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=-energy_uncorrected&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10121",
"results": [
{
"id": "mp-764506",
"created_at": "2022-09-04T14:41:01.427651Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.235736 0.000000 0.000000\n0.065674 9.107199 0.000000\n0.134601 0.072276 10.180887\nLi Fe B O\n3 8 8 24\ndirect\n0.148426 0.178956 0.663365 Li\n0.186978 0.169757 0.159674 Li\n0.330165 0.334691 0.398892 Li\n0.161658 0.830145 0.629224 Fe\n0.182969 0.505540 0.125612 Fe\n0.329934 0.992106 0.877995 Fe\n0.332761 0.669369 0.374343 Fe\n0.654305 0.349413 0.630433 Fe\n0.669678 0.996329 0.130149 Fe\n0.830411 0.153970 0.384599 Fe\n0.830232 0.498062 0.883008 Fe\n0.151572 0.498497 0.622506 B\n0.162824 0.836834 0.131524 B\n0.340964 0.998609 0.376923 B\n0.335397 0.665318 0.876061 B\n0.672125 0.004353 0.633652 B\n0.678507 0.322655 0.125453 B\n0.827558 0.496488 0.375213 B\n0.819811 0.166494 0.876234 B\n0.093225 0.499009 0.344722 O\n0.078172 0.141017 0.857316 O\n0.222113 0.797398 0.827364 O\n0.240089 0.871374 0.434533 O\n0.206449 0.127988 0.369846 O\n0.175204 0.557995 0.923747 O\n0.279840 0.367498 0.601991 O\n0.305672 0.959497 0.081490 O\n0.257527 0.630861 0.575504 O\n0.292563 0.717621 0.182506 O\n0.420521 0.326009 0.144003 O\n0.405960 0.004738 0.670741 O\n0.583375 0.992002 0.321809 O\n0.590516 0.651548 0.876544 O\n0.708510 0.297303 0.840808 O\n0.717476 0.364553 0.416225 O\n0.679941 0.619610 0.367746 O\n0.667527 0.053261 0.928570 O\n0.821098 0.438842 0.076792 O\n0.813359 0.879146 0.638972 O\n0.782137 0.135471 0.593936 O\n0.816853 0.192430 0.160408 O\n0.906743 0.845098 0.126220 O\n0.917717 0.502254 0.684745 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2087062280261884,
"density_atomic": 0.08857685820681006,
"volume": 485.45411149719496,
"volume_molar": 6.798774399899633,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.15415964,
"energy_per_atom": -7.95707348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.61815964,
"band_gap": 1.1171999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.003515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.357000Z",
"spacegroup": 1
},
{
"id": "mp-504812",
"created_at": "2022-09-04T14:40:09.828643Z",
"structure_string": "Hf24 P8\n1.0\n10.699334 0.000000 0.000000\n0.000000 10.699334 0.000000\n0.000000 0.000000 5.323109\nHf P\n24 8\ndirect\n0.915814 0.608045 0.532493 Hf\n0.084186 0.391955 0.532493 Hf\n0.891955 0.415814 0.032493 Hf\n0.108045 0.584186 0.032493 Hf\n0.584186 0.891955 0.967507 Hf\n0.415814 0.108045 0.967507 Hf\n0.608045 0.084186 0.467507 Hf\n0.391955 0.915814 0.467507 Hf\n0.862050 0.972383 0.719717 Hf\n0.137950 0.027617 0.719717 Hf\n0.527617 0.362050 0.219717 Hf\n0.472383 0.637950 0.219717 Hf\n0.637950 0.527617 0.780283 Hf\n0.362050 0.472383 0.780283 Hf\n0.972383 0.137950 0.280283 Hf\n0.027617 0.862050 0.280283 Hf\n0.819639 0.716125 0.011791 Hf\n0.180361 0.283875 0.011791 Hf\n0.783875 0.319639 0.511791 Hf\n0.216125 0.680361 0.511791 Hf\n0.680361 0.783875 0.488209 Hf\n0.319639 0.216125 0.488209 Hf\n0.716125 0.180361 0.988209 Hf\n0.283875 0.819639 0.988209 Hf\n0.794358 0.958629 0.212832 P\n0.205642 0.041371 0.212832 P\n0.541371 0.294358 0.712832 P\n0.458629 0.705642 0.712832 P\n0.705642 0.541371 0.287168 P\n0.294358 0.458629 0.287168 P\n0.958629 0.205642 0.787168 P\n0.041371 0.794358 0.787168 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Hf",
