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=nsites&page=11525",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11523",
"results": [
{
"id": "mp-1201050",
"created_at": "2022-09-04T14:39:28.029535Z",
"structure_string": "Sm4 Nb4 S14 O60\n1.0\n12.955060 0.000000 0.000000\n0.000000 12.955060 0.000000\n0.000000 0.000000 7.225450\nSm Nb S O\n4 4 14 60\ndirect\n0.800999 0.699001 0.592489 Sm\n0.699001 0.199001 0.407511 Sm\n0.199001 0.300999 0.592489 Sm\n0.300999 0.800999 0.407511 Sm\n0.637854 0.862146 0.982901 Nb\n0.862146 0.362146 0.017099 Nb\n0.362146 0.137854 0.982901 Nb\n0.137854 0.637854 0.017099 Nb\n0.500000 0.000000 0.345348 S\n0.000000 0.500000 0.654652 S\n0.376839 0.876839 0.896443 S\n0.123161 0.376839 0.103557 S\n0.623161 0.123161 0.896443 S\n0.876839 0.623161 0.103557 S\n0.564560 0.676018 0.294479 S\n0.935440 0.176018 0.705521 S\n0.435440 0.323982 0.294479 S\n0.064560 0.823982 0.705521 S\n0.676018 0.435440 0.705521 S\n0.823982 0.935440 0.294479 S\n0.323982 0.564560 0.705521 S\n0.176018 0.064560 0.294479 S\n0.699440 0.800560 0.792748 O\n0.800560 0.300560 0.207252 O\n0.300560 0.199440 0.792748 O\n0.199440 0.699440 0.207252 O\n0.566876 0.066876 0.458608 O\n0.933124 0.566876 0.541392 O\n0.433124 0.933124 0.458608 O\n0.066876 0.433124 0.541392 O\n0.565953 0.934047 0.224748 O\n0.934047 0.434047 0.775252 O\n0.434047 0.065953 0.224748 O\n0.065953 0.565953 0.775252 O\n0.343398 0.843398 0.078831 O\n0.156602 0.343398 0.921169 O\n0.656602 0.156602 0.078831 O\n0.843398 0.656602 0.921169 O\n0.325069 0.825069 0.743437 O\n0.174931 0.325069 0.256563 O\n0.674931 0.174931 0.743437 O\n0.825069 0.674931 0.256563 O\n0.491215 0.858743 0.874183 O\n0.008785 0.358743 0.125817 O\n0.508785 0.141257 0.874183 O\n0.991215 0.641257 0.125817 O\n0.858743 0.508785 0.125817 O\n0.641257 0.008785 0.874183 O\n0.141257 0.491215 0.125817 O\n0.358743 0.991215 0.874183 O\n0.630293 0.709030 0.450002 O\n0.869707 0.209030 0.549998 O\n0.369707 0.290970 0.450002 O\n0.130293 0.790970 0.549998 O\n0.709030 0.369707 0.549998 O\n0.790970 0.869707 0.450002 O\n0.290970 0.630293 0.549998 O\n0.209030 0.130293 0.450002 O\n0.456956 0.707951 0.321054 O\n0.043044 0.207951 0.678946 O\n0.543044 0.292049 0.321054 O\n0.956956 0.792049 0.678946 O\n0.707951 0.543044 0.678946 O\n0.792049 0.043044 0.321054 O\n0.292049 0.456956 0.678946 O\n0.207951 0.956956 0.321054 O\n0.575273 0.565020 0.262087 O\n0.924727 0.065020 0.737913 O\n0.424727 0.434980 0.262087 O\n0.075273 0.934980 0.737913 O\n0.565020 0.424727 0.737913 O\n0.934980 0.924727 0.262087 O\n0.434980 0.575273 0.737913 O\n0.065020 0.075273 0.262087 O\n0.605665 0.731258 0.120140 O\n0.894335 0.231258 0.879860 O\n0.394335 0.268742 0.120140 O\n0.105665 0.768742 0.879860 O\n0.731258 0.394335 0.879860 O\n0.768742 0.894335 0.120140 O\n0.268742 0.605665 0.879860 O\n0.231258 0.105665 0.120140 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Sm",
"Nb",
"S",
"O"
],
"chemical_system": "Nb-O-S-Sm",
"density": 3.261640341590708,
"density_atomic": 0.0676192103606397,
"volume": 1212.6731377468316,
"volume_molar": 8.905961379734498,
"formula_full": "Sm4 Nb4 S14 O60",
"formula_reduced": "Sm2Nb2S7O30",
"formula_anonymous": "A2B2C7D30",
"energy": -599.6773228100001,
"energy_per_atom": -7.3131380830487815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.45732281,
"band_gap": 0.1172999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0135234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.335000Z",
"spacegroup": 113
},
{
"id": "mp-1246261",
"created_at": "2022-09-04T14:40:24.255038Z",
"structure_string": "Na30 Os14 N38\n1.0\n6.238803 -0.037729 -0.029025\n-2.138353 11.495213 0.133386\n-1.395492 -0.241220 17.757389\nNa Os N\n30 14 38\ndirect\n0.529347 0.626349 0.442670 Na\n0.470653 0.373651 0.557330 Na\n0.594623 0.129103 0.641017 Na\n0.405377 0.870897 0.358983 Na\n0.727687 0.032190 0.202992 Na\n0.272313 0.967810 0.797008 Na\n0.902487 0.030287 0.394401 Na\n0.097513 0.969713 0.605599 Na\n0.825193 0.788677 0.286374 Na\n0.174807 0.211323 0.713626 Na\n0.826942 0.159277 0.830507 Na\n0.173058 0.840723 0.169493 Na\n0.872278 0.908185 0.887215 Na\n0.127722 0.091815 0.112785 Na\n0.713888 0.089081 0.006350 Na\n0.286112 0.910919 0.993650 Na\n0.598027 0.896297 0.535299 Na\n0.401973 0.103703 0.464701 Na\n0.673945 0.495957 0.287410 Na\n0.326055 0.504043 0.712590 Na\n0.989342 0.349889 0.020945 Na\n0.010658 0.650111 0.979055 Na\n0.883889 0.659991 0.793626 Na\n0.116111 0.340009 0.206374 Na\n0.783519 0.264105 0.370205 Na\n0.216481 0.735895 0.629795 Na\n0.558301 0.358492 0.844115 Na\n0.441699 0.641508 0.155885 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.605794 0.264018 0.130839 Os\n0.394206 0.735982 0.869161 Os\n0.814470 0.391439 0.696491 Os\n0.185530 0.608561 0.303509 Os\n0.710342 0.644468 0.611082 Os\n0.289658 0.355532 0.388918 Os\n0.999509 0.782528 0.454253 Os\n0.000491 0.217472 0.545747 Os\n0.916239 0.552455 0.133804 Os\n0.083761 0.447545 0.866196 Os\n0.689674 0.886266 