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=-density_atomic&page=1728",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=1726",
"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-24102",
"created_at": "2022-09-04T14:43:52.962864Z",
"structure_string": "V2 Fe2 H4 O10\n1.0\n5.560572 0.000000 0.000000\n-1.687698 5.454601 0.000000\n-0.594568 -1.474215 6.578874\nV Fe H O\n2 2 4 10\ndirect\n0.257935 0.620962 0.755810 V\n0.742065 0.379038 0.244190 V\n0.636221 0.216720 0.699283 Fe\n0.363779 0.783280 0.300717 Fe\n0.080031 0.113318 0.703912 H\n0.919969 0.886682 0.296088 H\n0.873982 0.850328 0.711800 H\n0.126018 0.149672 0.288200 H\n0.647372 0.638812 0.330593 O\n0.623494 0.262246 0.993793 O\n0.376506 0.737754 0.006207 O\n0.352628 0.361188 0.669407 O\n0.377827 0.861607 0.617930 O\n0.908710 0.033904 0.737590 O\n0.075150 0.470829 0.278394 O\n0.924850 0.529171 0.721606 O\n0.091290 0.966096 0.262410 O\n0.622173 0.138393 0.382070 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"V",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O-V",
"density": 3.1422854311581263,
"density_atomic": 0.09020663448663821,
"volume": 199.5418641038674,
"volume_molar": 6.675939961923782,
"formula_full": "V2 Fe2 H4 O10",
"formula_reduced": "VFeH2O5",
"formula_anonymous": "ABC2D5",
"energy": -130.65869294,
"energy_per_atom": -7.258816274444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.87669294,
"band_gap": 1.9489,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.623000Z",
"spacegroup": 2
},
{
"id": "mp-1643959",
"created_at": "2022-09-04T14:48:31.263317Z",
"structure_string": "Nb2 Co6 O16\n1.0\n5.727535 -0.009481 0.020156\n2.855886 5.006283 -0.091218\n0.030382 -0.189318 9.274032\nNb Co O\n2 6 16\ndirect\n0.681620 0.640328 0.503535 Nb\n0.330761 0.327644 0.994320 Nb\n0.170331 0.658932 0.713819 Co\n0.823731 0.344100 0.214689 Co\n0.170037 0.166112 0.712968 Co\n0.331248 0.841758 0.216221 Co\n0.665159 0.165550 0.714278 Co\n0.829166 0.836581 0.216159 Co\n0.329356 0.826063 0.600438 O\n0.153775 0.679895 0.101270 O\n0.526483 0.513544 0.334963 O\n0.477173 0.489336 0.824812 O\n0.690506 0.647690 0.111331 O\n0.344405 0.321540 0.611774 O\n0.972393 0.028308 0.308170 O\n0.992236 0.006550 0.810168 O\n0.840673 0.318167 0.604095 O\n0.656384 0.188516 0.094127 O\n0.531509 0.961999 0.334231 O\n0.036224 0.489110 0.826105 O\n0.964879 0.503744 0.338982 O\n0.481398 0.040617 0.827724 O\n0.155762 0.176583 0.098196 O\n0.844584 0.827540 0.603341 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O",
"density": 4.964305160112237,
"density_atomic": 0.0902056531620818,
"volume": 266.0587131593263,
"volume_molar": 6.676012587791363,
"formula_full": "Nb2 Co6 O16",
"formula_reduced": "NbCo3O8",
"formula_anonymous": "AB3C8",
"energy": -180.01012144,
"energy_per_atom": -7.500421726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.19012144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.974000Z",
"spacegroup": 1
},
{
"id": "mp-17718",
"created_at": "2022-09-04T14:39:45.998724Z",
