HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10246",
"results": [
{
"id": "mp-776004",
"created_at": "2022-09-04T14:46:10.051048Z",
"structure_string": "Li8 Co2 O8\n1.0\n6.407227 0.000000 0.000000\n0.000000 4.857564 0.000000\n0.000000 0.083572 6.411272\nLi Co O\n8 2 8\ndirect\n0.756770 0.756255 0.571504 Li\n0.243230 0.756255 0.571504 Li\n0.305819 0.244480 0.478304 Li\n0.694181 0.244480 0.478304 Li\n0.000000 0.308832 0.265105 Li\n0.000000 0.790012 0.195252 Li\n0.292278 0.270525 0.005823 Li\n0.707722 0.270525 0.005823 Li\n0.000000 0.235926 0.746841 Co\n0.500000 0.742189 0.238771 Co\n0.500000 0.985441 0.037057 O\n0.234780 0.428166 0.730767 O\n0.765220 0.428166 0.730767 O\n0.500000 0.944796 0.478854 O\n0.000000 0.024555 0.503441 O\n0.741868 0.532623 0.259614 O\n0.258132 0.532623 0.259614 O\n0.000000 0.101208 0.010677 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.50809799368407,
"density_atomic": 0.09020687971839272,
"volume": 199.54132163968302,
"volume_molar": 6.675921813058918,
"formula_full": "Li8 Co2 O8",
"formula_reduced": "Li4CoO4",
"formula_anonymous": "AB4C4",
"energy": -101.08907248,
"energy_per_atom": -5.616059582222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.31707248,
"band_gap": 0.88,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.813000Z",
"spacegroup": 6
},
{
"id": "mp-764801",
"created_at": "2022-09-04T14:43:09.333754Z",
"structure_string": "Li4 Cu10 F24\n1.0\n8.822906 0.000000 0.000000\n0.000000 7.151988 0.000000\n0.000000 7.065646 7.237226\nLi Cu F\n4 10 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.919917 0.000000 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.080083 0.000000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.670508 0.998526 0.000239 Cu\n0.169071 0.472844 0.507670 Cu\n0.169071 0.527156 0.992330 Cu\n0.500000 0.500000 0.000000 Cu\n0.670508 0.001474 0.499761 Cu\n0.329492 0.998526 0.500239 Cu\n0.830929 0.472844 0.007670 Cu\n0.830929 0.527156 0.492330 Cu\n0.329492 0.001474 0.999761 Cu\n0.330524 0.671296 0.324294 F\n0.663487 0.683155 0.316429 F\n0.996516 0.307291 0.681221 F\n0.166966 0.832629 0.989318 F\n0.500432 0.824503 0.997116 F\n0.833202 0.835297 0.978597 F\n0.833202 0.164703 0.521403 F\n0.500432 0.175497 0.502884 F\n0.166966 0.167371 0.510682 F\n0.996516 0.692709 0.818779 F\n0.663487 0.316845 0.183571 F\n0.330524 0.328704 0.175706 F\n0.336513 0.683155 0.816429 F\n0.669476 0.671296 0.824294 F\n0.003484 0.307291 0.181221 F\n0.833034 0.832629 0.489318 F\n0.499568 0.824503 0.497116 F\n0.166798 0.835297 0.478597 F\n0.166798 0.164703 0.021403 F\n0.499568 0.175497 0.002884 F\n0.833034 0.167371 0.010682 F\n0.003484 0.692709 0.318779 F\n0.336513 0.316845 0.683571 F\n0.669476 0.328704 0.675706 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.069496477058,
"density_atomic": 0.0832095230218539,
"volume": 456.67849808512653,
"volume_molar": 7.237321572457954,
"formula_full": "Li4 Cu10 F24",
"formula_reduced": "Li2Cu5F12",
"formula_anonymous": "A2B5C12",
"energy": -173.4182209,
"energy_per_atom": -4.563637392105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.33022089999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0030513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.372000Z",
"spacegroup": 13
},
{
"id": "mp-1329093",
"created_at": "2022-09-04T14:46:26.074391Z",