0.716436 Os\n0.310326 0.113734 0.283564 Os\n0.708016 0.808029 0.054827 Os\n0.291984 0.191971 0.945173 Os\n0.850917 0.209333 0.118397 N\n0.149083 0.790667 0.881603 N\n0.892937 0.304472 0.616215 N\n0.107063 0.695528 0.383785 N\n0.562107 0.072511 0.324720 N\n0.437893 0.927489 0.675280 N\n0.607930 0.784162 0.793383 N\n0.392070 0.215838 0.206617 N\n0.710632 0.420905 0.162013 N\n0.289368 0.579095 0.837987 N\n0.572910 0.405184 0.414131 N\n0.427090 0.594816 0.585869 N\n0.783752 0.097838 0.517900 N\n0.216248 0.902162 0.482100 N\n0.901191 0.675951 0.528211 N\n0.098809 0.324049 0.471789 N\n0.972131 0.902611 0.060728 N\n0.027869 0.097389 0.939272 N\n0.750874 0.830575 0.418880 N\n0.249126 0.169425 0.581120 N\n0.808693 0.809396 0.640461 N\n0.191307 0.190604 0.359539 N\n0.855579 0.472239 0.913025 N\n0.144421 0.527761 0.086975 N\n0.594593 0.797280 0.953879 N\n0.405407 0.202720 0.046121 N\n0.749568 0.660222 0.084346 N\n0.250432 0.339778 0.915654 N\n0.898632 0.009742 0.747912 N\n0.101368 0.990258 0.252088 N\n0.988728 0.655556 0.224078 N\n0.011272 0.344444 0.775922 N\n0.868317 0.548380 0.671499 N\n0.131683 0.451620 0.328501 N\n0.534311 0.341691 0.713311 N\n0.465689 0.658309 0.286689 N\n0.524552 0.862299 0.112745 N\n0.475448 0.137701 0.887255 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Na",
"Os",
"N"
],
"chemical_system": "N-Na-Os",
"density": 5.072749901583487,
"density_atomic": 0.06447605230777242,
"volume": 1271.7900222640508,
"volume_molar": 9.340120160045913,
"formula_full": "Na30 Os14 N38",
"formula_reduced": "Na15Os7N19",
"formula_anonymous": "A7B15C19",
"energy": -523.49266271,
"energy_per_atom": -6.384056862317073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.77466271,
"band_gap": 0.0514000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.232000Z",
"spacegroup": 2
},
{
"id": "mp-758920",
"created_at": "2022-09-04T14:41:17.434260Z",
"structure_string": "Ba6 V4 P12 H12 O48\n1.0\n12.718607 -4.766655 0.000000\n12.718607 4.766655 0.000000\n10.932169 0.000000 8.060499\nBa V P H O\n6 4 12 12 48\ndirect\n0.750000 0.160810 0.339190 Ba\n0.660810 0.250000 0.839190 Ba\n0.839190 0.660810 0.250000 Ba\n0.160810 0.339190 0.750000 Ba\n0.339190 0.750000 0.160810 Ba\n0.250000 0.839190 0.660810 Ba\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.602053 0.046769 0.255385 P\n0.046769 0.255385 0.602053 P\n0.897947 0.244615 0.453231 P\n0.255385 0.602053 0.046769 P\n0.546769 0.102053 0.755385 P\n0.755385 0.546769 0.102053 P\n0.244615 0.453231 0.897947 P\n0.453231 0.897947 0.244615 P\n0.102053 0.755385 0.546769 P\n0.744615 0.397947 0.953231 P\n0.953231 0.744615 0.397947 P\n0.397947 0.953231 0.744615 P\n0.986146 0.065416 0.390752 H\n0.609248 0.013854 0.934584 H\n0.513854 0.109248 0.434584 H\n0.934584 0.609248 0.013854 H\n0.890752 0.565416 0.486146 H\n0.565416 0.486146 0.890752 H\n0.434584 0.513854 0.109248 H\n0.065416 0.390752 0.986146 H\n0.109248 0.434584 0.513854 H\n0.486146 0.890752 0.565416 H\n0.390752 0.986146 0.065416 H\n0.013854 0.934584 0.609248 H\n0.780505 0.000504 0.116571 O\n0.482102 0.189197 0.173155 O\n0.310803 0.017898 0.326845 O\n0.326845 0.310803 0.017898 O\n0.189197 0.173155 0.482102 O\n0.000504 0.116571 0.780505 O\n0.938039 0.098333 0.604372 O\n0.902798 0.181929 0.386956 O\n0.017898 0.326845 0.310803 O\n0.173155 0.482102 0.189197 O\n0.613044 0.097202 0.818071 O\n0.901667 0.395628 0.061961 O\n0.895628 0.401667 0.561961 O\n0.597202 0.113044 0.318071 O\n0.719495 0.383429 0.499496 O\n0.116571 0.780505 0.000504 O\n0.438039 0.104372 0.598333 O\n0.395628 0.061961 0.901667 O\n0.681929 0.402798 0.886956 O\n0.500504 0.280505 0.616571 O\n0.886956 0.681929 0.402798 O\n0.818071 0.613044 0.097202 O\n0.598333 0.438039 0.104372 O\n0.616571 0.500504 0.280505 O\n0.383429 0.499496 0.719495 O\n0.401667 0.561961 0.895628 O\n0.181929 0.386956 0.902798 O\n0.113044 0.318071 0.597202 O\n0.499496 0.719495 0.383429 O\n0.318071 0.597202 0.113044 O\n0.561961 0.895628 0.401667 O\n0.604372 0.938039 0.098333 O\n0.883429 0.219495 0.999496 O\n0.280505 0.616571 0.500504 O\n0.402798 0.886956 0.681929 O\n0.104372 0.598333 0.438039 O\n0.098333 0.604372 0.938039 O\n0.386956 0.902798 0.181929 O\n0.982102 0.673155 0.689197 O\n0.826845 0.517898 0.810803 O\n0.097202 0.818071 0.613044 O\n0.061961 0.901667 0.395628 O\n0.999496 0.883429 0.219495 O\n0.810803 0.826845 0.517898 O\n0.673155 0.689197 0.982102 O\n0.517898 0.810803 0.826845 O\n0.689197 0.982102 0.673155 O\n0.219495 0.999496 0.883429 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ba",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 3.703025636428297,
"density_atomic": 0.08390129429857114,
"volume": 977.3389157525365,
"volume_molar": 7.177649415716533,
"formula_full": "Ba6 V4 P12 H12 O48",
"formula_reduced": "Ba3V2P6(HO4)6",
"formula_anonymous": "A2B3C6D6E24",
"energy": -603.32491076,
"energy_per_atom": -7.3576208629268285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.54891076,
