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=-is_magnetic&page=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=1727",
"results": [
{
"id": "mp-1219407",
"created_at": "2022-09-04T14:43:37.021696Z",
"structure_string": "Sc4 Fe1 Si7\n1.0\n3.644803 0.000000 0.000000\n0.000000 3.849535 0.000000\n0.000000 0.000000 14.076421\nSc Fe Si\n4 1 7\ndirect\n0.000000 0.000000 0.110702 Sc\n0.000000 0.500000 0.595995 Sc\n0.500000 0.500000 0.414119 Sc\n0.500000 0.000000 0.898827 Sc\n0.000000 0.000000 0.406722 Fe\n0.000000 0.500000 0.268580 Si\n0.000000 0.000000 0.741342 Si\n0.500000 0.000000 0.270414 Si\n0.500000 0.500000 0.752880 Si\n0.000000 0.500000 0.943205 Si\n0.500000 0.500000 0.054431 Si\n0.500000 0.000000 0.542781 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 3.6343499951622067,
"density_atomic": 0.06075844722634992,
"volume": 197.50340154834967,
"volume_molar": 9.911610705858031,
"formula_full": "Sc4 Fe1 Si7",
"formula_reduced": "Sc4FeSi7",
"formula_anonymous": "AB4C7",
"energy": -76.66658739,
"energy_per_atom": -6.3888822825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.16358739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1619092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.463000Z",
"spacegroup": 25
},
{
"id": "mp-758328",
"created_at": "2022-09-04T14:43:48.467798Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n-5.969091 0.000000 0.000000\n1.573676 7.638117 0.000000\n-0.129231 -3.438647 -9.515994\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.920731 0.156744 0.503158 Li\n0.079269 0.843256 0.496842 Li\n0.920614 0.168164 0.003000 Mn\n0.579228 0.831939 0.996583 Mn\n0.748686 0.498708 0.998649 Mn\n0.420772 0.168061 0.003417 Mn\n0.079386 0.831836 0.997000 Mn\n0.251314 0.501292 0.001351 Mn\n0.586404 0.836799 0.496805 Al\n0.756204 0.501671 0.501266 Al\n0.413596 0.163201 0.503195 Al\n0.243796 0.498329 0.498734 Al\n0.998720 0.498532 0.711634 H\n0.812125 0.843801 0.289197 H\n0.001280 0.501468 0.288366 H\n0.644131 0.139413 0.709511 H\n0.812818 0.805846 0.703084 H\n0.662448 0.193125 0.300784 H\n0.492391 0.487690 0.709679 H\n0.355869 0.860587 0.290489 H\n0.507609 0.512310 0.290321 H\n0.187875 0.156199 0.710803 H\n0.337552 0.806875 0.699216 H\n0.187182 0.194154 0.296916 H\n0.849558 0.899593 0.897003 O\n0.007787 0.570252 0.892793 O\n0.989410 0.462583 0.607407 O\n0.828092 0.882805 0.391867 O\n0.992213 0.429748 0.107207 O\n0.010590 0.537417 0.392593 O\n0.629008 0.093376 0.606602 O\n0.677243 0.229728 0.897283 O\n0.792471 0.758057 0.600434 O\n0.665119 0.245446 0.404829 O\n0.811474 0.770433 0.098850 O\n0.644038 0.098186 0.104255 O\n0.505929 0.570677 0.890959 O\n0.485894 0.438376 0.604866 O\n0.355962 0.901814 0.895745 O\n0.514106 0.561624 0.395134 O\n0.494071 0.429323 0.109041 O\n0.370992 0.906624 0.393398 O\n0.188526 0.229567 0.901150 O\n0.171908 0.117195 0.608133 O\n0.334881 0.754554 0.595171 O\n0.207529 0.241943 0.399566 O\n0.150442 0.100407 0.102997 O\n0.322757 0.770272 0.102717 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.243762178981899,
"density_atomic": 0.11063500795537395,
"volume": 433.85905498702016,
"volume_molar": 5.443250623192532,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.39131552,
