270 0.600529 0.674515 Mn\n0.621124 0.996546 0.874920 Mn\n0.921912 0.297299 0.774644 Mn\n0.724044 0.099612 0.674818 Mn\n0.224651 0.598543 0.674798 Mn\n0.824220 0.202424 0.475466 Mn\n0.323977 0.702098 0.475559 Mn\n0.525142 0.902290 0.575084 Mn\n0.923824 0.801031 0.274351 Mn\n0.423128 0.800017 0.274288 Mn\n0.523321 0.399042 0.075295 Mn\n0.324303 0.202025 0.475714 Mn\n0.522671 0.898870 0.075147 Mn\n0.922703 0.300536 0.274324 Mn\n0.722996 0.098428 0.174841 Mn\n0.022969 0.398803 0.075258 Mn\n0.009196 0.623793 0.923227 O\n0.455933 0.623153 0.923126 O\n0.053038 0.661847 0.721892 O\n0.451058 0.062745 0.921792 O\n0.276873 0.890847 0.833387 O\n0.965508 0.102279 0.916658 O\n0.837147 0.977497 0.627720 O\n0.234261 0.370912 0.827124 O\n0.786608 0.370725 0.827064 O\n0.611475 0.223630 0.721439 O\n0.052613 0.221694 0.721710 O\n0.654163 0.826369 0.522231 O\n0.653503 0.266876 0.522384 O\n0.477115 0.090466 0.434466 O\n0.878313 0.487839 0.633578 O\n0.792525 0.932529 0.827980 O\n0.396825 0.536937 0.627516 O\n0.571719 0.711154 0.715742 O\n0.170554 0.314008 0.516576 O\n0.440047 0.579080 0.429263 O\n0.394081 0.975807 0.628092 O\n0.593350 0.175779 0.227377 O\n0.993103 0.579664 0.429116 O\n0.212989 0.826211 0.522646 O\n0.807451 0.424030 0.320819 O\n0.076347 0.688459 0.233346 O\n0.254964 0.871001 0.320449 O\n0.369753 0.510973 0.116299 O\n0.993429 0.131866 0.429298 O\n0.769923 0.912489 0.315429 O\n0.594648 0.735041 0.227584 O\n0.194583 0.335470 0.028205 O\n0.034825 0.176584 0.227401 O\n0.634883 0.775622 0.028243 O\n0.193257 0.775610 0.028370 O\n0.410940 0.022554 0.122216 O\n0.254146 0.422854 0.320703 O\n0.852694 0.022011 0.121972 O\n0.851998 0.462920 0.122232 O\n0.676286 0.287229 0.034223 O\n",
"nsites": 60,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.100545206743167,
"density_atomic": 0.08591256436502111,
"volume": 698.3844614982615,
"volume_molar": 7.009615886232219,
"formula_full": "Ti2 Mn18 O40",
"formula_reduced": "TiMn9O20",
"formula_anonymous": "AB9C20",
"energy": -431.73519676,
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"updated_at": "2021-11-28T01:36:02.929000Z",
"spacegroup": 2
},
{
"id": "mp-1186472",
"created_at": "2022-09-04T14:42:43.109048Z",
"structure_string": "Pm2 Mg1 Ru1\n1.0\n0.000000 3.649274 3.649274\n3.649274 0.000000 3.649274\n3.649274 3.649274 0.000000\nPm Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
],
"chemical_system": "Mg-Pm-Ru",
"density": 7.096431865575832,
"density_atomic": 0.04115386010522117,
"volume": 97.19622873219909,
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"formula_full": "Pm2 Mg1 Ru1",
"formula_reduced": "Pm2MgRu",
"formula_anonymous": "ABC2",
"energy": -20.76245864,
"energy_per_atom": -5.19061466,
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"updated_at": "2021-11-28T01:35:59.266000Z",
"spacegroup": 225
},
{
"id": "mp-1222210",
"created_at": "2022-09-04T14:42:43.111807Z",
"structure_string": "Mg1 Co4 O8\n1.0\n0.000000 4.115726 4.115726\n4.115726 0.000000 4.115726\n4.115726 4.115726 0.000000\nMg Co O\n1 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.626747 0.626747 0.119760 Co\n0.626747 0.119760 0.626747 Co\n0.119760 0.626747 0.626747 Co\n0.626747 0.626747 0.626747 Co\n0.859877 0.859877 0.420369 O\n0.859877 0.420369 0.859877 O\n0.420369 0.859877 0.859877 O\n0.859877 0.859877 0.859877 O\n0.389227 0.389227 0.832320 O\n0.389227 0.832320 0.389227 O\n0.832320 0.389227 0.389227 O\n0.389227 0.389227 0.389227 O\n",
"nsites": 13,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 4.62113203918743,
"density_atomic": 0.09323393054424031,
"volume": 139.43421589237178,
"volume_molar": 6.459172883569938,
"formula_full": "Mg1 Co4 O8",
"formula_reduced": "Mg(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -87.95366849,