"P"
],
"chemical_system": "Hf-P",
"density": 12.348580396621951,
"density_atomic": 0.052513519857833965,
"volume": 609.3668846923854,
"volume_molar": 11.467791106563231,
"formula_full": "Hf24 P8",
"formula_reduced": "Hf3P",
"formula_anonymous": "AB3",
"energy": -307.63151498,
"energy_per_atom": -9.613484843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.63151498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.933000Z",
"spacegroup": 86
},
{
"id": "mp-764741",
"created_at": "2022-09-04T14:42:54.165487Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.292857 0.000000 0.000000\n-0.011338 -9.019819 0.000000\n2.466262 4.499973 10.196550\nLi Fe B O\n3 8 8 24\ndirect\n0.838974 0.186050 0.357332 Li\n0.390855 0.046230 0.097332 Li\n0.569996 0.905197 0.836253 Li\n0.598350 0.590235 0.861642 Fe\n0.911054 0.881224 0.116798 Fe\n0.150480 0.474209 0.622228 Fe\n0.347973 0.017190 0.375665 Fe\n0.660599 0.983571 0.625205 Fe\n0.852732 0.528002 0.372394 Fe\n0.088959 0.105686 0.873599 Fe\n0.396466 0.402913 0.125427 Fe\n0.350742 0.349292 0.364110 B\n0.112917 0.770906 0.873122 B\n0.858750 0.859727 0.374819 B\n0.594354 0.265084 0.875493 B\n0.134613 0.137676 0.615121 B\n0.402690 0.728765 0.118762 B\n0.655613 0.642997 0.622643 B\n0.892506 0.234720 0.133805 B\n0.865115 0.774078 0.900121 O\n0.549163 0.540665 0.666977 O\n0.771744 0.101695 0.136581 O\n0.464982 0.209504 0.360617 O\n0.113041 0.376964 0.398515 O\n0.221887 0.625902 0.827704 O\n0.700896 0.390749 0.860013 O\n0.967588 0.968997 0.334299 O\n0.308935 0.884936 0.170799 O\n0.364885 0.090876 0.570506 O\n0.015983 0.261330 0.598170 O\n0.602961 0.716112 0.056086 O\n0.392613 0.279446 0.938123 O\n0.636418 0.903396 0.424045 O\n0.686169 0.110283 0.826635 O\n0.031604 0.042208 0.667858 O\n0.293770 0.603860 0.132765 O\n0.781890 0.383281 0.171460 O\n0.858466 0.595549 0.560084 O\n0.569630 0.794017 0.647045 O\n0.962085 0.721959 0.366931 O\n0.248985 0.914667 0.897764 O\n0.469534 0.457852 0.328910 O\n0.127737 0.225673 0.094840 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1999036695046583,
"density_atomic": 0.08833386214465626,
"volume": 486.7895386435481,
"volume_molar": 6.817477028388153,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.17549259,
"energy_per_atom": -7.957569595116278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.63949259,
"band_gap": 1.3091000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.473000Z",
"spacegroup": 1
},
{
"id": "mp-17101",
"created_at": "2022-09-04T14:44:14.017964Z",