"energy_per_atom": -6.8831524066666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.89531552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.851000Z",
"spacegroup": 2
},
{
"id": "mp-863332",
"created_at": "2022-09-04T14:43:37.166129Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n2.894884 5.222852 0.000000\n-2.894884 5.222852 0.000000\n0.000000 3.183286 4.860638\nLi Mn Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Ni\n0.240960 0.240960 0.738884 O\n0.285937 0.770339 0.703381 O\n0.758853 0.758853 0.719337 O\n0.759040 0.759040 0.261116 O\n0.770339 0.285937 0.703381 O\n0.714063 0.229661 0.296619 O\n0.241147 0.241147 0.280663 O\n0.229661 0.714063 0.296619 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.206394434366693,
"density_atomic": 0.10205378115183536,
"volume": 146.9813252453923,
"volume_molar": 5.900948198127293,
"formula_full": "Li3 Mn3 Ni1 O8",
"formula_reduced": "Li3Mn3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -107.32298701,
"energy_per_atom": -7.154865800666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.28198701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0049462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.391000Z",
"spacegroup": 12
},
{
"id": "mp-1190590",
"created_at": "2022-09-04T14:43:48.944546Z",
"structure_string": "N4 Cl4 O16\n1.0\n5.737071 0.000000 0.000000\n0.000000 7.473922 0.000000\n0.000000 0.000000 9.040956\nN Cl O\n4 4 16\ndirect\n0.750000 0.824553 0.680244 N\n0.750000 0.675447 0.180244 N\n0.250000 0.175447 0.319756 N\n0.250000 0.324553 0.819756 N\n0.250000 0.807311 0.931203 Cl\n0.250000 0.692689 0.431203 Cl\n0.750000 0.192689 0.068797 Cl\n0.750000 0.307311 0.568797 Cl\n0.460087 0.696174 0.919175 O\n0.039913 0.803826 0.419175 O\n0.960087 0.303826 0.080825 O\n0.539913 0.196174 0.580825 O\n0.539913 0.303826 0.080825 O\n0.960087 0.196174 0.580825 O\n0.039913 0.696174 0.919175 O\n0.460087 0.803826 0.419175 O\n0.250000 0.897048 0.073558 O\n0.250000 0.602952 0.573558 O\n0.750000 0.102952 0.926442 O\n0.750000 0.397048 0.426442 O\n0.250000 0.936485 0.810925 O\n0.250000 0.563515 0.310925 O\n0.750000 0.063515 0.189075 O\n0.750000 0.436485 0.689075 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.9439647772307806,
"density_atomic": 0.06190961458634094,
"volume": 387.6619190792878,
"volume_molar": 9.727311016613337,
"formula_full": "N4 Cl4 O16",
"formula_reduced": "NClO4",
"formula_anonymous": "ABC4",
"energy": -102.27319649,
"energy_per_atom": -4.261383187083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.28119649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.455000Z",
"spacegroup": 62
},
{
"id": "mp-1096300",
"created_at": "2022-09-04T14:43:37.234928Z",
"structure_string": "Y2 In1 Cu1\n1.0\n-5.840926 6.247359 8.815638\n5.840926 -6.247359 8.815638\n5.840926 6.247359 -8.815638\nY In Cu\n2 1 1\ndirect\n0.000000 0.240469 0.240469 Y\n0.000000 0.759531 0.759531 Y\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"In",
"Cu"
],
"chemical_system": "Cu-In-Y",
"density": 0.45964387489527747,
"density_atomic": 0.0031086232048371256,
"volume": 1286.7432739277829,
"volume_molar": 193.72372793940866,
"formula_full": "Y2 In1 Cu1",
"formula_reduced": "Y2InCu",
"formula_anonymous": "ABC2",
"energy": -11.07238507,
