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{
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"results": [
{
"id": "mp-1245495",
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"structure_string": "Mg8 Fe3 N8\n1.0\n8.604312 -0.167911 -0.065382\n1.185688 4.194015 0.000000\n1.741275 -0.492275 6.313289\nMg Fe N\n8 3 8\ndirect\n0.055467 0.972267 0.758173 Mg\n0.944533 0.027733 0.241827 Mg\n0.683945 0.658027 0.472471 Mg\n0.316055 0.341973 0.527529 Mg\n0.822395 0.588803 0.969391 Mg\n0.177605 0.411197 0.030609 Mg\n0.609130 0.195435 0.807770 Mg\n0.390870 0.804565 0.192230 Mg\n0.000000 0.500000 0.500000 Fe\n0.378281 0.810860 0.784314 Fe\n0.621719 0.189140 0.215686 Fe\n0.203718 0.898141 0.011413 N\n0.796282 0.101859 0.988587 N\n0.337697 0.831151 0.537859 N\n0.662303 0.168849 0.462141 N\n0.579712 0.710143 0.822229 N\n0.420288 0.289857 0.177771 N\n0.063037 0.468481 0.746991 N\n0.936963 0.531519 0.253009 N\n",
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{
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"nsites": 17,
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"elements": [
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"volume": 231.4769904331081,
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"formula_full": "Na4 Sr1 Si3 O9",
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"formula_anonymous": "AB3C4D9",
"energy": -116.70222849,
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"updated_at": "2021-11-28T01:35:41.408000Z",
"spacegroup": 155
},
{
"id": "mp-1023310",
"created_at": "2022-09-04T14:42:16.517850Z",
"structure_string": "Mg12 Al2 B2\n1.0\n4.956096 0.000000 0.000000\n0.000000 5.986351 0.000000\n0.000000 0.000000 10.461601\nMg Al B\n12 2 2\ndirect\n0.000000 0.260093 0.088972 Mg\n0.000000 0.739907 0.088972 Mg\n0.000000 0.000000 0.333728 Mg\n0.500000 0.746184 0.412611 Mg\n0.500000 0.253816 0.412611 Mg\n0.500000 0.000000 0.166062 Mg\n0.000000 0.760093 0.588972 Mg\n0.000000 0.239907 0.588972 Mg\n0.000000 0.500000 0.833728 Mg\n0.500000 0.246184 0.912611 Mg\n0.500000 0.753816 0.912611 Mg\n0.500000 0.500000 0.666062 Mg\n0.000000 0.500000 0.331697 Al\n0.000000 0.000000 0.831697 Al\n0.500000 0.500000 0.165347 B\n0.500000 0.000000 0.665347 B\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-B-Mg",
"density": 1.9647397902171941,
"density_atomic": 0.05154896416424855,
"volume": 310.3845103273035,
"volume_molar": 11.682370068216846,
"formula_full": "Mg12 Al2 B2",
"formula_reduced": "Mg6AlB",
"formula_anonymous": "ABC6",
"energy": -34.18996342,
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"updated_at": "2021-11-28T01:35:32.810000Z",
"spacegroup": 38
},
{
"id": "mp-559727",
"created_at": "2022-09-04T14:42:16.519449Z",
"structure_string": "Tl4 Cu2 As2 O8\n1.0\n5.488766 0.000000 0.000000\n0.000000 6.167016 0.000000\n0.000000 1.471195 8.824785\nTl Cu As O\n4 2 2 8\ndirect\n0.011945 0.211332 0.814618 Tl\n0.500524 0.266103 0.488208 Tl\n0.511945 0.788668 0.185382 Tl\n0.000524 0.733897 0.511792 Tl\n0.437082 0.336055 0.012237 Cu\n0.937082 0.663945 0.987763 Cu\n0.011156 0.243791 0.217651 As\n0.511156 0.756209 0.782349 As\n0.827177 0.804303 0.796975 O\n0.430499 0.857441 0.598188 O\n0.978822 0.529506 0.188634 O\n0.478822 0.470494 0.811366 O\n0.850195 0.120830 0.089542 O\n0.327177 0.195697 0.203025 O\n0.930499 0.142559 0.401812 O\n0.350195 0.879170 0.910458 O\n",
"nsites": 16,
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"elements": [
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"As",
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],
"chemical_system": "As-Cu-O-Tl",
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"density_atomic": 0.05356314364001376,