"structure_string": "Ca4 Nb8 O24\n1.0\n5.274290 0.000000 0.000000\n0.000000 5.943374 0.000000\n0.000000 0.000000 15.180198\nCa Nb O\n4 8 24\ndirect\n0.250000 0.785860 0.000000 Ca\n0.750000 0.714140 0.500000 Ca\n0.750000 0.214140 0.000000 Ca\n0.250000 0.285860 0.500000 Ca\n0.290183 0.815216 0.665314 Nb\n0.790183 0.684784 0.834686 Nb\n0.209817 0.815216 0.334686 Nb\n0.709817 0.684784 0.165314 Nb\n0.290183 0.315216 0.834686 Nb\n0.790183 0.184784 0.665314 Nb\n0.209817 0.315216 0.165314 Nb\n0.709817 0.184784 0.334686 Nb\n0.885612 0.359132 0.243632 O\n0.385612 0.140868 0.256368 O\n0.614388 0.359132 0.756368 O\n0.114388 0.140868 0.743632 O\n0.114388 0.640868 0.756368 O\n0.614388 0.859132 0.743632 O\n0.385612 0.640868 0.243632 O\n0.885612 0.859132 0.256368 O\n0.006667 0.074716 0.398632 O\n0.506667 0.425284 0.101368 O\n0.493333 0.074716 0.601368 O\n0.993333 0.425284 0.898632 O\n0.600763 0.894945 0.087077 O\n0.100763 0.605055 0.412923 O\n0.899237 0.894945 0.912923 O\n0.399237 0.605055 0.587077 O\n0.399237 0.105055 0.912923 O\n0.899237 0.394945 0.587077 O\n0.100763 0.105055 0.087077 O\n0.600763 0.394945 0.412923 O\n0.006667 0.574716 0.101368 O\n0.506667 0.925284 0.398632 O\n0.493333 0.574716 0.898632 O\n0.993333 0.925284 0.601368 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 4.493018847516375,
"density_atomic": 0.0756533213433689,
"volume": 475.8548515881576,
"volume_molar": 7.9601802710910965,
"formula_full": "Ca4 Nb8 O24",
"formula_reduced": "CaNb2O6",
"formula_anonymous": "AB2C6",
"energy": -324.13516647000006,
"energy_per_atom": -9.003754624166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.64716647,
"band_gap": 3.4643999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.984000Z",
"spacegroup": 60
},
{
"id": "mp-766466",
"created_at": "2022-09-04T14:40:58.653042Z",
"structure_string": "Li8 Mn4 B8 O24\n1.0\n8.492187 0.000000 0.000000\n0.000000 5.222095 0.000000\n0.000000 4.502619 9.852379\nLi Mn B O\n8 4 8 24\ndirect\n0.670109 0.436383 0.376185 Li\n0.962402 0.944955 0.876480 Li\n0.170109 0.563617 0.123815 Li\n0.462402 0.055045 0.623520 Li\n0.537598 0.944955 0.376480 Li\n0.829891 0.436383 0.876185 Li\n0.037598 0.055045 0.123520 Li\n0.329891 0.563617 0.623815 Li\n0.286233 0.036775 0.871372 Mn\n0.786233 0.963225 0.628628 Mn\n0.213767 0.036775 0.371372 Mn\n0.713767 0.963225 0.128628 Mn\n0.306292 0.462897 0.380112 B\n0.633577 0.954407 0.869454 B\n0.806292 0.537103 0.119888 B\n0.133577 0.045593 0.630546 B\n0.866423 0.954407 0.369454 B\n0.193708 0.462897 0.880112 B\n0.366423 0.045593 0.130546 B\n0.693708 0.537103 0.619888 B\n0.320017 0.885465 0.062139 O\n0.657407 0.308252 0.594553 O\n0.909284 0.760512 0.096719 O\n0.659786 0.585250 0.163576 O\n0.254146 0.168082 0.676072 O\n0.983968 0.079573 0.665190 O\n0.159786 0.414750 0.336424 O\n0.409284 0.239488 0.403281 O\n0.483968 0.920427 0.834810 O\n0.754146 0.831918 0.823928 O\n0.820017 0.114535 0.437861 O\n0.157407 0.691748 0.905447 O\n0.842593 0.308252 0.094553 O\n0.179983 0.885465 0.562139 O\n0.245854 0.168082 0.176072 O\n0.516032 0.079573 0.165190 O\n0.590716 0.760512 0.596719 O\n0.840214 0.585250 0.663576 O\n0.016032 0.920427 0.334810 O\n0.745854 0.831918 0.323928 O\n0.340214 0.414750 0.836424 O\n0.090716 0.239488 0.903281 O\n0.342593 0.691748 0.405447 O\n0.679983 0.114535 0.937861 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.834256386120734,
"density_atomic": 0.10070412250193918,
"volume": 436.92352315718483,
"volume_molar": 5.980033995017471,
"formula_full": "Li8 Mn4 B8 O24",
"formula_reduced": "Li2Mn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -330.81148545,
"energy_per_atom": -7.518442851136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.65148545,
