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=volume&page=10244",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10242",
"results": [
{
"id": "mp-1199311",
"created_at": "2022-09-04T14:42:29.081705Z",
"structure_string": "Mn4 C20 O20\n1.0\n0.000000 -6.534929 0.000000\n-11.546558 -3.267464 0.000000\n-5.222521 -3.267464 -10.862845\nMn C O\n4 20 20\ndirect\n0.380479 0.026609 0.725645 Mn\n0.132733 0.473391 0.774355 Mn\n0.619521 0.973391 0.274355 Mn\n0.867267 0.526609 0.225645 Mn\n0.568605 0.889428 0.705295 C\n0.163328 0.610572 0.794705 C\n0.431395 0.110572 0.294705 C\n0.836672 0.389428 0.205295 C\n0.162663 0.035118 0.649298 C\n0.847079 0.464882 0.850702 C\n0.837337 0.964882 0.350702 C\n0.152921 0.535118 0.149298 C\n0.543000 0.057611 0.807981 C\n0.408593 0.442389 0.692019 C\n0.457000 0.942389 0.192019 C\n0.591407 0.557611 0.307981 C\n0.227078 0.930009 0.876514 C\n0.033602 0.569991 0.623486 C\n0.772922 0.069991 0.123486 C\n0.966398 0.430009 0.376514 C\n0.486604 0.157035 0.580520 C\n0.224159 0.342965 0.919480 C\n0.513396 0.842965 0.419480 C\n0.775841 0.657035 0.080520 C\n0.687172 0.803278 0.692522 O\n0.182972 0.696722 0.807478 O\n0.312828 0.196722 0.307478 O\n0.817028 0.303278 0.192522 O\n0.024340 0.041283 0.603506 O\n0.669130 0.458717 0.896494 O\n0.975660 0.958717 0.396494 O\n0.330870 0.541283 0.103506 O\n0.641457 0.080201 0.858092 O\n0.579750 0.419799 0.641908 O\n0.358543 0.919799 0.141908 O\n0.420250 0.580201 0.358092 O\n0.130000 0.870541 0.969829 O\n0.970370 0.629459 0.530171 O\n0.870000 0.129459 0.030171 O\n0.029630 0.370541 0.469829 O\n0.552934 0.239222 0.491067 O\n0.283223 0.260778 0.008933 O\n0.447066 0.760778 0.508933 O\n0.716777 0.739222 0.991067 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 1.580087690580993,
"density_atomic": 0.053680392035447354,
"volume": 819.6661449667694,
"volume_molar": 11.21851113908284,
"formula_full": "Mn4 C20 O20",
"formula_reduced": "Mn(CO)5",
"formula_anonymous": "AB5C5",
"energy": -352.85538759,
"energy_per_atom": -8.019440627045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.44338759,
"band_gap": 1.0121,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0530111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.742000Z",
"spacegroup": 15
},
{
"id": "mp-561050",
"created_at": "2022-09-04T14:41:16.590503Z",
"structure_string": "Ba8 Ca8 Si8 O32\n1.0\n5.691329 -9.857671 0.000000\n5.691329 9.857671 0.000000\n0.000000 0.000000 7.305209\nBa Ca Si O\n8 8 8 32\ndirect\n0.666042 0.833021 0.954810 Ba\n0.333958 0.166979 0.454810 Ba\n0.833021 0.166979 0.454810 Ba\n0.166979 0.333958 0.954810 Ba\n0.166979 0.833021 0.954810 Ba\n0.666667 0.333333 0.142880 Ba\n0.833021 0.666042 0.454810 Ba\n0.333333 0.666667 0.642880 Ba\n0.470822 0.941644 0.277710 Ca\n0.529178 0.058356 0.777710 Ca\n0.941644 0.470822 0.777710 Ca\n0.000000 0.000000 0.251604 Ca\n0.000000 0.000000 0.751604 Ca\n0.470822 0.529178 0.277710 Ca\n0.058356 0.529178 0.277710 Ca\n0.529178 0.470822 0.777710 Ca\n0.342603 0.171301 0.005421 Si\n0.171301 0.828699 0.505421 Si\n0.333333 0.666667 0.070211 Si\n0.828699 0.171301 0.005421 Si\n0.657397 0.828699 0.505421 Si\n0.171301 0.342603 0.505421 Si\n0.828699 0.657397 0.005421 Si\n0.666667 0.333333 