"structure_string": "Cs1 K1 Na2 Li12 Si4 O16\n1.0\n-5.570254 5.570254 3.215581\n5.570254 -5.570254 3.215581\n5.570254 5.570254 -3.215581\nCs K Na Li Si O\n1 1 2 12 4 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.073603 0.289948 0.363551 Li\n0.710052 0.073603 0.783656 Li\n0.926397 0.710052 0.636449 Li\n0.289948 0.926397 0.216344 Li\n0.146350 0.500612 0.128773 Li\n0.500612 0.371839 0.354263 Li\n0.853651 0.499388 0.871227 Li\n0.371839 0.017576 0.871227 Li\n0.628161 0.982424 0.128773 Li\n0.982424 0.853651 0.354263 Li\n0.499388 0.628161 0.645737 Li\n0.017576 0.146349 0.645737 Li\n0.214529 0.578542 0.793071 Si\n0.785471 0.421458 0.206929 Si\n0.578542 0.785471 0.364013 Si\n0.421458 0.214529 0.635987 Si\n0.621351 0.510021 0.700807 O\n0.920544 0.621351 0.111330 O\n0.809214 0.920544 0.299193 O\n0.510021 0.809214 0.888670 O\n0.079456 0.378649 0.888670 O\n0.378649 0.489979 0.299193 O\n0.489979 0.190786 0.111330 O\n0.190786 0.079456 0.700807 O\n0.561502 0.161974 0.723475 O\n0.161974 0.438498 0.600472 O\n0.838026 0.561502 0.399528 O\n0.438498 0.838026 0.276525 O\n0.899974 0.327231 0.227205 O\n0.327231 0.100026 0.427256 O\n0.672769 0.899974 0.572744 O\n0.100026 0.672769 0.772795 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Cs",
"K",
"Na",
"Li",
"Si",
"O"
],
"chemical_system": "Cs-K-Li-Na-O-Si",
"density": 2.7861217255744517,
"density_atomic": 0.09020550812466266,
"volume": 399.0887114149231,
"volume_molar": 6.676023321854683,
"formula_full": "Cs1 K1 Na2 Li12 Si4 O16",
"formula_reduced": "CsKNa2Li12(SiO4)4",
"formula_anonymous": "ABC2D4E12F16",
"energy": -222.72717449,
"energy_per_atom": -6.186865958055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.73517449,
"band_gap": 4.6159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.815000Z",
"spacegroup": 87
},
{
"id": "mp-759300",
"created_at": "2022-09-04T14:48:18.071002Z",
"structure_string": "Li14 V14 P12 O48 F6\n1.0\n6.829398 -11.828864 0.000000\n6.829398 11.828864 0.000000\n0.000000 0.000000 6.449721\nLi V P O F\n14 14 12 48 6\ndirect\n0.183326 0.255282 0.743153 Li\n0.928044 0.183326 0.243153 Li\n0.375599 0.499878 0.244093 Li\n0.499878 0.124279 0.744093 Li\n0.255282 0.071956 0.243153 Li\n0.875721 0.375599 0.744093 Li\n0.666667 0.333333 0.562024 Li\n0.333333 0.666667 0.062024 Li\n0.124279 0.624401 0.244093 Li\n0.744718 0.928044 0.743153 Li\n0.500122 0.875721 0.244093 Li\n0.624401 0.500122 0.744093 Li\n0.071956 0.816674 0.743153 Li\n0.816674 0.744718 0.243153 Li\n0.705412 0.126522 0.989028 V\n0.705725 0.123100 0.488761 V\n0.126522 0.421111 0.489028 V\n0.123100 0.417375 0.988761 V\n0.582625 0.705725 0.988761 V\n0.578889 0.705412 0.489028 V\n0.000000 0.000000 0.992800 V\n0.000000 0.000000 0.492800 V\n0.421111 0.294588 0.989028 V\n0.417375 0.294275 0.488761 V\n0.876900 0.582625 0.488761 V\n0.873478 0.578889 0.989028 V\n0.294275 0.876900 0.988761 V\n0.294588 0.873478 0.489028 V\n0.183149 0.242305 0.241048 P\n0.940844 0.183149 0.741048 P\n0.367772 0.484644 0.740000 P\n0.484644 0.116872 0.240000 P\n0.883128 0.367772 0.240000 P\n0.242305 0.059156 0.741048 P\n0.757695 0.940844 0.241048 P\n0.116872 0.632228 0.740000 P\n0.515356 