"band_gap": 1.2393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.665000Z",
"spacegroup": 14
},
{
"id": "mp-764525",
"created_at": "2022-09-04T14:46:15.541477Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.316245 0.000000 0.000000\n-0.083627 9.027464 0.000000\n-0.230075 -0.089964 10.039950\nLi Fe B O\n3 8 8 24\ndirect\n0.650959 0.999507 0.087371 Li\n0.155688 0.502706 0.094423 Li\n0.342307 0.991426 0.356193 Li\n0.151809 0.159057 0.117514 Fe\n0.838259 0.170491 0.374297 Fe\n0.340183 0.334846 0.868876 Fe\n0.663434 0.336007 0.626055 Fe\n0.334926 0.660538 0.372424 Fe\n0.161538 0.841020 0.624154 Fe\n0.665353 0.656774 0.122148 Fe\n0.838232 0.832906 0.862997 Fe\n0.174593 0.173782 0.618702 B\n0.333333 0.325930 0.371856 B\n0.831522 0.167330 0.872594 B\n0.665511 0.330546 0.121102 B\n0.332987 0.670297 0.877351 B\n0.657148 0.668772 0.620843 B\n0.164476 0.830662 0.127562 B\n0.830907 0.833820 0.367648 B\n0.286308 0.042266 0.607021 O\n0.081452 0.190059 0.910714 O\n0.722760 0.031405 0.890384 O\n0.197332 0.196859 0.335656 O\n0.302591 0.301416 0.669020 O\n0.769862 0.196398 0.168753 O\n0.923964 0.195404 0.573969 O\n0.413263 0.327036 0.075965 O\n0.233274 0.461454 0.353310 O\n0.576328 0.307332 0.423736 O\n0.692466 0.288170 0.827483 O\n0.230259 0.531305 0.891191 O\n0.807646 0.455765 0.118168 O\n0.275243 0.695427 0.164398 O\n0.417252 0.685542 0.563797 O\n0.764690 0.532676 0.631638 O\n0.582892 0.694294 0.916050 O\n0.087437 0.822367 0.399528 O\n0.189212 0.788682 0.835068 O\n0.688256 0.709309 0.333047 O\n0.784936 0.795372 0.668187 O\n0.302884 0.959973 0.142893 O\n0.915966 0.832076 0.079554 O\n0.718708 0.971093 0.365349 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2327776760806914,
"density_atomic": 0.08924135445222292,
"volume": 481.83939233038956,
"volume_molar": 6.748150335642955,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.2310627,
"energy_per_atom": -7.958861923255814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.6950627,
"band_gap": 0.8367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.118000Z",
"spacegroup": 1
},
{
"id": "mp-698690",
"created_at": "2022-09-04T14:41:47.274417Z",
"structure_string": "Na4 Ca4 Ga4 Si8 O28\n1.0\n7.265403 0.000000 0.000000\n0.000000 9.574270 0.000000\n0.000000 0.000000 10.822844\nNa Ca Ga Si O\n4 4 4 8 28\ndirect\n0.357792 0.983901 0.339072 Na\n0.642208 0.483901 0.160928 Na\n0.857792 0.516099 0.660928 Na\n0.142208 0.016099 0.839072 Na\n0.322499 0.608340 0.751186 Ca\n0.677501 0.108340 0.748814 Ca\n0.822499 0.891660 0.248814 Ca\n0.177501 0.391660 0.251186 Ca\n0.787812 0.642020 0.945920 Ga\n0.712188 0.357980 0.445920 Ga\n0.287812 0.857980 0.054080 Ga\n0.212188 0.142020 0.554080 Ga\n0.010371 0.336024 0.895004 Si\n0.952877 0.140279 0.108616 Si\n0.989629 0.836024 0.604996 Si\n0.047123 0.640279 0.391384 Si\n0.452877 0.359721 0.891384 Si\n0.510371 0.163976 0.104996 Si\n0.547123 0.859721 0.608616 Si\n0.489629 0.663976 0.395004 Si\n0.506768 0.207107 0.953588 O\n0.517818 0.506020 0.947081 O\n0.437776 0.297732 0.179964 O\n0.460865 0.951760 0.829600 O\n0.543647 0.325300 0.750396 O\n0.769645 0.871276 0.637968 O\n0.592496 0.518135 0.368741 O\n0.230355 