0.570211 Si\n0.373993 0.186997 0.787897 O\n0.813003 0.626007 0.787897 O\n0.186997 0.813003 0.287897 O\n0.587944 0.175889 0.488215 O\n0.587944 0.412056 0.488215 O\n0.912657 0.825314 0.039430 O\n0.912657 0.087343 0.039430 O\n0.914388 0.590450 0.099352 O\n0.590450 0.914388 0.599352 O\n0.174686 0.087343 0.039430 O\n0.666667 0.333333 0.792752 O\n0.323938 0.409550 0.599352 O\n0.333333 0.666667 0.292752 O\n0.825314 0.912657 0.539430 O\n0.676062 0.085612 0.099352 O\n0.626007 0.813003 0.287897 O\n0.676062 0.590450 0.099352 O\n0.412056 0.587944 0.988215 O\n0.409550 0.085612 0.099352 O\n0.914388 0.323938 0.099352 O\n0.323938 0.914388 0.599352 O\n0.813003 0.186997 0.787897 O\n0.087343 0.174686 0.539430 O\n0.175889 0.587944 0.988215 O\n0.085612 0.409550 0.599352 O\n0.085612 0.676062 0.599352 O\n0.824111 0.412056 0.488215 O\n0.087343 0.912657 0.539430 O\n0.186997 0.373993 0.287897 O\n0.590450 0.676062 0.599352 O\n0.412056 0.824111 0.988215 O\n0.409550 0.323938 0.099352 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Si",
"O"
],
"chemical_system": "Ba-Ca-O-Si",
"density": 4.367450833200832,
"density_atomic": 0.06831835091160882,
"volume": 819.6919166338417,
"volume_molar": 8.814821610362824,
"formula_full": "Ba8 Ca8 Si8 O32",
"formula_reduced": "BaCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -420.67554226,
"energy_per_atom": -7.5120632546428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.69154226,
"band_gap": 4.1829,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.417000Z",
"spacegroup": 186
},
{
"id": "mp-728934",
"created_at": "2022-09-04T14:43:23.544963Z",
"structure_string": "Co4 H36 C16 N4 O24\n1.0\n8.194558 0.000000 0.000000\n0.000000 8.469255 0.000000\n0.000000 0.000000 11.810909\nCo H C N O\n4 36 16 4 24\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.511968 0.148018 0.178749 H\n0.988032 0.648018 0.321251 H\n0.488032 0.851982 0.678749 H\n0.011968 0.351982 0.821251 H\n0.488032 0.851982 0.821251 H\n0.011968 0.351982 0.678749 H\n0.511968 0.148018 0.321251 H\n0.988032 0.648018 0.178749 H\n0.341244 0.090029 0.250000 H\n0.158756 0.590029 0.250000 H\n0.658756 0.909971 0.750000 H\n0.841244 0.409971 0.750000 H\n0.222738 0.724418 0.455994 H\n0.277262 0.224418 0.044006 H\n0.777262 0.275582 0.955994 H\n0.722738 0.775582 0.544006 H\n0.777262 0.275582 0.544006 H\n0.722738 0.775582 0.955994 H\n0.222738 0.724418 0.044006 H\n0.277262 0.224418 0.455994 H\n0.576811 0.487875 0.250000 H\n0.923189 0.987875 0.250000 H\n0.423189 0.512125 0.750000 H\n0.076811 0.012125 0.750000 H\n0.471350 0.861791 0.174215 H\n0.028650 0.361791 0.325785 H\n0.528650 0.138209 0.674215 H\n0.971350 0.638209 0.825785 H\n0.528650 0.138209 0.825785 H\n0.971350 0.638209 0.674215 H\n0.471350 0.861791 0.325785 H\n0.028650 0.361791 0.174215 H\n0.652793 0.913667 0.250000 H\n0.847207 0.413667 0.250000 H\n0.347207 0.086333 0.750000 H\n0.152793 0.586333 0.750000 H\n0.282641 0.784039 0.527955 C\n0.217359 0.284039 0.972045 C\n0.717359 0.215961 0.027955 C\n0.782641 0.715961 0.472045 C\n0.717359 0.215961 0.472045 C\n0.782641 0.715961 0.027955 C\n0.282641 0.784039 0.972045 C\n0.217359 0.284039 0.527955 C\n0.444779 0.513645 0.250000 C\n0.055221 0.013645 0.250000 C\n0.555221 0.486355 