0.883128 0.740000 P\n0.632228 0.515356 0.240000 P\n0.059156 0.816851 0.241048 P\n0.816851 0.757695 0.741048 P\n0.124512 0.109278 0.242379 O\n0.015234 0.124512 0.742379 O\n0.694368 0.011353 0.238338 O\n0.365666 0.367779 0.745241 O\n0.147594 0.278743 0.439088 O\n0.868851 0.147594 0.939088 O\n0.145082 0.276773 0.044045 O\n0.868309 0.145082 0.544045 O\n0.011353 0.316985 0.738338 O\n0.367779 0.002112 0.245241 O\n0.427993 0.546095 0.538763 O\n0.546095 0.118102 0.038763 O\n0.243317 0.458859 0.738538 O\n0.553083 0.130182 0.439794 O\n0.422901 0.553083 0.939794 O\n0.683015 0.694368 0.738338 O\n0.784458 0.243317 0.238538 O\n0.997888 0.365666 0.245241 O\n0.109278 0.984766 0.742379 O\n0.458859 0.215542 0.238538 O\n0.276773 0.131691 0.544045 O\n0.881898 0.427993 0.038763 O\n0.278743 0.131149 0.939088 O\n0.130182 0.577099 0.939794 O\n0.869818 0.422901 0.439794 O\n0.721257 0.868851 0.439088 O\n0.118102 0.572007 0.538763 O\n0.723227 0.868309 0.044045 O\n0.541141 0.784458 0.738538 O\n0.890722 0.015234 0.242379 O\n0.002112 0.634334 0.745241 O\n0.215542 0.756683 0.738538 O\n0.316985 0.305632 0.238338 O\n0.577099 0.446917 0.439794 O\n0.446917 0.869818 0.939794 O\n0.756683 0.541141 0.238538 O\n0.453905 0.881898 0.538763 O\n0.572007 0.453905 0.038763 O\n0.632221 0.997888 0.745241 O\n0.988647 0.683015 0.238338 O\n0.131691 0.854918 0.044045 O\n0.854918 0.723227 0.544045 O\n0.131149 0.852406 0.439088 O\n0.852406 0.721257 0.939088 O\n0.634334 0.632221 0.245241 O\n0.305632 0.988647 0.738338 O\n0.984766 0.875488 0.242379 O\n0.875488 0.890722 0.742379 O\n0.725301 0.241460 0.729485 F\n0.241460 0.516159 0.229485 F\n0.483841 0.725301 0.229485 F\n0.516159 0.274699 0.729485 F\n0.758540 0.483841 0.729485 F\n0.274699 0.758540 0.229485 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.288991685866516,
"density_atomic": 0.09020517799791432,
"volume": 1042.0687823727085,
"volume_molar": 6.676047754308784,
"formula_full": "Li14 V14 P12 O48 F6",
"formula_reduced": "Li7V7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -719.13475748,
"energy_per_atom": -7.650369760425532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.58675748,
"band_gap": 0.6689999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9967374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.716000Z",
"spacegroup": 173
},
{
"id": "mp-1205077",
"created_at": "2022-09-04T14:39:47.486877Z",
"structure_string": "K4 B20 H12 O38\n1.0\n7.523092 0.002464 -2.235015\n-0.662304 9.142584 -1.459037\n-0.059169 0.016512 11.941558\nK B H O\n4 20 12 38\ndirect\n0.977301 0.043466 0.758300 K\n0.022699 0.956534 0.241700 K\n0.432772 0.744772 0.712318 K\n0.567228 0.255228 0.287682 K\n0.679742 0.940723 0.443491 B\n0.320258 0.059277 0.556509 B\n0.455386 0.742780 0.400958 B\n0.544614 0.257220 0.599042 B\n0.501782 0.852502 0.232884 B\n0.498218 0.147498 0.767116 B\n0.503890 0.757662 0.024819 B\n0.496110 0.242338 0.975181 B\n0.321024 0.953830 0.057060 B\n0.678976 0.046170 0.942940 B\n0.273087 0.515836 0.405144 B\n0.726913 0.484164 0.594856 B\n0.078892 0.334721 0.438536 B\n0.921108 0.665279 0.561464 B\n0.098361 