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"updated_at": "2021-11-28T01:35:55.892000Z",
"spacegroup": 216
},
{
"id": "mp-776635",
"created_at": "2022-09-04T14:42:43.117519Z",
"structure_string": "Li4 Fe2 F10\n1.0\n2.551900 5.176077 0.000000\n-2.551900 5.176077 0.000000\n0.000000 2.689332 6.745920\nLi Fe F\n4 2 10\ndirect\n0.372491 0.341694 0.746335 Li\n0.341694 0.372491 0.246335 Li\n0.658306 0.627509 0.753665 Li\n0.627509 0.658306 0.253665 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.594856 0.235611 0.956679 F\n0.235611 0.594856 0.456679 F\n0.669203 0.971864 0.645456 F\n0.028136 0.330797 0.854544 F\n0.971864 0.669203 0.145456 F\n0.330797 0.028136 0.354544 F\n0.764389 0.405144 0.543321 F\n0.177641 0.822359 0.750000 F\n0.405144 0.764389 0.043321 F\n0.822359 0.177641 0.250000 F\n",
"nsites": 16,
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"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.0696387590196372,
"density_atomic": 0.08978099624177585,
"volume": 178.2114330399362,
"volume_molar": 6.707589592548816,
"formula_full": "Li4 Fe2 F10",
"formula_reduced": "Li2FeF5",
"formula_anonymous": "AB2C5",
"energy": -90.37514097,
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"updated_at": "2021-11-28T01:35:49.626000Z",
"spacegroup": 15
},
{
"id": "mp-557510",
"created_at": "2022-09-04T14:42:43.123380Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n4.039986 -3.705189 0.000000\n4.039986 3.705189 0.000000\n0.641849 0.000000 5.444074\nCu Te S Cl\n3 1 3 1\ndirect\n0.229244 0.229244 0.804022 Cu\n0.229244 0.804022 0.229244 Cu\n0.804022 0.229244 0.229244 Cu\n0.747591 0.747591 0.747591 Te\n0.528203 0.028585 0.028585 S\n0.028585 0.528203 0.028585 S\n0.028585 0.028585 0.528203 S\n0.431857 0.431857 0.431857 Cl\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cu",
"Te",
"S",
"Cl"
],
"chemical_system": "Cl-Cu-S-Te",
"density": 4.583606581678579,
"density_atomic": 0.04908465528221796,
"volume": 162.98372585084005,
"volume_molar": 12.268886733287617,
"formula_full": "Cu3 Te1 S3 Cl1",
"formula_reduced": "Cu3TeS3Cl",
"formula_anonymous": "ABC3D3",
"energy": -33.53412106,
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"updated_at": "2021-11-28T01:36:00.604000Z",
"spacegroup": 160
},
{
"id": "mp-1176169",
"created_at": "2022-09-04T14:42:43.132466Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.961886 0.000000 0.000000\n1.458782 6.357591 0.000000\n0.636396 0.374904 15.455456\nLi Mn Co O\n9 2 5 16\ndirect\n0.936108 0.124895 0.811739 Li\n0.186058 0.625210 0.561329 Li\n0.443441 0.126398 0.314442 Li\n0.559082 0.875601 0.686876 Li\n0.803207 0.383481 0.437824 Li\n0.070663 0.860347 0.189002 Li\n0.701310 0.621428 0.069676 Li\n0.303699 0.379079 0.933674 Li\n0.731990 0.510558 0.246578 Li\n0.005074 0.998912 0.000598 Mn\n0.376900 0.259082 0.129842 Mn\n0.245008 0.493763 0.749171 Co\n0.503768 0.999631 0.498450 Co\n0.877748 0.242753 0.625064 Co\n0.125871 0.742252 0.370281 Co\n0.627275 0.751924 0.872959 Co\n0.438954 0.058975 0.911418 O\n0.707397 0.545875 0.659796 O\n0.986895 0.038859 0.407023 O\n0.081970 0.803305 0.786665 O\n0.361235 0.293644 0.532922 O\n0.559153 0.812239 0.289471 O\n0.226426 0.541207 0.152889 O\n0.873232 0.296793 0.042057 O\n0.390348 0.192922 0.713862 O\n0.681451 0.707597 0.465910 O\n0.891830 0.196101 0.208482 O\n0.026308 0.949241 0.590688 O\n0.263179 0.471874 0.350405 O\n0.563838 0.952762 0.091468 O\n0.167873 0.697873 0.961539 O\n0.782713 0.445420 0.837897 O\n",
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],
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"volume": 291.033342537413,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
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{