"band_gap": 1.8233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1893171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.716000Z",
"spacegroup": 167
},
{
"id": "mp-1182727",
"created_at": "2022-09-04T14:41:16.298805Z",
"structure_string": "Co2 Mo12 O68\n1.0\n11.164776 0.000000 0.000000\n0.000000 11.813674 0.000000\n0.000000 1.864377 11.974587\nCo Mo O\n2 12 68\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250047 0.333365 0.440373 Mo\n0.750047 0.666635 0.059627 Mo\n0.749953 0.666635 0.559627 Mo\n0.249953 0.333365 0.940373 Mo\n0.519600 0.197329 0.542482 Mo\n0.019600 0.802671 0.957518 Mo\n0.480400 0.802671 0.457518 Mo\n0.980400 0.197329 0.042482 Mo\n0.768696 0.353700 0.614108 Mo\n0.268696 0.646300 0.885892 Mo\n0.231304 0.646300 0.385892 Mo\n0.731304 0.353700 0.114108 Mo\n0.385931 0.402146 0.542635 O\n0.885931 0.597854 0.957365 O\n0.614069 0.597854 0.457365 O\n0.114069 0.402146 0.042635 O\n0.606444 0.377855 0.506950 O\n0.106444 0.622145 0.993050 O\n0.393556 0.622145 0.493050 O\n0.893556 0.377855 0.006950 O\n0.581601 0.503403 0.718727 O\n0.081601 0.496597 0.781273 O\n0.418399 0.496597 0.281273 O\n0.918399 0.503403 0.218727 O\n0.400783 0.250150 0.429272 O\n0.900783 0.749850 0.070728 O\n0.599217 0.749850 0.570728 O\n0.099217 0.250150 0.929272 O\n0.624985 0.254582 0.655941 O\n0.124985 0.745418 0.844059 O\n0.375015 0.745418 0.344059 O\n0.875015 0.254582 0.155941 O\n0.801772 0.510603 0.547794 O\n0.301772 0.489397 0.952206 O\n0.198228 0.489397 0.452206 O\n0.698228 0.510603 0.047794 O\n0.160314 0.242162 0.529121 O\n0.660314 0.757838 0.970879 O\n0.839686 0.757838 0.470879 O\n0.339686 0.242162 0.029121 O\n0.199276 0.327327 0.306389 O\n0.699276 0.672673 0.193611 O\n0.800724 0.672673 0.693611 O\n0.300724 0.327327 0.806389 O\n0.436167 0.109765 0.640516 O\n0.936167 0.890235 0.859484 O\n0.563833 0.890235 0.359484 O\n0.063833 0.109765 0.140516 O\n0.611320 0.109147 0.480054 O\n0.111320 0.890853 0.019946 O\n0.388680 0.890853 0.519946 O\n0.888680 0.109147 0.980054 O\n0.868779 0.269484 0.556059 O\n0.368779 0.730516 0.943941 O\n0.131221 0.730516 0.443941 O\n0.631221 0.269484 0.056059 O\n0.814093 0.355679 0.750323 O\n0.314093 0.644321 0.749677 O\n0.185907 0.644321 0.249677 O\n0.685907 0.355679 0.250323 O\n0.486652 0.108153 0.895448 O\n0.986652 0.891847 0.604552 O\n0.513348 0.891847 0.104552 O\n0.013348 0.108153 0.395448 O\n0.459901 0.508718 0.186491 O\n0.959901 0.491282 0.313509 O\n0.540099 0.491282 0.813509 O\n0.040099 0.508718 0.686491 O\n0.079388 0.099042 0.741104 O\n0.579388 0.900958 0.758896 O\n0.920612 0.900958 0.258896 O\n0.420612 0.099042 0.241104 O\n0.159615 0.033337 0.727272 O\n0.659615 0.966663 0.772728 O\n0.840385 0.966663 0.272728 O\n0.340385 0.033337 0.227272 O\n0.406275 0.039810 0.891045 O\n0.906275 0.960190 0.608955 O\n0.593725 0.960190 0.108955 O\n0.093725 0.039810 0.391045 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O",
"density": 2.478178558876713,
"density_atomic": 0.05191804281624933,
"volume": 1579.4123882947222,
"volume_molar": 11.599321610242187,
"formula_full": "Co2 Mo12 O68",
"formula_reduced": "Co(Mo3O17)2",
"formula_anonymous": "AB6C34",
"energy": -542.63712583,
"energy_per_atom": -6.617525924756097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.98912583,
"band_gap": 0.0141999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.3415736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.705000Z",
"spacegroup": 14
},
{
"id": "mp-530738",
"created_at": "2022-09-04T14:40:13.398745Z",
"structure_string": "Li20 Mg14 Cl48\n1.0\n3.731619 6.430399 0.000000\n-3.731619 6.430399 0.000000\n0.000000 0.065617 36.329857\nLi Mg Cl\n20 14 48\ndirect\n0.340778 0.340778 0.082474 Li\n0.174362 0.174362 0.356338 Li\n0.999771 0.999771 0.250680 Li\n0.840743 0.840743 0.522702 Li\n0.833060 0.833060 0.333254 Li\n0.826124 0.826124 0.146037 Li\n0.666703 0.666703 0.416601 Li\n0.500094 0.500094 0.499956 Li\n0.507615 0.507615 0.689346 Li\n0.492618 0.492618 0.310200 Li\n0.333346 0.333346 0.583390 Li\n0.174772 0.174772 0.854496 Li\n0.166604 0.166604 0.666748 Li\n0.159074 0.159074 0.477270 Li\n0.999912 0.999912 0.749809 Li\n0.833151 0.833151 0.832082 Li\n0.826106 0.826106 0.643995 Li\n0.673444 0.673444 0.915993 Li\n0.492417 0.492417 0.810586 Li\n0.158516 0.158516 0.980491 Li\n0.339913 0.821691 0.082680 Mg\n0.002752 0.497406 0.249895 Mg\n0.168786 0.168786 0.169138 Mg\n0.821691 0.339913 0.082680 Mg\n0.666448 0.166536 0.416654 Mg\n0.497406 0.002752 0.249895 Mg\n0.333317 0.833325 0.583444 Mg\n0.166536 0.666448 0.416654 Mg\n0.000359 0.500375 0.749807 Mg\n0.833325 0.333317 0.583444 Mg\n0.670883 0.157502 0.916054 Mg\n0.500375 0.000359 0.749807 Mg\n0.157502 0.670883 0.916054 Mg\n0.500762 0.500762 0.002730 Mg\n0.661005 0.661005 0.042525 Cl\n0.505212 0.505212 0.120940 Cl\n0.191292 0.661688 0.042401 Cl\n0.661688 0.191292 0.042401 Cl\n0.008367 0.473571 0.123914 Cl\n0.325682 0.325682 0.209799 Cl\n0.473571 0.008367 0.123914 Cl\n0.862373 0.325365 0.209494 Cl\n0.169676 0.169676 0.289144 Cl\n0.163114 0.163114 0.046336 Cl\n0.008982 