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_above_hull&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=102",
"results": [
{
"id": "mp-1338697",
"created_at": "2022-09-04T14:46:21.023453Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.821900 0.375164 0.069997 B\n0.375164 0.178100 0.319997 B\n0.624836 0.821900 0.819997 B\n0.178100 0.624836 0.569997 B\n0.336864 0.647421 0.513911 B\n0.647421 0.663136 0.763911 B\n0.352579 0.336864 0.263911 B\n0.663136 0.352579 0.013911 B\n0.298199 0.805613 0.466165 B\n0.805613 0.701801 0.716165 B\n0.194387 0.298199 0.216165 B\n0.701801 0.194387 0.966165 B\n0.139306 0.783416 0.522044 B\n0.783416 0.860694 0.772044 B\n0.216584 0.139306 0.272044 B\n0.860694 0.216584 0.022044 B\n0.266537 0.751104 0.616283 B\n0.751104 0.733463 0.866283 B\n0.248896 0.266537 0.366283 B\n0.733463 0.248896 0.116283 B\n0.723249 0.218622 0.566927 B\n0.218622 0.276751 0.816927 B\n0.781378 0.723249 0.316927 B\n0.276751 0.781378 0.066927 B\n0.885210 0.199351 0.519609 B\n0.199351 0.114790 0.769609 B\n0.800649 0.885210 0.269609 B\n0.114790 0.800649 0.019609 B\n0.885920 0.356936 0.455995 B\n0.356936 0.114080 0.705995 B\n0.643064 0.885920 0.205995 B\n0.114080 0.643064 0.955995 B\n0.724027 0.376223 0.502798 B\n0.376223 0.275973 0.752798 B\n0.623777 0.724027 0.252798 B\n0.275973 0.623777 0.002798 B\n0.836322 0.325641 0.607944 B\n0.325641 0.163678 0.857944 B\n0.674359 0.836322 0.357944 B\n0.163678 0.674359 0.107944 B\n0.094610 0.669731 0.482226 H\n0.669731 0.905390 0.732226 H\n0.330269 0.094610 0.232226 H\n0.905390 0.330269 0.982226 H\n0.244535 0.566591 0.475751 H\n0.566591 0.755465 0.725751 H\n0.433409 0.244535 0.225751 H\n0.755465 0.433409 0.975751 H\n0.335759 0.703746 0.397064 H\n0.703746 0.664241 0.647064 H\n0.296254 0.335759 0.147064 H\n0.664241 0.296254 0.897064 H\n0.185862 0.806282 0.403136 H\n0.806282 0.814138 0.653136 H\n0.193718 0.185862 0.153136 H\n0.814138 0.193718 0.903136 H\n0.125282 0.544488 0.630215 H\n0.544488 0.874718 0.880215 H\n0.455512 0.125282 0.380215 H\n0.874718 0.455512 0.130215 H\n0.129782 0.634167 0.209479 H\n0.634167 0.870218 0.459479 H\n0.365833 0.129782 0.959479 H\n0.870218 0.365833 0.709479 H\n0.348163 0.536888 0.005942 H\n0.536888 0.651837 0.255942 H\n0.463112 0.348163 0.755942 H\n0.651837 0.463112 0.505942 H\n0.034516 0.574158 0.914709 H\n0.574158 0.965484 0.164709 H\n0.425842 0.034516 0.664709 H\n0.965484 0.425842 0.414709 H\n0.035919 0.879238 0.039076 H\n0.879238 0.964081 0.289076 H\n0.120762 0.035919 0.789076 H\n0.964081 0.120762 0.539076 H\n0.348945 0.841241 0.130856 H\n0.841241 0.651055 0.380856 H\n0.158759 0.348945 0.880856 H\n0.651055 0.158759 0.630856 H\n0.220507 0.623748 0.885794 H\n0.623748 0.779493 0.135794 H\n0.376252 0.220507 0.635794 H\n0.779493 0.376252 0.385794 H\n0.098210 0.757257 0.898530 H\n0.757257 0.901790 0.148530 H\n0.242743 0.098210 0.648530 H\n0.901790 0.242743 0.398530 H\n0.221703 0.861973 0.982736 H\n0.861973 0.778297 0.232736 H\n0.138027 0.221703 0.732736 H\n0.778297 0.138027 0.482736 H\n0.343629 0.728032 0.970139 H\n0.728032 0.656371 0.220139 H\n0.271968 0.343629 0.720139 H\n0.656371 0.271968 0.470139 H\n0.432522 0.587895 0.521956 H\n0.587895 0.567478 0.771956 H\n0.412105 0.432522 0.271956 H\n0.567478 0.412105 0.021956 H\n0.357890 0.894388 0.429781 H\n0.894388 0.642110 0.679781 H\n0.105612 0.357890 0.179781 H\n0.642110 0.105612 0.929781 H\n0.050619 0.851756 0.537723 H\n0.851756 0.949381 0.787723 H\n0.148244 0.050619 0.287723 H\n0.949381 0.148244 0.037723 H\n0.297153 0.789824 0.719413 H\n0.789824 0.702847 0.969413 H\n0.210176 0.297153 0.469413 H\n0.702847 0.210176 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.86230164,