"structure_string": "Ca5 Mn2 Ni2 O12\n1.0\n4.645467 4.378966 0.000000\n-4.645467 4.378966 0.000000\n0.000000 0.490008 6.361551\nCa Mn Ni O\n5 2 2 12\ndirect\n0.255563 0.109144 0.865031 Ca\n0.122588 0.263061 0.356652 Ca\n0.736939 0.877412 0.643348 Ca\n0.609423 0.390577 0.500000 Ca\n0.890856 0.744437 0.134969 Ca\n0.499700 0.996568 0.252109 Mn\n0.003432 0.500300 0.747891 Mn\n0.751695 0.248305 0.000000 Ni\n0.249368 0.750632 0.500000 Ni\n0.549229 0.719939 0.349870 O\n0.479260 0.285776 0.170755 O\n0.796228 0.082399 0.278415 O\n0.589360 0.985011 0.958952 O\n0.714224 0.520740 0.829245 O\n0.014989 0.410640 0.041048 O\n0.062672 0.791562 0.780589 O\n0.954977 0.574971 0.459169 O\n0.280061 0.450771 0.650130 O\n0.425029 0.045023 0.540831 O\n0.208438 0.937328 0.219411 O\n0.917601 0.203772 0.721585 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ni",
"O"
],
"chemical_system": "Ca-Mn-Ni-O",
"density": 3.9755623528888986,
"density_atomic": 0.08113819335176442,
"volume": 258.81769278442204,
"volume_molar": 7.4220789386963135,
"formula_full": "Ca5 Mn2 Ni2 O12",
"formula_reduced": "Ca5Mn2(NiO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -147.31716147,
"energy_per_atom": -7.015102927142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.65516147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0030792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.622000Z",
"spacegroup": 5
},
{
"id": "mp-1247745",
"created_at": "2022-09-04T14:39:24.566013Z",
"structure_string": "Lu4 Fe2 Co2 O12\n1.0\n0.055804 -5.559315 0.005305\n-5.190379 0.049947 0.031811\n0.048815 0.004598 -7.505623\nLu Fe Co O\n4 2 2 12\ndirect\n0.422033 0.475712 0.752479 Lu\n0.073996 0.976853 0.249432 Lu\n0.577967 0.524288 0.247521 Lu\n0.926004 0.023147 0.750568 Lu\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.045638 0.624834 0.757068 O\n0.455599 0.121527 0.252492 O\n0.954362 0.375166 0.242932 O\n0.544401 0.878473 0.747508 O\n0.186819 0.194725 0.563774 O\n0.300510 0.685544 0.061291 O\n0.813181 0.805275 0.436226 O\n0.699490 0.314456 0.938709 O\n0.192535 0.197593 0.938716 O\n0.312005 0.695156 0.439002 O\n0.807465 0.802407 0.061284 O\n0.687995 0.304844 0.560998 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Lu",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Lu-O",
"density": 8.599412237629807,
"density_atomic": 0.09235968813028395,
"volume": 216.54468962463042,
"volume_molar": 6.520313008750179,
"formula_full": "Lu4 Fe2 Co2 O12",
"formula_reduced": "Lu2FeCoO6",
"formula_anonymous": "ABC2D6",
"energy": -164.32289821,
"energy_per_atom": -8.2161449105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.29089821,
"band_gap": 1.7945999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0031308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.995000Z",
"spacegroup": 14
},
{
"id": "mp-1209516",
"created_at": "2022-09-04T14:44:22.647237Z",
"structure_string": "Rb4 Mn2 Te4 S12\n1.0\n3.499220 -6.060826 0.000000\n3.499220 6.060826 0.000000\n0.000000 0.000000 15.559146\nRb Mn Te S\n4 2 4 12\ndirect\n0.333333 0.666667 0.796884 Rb\n0.666667 0.333333 0.203116 Rb\n0.666667 0.333333 0.703116 Rb\n0.333333 0.666667 0.296884 Rb\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.538847 Te\n0.666667 0.333333 0.461153 Te\n0.666667 0.333333 0.961153 Te\n0.333333 0.666667 0.038847 Te\n0.109404 0.321833 0.608814 S\n0.890596 0.678167 0.391186 S\n0.678167 0.787571 0.608814 S\n0.321833 0.109404 0.891186 S\n0.321833 0.212429 0.391186 S\n0.678167 0.890596 0.108814 S\n0.212429 0.890596 0.608814 S\n0.787571 0.678167 0.891186 S\n0.787571 0.109404 0.391186 S\n0.212429 0.321833 0.108814 S\n0.890596 0.212429 0.891186 S\n0.109404 0.787571 0.108814 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Te",
"S"
],
"chemical_system": "Mn-Rb-S-Te",
"density": 3.389022358183875,
"density_atomic": 0.03333526140895957,
"volume": 659.9618263106532,
"volume_molar": 18.0653773375883,
"formula_full": "Rb4 Mn2 Te4 S12",
"formula_reduced": "Rb2Mn(TeS3)2",
"formula_anonymous": "AB2C2D6",
"energy": -101.10179699,