0.750000 C\n0.944779 0.986355 0.750000 C\n0.519770 0.919424 0.250000 C\n0.980230 0.419424 0.250000 C\n0.480230 0.080576 0.750000 C\n0.019770 0.580576 0.750000 C\n0.467837 0.087236 0.250000 N\n0.032163 0.587236 0.250000 N\n0.532163 0.912764 0.750000 N\n0.967837 0.412764 0.750000 N\n0.417347 0.725867 0.563179 O\n0.082653 0.225867 0.936821 O\n0.582653 0.274133 0.063179 O\n0.917347 0.774133 0.436821 O\n0.582653 0.274133 0.436821 O\n0.917347 0.774133 0.063179 O\n0.417347 0.725867 0.936821 O\n0.082653 0.225867 0.563179 O\n0.215457 0.904959 0.570549 O\n0.284543 0.404959 0.929451 O\n0.784543 0.095041 0.070549 O\n0.715457 0.595041 0.429451 O\n0.784543 0.095041 0.429451 O\n0.715457 0.595041 0.070549 O\n0.215457 0.904959 0.929451 O\n0.284543 0.404959 0.570549 O\n0.372252 0.528690 0.344662 O\n0.127748 0.028690 0.155338 O\n0.627748 0.471310 0.844662 O\n0.872252 0.971310 0.655338 O\n0.627748 0.471310 0.655338 O\n0.872252 0.971310 0.844662 O\n0.372252 0.528690 0.155338 O\n0.127748 0.028690 0.344662 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.8317263814674474,
"density_atomic": 0.10247672085702418,
"volume": 819.6983597591598,
"volume_molar": 5.876593932393787,
"formula_full": "Co4 H36 C16 N4 O24",
"formula_reduced": "CoH9C4NO6",
"formula_anonymous": "ABC4D6E9",
"energy": -525.4987836,
"energy_per_atom": -6.2559379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.0147836,
"band_gap": 2.7446,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.027000Z",
"spacegroup": 62
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
"energy_per_atom": -5.200379646341465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.219131,
"band_gap": 3.2778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
"id": "mp-554453",
"created_at": "2022-09-04T14:47:09.582594Z",
"structure_string": "Cr12 P12 O42\n1.0\n4.269027 10.248563 0.000000\n-4.269027 10.248563 0.000000\n0.000000 1.061106 9.368124\nCr P O\n12 12 42\ndirect\n0.367819 0.989368 0.810426 Cr\n0.698975 0.321910 0.976854 Cr\n0.021175 0.650919 0.160914 Cr\n0.989368 0.367819 0.310426 Cr\n0.010632 0.632181 0.689574 Cr\n0.301025 0.678090 0.023146 Cr\n0.321910 0.698975 0.476854 Cr\n0.650919 0.021175 0.660914 Cr\n0.632181 0.010632 0.189574 Cr\n0.978825 0.349081 0.839086 Cr\n0.678090 0.301025 0.523146 Cr\n0.349081 0.978825 0.339086 Cr\n0.381043 0.407319 0.323104 P\n0.618957 0.592681 0.676896 P\n0.250719 0.283512 0.530561 P\n0.407319 0.381043 0.823104 P\n0.283512 0.250719 0.030561 P\n0.749281 0.716488 0.469439 P\n0.955267 0.919170 0.852626 P\n0.044733 0.080830 0.147374 P\n0.716488 0.749281 0.969439 P\n0.919170 0.955267 0.352626 P\n0.592681 0.618957 0.176896 P\n0.080830 0.044733 0.647374 P\n0.084014 0.915986 0.750000 O\n0.210680 0.220860 0.421828 O\n0.730485 0.598901 0.557327 O\n0.598901 0.730485 0.057327 O\n0.810747 0.092417 0.911465 O\n0.779140 0.789320 0.078172 O\n0.189253 0.907583 0.088535 O\n0.413195 0.132659 0.605080 O\n0.901008 0.594199 0.366162 O\n0.401099 0.269515 0.942673 O\n0.071136 0.776905 0.965101 O\n0.542430 0.547223 0.093206 O\n0.744444 0.452356 0.785495 O\n0.789320 0.779140 0.578172 O\n0.586805 0.867341 0.394920 O\n0.092417 0.810747 0.411465 O\n0.547644 0.255556 0.714505 O\n0.452777 0.457570 0.406794 