0.332853 0.234533 B\n0.901639 0.667147 0.765467 B\n0.130090 0.166506 0.058138 B\n0.869910 0.833494 0.941862 B\n0.919760 0.351414 0.027407 B\n0.080240 0.648586 0.972593 B\n0.866990 0.110287 0.502665 H\n0.133010 0.889713 0.497335 H\n0.631974 0.588553 0.967003 H\n0.368026 0.411447 0.032997 H\n0.056741 0.307038 0.600006 H\n0.943259 0.692962 0.399994 H\n0.757428 0.381528 0.868727 H\n0.242572 0.618472 0.131273 H\n0.221564 0.312576 0.786742 H\n0.778436 0.687424 0.213258 H\n0.077208 0.429561 0.787257 H\n0.922792 0.570439 0.212743 H\n0.799762 0.038456 0.529996 O\n0.200238 0.961544 0.470004 O\n0.587564 0.839408 0.483085 O\n0.412436 0.160592 0.516915 O\n0.381929 0.643269 0.452538 O\n0.618071 0.356731 0.547462 O\n0.649691 0.942872 0.324856 O\n0.350309 0.057128 0.675144 O\n0.406415 0.750237 0.282901 O\n0.593585 0.249763 0.717099 O\n0.574417 0.763030 0.144416 O\n0.425583 0.236970 0.855584 O\n0.380531 0.855742 0.978689 O\n0.619469 0.144258 0.021311 O\n0.373504 0.953467 0.175631 O\n0.626496 0.046533 0.824369 O\n0.549916 0.662675 0.939695 O\n0.450084 0.337325 0.060305 O\n0.198975 0.458569 0.483357 O\n0.801025 0.541431 0.516643 O\n0.015429 0.264370 0.512901 O\n0.984571 0.735630 0.487099 O\n0.244245 0.448244 0.291557 O\n0.755755 0.551756 0.708443 O\n0.019237 0.280806 0.319905 O\n0.980763 0.719194 0.680095 O\n0.172806 0.206371 0.177136 O\n0.827194 0.793629 0.822864 O\n0.003871 0.235953 0.979854 O\n0.996129 0.764047 0.020146 O\n0.958507 0.394920 0.146376 O\n0.041493 0.605080 0.853624 O\n0.202104 0.049833 0.004007 O\n0.797896 0.950167 0.995993 O\n0.791561 0.421791 0.953789 O\n0.208439 0.578209 0.046211 O\n0.098279 0.333568 0.745206 O\n0.901721 0.666432 0.254794 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.0093470904310404,
"density_atomic": 0.0902040065054214,
"volume": 820.362674196212,
"volume_molar": 6.676134457107579,
"formula_full": "K4 B20 H12 O38",
"formula_reduced": "K2B10H6O19",
"formula_anonymous": "A2B6C10D19",
"energy": -549.06458535,
"energy_per_atom": -7.419791693918919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.95858535,
"band_gap": 5.7646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.508000Z",
"spacegroup": 2
},
{
"id": "mp-541620",
"created_at": "2022-09-04T14:44:15.853577Z",
"structure_string": "Ca2 Fe9 O13\n1.0\n1.530463 5.163708 0.000000\n-1.530463 5.163708 0.000000\n0.000000 2.603063 16.833525\nCa Fe O\n2 9 13\ndirect\n0.786528 0.786528 0.228225 Ca\n0.213472 0.213472 0.771775 Ca\n0.500000 0.500000 0.500000 Fe\n0.354713 0.354713 0.040420 Fe\n0.645287 0.645287 0.959580 Fe\n0.248159 0.248159 0.417999 Fe\n0.751841 0.751841 0.582001 Fe\n0.065349 0.065349 0.122067 Fe\n0.934651 0.934651 0.877933 Fe\n0.007257 0.007257 0.331970 Fe\n0.992743 0.992743 0.668030 Fe\n0.000000 0.000000 0.000000 O\n0.119609 0.119609 0.227791 O\n0.880391 0.880391 0.772209 O\n0.694663 0.694663 0.076829 O\n0.305337 0.305337 0.923171 O\n0.429712 0.429712 0.144899 O\n0.570288 0.570288 0.855101 O\n0.374761 0.374761 0.316952 O\n0.625239 0.625239 0.683048 O\n0.607257 0.607257 0.389532 O\n0.392743 0.392743 0.610468 O\n0.880241 0.880241 0.468622 O\n0.119759 0.119759 0.531378 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.935151409737257,