0.008982 0.123815 Cl\n0.325365 0.862373 0.209494 Cl\n0.671117 0.144406 0.289163 Cl\n0.993032 0.993032 0.377162 Cl\n0.144406 0.671117 0.289163 Cl\n0.836678 0.836678 0.455381 Cl\n0.522397 0.994872 0.377202 Cl\n0.829868 0.829868 0.211515 Cl\n0.672816 0.672816 0.288580 Cl\n0.994872 0.522397 0.377202 Cl\n0.337627 0.810817 0.456265 Cl\n0.659660 0.659660 0.543942 Cl\n0.188382 0.662003 0.544080 Cl\n0.810817 0.337627 0.456265 Cl\n0.503352 0.503352 0.622073 Cl\n0.496373 0.496373 0.377926 Cl\n0.662003 0.188382 0.544080 Cl\n0.340099 0.340099 0.456225 Cl\n0.004341 0.478006 0.622962 Cl\n0.326705 0.326705 0.710498 Cl\n0.478006 0.004341 0.622962 Cl\n0.169911 0.169911 0.788320 Cl\n0.855400 0.329457 0.710557 Cl\n0.163146 0.163146 0.544801 Cl\n0.007060 0.007060 0.623038 Cl\n0.329457 0.855400 0.710557 Cl\n0.671197 0.144595 0.789603 Cl\n0.995821 0.995821 0.876707 Cl\n0.144595 0.671197 0.789603 Cl\n0.838545 0.838545 0.953373 Cl\n0.518706 0.995887 0.876760 Cl\n0.830291 0.830291 0.711462 Cl\n0.673497 0.673497 0.789678 Cl\n0.995887 0.518706 0.876760 Cl\n0.341896 0.806262 0.957597 Cl\n0.806262 0.341896 0.957597 Cl\n0.495009 0.495009 0.879287 Cl\n0.341844 0.341844 0.957760 Cl\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cl"
],
"chemical_system": "Cl-Li-Mg",
"density": 2.077030173870552,
"density_atomic": 0.04703107994828309,
"volume": 1743.527898788841,
"volume_molar": 12.80459807987004,
"formula_full": "Li20 Mg14 Cl48",
"formula_reduced": "Li10Mg7Cl24",
"formula_anonymous": "A7B10C24",
"energy": -328.28190088,
"energy_per_atom": -4.0034378156097565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.80990088,
"band_gap": 4.438599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1152232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.146000Z",
"spacegroup": 8
},
{
"id": "mp-542271",
"created_at": "2022-09-04T14:39:44.520756Z",
"structure_string": "Y4 H32 S6 O40\n1.0\n3.377651 6.764824 0.000000\n-3.377651 6.764824 0.000000\n0.000000 3.967489 17.916036\nY H S O\n4 32 6 40\ndirect\n0.645490 0.689395 0.107239 Y\n0.310605 0.354510 0.392761 Y\n0.354510 0.310605 0.892761 Y\n0.689395 0.645490 0.607239 Y\n0.798866 0.212968 0.158917 H\n0.787032 0.201134 0.341083 H\n0.201134 0.787032 0.841083 H\n0.212968 0.798866 0.658917 H\n0.540035 0.351621 0.147611 H\n0.648379 0.459965 0.352389 H\n0.459965 0.648379 0.852389 H\n0.351621 0.540035 0.647611 H\n0.180233 0.835503 0.105625 H\n0.164497 0.819767 0.394375 H\n0.819767 0.164497 0.894375 H\n0.835503 0.180233 0.605625 H\n0.309788 0.666381 0.043995 H\n0.333619 0.690212 0.456005 H\n0.690212 0.333619 0.956005 H\n0.666381 0.309788 0.543995 H\n0.706439 0.746057 0.254698 H\n0.253943 0.293561 0.245302 H\n0.293561 0.253943 0.745302 H\n0.746057 0.706439 0.754698 H\n0.866487 0.792064 0.197015 H\n0.207936 0.133513 0.302985 H\n0.133513 0.207936 0.802985 H\n0.792064 0.866487 0.697015 H\n0.790954 0.960997 0.008094 H\n0.039003 0.209046 0.491906 H\n0.209046 0.039003 0.991906 H\n0.960997 0.790954 0.508094 H\n0.001354 0.708576 0.017378 H\n0.291424 0.998646 0.482622 H\n0.998646 0.291424 0.982622 H\n0.708576 0.001354 0.517378 H\n0.252825 0.310673 0.090540 S\n0.689327 0.747175 0.409460 S\n0.747175 0.689327 0.909460 S\n0.310673 0.252825 0.590540 S\n0.172572 0.827428 0.250000 S\n0.827428 0.172572 0.750000 S\n0.304144 0.370439 0.151583 O\n0.629561 0.695856 0.348417 O\n0.695856 0.629561 0.848417 O\n0.370439 0.304144 0.651583 O\n0.409513 0.070574 0.081675 O\n0.929426 0.590487 0.418325 O\n0.590487 0.929426 0.918325 O\n0.070574 0.409513 0.581675 O\n0.021869 0.375845 0.103977 O\n0.624155 0.978131 0.396023 O\n0.978131 0.624155 0.896023 O\n0.375845 0.021869 0.603977 O\n0.276193 0.434336 0.017744 O\n0.565664 0.723807 0.482256 O\n0.723807 0.565664 0.982256 O\n0.434336 0.276193 0.517744 O\n0.385097 0.784935 0.212226 O\n0.215065 0.614903 0.287774 O\n0.614903 0.215065 0.787774 O\n0.784935 0.385097 0.712226 O\n0.012416 0.919013 0.192999 O\n0.080987 0.987584 0.307001 O\n0.987584 0.080987 0.807001 O\n0.919013 0.012416 0.692999 O\n0.670279 0.358142 0.139735 O\n0.641858 0.329721 0.360265 O\n0.329721 0.641858 0.860265 O\n0.358142 0.670279 0.639735 O\n0.299593 0.785401 0.063170 O\n0.214599 0.700407 0.436830 O\n0.700407 0.214599 0.936830 O\n0.785401 0.299593 0.563170 O\n0.762851 0.751047 0.201399 O\n0.248953 0.237149 0.298601 O\n0.237149 0.248953 0.798601 O\n0.751047 0.762851 0.701399 O\n0.858548 0.823749 0.042760 O\n0.176251 0.141452 0.457240 O\n0.141452 0.176251 0.957240 O\n0.823749 0.858548 0.542760 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Y",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Y",
"density": 2.4748700247084545,
"density_atomic": 0.10015454324289927,
"volume": 818.7347008425762,
"volume_molar": 6.012848309232299,
"formula_full": "Y4 H32 S6 O40",
"formula_reduced": "Y2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -507.8217077,
"energy_per_atom": -6.192947654878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.3417077,