0.371276 0.862032 O\n0.407504 0.018135 0.131259 O\n0.562224 0.797732 0.320036 O\n0.539135 0.451760 0.670400 O\n0.482182 0.006020 0.552919 O\n0.456353 0.825300 0.749604 O\n0.493232 0.707107 0.546412 O\n0.006768 0.292893 0.046412 O\n0.017818 0.993980 0.052919 O\n0.043647 0.174700 0.249604 O\n0.960865 0.548240 0.170400 O\n0.937776 0.202268 0.820036 O\n0.092496 0.981865 0.631259 O\n0.269645 0.628724 0.362032 O\n0.907504 0.481865 0.868741 O\n0.730355 0.128724 0.137968 O\n0.956353 0.674700 0.250396 O\n0.982182 0.493980 0.447081 O\n0.039135 0.048240 0.329600 O\n0.062224 0.702268 0.679964 O\n0.993232 0.792893 0.453588 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-Na-O-Si",
"density": 2.6552632287516067,
"density_atomic": 0.06375796679448853,
"volume": 752.8470936772296,
"volume_molar": 9.445314935169131,
"formula_full": "Na4 Ca4 Ga4 Si8 O28",
"formula_reduced": "NaCaGaSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -320.72060867,
"energy_per_atom": -6.6816793472916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.70060867,
"band_gap": 3.1211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.089000Z",
"spacegroup": 19
},
{
"id": "mp-683887",
"created_at": "2022-09-04T14:45:35.793492Z",
"structure_string": "Ba10 Na4 Ru6 O28\n1.0\n2.990355 -5.149042 0.000000\n2.990355 5.149042 0.000000\n0.000000 0.000000 24.519980\nBa Na Ru O\n10 4 6 28\ndirect\n0.005572 0.994428 0.151095 Ba\n0.670189 0.329811 0.935720 Ba\n0.329811 0.670189 0.435720 Ba\n0.994428 0.005572 0.651095 Ba\n0.994098 0.005902 0.328926 Ba\n0.661340 0.338660 0.544485 Ba\n0.663849 0.336151 0.242770 Ba\n0.336151 0.663849 0.742770 Ba\n0.338660 0.661340 0.044485 Ba\n0.005902 0.994098 0.828926 Ba\n0.338376 0.661624 0.895654 Na\n0.655605 0.344395 0.094411 Na\n0.661624 0.338376 0.395654 Na\n0.344395 0.655605 0.594411 Na\n0.006627 0.993373 0.991587 Ru\n0.332115 0.667885 0.186103 Ru\n0.327017 0.672983 0.299063 Ru\n0.667885 0.332115 0.686103 Ru\n0.672983 0.327017 0.799063 Ru\n0.993372 0.006628 0.491587 Ru\n0.886903 0.672663 0.460913 O\n0.629169 0.823203 0.243933 O\n0.480270 0.984721 0.339706 O\n0.024289 0.502126 0.143832 O\n0.278312 0.165842 0.044102 O\n0.493118 0.506882 0.150584 O\n0.370831 0.176797 0.743933 O\n0.176813 0.823187 0.241223 O\n0.506882 0.493118 0.650584 O\n0.145749 0.854251 0.945429 O\n0.672663 0.886903 0.960913 O\n0.165842 0.278312 0.544102 O\n0.497874 0.975711 0.143832 O\n0.834158 0.721688 0.044102 O\n0.984721 0.480270 0.839706 O\n0.327337 0.113097 0.460913 O\n0.975711 0.497874 0.643832 O\n0.721688 0.834158 0.544102 O\n0.015279 0.519730 0.339706 O\n0.502126 0.024289 0.643832 O\n0.518645 0.481355 0.841489 O\n0.113097 0.327337 0.960913 O\n0.854251 0.145749 0.445429 O\n0.176797 0.370831 0.243933 O\n0.823203 0.629169 0.743933 O\n0.481355 0.518645 0.341489 O\n0.823187 0.176813 0.741223 O\n0.519730 0.015279 0.839706 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ru",
"O"
],
"chemical_system": "Ba-Na-O-Ru",
"density": 5.540984947281735,
"density_atomic": 0.06356849757694519,
"volume": 755.0909936466468,
"volume_molar": 9.473467188225776,
"formula_full": "Ba10 Na4 Ru6 O28",
"formula_reduced": "Ba5Na2Ru3O14",
"formula_anonymous": "A2B3C5D14",