"density_atomic": 0.09020314243671736,
"volume": 266.0661186702821,
"volume_molar": 6.676198408747095,
"formula_full": "Ca2 Fe9 O13",
"formula_reduced": "Ca2Fe9O13",
"formula_anonymous": "A2B9C13",
"energy": -188.76950473,
"energy_per_atom": -7.865396030416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.53450473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0002478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.734000Z",
"spacegroup": 12
},
{
"id": "mp-1178196",
"created_at": "2022-09-04T14:41:07.470373Z",
"structure_string": "La1 Al33 O51\n1.0\n8.494817 4.892758 0.000000\n-8.494817 4.892758 0.000000\n0.000000 3.285389 11.336018\nLa Al O\n1 33 51\ndirect\n0.000000 0.000000 0.500000 La\n0.665770 0.334230 0.000000 Al\n0.570177 0.238595 0.784098 Al\n0.240547 0.072208 0.783168 Al\n0.427429 0.262023 0.215532 Al\n0.000000 0.000000 0.000000 Al\n0.118294 0.780973 0.649789 Al\n0.017682 0.682864 0.950324 Al\n0.317136 0.982318 0.049676 Al\n0.219027 0.881706 0.350211 Al\n0.072208 0.240547 0.783168 Al\n0.099859 0.099859 0.205107 Al\n0.900141 0.900141 0.794893 Al\n0.927792 0.759453 0.216832 Al\n0.982318 0.317136 0.049676 Al\n0.780973 0.118294 0.649789 Al\n0.881706 0.219027 0.350211 Al\n0.682864 0.017682 0.950324 Al\n0.737977 0.572571 0.784468 Al\n0.572571 0.737977 0.784468 Al\n0.761405 0.429823 0.215902 Al\n0.759453 0.927792 0.216832 Al\n0.595339 0.094322 0.214784 Al\n0.547920 0.547920 0.352739 Al\n0.650272 0.650272 0.052686 Al\n0.349728 0.349728 0.947314 Al\n0.334230 0.665770 0.000000 Al\n0.452080 0.452080 0.647261 Al\n0.404661 0.905678 0.785216 Al\n0.429823 0.761405 0.215902 Al\n0.238595 0.570177 0.784098 Al\n0.262023 0.427429 0.215532 Al\n0.905678 0.404661 0.785216 Al\n0.094322 0.595339 0.214784 Al\n0.571020 0.237755 0.283505 O\n0.369316 0.035234 0.888881 O\n0.428444 0.262315 0.712035 O\n0.472649 0.142226 0.101468 O\n0.263028 0.929371 0.710120 O\n0.187033 0.187033 0.898671 O\n0.142663 0.857337 0.500000 O\n0.031816 0.875966 0.899318 O\n0.091723 0.091723 0.708870 O\n0.228200 0.070428 0.297702 O\n0.294237 0.294237 0.110211 O\n0.875966 0.031816 0.899318 O\n0.929371 0.263028 0.710120 O\n0.070428 0.228200 0.297702 O\n0.070629 0.736972 0.289880 O\n0.929572 0.771800 0.702298 O\n0.857774 0.527351 0.898532 O\n0.124034 0.968184 0.100682 O\n0.857337 0.142663 0.500000 O\n0.698612 0.209662 0.901188 O\n0.968184 0.124034 0.100682 O\n0.705763 0.705763 0.889789 O\n0.771800 0.929572 0.702298 O\n0.762245 0.428980 0.716495 O\n0.964766 0.630684 0.111119 O\n0.908277 0.908277 0.291130 O\n0.542467 0.366517 0.900867 O\n0.812967 0.812967 0.101329 O\n0.599865 0.599865 0.710000 O\n0.737685 0.571556 0.287965 O\n0.736972 0.070629 0.289880 O\n0.595106 0.097613 0.708061 O\n0.527351 0.857774 0.898532 O\n0.790338 0.301388 0.098812 O\n0.500000 0.500000 0.500000 O\n0.633483 0.457533 0.099133 O\n0.366517 0.542467 0.900867 O\n0.630684 0.964766 0.111119 O\n0.571556 0.737685 0.287965 O\n0.428980 0.762245 0.716495 O\n0.209662 0.698612 0.901188 O\n0.404894 0.902387 0.291939 O\n0.400135 0.400135 0.290000 O\n0.262315 0.428444 0.712035 O\n0.457533 0.633483 0.099133 O\n0.301388 0.790338 0.098812 O\n0.035234 0.369316 0.888881 O\n0.237755 0.571020 0.283505 O\n0.097613 0.595106 0.708061 O\n0.142226 0.472649 0.101468 O\n0.902387 0.404894 0.291939 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 3.251694284358899,