"id": "mp-1208540",
"created_at": "2022-09-04T14:42:43.134919Z",
"structure_string": "Tb4 Al18 Rh6\n1.0\n3.815744 -6.526849 0.000000\n3.815744 6.526849 0.000000\n0.000000 0.000000 9.497425\nTb Al Rh\n4 18 6\ndirect\n0.994672 0.670212 0.250000 Tb\n0.005328 0.329788 0.750000 Tb\n0.670212 0.994672 0.250000 Tb\n0.329788 0.005328 0.750000 Tb\n0.127755 0.127755 0.250000 Al\n0.872245 0.872245 0.750000 Al\n0.001511 0.335085 0.073892 Al\n0.998489 0.664915 0.926108 Al\n0.998489 0.664915 0.573892 Al\n0.335085 0.001511 0.426108 Al\n0.001511 0.335085 0.426108 Al\n0.664915 0.998489 0.573892 Al\n0.664915 0.998489 0.926108 Al\n0.335085 0.001511 0.073892 Al\n0.333321 0.333321 0.550188 Al\n0.666679 0.666679 0.449812 Al\n0.666679 0.666679 0.050188 Al\n0.333321 0.333321 0.949812 Al\n0.338768 0.548074 0.250000 Al\n0.661232 0.451926 0.750000 Al\n0.548074 0.338768 0.250000 Al\n0.451926 0.661232 0.750000 Al\n0.671910 0.328090 0.000000 Rh\n0.328090 0.671910 0.000000 Rh\n0.328090 0.671910 0.500000 Rh\n0.671910 0.328090 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
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"elements": [
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"Al",
"Rh"
],
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"density": 6.103523043219242,
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"volume": 473.06265366017413,
"volume_molar": 10.174463888002492,
"formula_full": "Tb4 Al18 Rh6",
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"formula_anonymous": "A2B3C9",
"energy": -153.47673568,
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"spacegroup": 63
},
{
"id": "mp-767945",
"created_at": "2022-09-04T14:42:43.138842Z",
"structure_string": "Mg7 Co17 O32\n1.0\n2.897003 5.013966 0.000000\n-2.897003 5.013966 0.000000\n0.000000 3.538488 18.937977\nMg Co O\n7 17 32\ndirect\n0.625216 0.625216 0.625135 Mg\n0.750234 0.750234 0.751021 Mg\n0.374784 0.374784 0.374865 Mg\n0.249766 0.249766 0.248979 Mg\n0.500000 0.500000 0.500000 Mg\n0.876430 0.876430 0.876027 Mg\n0.123570 0.123570 0.123973 Mg\n0.100645 0.100645 0.716834 Co\n0.149342 0.149342 0.533635 Co\n0.400922 0.400922 0.783351 Co\n0.625090 0.124797 0.625167 Co\n0.124797 0.625090 0.625167 Co\n0.374910 0.875203 0.374833 Co\n0.875203 0.374910 0.374833 Co\n0.850658 0.850658 0.466365 Co\n0.899355 0.899355 0.283166 Co\n0.122578 0.626508 0.123967 Co\n0.626508 0.122578 0.123967 Co\n0.599078 0.599078 0.216649 Co\n0.349047 0.349047 0.969182 Co\n0.000000 0.000000 0.000000 Co\n0.650953 0.650953 0.030818 Co\n0.877422 0.373492 0.876033 Co\n0.373492 0.877422 0.876033 Co\n0.309569 0.792054 0.566487 O\n0.792054 0.309569 0.566487 O\n0.940089 0.458283 0.684101 O\n0.458283 0.940089 0.684101 O\n0.932529 0.932529 0.681088 O\n0.820205 0.820205 0.568368 O\n0.682750 0.682750 0.430677 O\n0.429776 0.429776 0.681868 O\n0.317250 0.317250 0.569323 O\n0.179795 0.179795 0.431632 O\n0.059911 0.541717 0.315899 O\n0.541717 0.059911 0.315899 O\n0.690431 0.207946 0.433513 O\n0.207946 0.690431 0.433513 O\n0.570224 0.570224 0.318132 O\n0.433662 0.433662 0.179591 O\n0.319759 0.319759 0.070428 O\n0.067471 0.067471 0.318912 O\n0.826809 0.826809 0.065253 O\n0.929781 0.929781 0.181149 O\n0.818710 0.276351 0.062125 O\n0.276351 0.818710 0.062125 O\n0.955428 0.441448 0.182278 O\n0.441448 0.955428 0.182278 O\n0.181290 0.723649 0.937875 O\n0.723649 0.181290 0.937875 O\n0.173191 0.173191 0.934747 O\n0.070219 0.070219 0.818851 O\n0.566338 0.566338 0.820409 O\n0.680241 0.680241 0.929572 O\n0.558552 0.044572 0.817722 O\n0.044572 0.558552 0.817722 O\n",
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],
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"formula_full": "Mg7 Co17 O32",
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}