"energy_per_atom": -4.7309134075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.97430164,
"band_gap": 5.964700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.204000Z",
"spacegroup": 78
},
{
"id": "mp-1194623",
"created_at": "2022-09-04T14:46:21.025155Z",
"structure_string": "Rb8 Th4 Si24 O60\n1.0\n7.425251 0.000000 0.000000\n-3.500895 11.928233 0.000000\n-0.305540 -2.988000 17.528001\nRb Th Si O\n8 4 24 60\ndirect\n0.139532 0.823409 0.467845 Rb\n0.860468 0.176591 0.532155 Rb\n0.204440 0.877232 0.986694 Rb\n0.795560 0.122768 0.013306 Rb\n0.117979 0.707191 0.248164 Rb\n0.882021 0.292809 0.751836 Rb\n0.104912 0.738543 0.758280 Rb\n0.895088 0.261457 0.241720 Rb\n0.624871 0.757919 0.889028 Th\n0.375129 0.242081 0.110972 Th\n0.604117 0.723733 0.364924 Th\n0.395883 0.276267 0.635076 Th\n0.341871 0.165123 0.903312 Si\n0.658129 0.834877 0.096688 Si\n0.542205 0.997153 0.811458 Si\n0.457795 0.002847 0.188542 Si\n0.952774 0.008758 0.830356 Si\n0.047226 0.991242 0.169644 Si\n0.440323 0.993456 0.640965 Si\n0.559677 0.006544 0.359035 Si\n0.691919 0.859635 0.571873 Si\n0.308081 0.140365 0.428127 Si\n0.057224 0.018402 0.664337 Si\n0.942776 0.981598 0.335663 Si\n0.578745 0.659825 0.670787 Si\n0.421255 0.340175 0.329213 Si\n0.197551 0.510021 0.600918 Si\n0.802449 0.489979 0.399082 Si\n0.774916 0.482189 0.579358 Si\n0.225084 0.517811 0.420642 Si\n0.442619 0.395274 0.842869 Si\n0.557381 0.604726 0.157131 Si\n0.187821 0.528326 0.902795 Si\n0.812179 0.471674 0.097205 Si\n0.807629 0.555654 0.934251 Si\n0.192371 0.444346 0.065749 Si\n0.449961 0.099717 0.839800 O\n0.550039 0.900283 0.160200 O\n0.382824 0.144064 0.988311 O\n0.617176 0.855936 0.011689 O\n0.115405 0.118829 0.876606 O\n0.884595 0.881171 0.123394 O\n0.482978 0.891935 0.857389 O\n0.517022 0.108065 0.142611 O\n0.772144 0.060138 0.820619 O\n0.227856 0.939862 0.179381 O\n0.477298 0.950269 0.720899 O\n0.522702 0.049731 0.279101 O\n0.901112 0.901808 0.874830 O\n0.098888 0.098192 0.125170 O\n0.019166 0.969326 0.745074 O\n0.980834 0.030674 0.254926 O\n0.532811 0.127467 0.641993 O\n0.467189 0.872533 0.358007 O\n0.209071 0.956521 0.623211 O\n0.790929 0.043479 0.376789 O\n0.506183 0.908520 0.573041 O\n0.493817 0.091480 0.426959 O\n0.724795 0.808864 0.486274 O\n0.275205 0.191136 0.513726 O\n0.676753 0.768811 0.629821 O\n0.323247 0.231189 0.370179 O\n0.866970 0.972809 0.606900 O\n0.133030 0.027191 0.393100 O\n0.129206 0.155107 0.675304 O\n0.870794 0.844893 0.324696 O\n0.348284 0.623893 0.651428 O\n0.651716 0.376107 0.348572 O\n0.646932 0.552114 0.628318 O\n0.353068 0.447886 0.371682 O\n0.635253 0.688989 0.761107 O\n0.364747 0.311011 0.238893 O\n0.994932 0.539528 0.614428 O\n0.005068 0.460472 0.385572 O\n0.203428 0.394166 0.629336 O\n0.796572 0.605834 0.370664 O\n0.235185 0.502048 0.509952 O\n0.764815 0.497952 0.490048 