O\n0.870594 0.888562 0.258589 O\n0.776905 0.071136 0.465101 O\n0.763512 0.478677 0.240331 O\n0.521323 0.236488 0.259669 O\n0.452356 0.744445 0.285495 O\n0.478677 0.763512 0.740331 O\n0.269515 0.401099 0.442673 O\n0.594199 0.901008 0.866162 O\n0.236488 0.521323 0.759669 O\n0.888562 0.870594 0.758589 O\n0.223095 0.928864 0.534899 O\n0.111438 0.129406 0.241411 O\n0.867341 0.586805 0.894920 O\n0.098991 0.405801 0.633838 O\n0.547223 0.542430 0.593206 O\n0.220860 0.210680 0.921828 O\n0.928864 0.223095 0.034899 O\n0.405801 0.098992 0.133838 O\n0.915986 0.084014 0.250000 O\n0.457570 0.452777 0.906794 O\n0.129406 0.111438 0.741411 O\n0.132659 0.413195 0.105080 O\n0.255555 0.547644 0.214505 O\n0.907583 0.189253 0.588535 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.3780797952813506,
"density_atomic": 0.08051363465146373,
"volume": 819.7369338213093,
"volume_molar": 7.479653335822318,
"formula_full": "Cr12 P12 O42",
"formula_reduced": "Cr2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -555.18437154,
"energy_per_atom": -8.411884417272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.34237154,
"band_gap": 0.657,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0016863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.443000Z",
"spacegroup": 15
},
{
"id": "mp-562072",
"created_at": "2022-09-04T14:42:21.729098Z",
"structure_string": "Cs12 Sb4 O12\n1.0\n9.358971 0.000000 0.000000\n0.000000 9.358971 0.000000\n0.000000 0.000000 9.358971\nCs Sb O\n12 4 12\ndirect\n0.277244 0.722756 0.222756 Cs\n0.486614 0.986614 0.513386 Cs\n0.222756 0.277244 0.722756 Cs\n0.013386 0.013386 0.013386 Cs\n0.772929 0.227071 0.727071 Cs\n0.727071 0.772929 0.227071 Cs\n0.513386 0.486614 0.986614 Cs\n0.986614 0.513386 0.486614 Cs\n0.227071 0.727071 0.772929 Cs\n0.722756 0.222756 0.277244 Cs\n0.777244 0.777244 0.777244 Cs\n0.272929 0.272929 0.272929 Cs\n0.501439 0.501439 0.501439 Sb\n0.998561 0.498561 0.001439 Sb\n0.498561 0.001439 0.998561 Sb\n0.001439 0.998561 0.498561 Sb\n0.461186 0.004291 0.205970 O\n0.705970 0.038814 0.995709 O\n0.004291 0.205970 0.461186 O\n0.961186 0.495709 0.794030 O\n0.038814 0.995709 0.705970 O\n0.495709 0.794030 0.961186 O\n0.794030 0.961186 0.495709 O\n0.205970 0.461186 0.004291 O\n0.995709 0.705970 0.038814 O\n0.538814 0.504291 0.294030 O\n0.294030 0.538814 0.504291 O\n0.504291 0.294030 0.538814 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"O"
],
"chemical_system": "Cs-O-Sb",
"density": 4.606126012340381,
"density_atomic": 0.03415652865241869,
"volume": 819.7554348959659,
"volume_molar": 17.63100934899472,
"formula_full": "Cs12 Sb4 O12",
"formula_reduced": "Cs3SbO3",
"formula_anonymous": "AB3C3",
"energy": -136.2831427,
"energy_per_atom": -4.867255096428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.0391427,
"band_gap": 3.0838,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.855000Z",
"spacegroup": 198
},
{
"id": "mp-757752",
"created_at": "2022-09-04T14:45:35.852052Z",