"energy_per_atom": -2.7680962675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.07238507,
"band_gap": 0.1400000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.308000Z",
"spacegroup": 71
},
{
"id": "mp-1228474",
"created_at": "2022-09-04T14:43:37.364390Z",
"structure_string": "Ba2 Ho2 Fe1 Co3 O12\n1.0\n3.954902 0.000000 0.000000\n0.000000 3.954902 0.000000\n0.000000 0.000000 15.151147\nBa Ho Fe Co O\n2 2 1 3 12\ndirect\n0.500000 0.500000 0.245690 Ba\n0.500000 0.500000 0.750761 Ba\n0.500000 0.500000 0.999295 Ho\n0.500000 0.500000 0.504216 Ho\n0.000000 0.000000 0.378586 Fe\n0.000000 0.000000 0.879671 Co\n0.000000 0.000000 0.119742 Co\n0.000000 0.000000 0.623778 Co\n0.500000 0.000000 0.392005 O\n0.500000 0.000000 0.891839 O\n0.000000 0.500000 0.392005 O\n0.000000 0.500000 0.891839 O\n0.500000 0.000000 0.106311 O\n0.500000 0.000000 0.609218 O\n0.000000 0.500000 0.106311 O\n0.000000 0.500000 0.609218 O\n0.000000 0.000000 0.244091 O\n0.000000 0.000000 0.747402 O\n0.000000 0.000000 0.001312 O\n0.000000 0.000000 0.506708 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ho",
"Fe",
"Co",
"O"
],
"chemical_system": "Ba-Co-Fe-Ho-O",
"density": 7.211268492996945,
"density_atomic": 0.08439428361031155,
"volume": 236.98287543205518,
"volume_molar": 7.13572116780691,
"formula_full": "Ba2 Ho2 Fe1 Co3 O12",
"formula_reduced": "Ba2Ho2Fe(CoO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -146.9567079,
"energy_per_atom": -7.347835395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.5427079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9921378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.684000Z",
"spacegroup": 99
},
{
"id": "mp-1522855",
"created_at": "2022-09-04T14:43:23.094675Z",
"structure_string": "K1 Eu1 Zr4 O12\n1.0\n0.000000 -4.116949 -4.088490\n0.000000 -4.116949 4.088490\n-8.463595 0.000000 0.000000\nK Eu Zr O\n1 1 4 12\ndirect\n0.975951 0.024049 -0.000000 K\n0.520439 0.479561 0.500000 Eu\n0.489682 0.989126 0.236605 Zr\n0.489682 0.989126 0.763395 Zr\n0.010874 0.510318 0.763395 Zr\n0.010874 0.510318 0.236605 Zr\n0.208550 0.209284 0.259573 O\n0.790716 0.791450 0.259573 O\n0.790716 0.791450 0.740427 O\n0.208550 0.209284 0.740427 O\n0.310829 0.689171 0.312292 O\n0.700310 0.299690 0.219911 O\n0.700310 0.299690 0.780089 O\n0.310829 0.689171 0.687708 O\n0.458918 0.947073 -0.000000 O\n0.532173 0.077928 0.500000 O\n0.052927 0.541082 0.000000 O\n0.922072 0.467827 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Eu",
"Zr",
"O"
],
"chemical_system": "Eu-K-O-Zr",
"density": 4.3591218279963995,
"density_atomic": 0.0631755758432048,
"volume": 284.92023633744355,
"volume_molar": 9.532387603314177,
"formula_full": "K1 Eu1 Zr4 O12",
"formula_reduced": "KEuZr4O12",
"formula_anonymous": "ABC4D12",
"energy": -156.87181091,
"energy_per_atom": -8.715100606111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.62781091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9847328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.371000Z",
"spacegroup": 38
},
{
"id": "mp-1176508",