O\n0.692447 0.351370 0.590488 O\n0.307553 0.648630 0.409512 O\n0.418417 0.300884 0.899314 O\n0.581583 0.699116 0.100686 O\n0.243979 0.431091 0.840354 O\n0.756021 0.568909 0.159646 O\n0.501280 0.351900 0.759502 O\n0.498720 0.648100 0.240498 O\n0.959389 0.505167 0.882452 O\n0.040611 0.494833 0.117548 O\n0.857215 0.692022 0.944243 O\n0.142785 0.307978 0.055757 O\n0.600971 0.512054 0.885783 O\n0.399029 0.487946 0.114217 O\n0.787599 0.499750 0.011558 O\n0.212401 0.500250 0.988442 O\n0.309392 0.655281 0.894975 O\n0.690608 0.344719 0.105025 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Rb",
"Th",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Th",
"density": 3.4718904631869827,
"density_atomic": 0.06183745266827641,
"volume": 1552.457222243398,
"volume_molar": 9.738662412737861,
"formula_full": "Rb8 Th4 Si24 O60",
"formula_reduced": "Rb2Th(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -781.2742559000001,
"energy_per_atom": -8.138273498958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.0542559,
"band_gap": 4.8855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.282000Z",
"spacegroup": 2
},
{
"id": "mp-780115",
"created_at": "2022-09-04T14:46:21.031162Z",
"structure_string": "Li7 Cr3 Co1 P6 O24\n1.0\n7.439061 -4.398372 0.000000\n7.439061 4.398372 0.000000\n4.838508 0.000000 7.160597\nLi Cr Co P O\n7 3 1 6 24\ndirect\n0.444897 0.254588 0.697432 Li\n0.697432 0.444897 0.254588 Li\n0.843940 0.208817 0.662782 Li\n0.994039 0.994039 0.994039 Li\n0.254588 0.697432 0.444897 Li\n0.208817 0.662782 0.843940 Li\n0.662782 0.843940 0.208817 Li\n0.141090 0.141090 0.141090 Cr\n0.642896 0.642896 0.642896 Cr\n0.357882 0.357882 0.357882 Cr\n0.853049 0.853049 0.853049 Co\n0.748522 0.045728 0.456573 P\n0.045728 0.456573 0.748522 P\n0.456573 0.748522 0.045728 P\n0.540814 0.252881 0.963001 P\n0.963001 0.540814 0.252881 P\n0.252881 0.963001 0.540814 P\n0.883959 0.498178 0.688707 O\n0.498178 0.688707 0.883959 O\n0.688707 0.883959 0.498178 O\n0.915481 0.057002 0.272921 O\n0.589634 0.241731 0.428125 O\n0.780765 0.032119 0.625610 O\n0.057002 0.272921 0.915481 O\n0.241731 0.428125 0.589634 O\n0.428125 0.589634 0.241731 O\n0.374468 0.218060 0.973353 O\n0.719764 0.076996 0.965886 O\n0.973353 0.374468 0.218060 O\n0.032119 0.625610 0.780765 O\n0.272921 0.915481 0.057002 O\n0.625610 0.780765 0.032119 O\n0.588314 0.397917 0.760716 O\n0.760716 0.588314 0.397917 O\n0.965886 0.719764 0.076996 O\n0.218060 0.973353 0.374468 O\n0.397917 0.760716 0.588314 O\n0.076996 0.965886 0.719764 O\n0.310598 0.122328 0.497855 O\n0.497855 0.310598 0.122328 O\n0.122328 0.497855 0.310598 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P",
"density": 2.9531144805250302,
"density_atomic": 0.08749727973013026,
"volume": 468.5859963470542,
"volume_molar": 6.882660556504406,
"formula_full": "Li7 Cr3 Co1 P6 O24",
"formula_reduced": "Li7Cr3Co(PO4)6",
"formula_anonymous": "AB3C6D7E24",
"energy": -305.51720507,
"energy_per_atom": -7.4516391480487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.39420507,
"band_gap": 2.4409,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9976744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.455000Z",
"spacegroup": 146
},
{
"id": "mp-510402",
"created_at": "2022-09-04T14:46:21.297463Z",