"structure_string": "Ho18 B8 O38\n1.0\n7.291190 0.000000 0.000000\n1.817209 9.145483 0.000000\n1.826390 2.074986 12.293772\nHo B O\n18 8 38\ndirect\n0.750768 0.005513 0.992762 Ho\n0.249232 0.994487 0.007238 Ho\n0.376089 0.893575 0.597274 Ho\n0.879969 0.887932 0.594466 Ho\n0.463952 0.840886 0.265878 Ho\n0.982796 0.840003 0.265408 Ho\n0.686157 0.518649 0.735887 Ho\n0.183804 0.534468 0.732802 Ho\n0.575832 0.646176 0.044504 Ho\n0.079345 0.644639 0.043940 Ho\n0.920655 0.355361 0.956060 Ho\n0.424168 0.353824 0.955496 Ho\n0.313843 0.481351 0.264113 Ho\n0.816196 0.465532 0.267198 Ho\n0.536048 0.159114 0.734122 Ho\n0.017204 0.159997 0.734592 Ho\n0.623911 0.106425 0.402726 Ho\n0.120031 0.112068 0.405534 Ho\n0.341498 0.816185 0.820500 B\n0.840521 0.813954 0.820310 B\n0.717632 0.657633 0.469240 B\n0.217338 0.648376 0.485344 B\n0.282368 0.342367 0.530760 B\n0.782662 0.351624 0.514656 B\n0.658502 0.183815 0.179500 B\n0.159479 0.186046 0.179690 B\n0.315854 0.965687 0.770690 O\n0.815237 0.965481 0.771487 O\n0.399054 0.971678 0.415517 O\n0.909463 0.967255 0.413722 O\n0.822801 0.777709 0.931227 O\n0.322565 0.777964 0.932263 O\n0.525093 0.881077 0.087262 O\n0.991078 0.880491 0.086757 O\n0.883598 0.710406 0.750284 O\n0.385429 0.711095 0.750848 O\n0.680476 0.707696 0.567664 O\n0.176679 0.732854 0.567464 O\n0.721636 0.741245 0.368029 O\n0.231516 0.698516 0.376881 O\n0.148565 0.495748 0.911644 O\n0.646921 0.499964 0.910904 O\n0.549051 0.605654 0.234490 O\n0.030966 0.605064 0.234333 O\n0.242193 0.496817 0.532237 O\n0.757807 0.503183 0.467763 O\n0.450949 0.394346 0.765510 O\n0.969034 0.394936 0.765667 O\n0.353079 0.500036 0.089096 O\n0.851435 0.504252 0.088356 O\n0.278364 0.258755 0.631971 O\n0.768484 0.301484 0.623119 O\n0.319524 0.292304 0.432336 O\n0.823321 0.267146 0.432536 O\n0.614571 0.288905 0.249152 O\n0.116402 0.289594 0.249716 O\n0.474907 0.118923 0.912738 O\n0.008922 0.119509 0.913243 O\n0.677435 0.222036 0.067737 O\n0.177199 0.222291 0.068773 O\n0.600946 0.028322 0.584483 O\n0.090537 0.032745 0.586278 O\n0.684146 0.034313 0.229310 O\n0.184763 0.034519 0.228513 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 7.4202888347691855,
"density_atomic": 0.07807100268475538,
"volume": 819.7665944989461,
"volume_molar": 7.713671597528899,
"formula_full": "Ho18 B8 O38",
"formula_reduced": "Ho9B4O19",
"formula_anonymous": "A4B9C19",
"energy": -558.6253351,
"energy_per_atom": -8.7285208609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.5193351,
"band_gap": 0.2656999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9939385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.670000Z",
"spacegroup": 2
},
{
"id": "mp-555596",
"created_at": "2022-09-04T14:45:26.000951Z",
"structure_string": "K12 Si4 S12 O2\n1.0\n11.857623 0.000000 0.000000\n0.000000 8.424188 0.000000\n0.000000 3.329629 8.206828\nK Si S O\n12 4 12 2\ndirect\n0.327241 0.989067 0.007688 K\n0.220851 0.692042 0.456500 K\n0.561989 0.282871 0.225597 K\n0.827241 0.510933 0.992312 K\n0.438011 0.717129 0.774403 K\n0.779149 0.307958 0.543500 K\n0.061989 0.217129 0.774403 K\n0.938011 0.782871 0.225597 K\n0.279149 0.192042 0.456500 K\n0.720851 0.807958 0.543500 K\n0.672759 0.010933 0.992312 K\n0.172759 0.489067 0.007688 K\n0.489867 0.350228 0.684522 Si\n0.989867 0.149772 0.315478 Si\n0.510133 0.649772 0.315478 Si\n0.010133 0.850228 0.684522 Si\n0.977244 0.609794 0.665082 S\n0.884423 0.911672 0.826703 S\n0.821398 0.130298 0.239307 S\n0.615577 0.411672 0.826703 S\n0.321398 0.369702 0.760693 S\n0.115577 0.088328 0.173297 S\n0.477244 0.890206 0.334918 S\n0.384423 0.588328 0.173297 S\n0.022756 0.390206 0.334918 S\n0.678602 0.630298 0.239307 S\n0.522756 0.109794 0.665082 S\n0.178602 0.869702 0.760693 S\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"S",