"density_atomic": 0.0902029290321432,
"volume": 942.3197329846221,
"volume_molar": 6.676214203481187,
"formula_full": "La1 Al33 O51",
"formula_reduced": "LaAl33O51",
"formula_anonymous": "AB33C51",
"energy": -671.57906763,
"energy_per_atom": -7.900930207411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.54206763,
"band_gap": 2.736999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.909000Z",
"spacegroup": 12
},
{
"id": "mp-1203632",
"created_at": "2022-09-04T14:41:28.572771Z",
"structure_string": "Na4 V4 Cu2 H8 O12 F12\n1.0\n0.000000 -5.365853 0.000000\n-8.314949 0.000000 0.021594\n-0.093617 0.000000 -10.435748\nNa V Cu H O F\n4 4 2 8 12 12\ndirect\n0.550372 0.549102 0.337402 Na\n0.050372 0.450898 0.162598 Na\n0.449628 0.450898 0.662598 Na\n0.949628 0.549102 0.837402 Na\n0.951392 0.288740 0.504263 V\n0.451392 0.711260 0.995737 V\n0.048608 0.711260 0.495737 V\n0.548608 0.288740 0.004263 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558091 0.155990 0.286959 H\n0.058091 0.844010 0.213041 H\n0.441909 0.844010 0.713041 H\n0.941909 0.155990 0.786959 H\n0.441819 0.988611 0.261247 H\n0.941819 0.011389 0.238753 H\n0.558181 0.011389 0.738753 H\n0.058181 0.988611 0.761247 H\n0.140839 0.142077 0.466089 O\n0.640839 0.857923 0.033911 O\n0.859161 0.857923 0.533911 O\n0.359161 0.142077 0.966089 O\n0.672586 0.198973 0.544784 O\n0.172586 0.801027 0.955216 O\n0.327414 0.801027 0.455216 O\n0.827414 0.198973 0.044784 O\n0.579737 0.040752 0.307886 O\n0.079737 0.959248 0.192114 O\n0.420263 0.959248 0.692114 O\n0.920263 0.040752 0.807886 O\n0.219733 0.471646 0.465170 F\n0.719733 0.528354 0.034830 F\n0.780267 0.528354 0.534830 F\n0.280267 0.471646 0.965170 F\n0.064269 0.320485 0.676435 F\n0.564269 0.679515 0.823565 F\n0.935731 0.679515 0.323565 F\n0.435731 0.320485 0.176435 F\n0.850698 0.340114 0.334190 F\n0.350698 0.659886 0.165810 F\n0.149302 0.659886 0.665810 F\n0.649302 0.340114 0.834190 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"V",
"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-Na-O-V",
"density": 3.0343956066047952,
"density_atomic": 0.09020222051373608,
"volume": 465.6204665560777,
"volume_molar": 6.676266643660887,
"formula_full": "Na4 V4 Cu2 H8 O12 F12",
"formula_reduced": "Na2V2CuH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -250.42053652,
"energy_per_atom": -5.962393726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.83253652,
"band_gap": 0.7481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9905484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.331000Z",
"spacegroup": 14
},
{
"id": "mp-531066",
"created_at": "2022-09-04T14:45:28.127591Z",