"structure_string": "Gd1 S1\n1.0\n0.000000 2.794370 2.794370\n2.794370 0.000000 2.794370\n2.794370 2.794370 0.000000\nGd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Gd",
"S"
],
"chemical_system": "Gd-S",
"density": 7.203646573125033,
"density_atomic": 0.04582983246297679,
"volume": 43.639696951012894,
"volume_molar": 13.140219888137123,
"formula_full": "Gd1 S1",
"formula_reduced": "GdS",
"formula_anonymous": "AB",
"energy": -22.83722957,
"energy_per_atom": -11.418614785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.33422957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7844332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.485000Z",
"spacegroup": 225
},
{
"id": "mp-672205",
"created_at": "2022-09-04T14:46:21.032473Z",
"structure_string": "Ce2 C12 N18\n1.0\n4.841981 -5.222952 0.000000\n4.841981 5.222952 0.000000\n0.000000 0.000000 10.167986\nCe C N\n2 12 18\ndirect\n0.298919 0.701081 0.750000 Ce\n0.701081 0.298919 0.250000 Ce\n0.572635 0.254395 0.824015 C\n0.254395 0.572635 0.324015 C\n0.414434 0.140925 0.750000 C\n0.745605 0.427365 0.824015 C\n0.745605 0.427365 0.675985 C\n0.427365 0.745605 0.324015 C\n0.572635 0.254395 0.675985 C\n0.859075 0.585566 0.750000 C\n0.254395 0.572635 0.175985 C\n0.585566 0.859075 0.250000 C\n0.427365 0.745605 0.175985 C\n0.140925 0.414434 0.250000 C\n0.272485 0.970951 0.413748 N\n0.135285 0.864715 0.081733 N\n0.300033 0.004374 0.750000 N\n0.727515 0.029049 0.913748 N\n0.995626 0.699967 0.750000 N\n0.029049 0.727515 0.086252 N\n0.699967 0.995626 0.250000 N\n0.451521 0.548479 0.250000 N\n0.135285 0.864715 0.418267 N\n0.864715 0.135285 0.581733 N\n0.272485 0.970951 0.086252 N\n0.970951 0.272485 0.913748 N\n0.548479 0.451521 0.750000 N\n0.970951 0.272485 0.586252 N\n0.864715 0.135285 0.918267 N\n0.029049 0.727515 0.413748 N\n0.727515 0.029049 0.586252 N\n0.004374 0.300033 0.250000 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"C",
"N"
],
"chemical_system": "C-Ce-N",
"density": 2.1842414781087456,
"density_atomic": 0.0622222809606632,
"volume": 514.2852287949768,
"volume_molar": 9.678431370600485,
"formula_full": "Ce2 C12 N18",
"formula_reduced": "Ce(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -241.6115037,
"energy_per_atom": -7.550359490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.1135037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9178262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.214000Z",
"spacegroup": 63
},
{
"id": "mp-760823",
"created_at": "2022-09-04T14:46:21.034077Z",
"structure_string": "Li22 V8 F48\n1.0\n-4.971901 4.971901 8.956385\n4.971901 -4.971901 8.956385\n4.971901 4.971901 -8.956385\nLi V F\n22 8 48\ndirect\n0.250000 0.750000 0.500000 Li\n0.223891 0.223891 0.000000 Li\n0.482192 0.504991 0.492646 Li\n0.676793 0.419595 0.735258 Li\n0.776109 0.776109 0.000000 Li\n0.737656 0.260454 0.992646 Li\n0.691534 0.926793 0.757198 Li\n0.580405 0.315663 0.257198 Li\n0.684337 0.941534 0.264742 Li\n0.010454 0.517808 0.022798 Li\n0.495010 0.987656 0.977202 Li\n0.254990 0.262344 0.522798 Li\n0.739546 0.732192 0.477202 Li\n0.065663 0.308466 0.235258 Li\n0.169595 0.934337 0.242802 Li\n0.058466 0.323207 0.742802 Li\n0.012344 0.989546 0.507354 Li\n0.973891 0.473891 