"energy_per_atom": -4.595536226818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.06579699,
"band_gap": 0.7723999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0031503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.184000Z",
"spacegroup": 165
},
{
"id": "mp-1219636",
"created_at": "2022-09-04T14:46:10.782596Z",
"structure_string": "Rb8 Mn2 As4 S16\n1.0\n9.208409 0.000000 0.000000\n-0.353028 9.361697 0.000000\n-2.803485 -3.227581 10.534970\nRb Mn As S\n8 2 4 16\ndirect\n0.435827 0.518639 0.752250 Rb\n0.564173 0.481361 0.247750 Rb\n0.263953 0.983444 0.961009 Rb\n0.736047 0.016556 0.038991 Rb\n0.102432 0.739662 0.520420 Rb\n0.897568 0.260338 0.479580 Rb\n0.889275 0.317440 0.871034 Rb\n0.110725 0.682560 0.128966 Rb\n0.650848 0.860981 0.572889 Mn\n0.349152 0.139019 0.427111 Mn\n0.452811 0.111851 0.726720 As\n0.547189 0.888149 0.273280 As\n0.867944 0.687529 0.755621 As\n0.132056 0.312471 0.244379 As\n0.514382 0.259465 0.917481 S\n0.485618 0.740535 0.082519 S\n0.475047 0.879318 0.724994 S\n0.524953 0.120682 0.275006 S\n0.230540 0.133491 0.611425 S\n0.769460 0.866509 0.388575 S\n0.903067 0.922799 0.752129 S\n0.096933 0.077201 0.247871 S\n0.073081 0.579610 0.758389 S\n0.926919 0.420390 0.241611 S\n0.600732 0.164168 0.613805 S\n0.399268 0.835832 0.386195 S\n0.787280 0.668185 0.914782 S\n0.212720 0.331815 0.085218 S\n0.691556 0.590174 0.576201 S\n0.308444 0.409826 0.423799 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"As",
"S"
],
"chemical_system": "As-Mn-Rb-S",
"density": 2.9370775182318187,
"density_atomic": 0.033033057260703026,
"volume": 908.1811520875717,
"volume_molar": 18.23064911150108,
"formula_full": "Rb8 Mn2 As4 S16",
"formula_reduced": "Rb4Mn(AsS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -140.26750681,
"energy_per_atom": -4.675583560333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.21950681,
"band_gap": 1.0820999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0031587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.811000Z",
"spacegroup": 2
},
{
"id": "mp-1192482",
"created_at": "2022-09-04T14:47:07.812899Z",
"structure_string": "Nd8 Mn2 S14\n1.0\n4.926485 -8.532923 0.000000\n4.926485 8.532923 0.000000\n0.000000 0.000000 6.995400\nNd Mn S\n8 2 14\ndirect\n0.213510 0.377669 0.267443 Nd\n0.622331 0.835841 0.267443 Nd\n0.164159 0.786490 0.267443 Nd\n0.786490 0.622331 0.767443 Nd\n0.377669 0.164159 0.767443 Nd\n0.835841 0.213510 0.767443 Nd\n0.333333 0.666667 0.814020 Nd\n0.666667 0.333333 0.314020 Nd\n0.000000 0.000000 0.494553 Mn\n0.000000 0.000000 0.994553 Mn\n0.133108 0.244786 0.663660 S\n0.755214 0.888321 0.663660 S\n0.111678 0.866892 0.663660 S\n0.866892 0.755214 0.163660 S\n0.244786 0.111678 0.163660 S\n0.888321 0.133108 0.163660 S\n0.073809 0.517967 0.030892 S\n0.482033 0.555842 0.030892 S\n0.444158 0.926191 0.030892 S\n0.926191 0.482033 0.530892 S\n0.517967 0.444158 0.530892 S\n0.555842 0.073809 0.530892 S\n0.333333 0.666667 0.432473 S\n0.666667 0.333333 0.932473 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"S"
],
"chemical_system": "Mn-Nd-S",
"density": 4.835690054480362,
"density_atomic": 0.04080690922582983,
"volume": 588.135697001246,
"volume_molar": 14.757649805509223,
"formula_full": "Nd8 Mn2 S14",
"formula_reduced": "Nd4MnS7",
"formula_anonymous": "AB4C7",
"energy": -162.43923696,
"energy_per_atom": -6.7683015399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.39723696,
"band_gap": 0.1332000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0031706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.123000Z",
"spacegroup": 173
},
{
"id": "mp-866692",
"created_at": "2022-09-04T14:40:25.880734Z",