"structure_string": "Ti3 Fe33 O48\n1.0\n5.229965 -0.011988 3.017645\n3.513918 9.843001 6.036651\n0.011476 0.010587 18.086062\nTi Fe O\n3 33 48\ndirect\n0.501086 0.250440 0.165965 Ti\n0.499122 0.500016 0.500132 Ti\n0.000330 0.749734 0.833200 Ti\n0.126036 0.065339 0.041206 Fe\n0.499814 0.248548 0.996717 Fe\n0.129999 0.059878 0.374511 Fe\n0.125864 0.562183 0.041404 Fe\n0.503023 0.994948 0.165903 Fe\n0.008767 0.245739 0.499578 Fe\n0.491130 0.750721 0.002592 Fe\n0.118536 0.063292 0.710798 Fe\n0.498875 0.000254 0.500422 Fe\n0.498452 0.251093 0.336130 Fe\n0.498464 0.504874 0.166997 Fe\n0.121548 0.564064 0.376078 Fe\n0.998817 0.251058 0.166758 Fe\n0.500796 0.749928 0.166081 Fe\n0.499876 0.245576 0.500052 Fe\n0.501468 0.247273 0.669227 Fe\n0.127582 0.560341 0.709439 Fe\n0.501133 0.753444 0.330382 Fe\n0.491630 0.004684 0.834549 Fe\n0.874987 0.437136 0.291640 Fe\n0.499371 0.250292 0.833774 Fe\n0.001285 0.750096 0.165884 Fe\n0.498893 0.753473 0.501050 Fe\n0.508626 0.749026 0.664413 Fe\n0.874521 0.434566 0.625665 Fe\n0.508070 0.495681 0.831867 Fe\n0.873048 0.938778 0.291036 Fe\n0.999745 0.250770 0.833341 Fe\n0.990722 0.753369 0.501213 Fe\n0.501126 0.749316 0.833127 Fe\n0.878068 0.436011 0.957027 Fe\n0.874204 0.939495 0.625186 Fe\n0.875556 0.938445 0.956172 Fe\n0.254397 0.129960 0.086370 O\n0.268517 0.133086 0.241286 O\n0.266879 0.363648 0.087202 O\n0.726465 0.134495 0.087068 O\n0.273672 0.366848 0.244056 O\n0.258949 0.626434 0.084668 O\n0.257518 0.128376 0.417504 O\n0.250866 0.128849 0.579715 O\n0.256089 0.868824 0.083882 O\n0.733483 0.137696 0.243826 O\n0.252761 0.367565 0.419458 O\n0.252871 0.628466 0.245225 O\n0.736159 0.367556 0.089899 O\n0.745113 0.370853 0.247521 O\n0.736954 0.126909 0.417838 O\n0.734382 0.627426 0.084062 O\n0.264420 0.873069 0.248486 O\n0.257201 0.128127 0.751970 O\n0.272130 0.378691 0.580047 O\n0.265228 0.620463 0.422967 O\n0.741719 0.136408 0.582348 O\n0.268966 0.135464 0.908872 O\n0.269973 0.362050 0.756834 O\n0.743632 0.633736 0.248414 O\n0.266178 0.619260 0.576633 O\n0.258105 0.862894 0.419348 O\n0.732521 0.379166 0.424937 O\n0.745819 0.873774 0.087213 O\n0.734131 0.379067 0.577748 O\n0.743611 0.872931 0.247432 O\n0.722382 0.135586 0.757578 O\n0.724457 0.620488 0.422803 O\n0.267002 0.871419 0.582538 O\n0.274279 0.366484 0.909270 O\n0.240734 0.633612 0.755038 O\n0.744898 0.631142 0.582121 O\n0.732925 0.136787 0.909424 O\n0.731569 0.364193 0.757677 O\n0.242666 0.630790 0.908875 O\n0.239603 0.863548 0.756075 O\n0.746368 0.870846 0.421982 O\n0.743215 0.872461 0.582809 O\n0.739445 0.371765 0.915318 O\n0.732142 0.626095 0.752781 O\n0.271105 0.873057 0.913170 O\n0.760706 0.635185 0.911200 O\n0.757528 0.868713 0.758057 O\n0.759702 0.865854 0.910938 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.9115928861185605,
"density_atomic": 0.09020207367913902,
"volume": 931.2424490239478,
"volume_molar": 6.676277511558735,
"formula_full": "Ti3 Fe33 O48",
"formula_reduced": "TiFe11O16",
"formula_anonymous": "AB11C16",
"energy": -687.08160933,
"energy_per_atom": -8.179542968214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.65760933,