0.500000 Li\n0.073207 0.830405 0.764742 Li\n0.267808 0.745010 0.007354 Li\n0.526109 0.026109 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.875000 0.125000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.625000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.381956 0.948019 0.740644 F\n0.358689 0.618044 0.566063 F\n0.230937 0.253941 0.216223 F\n0.507569 0.490023 0.744687 F\n0.037718 0.014714 0.783777 F\n0.540184 0.311727 0.452605 F\n0.559144 0.093089 0.754787 F\n0.843089 0.588302 0.033945 F\n0.051981 0.792625 0.433937 F\n0.411698 0.445643 0.254787 F\n0.746059 0.962282 0.976996 F\n0.384814 0.114676 0.072849 F\n0.512882 0.757569 0.517546 F\n0.688035 0.615186 0.729861 F\n0.864676 0.291827 0.229861 F\n0.985286 0.769063 0.023004 F\n0.554357 0.809144 0.966055 F\n0.061727 0.109122 0.271543 F\n0.542625 0.608689 0.240644 F\n0.041827 0.311965 0.927151 F\n0.745336 0.762882 0.255313 F\n0.859122 0.087579 0.547395 F\n0.912421 0.459816 0.771543 F\n0.509977 0.254664 0.017546 F\n0.240023 0.995336 0.482454 F\n0.837579 0.790184 0.728457 F\n0.890878 0.162421 0.952605 F\n0.004664 0.487118 0.244687 F\n0.708173 0.938035 0.572849 F\n0.207375 0.641311 0.259356 F\n0.688273 0.140878 0.228457 F\n0.195643 0.440856 0.533945 F\n0.764714 0.480937 0.476996 F\n0.885324 0.958173 0.270139 F\n0.061965 0.634814 0.770139 F\n0.237118 0.492431 0.982454 F\n0.365186 0.135324 0.427151 F\n0.003941 0.287718 0.523004 F\n0.338302 0.804357 0.245213 F\n0.698019 0.457375 0.066063 F\n0.906911 0.661698 0.466055 F\n0.190856 0.156911 0.745213 F\n0.209816 0.938273 0.047395 F\n0.712282 0.235286 0.716223 F\n0.242431 0.759977 0.755313 F\n0.519063 0.996059 0.283777 F\n0.391311 0.631956 0.933937 F\n0.368044 0.301981 0.759356 F\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7603594567576217,
"density_atomic": 0.08807586407982076,
"volume": 885.6001677066797,
"volume_molar": 6.837447265396451,
"formula_full": "Li22 V8 F48",
"formula_reduced": "Li11V4F24",
"formula_anonymous": "A4B11C24",
"energy": -454.71979603,
"energy_per_atom": -5.82974097474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.94379603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8500677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.900000Z",
"spacegroup": 88
},
{
"id": "mp-541025",
"created_at": "2022-09-04T14:46:21.037143Z",
"structure_string": "Ca6 Si2 H60 C2 S2 O50\n1.0\n5.535093 -9.587062 0.000000\n5.535093 9.587062 0.000000\n0.000000 0.000000 10.516472\nCa Si H C S O\n6 2 60 2 2 50\ndirect\n0.207162 0.194032 0.761143 Ca\n0.986870 0.792838 0.761143 Ca\n0.805968 0.013130 0.761143 Ca\n0.792838 0.805968 0.261143 Ca\n0.013130 0.207162 0.261143 Ca\n0.194032 0.986870 0.261143 Ca\n0.000000 0.000000 0.511305 Si\n0.000000 0.000000 0.011305 Si\n0.061916 0.361740 0.763847 H\n0.299824 0.938084 0.763847 H\n0.638260 0.700176 0.763847 H\n0.938084 0.638260 0.263847 H\n0.700176 0.061916 0.263847 H\n0.361740 0.299824 0.263847 H\n0.215222 0.489624 0.787924 H\n0.274402 0.784778 0.787924 H\n0.510376 0.725598 0.787924 H\n0.784778 0.510376 0.287924 H\n0.725598 0.215222 0.287924 H\n0.489624 0.274402 0.287924 H\n0.839748 0.305266 0.837219 H\n0.465518 0.160252 0.837219 H\n0.694734 0.534482 0.837219 H\n0.160252 0.694734 0.337219 H\n0.534482 0.839748 