"volume": 298.71286322424464,
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"formula_full": "Tl4 Cu2 As2 O8",
"formula_reduced": "Tl2CuAsO4",
"formula_anonymous": "ABC2D4",
"energy": -87.44757416,
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"updated_at": "2021-11-28T01:35:40.169000Z",
"spacegroup": 4
},
{
"id": "mp-1207980",
"created_at": "2022-09-04T14:42:16.520197Z",
"structure_string": "Tm2 Zr2 F14\n1.0\n0.000000 -5.664627 0.000000\n-5.903495 0.000000 1.330962\n-0.069684 0.000000 -8.229583\nTm Zr F\n2 2 14\ndirect\n0.697503 0.653950 0.682572 Tm\n0.197503 0.346050 0.317428 Tm\n0.707272 0.811631 0.223347 Zr\n0.207272 0.188369 0.776653 Zr\n0.890962 0.455420 0.478400 F\n0.390962 0.544580 0.521600 F\n0.429063 0.919761 0.766392 F\n0.929063 0.080239 0.233608 F\n0.941541 0.954585 0.759482 F\n0.441541 0.045415 0.240518 F\n0.991614 0.460343 0.786226 F\n0.491614 0.539657 0.213774 F\n0.702519 0.754244 0.972477 F\n0.202519 0.245756 0.027523 F\n0.709507 0.860244 0.476530 F\n0.209507 0.139756 0.523470 F\n0.506377 0.381343 0.780010 F\n0.006377 0.618657 0.219990 F\n",
"nsites": 18,
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"elements": [
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"Zr",
"F"
],
"chemical_system": "F-Tm-Zr",
"density": 4.735299565451896,
"density_atomic": 0.06528086025149812,
"volume": 275.73166056105885,
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"formula_full": "Tm2 Zr2 F14",
"formula_reduced": "TmZrF7",
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"updated_at": "2021-11-28T01:35:32.907000Z",
"spacegroup": 4
},
{
"id": "mp-1079861",
"created_at": "2022-09-04T14:42:16.529219Z",
"structure_string": "Tm2 Co2 Ge4\n1.0\n2.028735 -8.147015 0.000000\n2.028735 8.147015 0.000000\n0.000000 0.000000 4.241404\nTm Co Ge\n2 2 4\ndirect\n0.891712 0.108288 0.250000 Tm\n0.108288 0.891712 0.750000 Tm\n0.680662 0.319338 0.250000 Co\n0.319338 0.680662 0.750000 Co\n0.542324 0.457676 0.250000 Ge\n0.457676 0.542324 0.750000 Ge\n0.255505 0.744495 0.250000 Ge\n0.744495 0.255505 0.750000 Ge\n",
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],
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"density": 8.838855701212921,
"density_atomic": 0.057059309533107914,
"volume": 140.2049913583007,
"volume_molar": 10.554177415178382,
"formula_full": "Tm2 Co2 Ge4",
"formula_reduced": "TmCoGe2",
"formula_anonymous": "ABC2",
"energy": -46.32241817,
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"updated_at": "2021-11-28T01:35:38.156000Z",
"spacegroup": 63
},
{
"id": "mp-1068387",
"created_at": "2022-09-04T14:42:16.626923Z",
"structure_string": "La1 Ge3 Ru1\n1.0\n-2.227025 2.227025 5.099193\n2.227025 -2.227025 5.099193\n2.227025 2.227025 -5.099193\nLa Ge Ru\n1 3 1\ndirect\n0.999927 0.999927 0.000000 La\n0.423567 0.423567 0.000000 Ge\n0.259737 0.759737 0.500000 Ge\n0.759737 0.259737 0.500000 Ge\n0.658032 0.658032 0.000000 Ru\n",
"nsites": 5,
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"elements": [
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"Ru"
],
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"density": 7.5162950272213545,
"density_atomic": 0.04942633158530413,
"volume": 101.16065343369816,
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"formula_full": "La1 Ge3 Ru1",
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"updated_at": "2021-11-28T01:35:41.915000Z",
"spacegroup": 107
},
{
"id": "mp-1176977",