"band_gap": 5.3615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.375000Z",
"spacegroup": 15
},
{
"id": "mp-32715",
"created_at": "2022-09-04T14:46:19.312735Z",
"structure_string": "B72 O10\n1.0\n7.410532 0.000000 0.000000\n0.265197 7.405607 0.000000\n3.298593 0.420197 11.105835\nB O\n72 10\ndirect\n0.614015 0.938591 0.373894 B\n0.669360 0.167480 0.331405 B\n0.215452 0.165263 0.556229 B\n0.285874 0.283916 0.285897 B\n0.459850 0.433506 0.198147 B\n0.540150 0.566494 0.801853 B\n0.111751 0.434966 0.372361 B\n0.387763 0.664028 0.220660 B\n0.220813 0.496426 0.220077 B\n0.461042 0.799621 0.958887 B\n0.639757 0.930608 0.859200 B\n0.167190 0.664667 0.331188 B\n0.330640 0.832520 0.668595 B\n0.278981 0.940535 0.041148 B\n0.557408 0.165493 0.885712 B\n0.391724 0.999735 0.885719 B\n0.723494 0.675111 0.557077 B\n0.274819 0.997906 0.779172 B\n0.625310 0.301846 0.626387 B\n0.385985 0.061409 0.626106 B\n0.332868 0.167875 0.998545 B\n0.795917 0.799366 0.291819 B\n0.967149 0.941377 0.197976 B\n0.498258 0.325411 0.332570 B\n0.032851 0.058623 0.802024 B\n0.204083 0.200634 0.708181 B\n0.445182 0.442333 0.708075 B\n0.555356 0.505810 0.555378 B\n0.725181 0.002094 0.220828 B\n0.893302 0.169517 0.220270 B\n0.444644 0.494190 0.444622 B\n0.276506 0.324889 0.442923 B\n0.554818 0.557667 0.291925 B\n0.501742 0.674589 0.667430 B\n0.958795 0.298482 0.958979 B\n0.128338 0.438813 0.865663 B\n0.204968 0.557664 0.466568 B\n0.374690 0.698154 0.373613 B\n0.832810 0.335333 0.668812 B\n0.778036 0.438250 0.041032 B\n0.053872 0.667086 0.889197 B\n0.888259 0.501515 0.889208 B\n0.608276 0.000265 0.114281 B\n0.442592 0.834507 0.114288 B\n0.779187 0.503574 0.779923 B\n0.121505 0.796954 0.627341 B\n0.888249 0.565034 0.627639 B\n0.292089 0.937168 0.533356 B\n0.832394 0.667471 0.000278 B\n0.360243 0.069392 0.140800 B\n0.538958 0.200379 0.041113 B\n0.008468 0.835544 0.331827 B\n0.714126 0.716084 0.714103 B\n0.927156 0.928462 0.714090 B\n0.047617 0.998481 0.557949 B\n0.612237 0.335972 0.779340 B\n0.952383 0.001519 0.442051 B\n0.784548 0.834737 0.443771 B\n0.072844 0.071538 0.285910 B\n0.991532 0.164456 0.668173 B\n0.167606 0.332529 0.999722 B\n0.707911 0.062832 0.466644 B\n0.878495 0.203046 0.372659 B\n0.111741 0.498485 0.110792 B\n0.946128 0.332914 0.110803 B\n0.221964 0.561750 0.958968 B\n0.795032 0.442336 0.533432 B\n0.871662 0.561187 0.134337 B\n0.041205 0.701518 0.041021 B\n0.106698 0.830483 0.779730 B\n0.667132 0.832125 0.001455 B\n0.721019 0.059465 0.958852 B\n0.580879 0.377520 0.079785 O\n0.419121 0.622480 0.920215 O\n0.585422 0.123067 0.585775 O\n0.082396 0.879491 0.079603 O\n0.247004 0.379478 0.747202 O\n0.917604 0.120509 0.920397 O\n0.414578 0.876933 0.414225 O\n0.086452 0.619575 0.585245 O\n0.913548 0.380425 0.414755 O\n0.752996 0.620522 0.252798 O\n",
"nsites": 82,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5566386626147395,
"density_atomic": 0.13454036059059626,
"volume": 609.4825347579113,
"volume_molar": 4.4760848964313835,
"formula_full": "B72 O10",
"formula_reduced": "B36O5",
"formula_anonymous": "A5B36",
"energy": -585.41310602,
"energy_per_atom": -7.139184219756097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.54310602,
"band_gap": 2.341600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.986000Z",
"spacegroup": 2
},
{
"id": "mp-1199761",
"created_at": "2022-09-04T14:46:25.410535Z",
"structure_string": "Lu4 H32 S6 O40\n1.0\n0.000000 -6.649160 0.000000\n-6.884483 3.324580 0.000000\n4.205833 0.000000 -17.938449\nLu H S O\n4 32 6 40\ndirect\n0.146852 0.336495 0.393110 Lu\n0.810357 0.663505 0.106890 Lu\n0.853148 0.663505 0.606890 Lu\n0.189643 0.336495 0.893110 Lu\n0.494342 0.705512 0.481678 H\n0.788830 0.294488 0.018322 H\n0.505658 0.294488 0.518322 H\n0.211170 0.705512 0.981678 H\n0.279208 0.744480 0.487747 H\n0.534728 0.255520 0.012253 H\n0.720792 0.255520 0.512253 H\n0.465272 0.744480 0.987747 H\n0.200583 0.440729 0.248399 H\n0.759855 0.559271 0.251601 H\n0.799417 0.559271 0.751601 H\n0.240145 0.440729 0.748399 H\n0.370763 0.642289 0.304845 H\n0.728474 0.357711 0.195155 H\n0.629237 0.357711 0.695155 H\n0.271526 0.642289 0.804845 H\n0.692265 0.017992 0.393462 H\n0.674274 0.982008 0.106538 H\n0.307735 0.982008 0.606538 H\n0.325726 0.017992 0.893462 H\n0.836172 0.994988 0.455862 H\n0.841183 0.005012 0.044138 H\n0.163828 0.005012 0.544138 H\n0.158817 0.994988 0.955862 H\n0.052231 0.905622 0.356629 H\n0.146610 0.094378 0.143371 H\n0.947769 0.094378 0.643371 H\n0.853390 0.905622 0.856629 H\n0.310571 0.029449 0.345642 H\n0.281122 0.970551 0.154358 H\n0.689429 0.970551 0.654358 H\n0.718878 0.029449 0.845642 H\n0.247314 0.441914 0.588145 S\n0.805400 0.558086 0.911855 S\n0.752686 0.558086 0.411855 S\n0.194600 0.441914 0.088145 S\n0.691194 0.000000 0.250000 S\n0.308806 0.000000 0.750000 S\n0.224977 0.305601 0.513007 O\n0.919377 0.694399 0.986993 O\n0.775023 0.694399 0.486993 O\n0.080623 0.305601 0.013007 O\n0.481341 0.601391 0.603548 O\n0.879950 0.398609 0.896452 O\n0.518659 0.398609 0.396452 O\n0.120050 