"O"
],
"chemical_system": "K-O-S-Si",
"density": 2.02213116454983,
"density_atomic": 0.036594872181690316,
"volume": 819.7869868503063,
"volume_molar": 16.45624209342938,
"formula_full": "K12 Si4 S12 O2",
"formula_reduced": "K6Si2S6O",
"formula_anonymous": "AB2C6D6",
"energy": -142.29864657,
"energy_per_atom": -4.743288218999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.88864657,
"band_gap": 3.6156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.196000Z",
"spacegroup": 14
},
{
"id": "mp-1198278",
"created_at": "2022-09-04T14:48:29.610121Z",
"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.518741 8.563436 0.000000\n-4.518741 8.563436 0.000000\n0.000000 4.120065 10.592800\nNb N Cl O\n6 4 14 10\ndirect\n0.217949 0.791971 0.521361 Nb\n0.208029 0.782051 0.978639 Nb\n0.782051 0.208029 0.478639 Nb\n0.791971 0.217949 0.021361 Nb\n0.467906 0.532094 0.250000 Nb\n0.532094 0.467906 0.750000 Nb\n0.753577 0.842540 0.854833 N\n0.157460 0.246423 0.645167 N\n0.246423 0.157460 0.145167 N\n0.842540 0.753577 0.354833 N\n0.061209 0.643666 0.635478 Cl\n0.356334 0.938791 0.864522 Cl\n0.938791 0.356334 0.364522 Cl\n0.643666 0.061209 0.135478 Cl\n0.359996 0.944022 0.464236 Cl\n0.055978 0.640004 0.035764 Cl\n0.640004 0.055978 0.535764 Cl\n0.944022 0.359996 0.964236 Cl\n0.281429 0.423332 0.331492 Cl\n0.576668 0.718571 0.168508 Cl\n0.718571 0.576668 0.668508 Cl\n0.423332 0.281429 0.831492 Cl\n0.090530 0.909470 0.750000 Cl\n0.909470 0.090530 0.250000 Cl\n0.290588 0.711340 0.377696 O\n0.288660 0.709412 0.122304 O\n0.709412 0.288660 0.622304 O\n0.711340 0.290588 0.877696 O\n0.396563 0.606201 0.625166 O\n0.393799 0.603437 0.874834 O\n0.603437 0.393799 0.374834 O\n0.606201 0.396563 0.125166 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-Nb-O",
"density": 2.5720447201344774,
"density_atomic": 0.04147368672379697,
"volume": 819.7969046357125,
"volume_molar": 14.520389277436932,
"formula_full": "Nb6 N4 Cl14 O10",
"formula_reduced": "Nb3N2Cl7O5",
"formula_anonymous": "A2B3C5D7",
"energy": -211.0360302,
"energy_per_atom": -6.206942064705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.5700302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9729337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.513000Z",
"spacegroup": 15
},
{
"id": "mp-1226446",
"created_at": "2022-09-04T14:45:56.987404Z",
"structure_string": "Cs3 Mn1 Zn3 P12 O36\n1.0\n5.022314 8.200051 0.000000\n-5.022314 8.200051 0.000000\n0.000000 7.551001 9.953246\nCs Mn Zn P O\n3 1 3 12 36\ndirect\n0.997963 0.997963 0.499985 Cs\n0.786326 0.212356 0.001072 Cs\n0.212356 0.786326 0.001072 Cs\n0.208938 0.208938 0.585838 Mn\n0.751571 0.751571 0.927815 Zn\n0.245751 0.245751 0.073597 Zn\n0.791565 0.791565 0.411853 Zn\n0.607533 0.195672 0.370470 P\n0.195672 0.607533 0.370470 P\n0.395674 0.804431 0.629102 P\n0.804431 0.395674 0.629102 P\n0.836620 0.419429 0.195996 P\n0.419429 0.836620 