"band_gap": 0.5914000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 149.9993758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.465000Z",
"spacegroup": 1
},
{
"id": "mp-1245423",
"created_at": "2022-09-04T14:46:04.349706Z",
"structure_string": "Al4 Fe2 N6\n1.0\n5.492626 -0.002689 0.000000\n-2.747445 4.760097 0.000000\n0.000000 0.000000 5.089716\nAl Fe N\n4 2 6\ndirect\n0.335837 0.332363 0.492148 Al\n0.664163 0.996526 0.492148 Al\n0.664163 0.667637 0.992148 Al\n0.335837 0.003474 0.992148 Al\n0.000000 0.669413 0.486903 Fe\n0.000000 0.330587 0.986903 Fe\n0.345731 0.334148 0.867105 N\n0.654269 0.988418 0.867105 N\n0.654269 0.665852 0.367105 N\n0.345731 0.011582 0.367105 N\n0.000000 0.681188 0.882590 N\n0.000000 0.318812 0.382590 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"Fe",
"N"
],
"chemical_system": "Al-Fe-N",
"density": 3.7902235483815967,
"density_atomic": 0.09020167461290671,
"volume": 133.03522414076062,
"volume_molar": 6.676307048448422,
"formula_full": "Al4 Fe2 N6",
"formula_reduced": "Al2FeN3",
"formula_anonymous": "AB2C3",
"energy": -93.03777301,
"energy_per_atom": -7.753147750833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.87177301,
"band_gap": 0.0817000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9974875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.253000Z",
"spacegroup": 36
},
{
"id": "mp-849540",
"created_at": "2022-09-04T14:44:16.094122Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.348340 0.000000 0.000000\n0.000000 8.235421 0.000000\n0.000000 4.095580 7.209756\nLi Mn B O\n4 6 6 18\ndirect\n0.500000 0.723665 0.299501 Li\n0.000000 0.976717 0.724159 Li\n0.000000 0.302102 0.977734 Li\n0.500000 0.302756 0.980476 Li\n0.751449 0.637419 0.012642 Mn\n0.248551 0.637419 0.012642 Mn\n0.750352 0.358251 0.620636 Mn\n0.249648 0.358251 0.620636 Mn\n0.250743 0.002146 0.369865 Mn\n0.749257 0.002146 0.369865 Mn\n0.500000 0.341356 0.327107 B\n0.000000 0.321248 0.332503 B\n0.500000 0.663670 0.664851 B\n0.000000 0.656414 0.676147 B\n0.250638 0.008349 0.999617 B\n0.749362 0.008349 0.999617 B\n0.269044 0.905459 0.190690 O\n0.730956 0.905459 0.190690 O\n0.500000 0.536258 0.212834 O\n0.500000 0.855126 0.541022 O\n0.000000 0.509320 0.218360 O\n0.000000 0.849341 0.562178 O\n0.232770 0.918263 0.898097 O\n0.767230 0.918263 0.898097 O\n0.500000 0.224581 0.250911 O\n0.500000 0.547800 0.586823 O\n0.000000 0.199232 0.258398 O\n0.000000 0.533320 0.608505 O\n0.500000 0.265907 0.517615 O\n0.000000 0.243497 0.526113 O\n0.500000 0.590431 0.854540 O\n0.000000 0.584438 0.867292 O\n0.749891 0.203438 0.910990 O\n0.250109 0.203438 0.910990 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1289040245959225,
"density_atomic": 0.09020121055600501,
"volume": 376.93507426809697,
"volume_molar": 6.67634139595157,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.15599810000003,
"energy_per_atom": -8.06341170882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.7819981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.000079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.751000Z",
"spacegroup": 6
}
]
}