0.601391 0.103548 O\n0.093160 0.532570 0.583113 O\n0.560590 0.467430 0.916887 O\n0.906840 0.467430 0.416887 O\n0.439410 0.532570 0.083113 O\n0.191321 0.323695 0.645484 O\n0.867626 0.676305 0.854516 O\n0.808679 0.676305 0.354516 O\n0.132374 0.323695 0.145484 O\n0.904207 0.165485 0.289936 O\n0.738722 0.834515 0.210064 O\n0.095793 0.834515 0.710064 O\n0.261278 0.165485 0.789936 O\n0.527734 0.928683 0.305442 O\n0.599051 0.071317 0.194558 O\n0.472266 0.071317 0.694558 O\n0.400949 0.928683 0.805442 O\n0.351910 0.676239 0.454246 O\n0.675671 0.323761 0.045754 O\n0.648090 0.323761 0.545754 O\n0.324329 0.676239 0.954246 O\n0.263685 0.502102 0.300886 O\n0.761583 0.497898 0.199114 O\n0.736315 0.497898 0.699114 O\n0.238417 0.502102 0.800886 O\n0.810764 0.094426 0.436477 O\n0.716338 0.905574 0.063523 O\n0.189236 0.905574 0.563523 O\n0.283662 0.094426 0.936477 O\n0.179172 0.040931 0.366269 O\n0.138242 0.959069 0.133731 O\n0.820828 0.959069 0.633731 O\n0.861758 0.040931 0.866269 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Lu",
"H",
"S",
"O"
],
"chemical_system": "H-Lu-O-S",
"density": 3.1637222609795943,
"density_atomic": 0.09985983559525687,
"volume": 821.1509613570286,
"volume_molar": 6.030593505489448,
"formula_full": "Lu4 H32 S6 O40",
"formula_reduced": "Lu2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -500.22548043,
"energy_per_atom": -6.1003107369512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.74548043,
"band_gap": 5.1921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0264396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.827000Z",
"spacegroup": 15
},
{
"id": "mp-1229054",
"created_at": "2022-09-04T14:46:22.289516Z",
"structure_string": "Al53 Fe17 Si12\n1.0\n8.782992 0.000000 0.000000\n-2.891105 8.301763 0.000000\n-2.991123 -4.107884 16.077544\nAl Fe Si\n53 17 12\ndirect\n0.421886 0.385826 0.808108 Al\n0.921884 0.386223 0.306625 Al\n0.078116 0.613777 0.693375 Al\n0.578114 0.614174 0.191892 Al\n0.802223 0.704682 0.896070 Al\n0.287355 0.687705 0.388342 Al\n0.249562 0.209744 0.953134 Al\n0.758974 0.220678 0.449642 Al\n0.435545 0.101044 0.657096 Al\n0.939267 0.093465 0.146643 Al\n0.712645 0.312295 0.611658 Al\n0.197777 0.295318 0.103930 Al\n0.241026 0.779322 0.550358 Al\n0.750438 0.790256 0.046866 Al\n0.060733 0.906535 0.853357 Al\n0.564455 0.898956 0.342904 Al\n0.198057 0.460319 0.877944 Al\n0.696473 0.460306 0.374621 Al\n0.199554 0.249587 0.662437 Al\n0.701972 0.247869 0.159751 Al\n0.524300 0.679851 0.772361 Al\n0.021122 0.676889 0.266787 Al\n0.303527 0.539694 0.625379 Al\n0.801943 0.539681 0.122056 Al\n0.298028 0.752131 0.840249 Al\n0.800446 0.750413 0.337563 Al\n0.978878 0.323111 0.733213 Al\n0.475700 0.320149 0.227639 Al\n0.827379 0.062753 0.582527 Al\n0.308944 0.056677 0.074248 Al\n0.563268 0.839282 0.625109 Al\n0.058275 0.847357 0.115800 Al\n0.121568 0.764229 0.971179 Al\n0.631590 0.756138 0.469200 Al\n0.691056 0.943323 0.925752 Al\n0.172621 0.937247 0.417473 Al\n0.941725 0.152643 0.884200 Al\n0.436732 0.160718 0.374891 Al\n0.368410 0.243862 0.530800 Al\n0.878432 0.235771 0.028821 Al\n0.500000 0.000000 0.500000 Al\n0.709603 0.359003 0.781071 Al\n0.208016 0.351908 0.277155 Al\n0.609296 0.442596 0.964599 Al\n0.110315 0.441112 0.465084 Al\n0.379569 0.070105 0.824170 Al\n0.882168 0.071553 0.320030 Al\n0.791984 0.648092 0.722845 Al\n0.290397 0.640997 0.218929 Al\n0.889685 0.558888 0.534916 Al\n0.390704 0.557404 0.035401 Al\n0.117832 0.928447 0.679970 Al\n0.620431 0.929895 0.175830 Al\n0.688954 0.207446 0.896288 Fe\n0.190304 0.206514 0.397327 Fe\n0.809696 0.793486 0.602673 Fe\n0.311046 0.792554 0.103712 Fe\n0.992909 0.594193 0.829020 Fe\n0.492615 0.595556 0.329993 Fe\n0.987465 0.341002 0.580727 Fe\n0.486984 0.341430 0.081572 Fe\n0.360521 0.837147 0.702717 Fe\n0.862493 0.836953 0.203494 Fe\n0.507385 0.404444 0.670007 Fe\n0.007091 0.405807 0.170980 Fe\n0.513016 0.658570 0.918428 Fe\n0.012535 0.658998 0.419273 Fe\n0.137507 0.163047 0.796506 Fe\n0.639479 0.162853 0.297283 Fe\n0.000000 0.000000 0.000000 Fe\n0.909207 0.453218 0.928989 Si\n0.407096 0.454852 0.429101 Si\n0.538899 0.144145 0.990696 Si\n0.034245 0.140576 0.489090 Si\n0.630600 0.018986 0.775621 Si\n0.132103 0.022240 0.270878 Si\n0.592904 0.545148 0.570899 Si\n0.090793 0.546782 0.071011 Si\n0.965755 0.859424 0.510910 Si\n0.461101 0.855855 0.009304 Si\n0.867897 0.977760 0.729122 Si\n0.369400 0.981014 0.224379 Si\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.8477983154291375,
"density_atomic": 0.06994897058129532,
"volume": 1172.283156114483,
"volume_molar": 8.609334361827404,
"formula_full": "Al53 Fe17 Si12",
"formula_reduced": "Al53Fe17Si12",
"formula_anonymous": "A12B17C53",
"energy": -432.23380219,
"energy_per_atom": -5.2711439291463416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.08580219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.055455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.236000Z",
"spacegroup": 2
},
{
"id": "mp-676668",