"structure_string": "La6 Mn2 Al2 S14\n1.0\n5.124084 -8.875173 0.000000\n5.124084 8.875173 0.000000\n0.000000 0.000000 6.031775\nLa Mn Al S\n6 2 2 14\ndirect\n0.139968 0.374705 0.234584 La\n0.860032 0.625295 0.734584 La\n0.625295 0.765263 0.234584 La\n0.234737 0.860032 0.234584 La\n0.765263 0.139968 0.734584 La\n0.374705 0.234737 0.734584 La\n0.000000 0.000000 0.994934 Mn\n0.000000 0.000000 0.494934 Mn\n0.333333 0.666667 0.654998 Al\n0.666667 0.333333 0.154998 Al\n0.333333 0.666667 0.024429 S\n0.666667 0.333333 0.524429 S\n0.088862 0.235542 0.758703 S\n0.911138 0.764458 0.258703 S\n0.764458 0.853320 0.758703 S\n0.146680 0.911138 0.758703 S\n0.853320 0.088862 0.258703 S\n0.235542 0.146680 0.258703 S\n0.418576 0.519901 0.509286 S\n0.581424 0.480099 0.009286 S\n0.480099 0.898675 0.509286 S\n0.101325 0.581424 0.509286 S\n0.898675 0.418576 0.009286 S\n0.519901 0.101325 0.009286 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Mn",
"Al",
"S"
],
"chemical_system": "Al-La-Mn-S",
"density": 4.377275172165949,
"density_atomic": 0.043746473084788635,
"volume": 548.615655334857,
"volume_molar": 13.766002914858975,
"formula_full": "La6 Mn2 Al2 S14",
"formula_reduced": "La3MnAlS7",
"formula_anonymous": "ABC3D7",
"energy": -161.73333159,
"energy_per_atom": -6.73888881625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.69133159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0031769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.142000Z",
"spacegroup": 173
},
{
"id": "mp-1173149",
"created_at": "2022-09-04T14:41:15.543902Z",
"structure_string": "Ta8 Cr3 O24\n1.0\n9.572658 0.003979 0.006564\n4.788790 4.795580 0.000150\n-0.005294 0.006633 9.222009\nTa Cr O\n8 3 24\ndirect\n0.000576 0.501227 0.170283 Ta\n0.999868 0.001630 0.330550 Ta\n0.500981 0.998282 0.010678 Ta\n0.501161 0.998511 0.637972 Ta\n0.500344 0.499213 0.829300 Ta\n0.499889 0.499433 0.192204 Ta\n0.999869 0.999051 0.665899 Ta\n0.001125 0.497413 0.836188 Ta\n0.000143 0.999893 0.998694 Cr\n0.999971 0.500190 0.503316 Cr\n0.499974 0.500121 0.498915 Cr\n0.000618 0.691093 0.997804 O\n0.000953 0.698587 0.330722 O\n0.000076 0.700876 0.672152 O\n0.301165 0.197995 0.834924 O\n0.288661 0.210370 0.145621 O\n0.287042 0.212214 0.516661 O\n0.191388 0.809692 0.500173 O\n0.200050 0.800905 0.826123 O\n0.196090 0.804784 0.171389 O\n0.498435 0.310995 0.333621 O\n0.499930 0.302015 0.673534 O\n0.499024 0.304115 0.994993 O\n0.500616 0.696184 0.994993 O\n0.500709 0.689324 0.333130 O\n0.501527 0.696216 0.673561 O\n0.800574 0.198810 0.826783 O\n0.803678 0.195399 0.171565 O\n0.808495 0.190788 0.499986 O\n0.712588 0.788414 0.514695 O\n0.697173 0.803659 0.834825 O\n0.711138 0.790175 0.146269 O\n0.999274 0.302410 0.330487 O\n0.998417 0.300225 0.672042 O\n0.998457 0.309889 0.998140 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.799187803401136,
"density_atomic": 0.0827082336252252,
"volume": 423.1743136795191,
"volume_molar": 7.281186522841308,
"formula_full": "Ta8 Cr3 O24",
"formula_reduced": "Ta8Cr3O24",
"formula_anonymous": "A3B8C24",
"energy": -350.19498942,
"energy_per_atom": -10.005571126285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.70998942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0032182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.843000Z",
"spacegroup": 25
},
{
"id": "mp-753428",
"created_at": "2022-09-04T14:42:28.669509Z",
"structure_string": "Ti4 V4 O12\n1.0\n5.150667 0.000000 0.000000\n0.010906 5.552044 0.000000\n0.028737 0.800318 7.579521\nTi V O\n4 4 12\ndirect\n0.501053 0.797424 0.145390 Ti\n0.495913 0.188682 0.349474 Ti\n0.999288 0.303850 0.646612 Ti\n0.503292 0.204950 0.856516 Ti\n0.000609 0.302699 0.155087 V\n0.999708 0.694941 0.349589 V\n0.498866 0.808142 0.647652 V\n0.999844 0.698115 0.847833 V\n0.321901 0.498766 0.248759 O\n0.832563 0.660902 0.103523 O\n0.656332 0.853178 0.394257 O\n0.201713 0.992850 0.256196 O\n0.636784 0.157859 0.092939 O\n0.147124 0.641508 0.592202 O\n0.837217 0.339370 0.413052 O\n0.363161 0.849467 0.912395 O\n0.335152 0.160420 0.591983 O\n0.170440 0.339813 0.896674 O\n0.691540 0.483727 0.752906 O\n0.807499 0.023338 0.746961 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 4.498801513679512,