0.337219 H\n0.305266 0.465518 0.337219 H\n0.841389 0.305108 0.686938 H\n0.463719 0.158611 0.686938 H\n0.694892 0.536281 0.686938 H\n0.158611 0.694892 0.186938 H\n0.536281 0.841389 0.186938 H\n0.305108 0.463719 0.186938 H\n0.337236 0.421941 0.553726 H\n0.084706 0.662764 0.553726 H\n0.578059 0.915294 0.553726 H\n0.662764 0.578059 0.053726 H\n0.915294 0.337236 0.053726 H\n0.421941 0.084706 0.053726 H\n0.634096 0.075523 0.567019 H\n0.441427 0.365904 0.567019 H\n0.924477 0.558573 0.567019 H\n0.365904 0.924477 0.067019 H\n0.558573 0.634096 0.067019 H\n0.075523 0.441427 0.067019 H\n0.649613 0.099950 0.952109 H\n0.450337 0.350387 0.952109 H\n0.900050 0.549663 0.952109 H\n0.350387 0.900050 0.452109 H\n0.549663 0.649613 0.452109 H\n0.099950 0.450337 0.452109 H\n0.346528 0.407723 0.966674 H\n0.061195 0.653472 0.966674 H\n0.592277 0.938805 0.966674 H\n0.653472 0.592277 0.466674 H\n0.938805 0.346528 0.466674 H\n0.407723 0.061195 0.466674 H\n0.023173 0.216203 0.567034 H\n0.193030 0.976827 0.567034 H\n0.783797 0.806970 0.567034 H\n0.976827 0.783797 0.067034 H\n0.806970 0.023173 0.067034 H\n0.216203 0.193030 0.067034 H\n0.017562 0.213976 0.952911 H\n0.196414 0.982438 0.952911 H\n0.786024 0.803586 0.952911 H\n0.982438 0.786024 0.452911 H\n0.803586 0.017562 0.452911 H\n0.213976 0.196414 0.452911 H\n0.666667 0.333333 0.962615 C\n0.333333 0.666667 0.462615 C\n0.666667 0.333333 0.496807 S\n0.333333 0.666667 0.996807 S\n0.162169 0.391075 0.762791 O\n0.228906 0.837831 0.762791 O\n0.608925 0.771094 0.762791 O\n0.837831 0.608925 0.262791 O\n0.771094 0.162169 0.262791 O\n0.391075 0.228906 0.262791 O\n0.867916 0.269510 0.761747 O\n0.401594 0.132084 0.761747 O\n0.730490 0.598406 0.761747 O\n0.132084 0.730490 0.261747 O\n0.598406 0.867916 0.261747 O\n0.269510 0.401594 0.261747 O\n0.661683 0.003990 0.579475 O\n0.342306 0.338317 0.579475 O\n0.996010 0.657694 0.579475 O\n0.338317 0.996010 0.079475 O\n0.657694 0.661683 0.079475 O\n0.003990 0.342306 0.079475 O\n0.677459 0.025927 0.943128 O\n0.348469 0.322541 0.943128 O\n0.974073 0.651531 0.943128 O\n0.322541 0.974073 0.443128 O\n0.651531 0.677459 0.443128 O\n0.025927 0.348469 0.443128 O\n0.578541 0.200010 0.960694 O\n0.621469 0.421459 0.960694 O\n0.799990 0.378531 0.960694 O\n0.421459 0.799990 0.460694 O\n0.378531 0.578541 0.460694 O\n0.200010 0.621469 0.460694 O\n0.566849 0.190437 0.545383 O\n0.623588 0.433151 0.545383 O\n0.809563 0.376412 0.545383 O\n0.433151 0.809563 0.045383 O\n0.376412 0.566849 0.045383 O\n0.190437 0.623588 0.045383 O\n0.007892 0.133337 0.615119 O\n0.125445 0.992108 0.615119 O\n0.866663 0.874555 0.615119 O\n0.992108 0.866663 0.115119 O\n0.874555 0.007892 0.115119 O\n0.133337 0.125445 0.115119 O\n0.007911 0.132653 0.906376 O\n0.124743 0.992089 0.906376 O\n0.867347 0.875257 0.906376 O\n0.992089 0.867347 0.406376 O\n0.875257 0.007911 0.406376 O\n0.132653 0.124743 0.406376 O\n0.666667 0.333333 0.355295 O\n0.333333 0.666667 0.855295 O\n",
"nsites": 122,
"nelements": 6,
"elements": [
"Ca",
"Si",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-H-O-S-Si",
"density": 1.8526377982188187,
"density_atomic": 0.10930733523512508,
"volume": 1116.1190576787224,
"volume_molar": 5.509365631360512,
"formula_full": "Ca6 Si2 H60 C2 S2 O50",