"created_at": "2022-09-04T14:42:12.544658Z",
"structure_string": "Bi16 P12 O54\n1.0\n7.581983 0.000000 0.000000\n2.887668 8.171270 0.000000\n1.390669 2.490016 22.536315\nBi P O\n16 12 54\ndirect\n0.494064 0.030891 0.289817 Bi\n0.227480 0.355858 0.569850 Bi\n0.730562 0.641086 0.812285 Bi\n0.336062 0.945837 0.999034 Bi\n0.281580 0.453791 0.402041 Bi\n0.974006 0.228285 0.339559 Bi\n0.079771 0.687067 0.678516 Bi\n0.633009 0.565151 0.656739 Bi\n0.683268 0.117150 0.008263 Bi\n0.223804 0.396817 0.203981 Bi\n0.879536 0.775149 0.513429 Bi\n0.600175 0.066388 0.851232 Bi\n0.151160 0.343201 0.054217 Bi\n0.769609 0.648229 0.386486 Bi\n0.429894 0.946602 0.712573 Bi\n0.779010 0.238691 0.169411 Bi\n0.689991 0.535387 0.261154 P\n0.400030 0.889388 0.552524 P\n0.045916 0.243432 0.924188 P\n0.640112 0.562339 0.041725 P\n0.211757 0.828003 0.367642 P\n0.940081 0.181594 0.693170 P\n0.014161 0.824568 0.261101 P\n0.755430 0.134923 0.617840 P\n0.461981 0.529038 0.962814 P\n0.025898 0.846421 0.125327 P\n0.575953 0.083411 0.410697 P\n0.295179 0.409459 0.736623 P\n0.830678 0.971717 0.109343 O\n0.413448 0.194299 0.447864 O\n0.136482 0.524504 0.774058 O\n0.519737 0.180424 0.210870 O\n0.778860 0.413924 0.075463 O\n0.221054 0.506715 0.492060 O\n0.407735 0.704002 0.373994 O\n0.230546 0.239828 0.290024 O\n0.620751 0.732253 0.052957 O\n0.808532 0.840395 0.833007 O\n0.103686 0.036553 0.714585 O\n0.508231 0.487909 0.235245 O\n0.021524 0.563541 0.602156 O\n0.197646 0.995802 0.384655 O\n0.536089 0.480374 0.170005 O\n0.272425 0.763695 0.567114 O\n0.605482 0.979466 0.950733 O\n0.902417 0.346574 0.713664 O\n0.171349 0.866549 0.294926 O\n0.319501 0.810723 0.500821 O\n0.891627 0.134099 0.922672 O\n0.933656 0.206258 0.617706 O\n0.436947 0.533675 0.037842 O\n0.811107 0.185723 0.862314 O\n0.052777 0.892290 0.195441 O\n0.674923 0.536399 0.970006 O\n0.064331 0.750062 0.394455 O\n0.185821 0.889195 0.092154 O\n0.843058 0.056312 0.480563 O\n0.755097 0.124550 0.692347 O\n0.046617 0.642071 0.271610 O\n0.400757 0.128114 0.047427 O\n0.767218 0.129573 0.420762 O\n0.589418 0.391317 0.800298 O\n0.819039 0.963255 0.601619 O\n0.019615 0.410624 0.386996 O\n0.493445 0.450357 0.742091 O\n0.827906 0.938780 0.283832 O\n0.114411 0.261274 0.143837 O\n0.470622 0.358006 0.951103 O\n0.741690 0.701450 0.710167 O\n0.037221 0.667833 0.130275 O\n0.579667 0.266982 0.595268 O\n0.806322 0.584683 0.475992 O\n0.624432 0.901294 0.438111 O\n0.338108 0.681239 0.930660 O\n0.459196 0.833892 0.798389 O\n0.338991 0.224274 0.753333 O\n0.862789 0.382217 0.236354 O\n0.678880 0.458087 0.329216 O\n0.604880 0.776733 0.569856 O\n0.363277 0.750819 0.673456 O\n0.239777 0.115755 0.909415 O\n0.046154 0.196471 0.999615 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 5.4462382280162265,
"density_atomic": 0.05872980795984393,
"volume": 1396.2245552729696,
"volume_molar": 10.253976590758809,
"formula_full": "Bi16 P12 O54",
"formula_reduced": "Bi8(P2O9)3",
"formula_anonymous": "A6B8C27",
"energy": -531.70488922,
"energy_per_atom": -6.484205966097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.59488922,
"band_gap": 0.8863999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0244607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.971000Z",
"spacegroup": 1
},
{
"id": "mp-1181991",
"created_at": "2022-09-04T14:42:18.618760Z",
"structure_string": "Nb12 Hg2 Br32 O36\n1.0\n0.000000 10.598619 10.598619\n10.598619 0.000000 10.598619\n10.598619 10.598619 0.000000\nNb Hg Br O\n12 2 32 36\ndirect\n0.349280 0.650720 0.650720 Nb\n0.650720 0.349280 0.349280 Nb\n0.650720 0.650720 0.349280 Nb\n0.349280 0.349280 0.650720 Nb\n0.650720 0.349280 0.650720 Nb\n0.349280 0.650720 0.349280 Nb\n0.900720 0.599280 0.599280 Nb\n0.599280 0.900720 0.900720 Nb\n0.599280 0.599280 0.900720 Nb\n0.900720 0.900720 0.599280 Nb\n0.599280 0.900720 0.599280 Nb\n0.900720 0.599280 0.900720 Nb\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255989 0.498524 0.746963 Br\n0.498524 0.255989 0.498524 Br\n0.746963 0.498524 0.255989 Br\n0.498524 0.746963 0.498524 Br\n0.498524 0.746963 0.255989 Br\n0.255989 0.498524 0.498524 Br\n0.498524 0.255989 0.746963 Br\n0.746963 0.498524 0.498524 Br\n0.746963 0.255989 0.498524 Br\n0.498524 0.498524 0.255989 Br\n0.255989 0.746963 0.498524 Br\n0.498524 0.498524 0.746963 Br\n0.994011 0.751476 0.503037 Br\n0.751476 0.994011 0.751476 Br\n0.503037 0.751476 0.994011 Br\n0.751476 0.503037 0.751476 Br\n0.751476 0.503037 0.994011 Br\n0.994011 0.751476 0.751476 Br\n0.751476 0.994011 0.503037 Br\n0.503037 0.751476 0.751476 Br\n0.503037 0.994011 0.751476 Br\n0.751476 0.751476 0.994011 Br\n0.994011 0.503037 0.751476 Br\n0.751476 0.751476 0.503037 Br\n0.034291 0.321903 0.321903 Br\n0.321903 0.034291 0.321903 Br\n0.321903 0.321903 0.034291 Br\n0.321903 0.321903 0.321903 Br\n0.215709 0.928097 0.928097 Br\n0.928097 0.215709 0.928097 Br\n0.928097 0.928097 0.215709 Br\n0.928097 0.928097 0.928097 Br\n0.268390 0.731610 0.731610 O\n0.731610 0.268390 0.268390 O\n0.731610 0.731610 0.268390 