"created_at": "2022-09-04T14:43:24.777711Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.890082 0.000000 0.000000\n0.000000 5.187549 0.000000\n0.000000 4.197333 9.500842\nLi V Si O\n4 4 4 16\ndirect\n0.633470 0.914980 0.933618 Li\n0.133470 0.085020 0.566382 Li\n0.866530 0.914980 0.433618 Li\n0.366530 0.085020 0.066382 Li\n0.616007 0.457151 0.348089 V\n0.116007 0.542849 0.151911 V\n0.883993 0.457151 0.848089 V\n0.383993 0.542849 0.651911 V\n0.651415 0.103333 0.637906 Si\n0.151415 0.896667 0.862094 Si\n0.848585 0.103333 0.137906 Si\n0.348585 0.896667 0.362094 Si\n0.659556 0.251365 0.751225 O\n0.135323 0.241312 0.777087 O\n0.418594 0.252457 0.548147 O\n0.836508 0.210135 0.510667 O\n0.336508 0.789865 0.989333 O\n0.918594 0.747543 0.951853 O\n0.840444 0.251365 0.251225 O\n0.364677 0.241312 0.277087 O\n0.635323 0.758688 0.722913 O\n0.159556 0.748635 0.748775 O\n0.081406 0.252457 0.048147 O\n0.663492 0.210135 0.010667 O\n0.163492 0.789865 0.489333 O\n0.581406 0.747543 0.451853 O\n0.864677 0.758688 0.222913 O\n0.340444 0.748635 0.248775 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.431271551243492,
"density_atomic": 0.09645225433138621,
"volume": 290.2990727805997,
"volume_molar": 6.243649567079485,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.14050712,
"energy_per_atom": -7.93358954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.34850712,
"band_gap": 2.3919,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0003888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.266000Z",
"spacegroup": 14
},
{
"id": "mp-729907",
"created_at": "2022-09-04T14:43:24.781822Z",
"structure_string": "Ni1 H48 C16 S8 N2 O14\n1.0\n-9.869812 0.000000 0.000000\n-0.503971 -10.468013 0.000000\n3.847134 4.826362 9.603984\nNi H C S N O\n1 48 16 8 2 14\ndirect\n0.000000 0.000000 0.000000 Ni\n0.627071 0.803278 0.537989 H\n0.372929 0.196722 0.462011 H\n0.662764 0.935821 0.488330 H\n0.337236 0.064179 0.511670 H\n0.798653 0.822177 0.518392 H\n0.201347 0.177823 0.481608 H\n0.646657 0.138669 0.864615 H\n0.353343 0.861331 0.135385 H\n0.585231 0.134652 0.695944 H\n0.414769 0.865348 0.304056 H\n0.540805 0.979882 0.712670 H\n0.459195 0.020118 0.287330 H\n0.763063 0.424567 0.072342 H\n0.236937 0.575433 0.927658 H\n0.918488 0.553397 0.134161 H\n0.081512 0.446603 0.865839 H\n0.865566 0.405902 0.962876 H\n0.134434 0.594098 0.037124 H\n0.030148 0.348567 0.361199 H\n0.969852 0.651433 0.638801 H\n0.011659 0.521771 0.363376 H\n0.988341 0.478229 0.636624 H\n0.853161 0.392759 0.290032 H\n0.146839 0.607241 0.709968 H\n0.265563 0.190285 0.806055 H\n0.734437 0.809715 0.193945 H\n0.195357 0.045292 0.631480 H\n0.804643 0.954708 0.368520 H\n0.073784 0.159057 0.703752 H\n0.926216 0.840943 0.296248 H\n0.328833 0.868897 0.883444 H\n0.671167 0.131103 0.116556 H\n0.343738 0.879080 0.734826 H\n0.656262 0.120920 0.265174 H\n0.401960 0.035154 0.902971 H\n0.598040 0.964846 0.097029 H\n0.650143 0.763708 0.817772 H\n0.349857 0.236292 0.182228 H\n0.648541 0.581289 0.700550 H\n0.351459 0.418711 0.299450 H\n0.478578 0.654663 0.699406 H\n0.521422 0.345337 0.300594 H\n0.379109 0.444800 0.712020 H\n0.620891 0.555200 0.287980 H\n0.546356 0.365934 0.709551 H\n0.453644 0.634066 0.290449 H\n0.471372 0.380366 0.837891 H\n0.528628 0.619634 0.162109 H\n0.710273 0.877505 0.549264 C\n0.289727 0.122495 0.450736 C\n0.621595 0.070858 0.753081 C\n0.378405 0.929142 0.246919 C\n0.870860 0.441470 0.070228 C\n0.129140 0.558530 0.929772 C\n0.968390 0.408113 0.306495 C\n0.031610 0.591887 0.693505 