"formula_reduced": "Ca3SiH30CSO25",
"formula_anonymous": "ABCD3E25F30",
"energy": -707.21242103,
"energy_per_atom": -5.796823123196721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.86242103,
"band_gap": 4.4149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.562000Z",
"spacegroup": 173
},
{
"id": "mp-1087498",
"created_at": "2022-09-04T14:46:21.039493Z",
"structure_string": "Ce2 As4 Rh4\n1.0\n4.303949 0.000000 0.000000\n0.000000 4.303949 0.000000\n0.000000 0.000000 10.026890\nCe As Rh\n2 4 4\ndirect\n0.000000 0.500000 0.252074 Ce\n0.500000 0.000000 0.747926 Ce\n0.000000 0.000000 0.500000 As\n0.500000 0.500000 0.500000 As\n0.000000 0.500000 0.862348 As\n0.500000 0.000000 0.137652 As\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.620722 Rh\n0.500000 0.000000 0.379278 Rh\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"As",
"Rh"
],
"chemical_system": "As-Ce-Rh",
"density": 8.86459764202816,
"density_atomic": 0.05383931385902782,
"volume": 185.73787968739487,
"volume_molar": 11.185396559414368,
"formula_full": "Ce2 As4 Rh4",
"formula_reduced": "Ce(AsRh)2",
"formula_anonymous": "AB2C2",
"energy": -69.18706459,
"energy_per_atom": -6.918706459000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.18706459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1721513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.584000Z",
"spacegroup": 129
},
{
"id": "mp-30527",
"created_at": "2022-09-04T14:46:21.040712Z",
"structure_string": "Ta6 S18\n1.0\n3.364038 0.000000 0.000000\n0.000000 10.057297 0.000000\n0.000000 4.973844 14.251643\nTa S\n6 18\ndirect\n0.750000 0.635492 0.883177 Ta\n0.250000 0.364508 0.116823 Ta\n0.750000 0.681274 0.204681 Ta\n0.250000 0.318726 0.795319 Ta\n0.750000 0.307236 0.540397 Ta\n0.250000 0.692764 0.459603 Ta\n0.750000 0.559138 0.064819 S\n0.250000 0.440862 0.935181 S\n0.750000 0.187398 0.096685 S\n0.250000 0.812602 0.903315 S\n0.750000 0.212423 0.230516 S\n0.250000 0.787577 0.769484 S\n0.750000 0.186734 0.911159 S\n0.250000 0.813266 0.088841 S\n0.750000 0.198738 0.720734 S\n0.250000 0.801262 0.279266 S\n0.750000 0.518324 0.753538 S\n0.250000 0.481676 0.246462 S\n0.750000 0.890451 0.432467 S\n0.250000 0.109549 0.567533 S\n0.750000 0.551365 0.406949 S\n0.250000 0.448635 0.593051 S\n0.750000 0.748113 0.568448 S\n0.250000 0.251887 0.431552 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 5.726601602089683,
"density_atomic": 0.04977418281305779,
"volume": 482.1776801467412,
"volume_molar": 12.098924421558053,
"formula_full": "Ta6 S18",
"formula_reduced": "TaS3",
"formula_anonymous": "AB3",
"energy": -173.84242789,
"energy_per_atom": -7.243434495416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.78842789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.503000Z",
"spacegroup": 11
},
{
"id": "mp-1225809",
"created_at": "2022-09-04T14:46:21.045034Z",