"energy": -326.95373177,
"energy_per_atom": -6.811536078541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.71773177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0104547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.128000Z",
"spacegroup": 36
},
{
"id": "mp-759389",
"created_at": "2022-09-04T14:44:52.771095Z",
"structure_string": "Li16 Mn8 F32\n1.0\n-6.193433 6.193433 4.262122\n6.193433 -6.193433 4.262122\n6.193433 6.193433 -4.262121\nLi Mn F\n16 8 32\ndirect\n0.767941 0.375000 0.892941 Li\n0.130631 0.869369 0.000000 Li\n0.380631 0.880631 0.761263 Li\n0.125000 0.517941 0.892941 Li\n0.625000 0.232059 0.107059 Li\n0.869369 0.130631 0.000000 Li\n0.119369 0.619369 0.238737 Li\n0.482059 0.875000 0.107059 Li\n0.767941 0.875000 0.392941 Li\n0.130631 0.130631 0.261263 Li\n0.380631 0.619369 0.500000 Li\n0.625000 0.517941 0.392941 Li\n0.125000 0.232059 0.607059 Li\n0.869369 0.869369 0.738737 Li\n0.119369 0.880631 0.500000 Li\n0.482059 0.375000 0.607059 Li\n0.514545 0.650301 0.864245 Mn\n0.463944 0.099699 0.364245 Mn\n0.349699 0.485455 0.135755 Mn\n0.900301 0.536056 0.635755 Mn\n0.349699 0.213944 0.864245 Mn\n0.900301 0.264545 0.364245 Mn\n0.786056 0.650301 0.135755 Mn\n0.735455 0.099699 0.635755 Mn\n0.517444 0.145217 0.884342 F\n0.989125 0.604783 0.872227 F\n0.854783 0.482556 0.115658 F\n0.883102 0.267444 0.872227 F\n0.395217 0.010875 0.127773 F\n0.366898 0.739125 0.884342 F\n0.754773 0.887975 0.866798 F\n0.228823 0.862025 0.366798 F\n0.732556 0.116898 0.127773 F\n0.260875 0.633102 0.115658 F\n0.743962 0.362735 0.381227 F\n0.268492 0.387265 0.881227 F\n0.112025 0.978823 0.866798 F\n0.612735 0.493962 0.881227 F\n0.612735 0.731508 0.118773 F\n0.637265 0.256038 0.618773 F\n0.112025 0.245227 0.133202 F\n0.637265 0.018492 0.381227 F\n0.137975 0.771177 0.633202 F\n0.137975 0.504773 0.366798 F\n0.506038 0.387265 0.118773 F\n0.981508 0.362735 0.618773 F\n0.517444 0.633102 0.372227 F\n0.989125 0.116898 0.384342 F\n0.021177 0.887975 0.133202 F\n0.495227 0.862025 0.633202 F\n0.854783 0.739125 0.372227 F\n0.883102 0.010875 0.615658 F\n0.366898 0.482556 0.627773 F\n0.395217 0.267444 0.384342 F\n0.260875 0.145217 0.627773 F\n0.732556 0.604783 0.615658 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9417099673080087,
"density_atomic": 0.08563262776062633,
"volume": 653.9563419277513,
"volume_molar": 7.032530610685013,
"formula_full": "Li16 Mn8 F32",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -335.84642782,
"energy_per_atom": -5.997257639642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.71842782,
"band_gap": 3.6632,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9987463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.121000Z",
"spacegroup": 141
},
{
"id": "mp-1202356",
"created_at": "2022-09-04T14:47:56.771051Z",