0.195996 P\n0.162832 0.581694 0.804274 P\n0.581694 0.162832 0.804274 P\n0.763624 0.763624 0.173654 P\n0.239457 0.239457 0.820834 P\n0.330393 0.330393 0.273734 P\n0.671712 0.671712 0.728641 P\n0.227650 0.227650 0.414852 O\n0.774468 0.774468 0.594066 O\n0.677879 0.347576 0.325996 O\n0.347576 0.677879 0.325996 O\n0.319608 0.654880 0.675545 O\n0.654880 0.319608 0.675545 O\n0.826915 0.826915 0.223743 O\n0.179173 0.179173 0.763632 O\n0.802036 0.493974 0.070231 O\n0.493974 0.802036 0.070231 O\n0.198005 0.502276 0.930570 O\n0.502276 0.198005 0.930570 O\n0.823918 0.823918 0.023277 O\n0.172891 0.172891 0.971448 O\n0.329545 0.329545 0.155505 O\n0.662591 0.662591 0.855182 O\n0.469230 0.177575 0.506590 O\n0.177575 0.469230 0.506590 O\n0.526794 0.825677 0.492020 O\n0.825677 0.526794 0.492020 O\n0.753597 0.051770 0.344130 O\n0.051770 0.753597 0.344130 O\n0.247169 0.950305 0.656590 O\n0.950305 0.247169 0.656590 O\n0.522599 0.270133 0.259647 O\n0.270133 0.522599 0.259647 O\n0.477726 0.730031 0.740474 O\n0.730031 0.477726 0.740474 O\n0.815450 0.562134 0.239006 O\n0.562134 0.815450 0.239006 O\n0.184954 0.439030 0.758977 O\n0.439030 0.184954 0.758977 O\n0.997402 0.289378 0.206973 O\n0.289378 0.997402 0.206973 O\n0.002083 0.710035 0.793511 O\n0.710035 0.002083 0.793511 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"Zn",
"P",
"O"
],
"chemical_system": "Cs-Mn-O-P-Zn",
"density": 3.235839959507928,
"density_atomic": 0.0670884163941982,
"volume": 819.8136572017281,
"volume_molar": 8.976424073889445,
"formula_full": "Cs3 Mn1 Zn3 P12 O36",
"formula_reduced": "Cs3MnZn3(PO3)12",
"formula_anonymous": "AB3C3D12E36",
"energy": -399.43656448,
"energy_per_atom": -7.262482990545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.03656448,
"band_gap": 1.2174,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0061542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.429000Z",
"spacegroup": 8
},
{
"id": "mp-1173163",
"created_at": "2022-09-04T14:41:16.877247Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.861146 0.000000 0.000000\n0.000000 10.004682 0.000000\n0.000000 0.000000 13.980798\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.250000 0.104976 0.091683 Sr\n0.250000 0.395024 0.591683 Sr\n0.750000 0.604976 0.408317 Sr\n0.750000 0.895024 0.908317 Sr\n0.250000 0.079746 0.544604 Li\n0.250000 0.420254 0.044604 Li\n0.750000 0.920254 0.455396 Li\n0.750000 0.579746 0.955396 Li\n0.999615 0.668972 0.171056 Ti\n0.999615 0.831028 0.671056 Ti\n0.250000 0.060174 0.834860 Ti\n0.250000 0.610368 0.837207 Ti\n0.250000 0.889632 0.337207 Ti\n0.250000 0.439826 0.334860 Ti\n0.500385 0.668972 0.171056 Ti\n0.500385 0.831028 0.671056 Ti\n0.499615 0.168972 0.328944 Ti\n0.499615 0.331028 0.828944 Ti\n0.750000 0.110368 0.662793 Ti\n0.750000 0.389632 0.162793 Ti\n0.750000 0.560174 0.665140 Ti\n0.750000 0.939826 0.165140 Ti\n0.000385 0.168972 0.328944 Ti\n0.000385 0.331028 0.828944 Ti\n0.250000 0.768045 0.002419 Cr\n0.250000 0.731955 0.502419 Cr\n0.750000 0.231955 0.997581 Cr\n0.750000 0.268045 0.497581 Cr\n0.998457 0.493435 0.744240 O\n0.998457 0.006565 0.244240 O\n0.009629 0.325642 0.411069 O\n0.009629 0.174358 0.911069 O\n0.024764 0.817270 0.412411 O\n0.024764 0.682730 0.912411 