"structure_string": "Cu24 Sb4 As4\n1.0\n5.429828 -5.457257 0.000000\n5.429828 5.457257 0.000000\n0.000000 0.000000 7.721398\nCu Sb As\n24 4 4\ndirect\n0.503413 0.838118 0.544865 Cu\n0.791833 0.996897 0.420190 Cu\n0.672105 0.710655 0.250000 Cu\n0.503585 0.161851 0.954806 Cu\n0.205295 0.996607 0.088116 Cu\n0.336583 0.292116 0.250000 Cu\n0.503585 0.161851 0.545194 Cu\n0.205295 0.996607 0.411884 Cu\n0.503413 0.838118 0.955135 Cu\n0.791833 0.996897 0.079810 Cu\n0.663360 0.292068 0.250000 Cu\n0.328112 0.710152 0.250000 Cu\n0.838118 0.503413 0.044865 Cu\n0.996897 0.791833 0.920190 Cu\n0.710655 0.672105 0.750000 Cu\n0.161851 0.503585 0.454806 Cu\n0.996607 0.205295 0.588116 Cu\n0.292116 0.336583 0.750000 Cu\n0.161851 0.503585 0.045194 Cu\n0.996607 0.205295 0.911884 Cu\n0.838118 0.503413 0.455135 Cu\n0.996897 0.791833 0.579810 Cu\n0.292068 0.663360 0.750000 Cu\n0.710152 0.328112 0.750000 Cu\n0.500238 0.500238 0.500000 Sb\n0.248851 0.999695 0.750000 Sb\n0.999695 0.248851 0.250000 Sb\n0.500238 0.500238 0.000000 Sb\n0.500879 0.998765 0.250000 As\n0.998765 0.500879 0.750000 As\n0.749952 0.001039 0.750000 As\n0.001039 0.749952 0.250000 As\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"As"
],
"chemical_system": "As-Cu-Sb",
"density": 8.38916341075954,
"density_atomic": 0.06993000584914122,
"volume": 457.6004193254758,
"volume_molar": 8.611669178165748,
"formula_full": "Cu24 Sb4 As4",
"formula_reduced": "Cu6SbAs",
"formula_anonymous": "ABC6",
"energy": -130.70525992,
"energy_per_atom": -4.0845393725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.93725992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.614000Z",
"spacegroup": 40
},
{
"id": "mp-980940",
"created_at": "2022-09-04T14:46:21.047753Z",
"structure_string": "Ti3 N1\n1.0\n-1.744849 1.744849 4.329216\n1.744849 -1.744849 4.329216\n1.744849 1.744849 -4.329216\nTi N\n3 1\ndirect\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"N"
],
"chemical_system": "N-Ti",
"density": 4.964112153023645,
"density_atomic": 0.07587086708140778,
"volume": 52.72115838228246,
"volume_molar": 7.937355920208971,
"formula_full": "Ti3 N1",
"formula_reduced": "Ti3N",
"formula_anonymous": "AB3",
"energy": -30.99417985,
"energy_per_atom": -7.7485449625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.63317985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8113852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.992000Z",
"spacegroup": 139
},
{
"id": "mp-1106051",
"created_at": "2022-09-04T14:46:21.060621Z",
"structure_string": "Y6 Cu6 Sb8\n1.0\n-4.776412 4.776412 4.776412\n4.776412 -4.776412 4.776412\n4.776412 4.776412 -4.776412\nY Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Y\n0.625000 0.750000 0.375000 Y\n0.250000 0.125000 0.875000 Y\n0.750000 0.375000 0.625000 Y\n0.125000 0.875000 0.250000 Y\n0.375000 0.625000 0.750000 Y\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659546 0.500000 0.000000 Sb\n0.500000 0.000000 0.659546 Sb\n0.000000 0.659546 0.500000 Sb\n0.840454 0.840454 0.840454 Sb\n0.500000 0.000000 0.159546 Sb\n0.159546 0.500000 0.000000 Sb\n0.000000 0.159546 0.500000 Sb\n0.340454 0.340454 0.340454 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Y",
"density": 7.195611239797238,
"density_atomic": 0.04588435825991772,
"volume": 435.8783855427918,
"volume_molar": 13.124604959901207,
"formula_full": "Y6 Cu6 Sb8",
"formula_reduced": "Y3Cu3Sb4",
"formula_anonymous": "A3B3C4",
"energy": -112.45299109,
"energy_per_atom": -5.6226495545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.91699109,
"band_gap": 0.2964000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.789000Z",
"spacegroup": 220
}
]
}