"created_at": "2022-09-04T14:42:16.637221Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.719871 0.000000 0.000000\n0.032099 8.739723 0.000000\n0.242231 0.084508 12.232975\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.074476 0.082020 0.302683 Li\n0.083091 0.697428 0.237822 Li\n0.208628 0.780099 0.826424 Li\n0.290208 0.281318 0.675914 Li\n0.416210 0.197255 0.261537 Li\n0.426050 0.583842 0.196241 Li\n0.575123 0.420714 0.801983 Li\n0.584254 0.801324 0.739060 Li\n0.707056 0.716661 0.325851 Li\n0.792682 0.218094 0.174239 Li\n0.918860 0.303832 0.763432 Li\n0.925664 0.917031 0.698248 Li\n0.247222 0.461457 0.892232 Mn\n0.754463 0.466306 0.605887 Mn\n0.247909 0.530208 0.390916 V\n0.252670 0.030324 0.108459 V\n0.252053 0.960033 0.610628 V\n0.746657 0.038109 0.389576 V\n0.752855 0.538726 0.109703 V\n0.746995 0.970395 0.890777 V\n0.036201 0.247750 0.506684 P\n0.103883 0.383480 0.147440 P\n0.104782 0.101940 0.849338 P\n0.396023 0.602895 0.649092 P\n0.395974 0.883116 0.352147 P\n0.464158 0.752027 0.993356 P\n0.536414 0.253658 0.007834 P\n0.603103 0.117455 0.647338 P\n0.604108 0.395776 0.348355 P\n0.894480 0.895008 0.149089 P\n0.897146 0.615894 0.854485 P\n0.962512 0.750507 0.493287 P\n0.047529 0.866252 0.565545 O\n0.073359 0.885313 0.147753 O\n0.068793 0.681198 0.403351 O\n0.072423 0.595688 0.832245 O\n0.106824 0.366315 0.427993 O\n0.143374 0.215340 0.181896 O\n0.139024 0.408540 0.025186 O\n0.144012 0.977064 0.760583 O\n0.156550 0.260911 0.807809 O\n0.169183 0.167956 0.567819 O\n0.173136 0.050591 0.956327 O\n0.195081 0.501167 0.216845 O\n0.304300 0.000973 0.281580 O\n0.328964 0.551501 0.542571 O\n0.331406 0.678625 0.932650 O\n0.340816 0.764608 0.686369 O\n0.352443 0.911536 0.472236 O\n0.357536 0.715135 0.318812 O\n0.354803 0.481132 0.740078 O\n0.397586 0.869840 0.074731 O\n0.430309 0.183850 0.097547 O\n0.425140 0.384893 0.350377 O\n0.429039 0.095496 0.668258 O\n0.451090 0.369766 0.933781 O\n0.548778 0.633987 0.065117 O\n0.570123 0.903732 0.331714 O\n0.575460 0.614042 0.648001 O\n0.572745 0.821962 0.903782 O\n0.607655 0.136013 0.929170 O\n0.641738 0.517461 0.256706 O\n0.641450 0.286343 0.680326 O\n0.646336 0.089472 0.527564 O\n0.659054 0.233948 0.311139 O\n0.669936 0.332675 0.067713 O\n0.672904 0.451506 0.452301 O\n0.694395 0.999840 0.718440 O\n0.804917 0.497210 0.788936 O\n0.826289 0.949227 0.043045 O\n0.829336 0.829911 0.432696 O\n0.840100 0.733526 0.187710 O\n0.854873 0.016689 0.239517 O\n0.858274 0.592531 0.976025 O\n0.858307 0.783911 0.819173 O\n0.895839 0.632402 0.575824 O\n0.929539 0.404242 0.169152 O\n0.930524 0.317321 0.597893 O\n0.925573 0.110489 0.851373 O\n0.951232 0.133187 0.434287 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.918425996120637,
"density_atomic": 0.08581242411455683,
"volume": 932.2659373099933,
"volume_molar": 7.017795875292644,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"energy": -612.9082598,
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"updated_at": "2021-11-28T01:35:42.284000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"structure_string": "Rb8 Ti4 O12\n1.0\n3.045650 -6.063113 0.000000\n3.045650 6.063113 0.000000\n0.000000 0.000000 13.536122\nRb Ti O\n8 4 12\ndirect\n0.367215 0.632785 0.073440 Rb\n0.867215 0.132785 0.426560 Rb\n0.132785 0.867215 0.573440 Rb\n0.632785 0.367215 0.926560 Rb\n0.442303 0.557697 0.636881 Rb\n0.557697 0.442303 0.363119 Rb\n0.057697 0.942303 0.136881 Rb\n0.942303 0.057697 0.863119 Rb\n0.755114 0.244886 0.670642 Ti\n0.744886 0.255114 0.170642 Ti\n0.244886 0.755114 0.329358 Ti\n0.255114 0.744886 0.829358 Ti\n0.975065 0.524935 0.750000 O\n0.524935 0.975065 0.250000 O\n0.024935 0.475065 0.250000 O\n0.475065 0.024935 0.750000 O\n0.397563 0.602437 0.863161 O\n0.602437 0.397563 0.136839 O\n0.102437 0.897563 0.363161 O\n0.667891 0.332109 0.564435 O\n0.167891 0.832109 0.935565 O\n0.832109 0.167891 0.064435 O\n0.332109 0.667891 0.435565 O\n0.897563 0.102437 0.636839 O\n",
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]
}