O\n0.250000 0.746792 0.244518 O\n0.250000 0.245876 0.760585 O\n0.250000 0.254124 0.260585 O\n0.250000 0.605531 0.088387 O\n0.250000 0.753208 0.744518 O\n0.250000 0.894469 0.588387 O\n0.250000 0.940745 0.932604 O\n0.250000 0.427169 0.897366 O\n0.250000 0.559255 0.432604 O\n0.250000 0.072831 0.397366 O\n0.475236 0.817270 0.412411 O\n0.475236 0.682730 0.912411 O\n0.490371 0.325642 0.411069 O\n0.490371 0.174358 0.911069 O\n0.501543 0.006565 0.244240 O\n0.501543 0.493435 0.744240 O\n0.498457 0.506565 0.255760 O\n0.498457 0.993435 0.755760 O\n0.509629 0.825642 0.088931 O\n0.509629 0.674358 0.588931 O\n0.524764 0.317270 0.087589 O\n0.524764 0.182730 0.587589 O\n0.750000 0.572831 0.102634 O\n0.750000 0.754124 0.239415 O\n0.750000 0.059255 0.067396 O\n0.750000 0.105531 0.411613 O\n0.750000 0.246792 0.255482 O\n0.750000 0.253208 0.755482 O\n0.750000 0.394469 0.911613 O\n0.750000 0.440745 0.567396 O\n0.750000 0.745876 0.739415 O\n0.750000 0.927169 0.602634 O\n0.975236 0.182730 0.587589 O\n0.975236 0.317270 0.087589 O\n0.990371 0.674358 0.588931 O\n0.990371 0.825642 0.088931 O\n0.001543 0.993435 0.755760 O\n0.001543 0.506565 0.255760 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.164568875430562,
"density_atomic": 0.08782430197785589,
"volume": 819.8186422040013,
"volume_molar": 6.8570323069785735,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
"formula_anonymous": "ABCD4E11",
"energy": -631.93496108,
"energy_per_atom": -8.776874459444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.7109610799998,
"band_gap": 2.0336000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6913088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.749000Z",
"spacegroup": 62
},
{
"id": "mp-504630",
"created_at": "2022-09-04T14:43:13.653749Z",
"structure_string": "In8 Te8 Cl8\n1.0\n14.384641 0.000000 0.000000\n0.000000 7.343285 0.000000\n0.000000 0.380198 7.762367\nIn Te Cl\n8 8 8\ndirect\n0.976881 0.870146 0.797637 In\n0.476881 0.629854 0.202363 In\n0.023119 0.129854 0.202363 In\n0.523119 0.370146 0.797637 In\n0.688798 0.875250 0.818901 In\n0.188798 0.624750 0.181099 In\n0.311202 0.124750 0.181099 In\n0.811202 0.375250 0.818901 In\n0.001602 0.745473 0.153505 Te\n0.501602 0.754527 0.846495 Te\n0.998398 0.254527 0.846495 Te\n0.498398 0.245473 0.153505 Te\n0.827706 0.721374 0.613585 Te\n0.327706 0.778626 0.386415 Te\n0.172294 0.278626 0.386415 Te\n0.672294 0.221374 0.613585 Te\n0.764253 0.010802 0.061961 Cl\n0.264253 0.489198 0.938039 Cl\n0.235747 0.989198 0.938039 Cl\n0.735747 0.510802 0.061961 Cl\n0.600664 0.724707 0.390409 Cl\n0.100664 0.775293 0.609591 Cl\n0.399336 0.275293 0.609591 Cl\n0.899336 0.224707 0.390409 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"In",
"Te",
"Cl"
],
"chemical_system": "Cl-In-Te",
"density": 4.501929864760925,
"density_atomic": 0.02927033265069812,
"volume": 819.9428508861713,
"volume_molar": 20.574213596634227,
"formula_full": "In8 Te8 Cl8",
"formula_reduced": "InTeCl",
"formula_anonymous": "ABC",
"energy": -86.19203829,
"energy_per_atom": -3.59133492875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90403829,
"band_gap": 1.6633,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.516000Z",
"spacegroup": 14
}
]
}