C\n0.173571 0.109937 0.727443 C\n0.826429 0.890063 0.272557 C\n0.324816 0.938193 0.833380 C\n0.675184 0.061807 0.166620 C\n0.590506 0.656392 0.763454 C\n0.409494 0.343608 0.236546 C\n0.484711 0.430034 0.774846 C\n0.515289 0.569966 0.225154 C\n0.786808 0.005999 0.728975 S\n0.213192 0.994001 0.271025 S\n0.988041 0.334943 0.138704 S\n0.011959 0.665057 0.861296 S\n0.144966 0.989686 0.792800 S\n0.855034 0.010314 0.207200 S\n0.588369 0.603180 0.893230 S\n0.411631 0.396820 0.106770 S\n0.780074 0.262311 0.583731 N\n0.219926 0.737689 0.416269 N\n0.832971 0.913221 0.805323 O\n0.167029 0.086779 0.194677 O\n0.900640 0.186012 0.057328 O\n0.099360 0.813988 0.942672 O\n0.129034 0.086869 0.933034 O\n0.870966 0.913131 0.066966 O\n0.491221 0.695443 0.966804 O\n0.508779 0.304557 0.033196 O\n0.654595 0.190605 0.513037 O\n0.345405 0.809395 0.486963 O\n0.877896 0.235901 0.529967 O\n0.122104 0.764099 0.470033 O\n0.806049 0.358818 0.706688 O\n0.193951 0.641182 0.293312 O\n",
"nsites": 89,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.3518006247794476,
"density_atomic": 0.08969442397930724,
"volume": 992.2578913103066,
"volume_molar": 6.714063698529716,
"formula_full": "Ni1 H48 C16 S8 N2 O14",
"formula_reduced": "NiH48C16S8(NO7)2",
"formula_anonymous": "AB2C8D14E16F48",
"energy": -472.0057189699999,
"energy_per_atom": -5.303435044606741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.8467189699999,
"band_gap": 3.3798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.802000Z",
"spacegroup": 2
},
{
"id": "mp-557562",
"created_at": "2022-09-04T14:43:36.988789Z",
"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n4.486264 -7.770438 0.000000\n4.486264 7.770438 0.000000\n0.000000 0.000000 11.018952\nTi H C N O\n3 24 12 3 30\ndirect\n0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.895387 0.974828 0.112296 H\n0.898786 0.638603 0.319860 H\n0.104613 0.079441 0.554371 H\n0.101214 0.739817 0.346807 H\n0.361397 0.101214 0.013474 H\n0.920559 0.025172 0.887704 H\n0.974828 0.079441 0.445629 H\n0.104613 0.025172 0.112296 H\n0.895387 0.920559 0.554371 H\n0.101214 0.361397 0.319860 H\n0.025172 0.104613 0.221037 H\n0.361397 0.260183 0.653193 H\n0.638603 0.898786 0.013474 H\n0.739817 0.101214 0.986526 H\n0.638603 0.739817 0.653193 H\n0.079441 0.104613 0.778963 H\n0.025172 0.920559 0.445629 H\n0.974828 0.895387 0.221037 H\n0.260183 0.361397 0.680140 H\n0.260183 0.898786 0.986526 H\n0.920559 0.895387 0.778963 H\n0.739817 0.638603 0.680140 H\n0.898786 0.260183 0.346807 H\n0.079441 0.974828 0.887704 H\n0.428594 0.214297 0.333333 C\n0.310689 0.621378 0.000000 C\n0.571406 0.785703 0.333333 C\n0.785703 0.214297 0.666667 C\n0.378622 0.689311 0.333333 C\n0.689311 0.310689 0.666667 C\n0.214297 0.785703 0.666667 C\n0.310689 0.689311 0.666667 C\n0.621378 0.310689 0.333333 C\n0.214297 0.428594 0.000000 C\n0.689311 0.378622 0.000000 C\n0.785703 0.571406 0.000000 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.692286 0.239999 0.391352 O\n0.547713 0.239999 0.608648 O\n0.077289 0.722732 0.729339 O\n0.000000 0.753388 0.333333 O\n0.307714 0.547713 0.275315 O\n0.760001 0.307714 0.941982 O\n0.722732 0.645443 0.062672 O\n0.452287 0.692286 0.058018 O\n0.753388 0.000000 0.000000 O\n0.922711 0.645443 0.937328 O\n0.760001 