"density_atomic": 0.09227240982884859,
"volume": 216.74951415159728,
"volume_molar": 6.526480419412654,
"formula_full": "Ti4 V4 O12",
"formula_reduced": "TiVO3",
"formula_anonymous": "ABC3",
"energy": -186.11433069,
"energy_per_atom": -9.3057165345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.07033069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0032291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.499000Z",
"spacegroup": 1
},
{
"id": "mp-1221703",
"created_at": "2022-09-04T14:42:14.761567Z",
"structure_string": "Mn2 Cd4 S6\n1.0\n2.066801 7.592826 0.000000\n-2.066801 7.592826 0.000000\n0.000000 2.557038 9.466937\nMn Cd S\n2 4 6\ndirect\n0.904522 0.904522 0.568128 Mn\n0.568661 0.568661 0.239520 Mn\n0.847977 0.847977 0.182191 Cd\n0.512128 0.512128 0.847332 Cd\n0.179931 0.179931 0.510414 Cd\n0.237832 0.237832 0.902726 Cd\n0.715890 0.715890 0.064475 S\n0.389651 0.389651 0.708972 S\n0.050749 0.050749 0.383232 S\n0.110540 0.110540 0.776672 S\n0.782805 0.782805 0.450434 S\n0.449603 0.449603 0.115905 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"S"
],
"chemical_system": "Cd-Mn-S",
"density": 4.202168055593067,
"density_atomic": 0.04038681944545075,
"volume": 297.12664093809207,
"volume_molar": 14.911153793959741,
"formula_full": "Mn2 Cd4 S6",
"formula_reduced": "MnCd2S3",
"formula_anonymous": "AB2C3",
"energy": -56.97651978,
"energy_per_atom": -4.748043314999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.95851978,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0032314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.670000Z",
"spacegroup": 8
},
{
"id": "mp-1289284",
"created_at": "2022-09-04T14:42:50.068749Z",
"structure_string": "Li6 Mn8 O16\n1.0\n-0.052518 4.244570 4.150061\n4.149491 -4.244342 -0.052517\n8.713709 4.614186 -4.617151\nLi Mn O\n6 8 16\ndirect\n0.250098 0.000287 0.250027 Li\n0.749806 0.999637 0.750065 Li\n0.334861 0.127102 0.038085 Li\n0.835064 0.127294 0.537176 Li\n0.164876 0.872952 0.461961 Li\n0.664468 0.872448 0.962863 Li\n0.000623 0.501086 0.998466 Mn\n0.499090 0.498760 0.501462 Mn\n0.249872 0.999768 0.750029 Mn\n0.250048 0.500034 0.749953 Mn\n0.749759 0.499551 0.750020 Mn\n0.750488 0.000477 0.249881 Mn\n0.750232 0.500126 0.250066 Mn\n0.250163 0.500434 0.250017 Mn\n0.898583 0.247969 0.353907 O\n0.398181 0.247575 0.853711 O\n0.601897 0.752544 0.146162 O\n0.101605 0.751891 0.646231 O\n0.109660 0.246519 0.144537 O\n0.609337 0.245064 0.645173 O\n0.636756 0.237688 0.148046 O\n0.135629 0.236246 0.648731 O\n0.114680 0.715632 0.148047 O\n0.614691 0.715278 0.648670 O\n0.385693 0.284829 0.351985 O\n0.885192 0.284383 0.851273 O\n0.863468 0.762579 0.351985 O\n0.364089 0.763303 0.851274 O\n0.390751 0.754165 0.355495 O\n0.890338 0.754379 0.854704 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.932294664165872,
"density_atomic": 0.09637575319639385,
"volume": 311.28161394356323,
"volume_molar": 6.248605650560387,
"formula_full": "Li6 Mn8 O16",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -226.03018604,
"energy_per_atom": -7.534339534666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.69418604,
"band_gap": 0.4203000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0032414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.174000Z",
"spacegroup": 12
}
]
}