"structure_string": "Na8 Cr2 C12 N12 O20\n1.0\n10.655974 0.000000 0.000000\n0.000000 9.258438 0.000000\n0.000000 8.183753 9.513360\nNa Cr C N O\n8 2 12 12 20\ndirect\n0.166581 0.416070 0.097040 Na\n0.333419 0.416070 0.597040 Na\n0.833419 0.583930 0.902960 Na\n0.666581 0.583930 0.402960 Na\n0.367266 0.713508 0.204302 Na\n0.132734 0.713508 0.704302 Na\n0.632734 0.286492 0.795698 Na\n0.867266 0.286492 0.295698 Na\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.488042 0.853011 0.714446 C\n0.011958 0.853011 0.214446 C\n0.511958 0.146989 0.285554 C\n0.988042 0.146989 0.785554 C\n0.191280 0.992146 0.977127 C\n0.308720 0.992146 0.477127 C\n0.808720 0.007854 0.022873 C\n0.691280 0.007854 0.522873 C\n0.475633 0.257154 0.456891 C\n0.024367 0.257154 0.956891 C\n0.524367 0.742846 0.543109 C\n0.975633 0.742846 0.043109 C\n0.487757 0.775200 0.835257 N\n0.012243 0.775200 0.335257 N\n0.512243 0.224800 0.164743 N\n0.987757 0.224800 0.664743 N\n0.300521 0.976780 0.973550 N\n0.199479 0.976780 0.473550 N\n0.699479 0.023220 0.026450 N\n0.800521 0.023220 0.526450 N\n0.461914 0.403715 0.429982 N\n0.038086 0.403715 0.929982 N\n0.538086 0.596285 0.570018 N\n0.961914 0.596285 0.070018 N\n0.433162 0.154249 0.808139 O\n0.066838 0.154249 0.308139 O\n0.566838 0.845751 0.191861 O\n0.933162 0.845751 0.691861 O\n0.567963 0.590100 0.135196 O\n0.932037 0.590100 0.635196 O\n0.432037 0.409900 0.864804 O\n0.067963 0.409900 0.364804 O\n0.170863 0.449527 0.305983 O\n0.329137 0.449527 0.805983 O\n0.829137 0.550473 0.694017 O\n0.670863 0.550473 0.194017 O\n0.196368 0.185581 0.628421 O\n0.303632 0.185581 0.128421 O\n0.803632 0.814419 0.371579 O\n0.696368 0.814419 0.871579 O\n0.235328 0.696283 0.880022 O\n0.264672 0.696283 0.380022 O\n0.764672 0.303717 0.119978 O\n0.735328 0.303717 0.619978 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Cr",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-N-Na-O",
"density": 1.627881166863698,
"density_atomic": 0.0575345808608718,
"volume": 938.5659753145851,
"volume_molar": 10.466993362761329,
"formula_full": "Na8 Cr2 C12 N12 O20",
"formula_reduced": "Na4CrC6(N3O5)2",
"formula_anonymous": "AB4C6D6E10",
"energy": -319.27459088,
"energy_per_atom": -5.9124924237037035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.72459088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.338000Z",
"spacegroup": 14
},
{
"id": "mp-1201698",
"created_at": "2022-09-04T14:47:01.409493Z",
"structure_string": "Co8 As8 O40\n1.0\n6.619797 0.000000 0.000000\n-0.836035 7.367080 0.000000\n-1.473628 -0.437395 15.114100\nCo As O\n8 8 40\ndirect\n0.610349 0.908159 0.931120 Co\n0.389651 0.091841 0.068880 Co\n0.641396 0.850866 0.550936 Co\n0.358604 0.149134 0.449064 Co\n0.861460 0.594953 0.432939 Co\n0.138540 0.405047 0.567061 Co\n0.871789 0.651766 0.048110 Co\n0.128211 0.348234 0.951890 Co\n0.097230 0.931118 0.888181 As\n0.902770 0.068882 0.111819 As\n0.146709 0.832617 0.595148 As\n0.853291 0.167383 0.404852 As\n0.352071 0.564417 0.390054 As\n0.647929 0.435583 0.609946 As\n0.399351 0.667827 0.093003 As\n0.600649 0.332173 0.906997 As\n0.322349 0.930288 0.962472 O\n0.677651 0.069712 0.037528 O\n0.900797 0.836593 0.949815 O\n0.099203 0.163407 0.050185 O\n0.548683 0.783325 0.837769 O\n0.451317 0.216675 0.162231 O\n0.578627 0.664936 0.452351 O\n0.421373 0.335064 0.547649 O\n0.347239 0.927007 0.537260 O\n0.652761 0.072993 0.462740 O\n0.617568 0.663284 0.632103 O\n0.382432 0.336716 0.367897 O\n0.713969 0.995015 0.635485 O\n0.286031 0.004985 0.364515 O\n0.921508 0.814817 0.520011 O\n0.078492 0.185183 0.479989 O\n0.887002 0.706837 0.343872 O\n0.112998 