0.452287 0.724685 O\n0.645443 0.722732 0.270661 O\n0.277268 0.922711 0.603994 O\n0.277268 0.354557 0.062672 O\n0.354557 0.077289 0.396006 O\n0.692286 0.452287 0.275315 O\n0.753388 0.753388 0.666667 O\n0.452287 0.760001 0.608648 O\n0.000000 0.246612 0.333333 O\n0.246612 0.000000 0.000000 O\n0.922711 0.277268 0.729339 O\n0.354557 0.277268 0.270661 O\n0.722732 0.077289 0.603994 O\n0.239999 0.692286 0.941982 O\n0.239999 0.547713 0.724685 O\n0.246612 0.246612 0.666667 O\n0.077289 0.354557 0.937328 O\n0.547713 0.307714 0.058018 O\n0.307714 0.760001 0.391352 O\n0.645443 0.922711 0.396006 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ti",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ti",
"density": 1.8024944945116554,
"density_atomic": 0.09371991441927228,
"volume": 768.2465401952409,
"volume_molar": 6.425678893664915,
"formula_full": "Ti3 H24 C12 N3 O30",
"formula_reduced": "TiH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy": -495.09030822,
"energy_per_atom": -6.876254280833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.39730822,
"band_gap": 0.0188999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0768163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.194000Z",
"spacegroup": 181
},
{
"id": "mp-1521341",
"created_at": "2022-09-04T14:43:48.473989Z",
"structure_string": "K1 Ca1 Gd1 Se1 O6\n1.0\n0.000000 -4.059610 -4.059610\n4.059610 0.000000 -4.059610\n4.059610 -4.059610 0.000000\nK Ca Gd Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Se\n0.724728 0.275272 0.275272 O\n0.275272 0.724728 0.724728 O\n0.724728 0.275272 0.724728 O\n0.275272 0.724728 0.275272 O\n0.724728 0.724728 0.275272 O\n0.275272 0.275272 0.724728 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Gd",
"Se",
"O"
],
"chemical_system": "Ca-Gd-K-O-Se",
"density": 5.10519323574571,
"density_atomic": 0.07473379965488357,
"volume": 133.80826408103738,
"volume_molar": 8.05812201147259,
"formula_full": "K1 Ca1 Gd1 Se1 O6",
"formula_reduced": "KCaGdSeO6",
"formula_anonymous": "ABCDE6",
"energy": -74.08699879,
"energy_per_atom": -7.408699878999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.96499879,
"band_gap": 2.0096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.851000Z",
"spacegroup": 216
},
{
"id": "mp-1226363",
"created_at": "2022-09-04T14:43:24.786963Z",
"structure_string": "Cr2 S2 Br1 Cl1\n1.0\n3.503637 0.000000 0.000000\n0.000000 4.750448 0.000000\n0.000000 0.000000 8.172696\nCr S Br Cl\n2 2 1 1\ndirect\n0.000000 0.500000 0.124471 Cr\n0.500000 0.000000 0.867901 Cr\n0.500000 0.500000 0.926324 S\n0.000000 0.000000 0.067102 S\n0.500000 0.500000 0.344794 Br\n0.000000 0.000000 0.669409 Cl\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Cr",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cr-S",
"density": 3.460599005399582,
"density_atomic": 0.04410950997103326,
"volume": 136.02508855664468,
"volume_molar": 13.652703836326324,
"formula_full": "Cr2 S2 Br1 Cl1",
"formula_reduced": "Cr2S2BrCl",
"formula_anonymous": "ABC2D2",
"energy": -38.219469,
"energy_per_atom": -6.3699115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.065469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9992541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.565000Z",
"spacegroup": 25
}
]
}