O\n0.268390 0.268390 0.731610 O\n0.731610 0.268390 0.731610 O\n0.268390 0.731610 0.268390 O\n0.981610 0.518390 0.518390 O\n0.518390 0.981610 0.981610 O\n0.518390 0.518390 0.981610 O\n0.981610 0.981610 0.518390 O\n0.518390 0.981610 0.518390 O\n0.981610 0.518390 0.981610 O\n0.600247 0.184143 0.184143 O\n0.184143 0.600247 0.031467 O\n0.184143 0.031467 0.600247 O\n0.031467 0.184143 0.184143 O\n0.184143 0.184143 0.600247 O\n0.600247 0.031467 0.184143 O\n0.031467 0.600247 0.184143 O\n0.184143 0.184143 0.031467 O\n0.184143 0.600247 0.184143 O\n0.031467 0.184143 0.600247 O\n0.600247 0.184143 0.031467 O\n0.184143 0.031467 0.184143 O\n0.649753 0.065857 0.065857 O\n0.065857 0.649753 0.218533 O\n0.065857 0.218533 0.649753 O\n0.218533 0.065857 0.065857 O\n0.065857 0.065857 0.649753 O\n0.649753 0.218533 0.065857 O\n0.218533 0.649753 0.065857 O\n0.065857 0.065857 0.218533 O\n0.065857 0.649753 0.065857 O\n0.218533 0.065857 0.649753 O\n0.649753 0.065857 0.218533 O\n0.065857 0.218533 0.065857 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Nb",
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-Nb-O",
"density": 3.242107020879238,
"density_atomic": 0.034437848851526086,
"volume": 2381.1011063301717,
"volume_molar": 17.486982958673195,
"formula_full": "Nb12 Hg2 Br32 O36",
"formula_reduced": "Nb6Hg(Br8O9)2",
"formula_anonymous": "AB6C16D18",
"energy": -398.52038761,
"energy_per_atom": -4.860004726951219,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.52038761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5459407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.508000Z",
"spacegroup": 227
},
{
"id": "mp-1202070",
"created_at": "2022-09-04T14:41:57.845891Z",
"structure_string": "Er4 Nb4 S14 O60\n1.0\n12.796560 0.000000 0.000000\n0.000000 12.796560 0.000000\n0.000000 0.000000 7.107620\nEr Nb S O\n4 4 14 60\ndirect\n0.198562 0.301438 0.407692 Er\n0.301438 0.801438 0.592308 Er\n0.801438 0.698562 0.407692 Er\n0.698562 0.198562 0.592308 Er\n0.360560 0.139440 0.020390 Nb\n0.139440 0.639440 0.979610 Nb\n0.639440 0.860560 0.020390 Nb\n0.860560 0.360560 0.979610 Nb\n0.500000 0.000000 0.653913 S\n0.000000 0.500000 0.346087 S\n0.623852 0.123852 0.108325 S\n0.876148 0.623852 0.891675 S\n0.376148 0.876148 0.108325 S\n0.123852 0.376148 0.891675 S\n0.435942 0.322907 0.697067 S\n0.064058 0.822907 0.302933 S\n0.564058 0.677093 0.697067 S\n0.935942 0.177093 0.302933 S\n0.322907 0.564058 0.302933 S\n0.177093 0.064058 0.697067 S\n0.677093 0.435942 0.302933 S\n0.822907 0.935942 0.697067 S\n0.296094 0.203906 0.209840 O\n0.203906 0.703906 0.790160 O\n0.703906 0.796094 0.209840 O\n0.796094 0.296094 0.790160 O\n0.432042 0.932042 0.539487 O\n0.067958 0.432042 0.460513 O\n0.567958 0.067958 0.539487 O\n0.932042 0.567958 0.460513 O\n0.433384 0.066616 0.776469 O\n0.066616 0.566616 0.223531 O\n0.566616 0.933384 0.776469 O\n0.933384 0.433384 0.223531 O\n0.656366 0.156366 0.921418 O\n0.843634 0.656366 0.078582 O\n0.343634 0.843634 0.921418 O\n0.156366 0.343634 0.078582 O\n0.677117 0.177117 0.262560 O\n0.822883 0.677117 0.737440 O\n0.322883 0.822883 0.262560 O\n0.177117 0.322883 0.737440 O\n0.508371 0.142700 0.133349 O\n0.991629 0.642700 0.866651 O\n0.491629 0.857300 0.133349 O\n0.008371 0.357300 0.866651 O\n0.142700 0.491629 0.866651 O\n0.357300 0.991629 0.133349 O\n0.857300 0.508371 0.866651 O\n0.642700 0.008371 0.133349 O\n0.368064 0.287845 0.542005 O\n0.131936 0.787845 0.457995 O\n0.631936 0.712155 0.542005 O\n0.868064 0.212155 0.457995 O\n0.287845 0.631936 0.457995 O\n0.212155 0.131936 0.542005 O\n0.712155 0.368064 0.457995 O\n0.787845 0.868064 0.542005 O\n0.544487 0.288982 0.669788 O\n0.955513 0.788982 0.330212 O\n0.455513 0.711018 0.669788 O\n0.044487 0.211018 0.330212 O\n0.288982 0.455513 0.330212 O\n0.211018 0.955513 0.669788 O\n0.711018 0.544487 0.330212 O\n0.788982 0.044487 0.669788 O\n0.425547 0.435792 0.724352 O\n0.074453 0.935792 0.275648 O\n0.574453 0.564208 0.724352 O\n0.925547 0.064208 0.275648 O\n0.435792 0.574453 0.275648 O\n0.064208 0.074453 0.724352 O\n0.564208 0.425547 0.275648 O\n0.935792 0.925547 0.724352 O\n0.394955 0.270652 0.878347 O\n0.105045 0.770652 0.121653 O\n0.605045 0.729348 0.878347 O\n0.894955 0.229348 0.121653 O\n0.270652 0.605045 0.121653 O\n0.229348 0.105045 0.878347 O\n0.729348 0.394955 0.121653 O\n0.770652 0.894955 0.878347 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Er",
"Nb",
"S",
"O"
],
"chemical_system": "Er-Nb-O-S",
"density": 3.494798683971348,
"density_atomic": 0.0704535979956285,
"volume": 1163.8866194610519,
"volume_molar": 8.54766957448172,
"formula_full": "Er4 Nb4 S14 O60",
"formula_reduced": "Er2Nb2S7O30",
"formula_anonymous": "A2B2C7D30",
"energy": -599.0817149200001,
"energy_per_atom": -7.305874572195123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.86171492,
"band_gap": 0.1438,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0167908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.723000Z",
"spacegroup": 113
}
]
}