0.293163 0.656128 O\n0.582162 0.693043 0.013244 O\n0.417838 0.306957 0.986756 O\n0.817325 0.508866 0.130456 O\n0.182675 0.491134 0.869544 O\n0.933054 0.846460 0.133235 O\n0.066946 0.153540 0.866765 O\n0.112772 0.799335 0.797394 O\n0.887228 0.200665 0.202606 O\n0.112446 0.975971 0.682920 O\n0.887554 0.024029 0.317080 O\n0.194709 0.629360 0.638129 O\n0.805291 0.370640 0.361871 O\n0.161349 0.559543 0.463850 O\n0.838651 0.440457 0.536150 O\n0.291756 0.677003 0.299576 O\n0.708244 0.322997 0.700424 O\n0.377818 0.883752 0.136875 O\n0.622182 0.116248 0.863125 O\n0.164189 0.573516 0.041233 O\n0.835811 0.426484 0.958767 O\n0.498949 0.532682 0.171373 O\n0.501051 0.467318 0.828627 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 3.8541590731372763,
"density_atomic": 0.07597411992973618,
"volume": 737.0931055442429,
"volume_molar": 7.926568633594585,
"formula_full": "Co8 As8 O40",
"formula_reduced": "CoAsO5",
"formula_anonymous": "ABC5",
"energy": -348.32336219,
"energy_per_atom": -6.2200600391071434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.73936219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.325000Z",
"spacegroup": 2
},
{
"id": "mp-759466",
"created_at": "2022-09-04T14:40:32.043868Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.250366 0.000000 0.000000\n0.232373 9.203190 0.000000\n0.201685 0.136108 10.081781\nLi Fe B O\n3 8 8 24\ndirect\n0.324365 0.328685 0.411961 Li\n0.325633 0.325019 0.918663 Li\n0.828999 0.824195 0.901527 Li\n0.175050 0.836366 0.634794 Fe\n0.183412 0.502309 0.128320 Fe\n0.312744 0.001930 0.878329 Fe\n0.326474 0.668364 0.375151 Fe\n0.676800 0.333901 0.636114 Fe\n0.666168 0.004954 0.126180 Fe\n0.835182 0.157922 0.375130 Fe\n0.821290 0.501340 0.879987 Fe\n0.165347 0.502267 0.619339 B\n0.165702 0.836645 0.129716 B\n0.342270 0.001562 0.381898 B\n0.333452 0.664524 0.875260 B\n0.661599 0.002265 0.629694 B\n0.676656 0.328233 0.125206 B\n0.832532 0.494227 0.378140 B\n0.827032 0.168230 0.877632 B\n0.095719 0.494654 0.353007 O\n0.083501 0.176342 0.877670 O\n0.184073 0.788401 0.834340 O\n0.244436 0.871309 0.428706 O\n0.197389 0.128571 0.382779 O\n0.208646 0.538218 0.910162 O\n0.329121 0.383846 0.610829 O\n0.326304 0.945828 0.086595 O\n0.248448 0.638296 0.577497 O\n0.265678 0.710504 0.185323 O\n0.418999 0.331746 0.114515 O\n0.408505 0.992117 0.667697 O\n0.593871 0.002300 0.333793 O\n0.590163 0.675513 0.879542 O\n0.672706 0.286044 0.831066 O\n0.728173 0.358638 0.418710 O\n0.675912 0.611700 0.368092 O\n0.696025 0.046008 0.924645 O\n0.831424 0.436371 0.081835 O\n0.828395 0.889617 0.647127 O\n0.742794 0.135548 0.573888 O\n0.793550 0.196798 0.177938 O\n0.907959 0.851078 0.108080 O\n0.916785 0.485646 0.663741 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1975173859597468,
"density_atomic": 0.088267988398611,
"volume": 487.15282607116325,
"volume_molar": 6.822564861005449,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.27644291,
"energy_per_atom": -7.959917276976745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.74044291,
"band_gap": 1.2487,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.9822537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.238000Z",
"spacegroup": 1
}
]
}