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=elements&page=139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=137",
"results": [
{
"id": "mp-1192099",
"created_at": "2022-09-04T14:42:25.769742Z",
"structure_string": "B6 O18\n1.0\n3.308231 -5.730025 0.000000\n3.308231 5.730025 0.000000\n0.000000 0.000000 9.033871\nB O\n6 18\ndirect\n0.543388 0.358064 0.384533 B\n0.641936 0.185325 0.051199 B\n0.814675 0.456612 0.717866 B\n0.210616 0.693749 0.372662 B\n0.306251 0.516867 0.039328 B\n0.483133 0.789384 0.705995 B\n0.303310 0.255261 0.378589 O\n0.744739 0.048049 0.045256 O\n0.951951 0.696690 0.711923 O\n0.672450 0.598269 0.384656 O\n0.401731 0.074181 0.051322 O\n0.925819 0.327550 0.717989 O\n0.648712 0.225616 0.377307 O\n0.774384 0.423095 0.043974 O\n0.576905 0.351288 0.710640 O\n0.448135 0.797857 0.375982 O\n0.202143 0.650278 0.042648 O\n0.349722 0.551865 0.709315 O\n0.102206 0.825975 0.371471 O\n0.174025 0.276231 0.038138 O\n0.723769 0.897794 0.704805 O\n0.071463 0.454871 0.375537 O\n0.545129 0.616592 0.042203 O\n0.383408 0.928537 0.708870 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.710761213556373,
"density_atomic": 0.07007369485281353,
"volume": 342.4965680832281,
"volume_molar": 8.594010595058847,
"formula_full": "B6 O18",
"formula_reduced": "BO3",
"formula_anonymous": "AB3",
"energy": -151.05937227,
"energy_per_atom": -6.29414051125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.69337227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.023000Z",
"spacegroup": 145
},
{
"id": "mp-1245025",
"created_at": "2022-09-04T14:42:50.029460Z",
"structure_string": "B40 O60\n1.0\n11.634263 -0.527712 -0.717384\n-0.548070 10.541105 0.114079\n-0.757572 0.097041 10.507494\nB O\n40 60\ndirect\n0.855086 0.784157 0.035454 B\n0.299771 0.570014 0.559394 B\n0.838796 0.143270 0.123907 B\n0.847198 0.511737 0.769307 B\n0.273394 0.331096 0.930494 B\n0.856756 0.159169 0.457764 B\n0.646791 0.745814 0.477870 B\n0.302951 0.992061 0.469080 B\n0.097585 0.492081 0.197005 B\n0.697461 0.522389 0.433335 B\n0.350229 0.160103 0.079058 B\n0.927311 0.008207 0.974009 B\n0.087731 0.225565 0.489669 B\n0.378454 0.701312 0.173399 B\n0.781006 0.941118 0.524065 B\n0.657050 0.973640 0.108312 B\n0.323372 0.574257 0.977040 B\n0.654807 0.438553 0.819528 B\n0.799777 0.290779 0.788752 B\n0.587773 0.748049 0.141087 B\n0.026682 0.688943 0.801665 B\n0.467394 0.031557 0.952736 B\n0.473465 0.509212 0.688348 B\n0.675065 0.281741 0.448471 B\n0.503705 0.118755 0.508622 B\n0.232027 0.818287 0.293675 B\n0.938618 0.355091 0.215583 B\n0.055641 0.930038 0.828982 B\n0.910041 0.482333 0.426901 B\n0.475355 0.702336 0.566453 B\n0.681730 0.599782 0.008908 B\n0.550577 0.033408 0.746482 B\n0.761115 0.059201 0.727575 B\n0.167934 0.300377 0.711528 B\n0.241178 0.720887 0.805430 B\n0.213771 0.924745 0.680987 B\n0.361180 0.185218 0.316033 B\n0.097943 0.487373 0.589681 B\n0.040256 0.730350 0.193548 B\n0.219297 0.346533 0.328355 B\n0.849780 0.900529 0.972384 O\n0.886089 0.390858 0.785939 O\n0.291926 0.912765 0.372297 O\n0.653543 0.487851 0.949549 O\n0.357913 0.478106 0.628644 O\n0.180713 0.561245 0.530880 O\n0.113169 0.809701 0.280364 O\n0.152406 0.220774 0.607616 O\n0.360406 0.677622 0.513536 O\n0.222666 0.259497 0.827476 O\n0.781021 0.680658 0.998152 O\n0.549146 0.793531 0.513730 O\n0.465096 0.016007 0.822990 O\n0.255240 0.991218 0.577087 O\n0.271390 0.823885 0.729325 O\n0.554596 0.002255 0.041467 O\n0.973898 0.180281 0.470331 O\n0.943671 0.780740 0.137467 O\n0.122469 0.967190 0.731644 O\n0.740455 0.069944 0.141956 O\n0.137586 0.270186 0.383638 O\n0.374945 0.124209 0.209367 O\n0.812139 0.544879 0.423757 O\n0.370840 0.079944 0.987515 O\n0.025270 0.806038 0.859277 O\n0.983952 0.485476 0.538532 O\n0.126792 0.416338 0.697300 O\n0.519279 0.635071 0.671478 O\n0.586238 0.183137 0.449290 O\n0.322700 0.684627 0.900442 O\n0.916282 0.114446 0.043557 O\n0.671895 0.850878 0.147846 O\n0.603841 0.634886 0.091290 O\n0.926352 0.618102 0.770331 O\n0.664266 0.032238 0.790421 O\n0.305579 0.272670 0.048280 O\n0.024291 0.389329 0.140666 O\n0.639487 0.400943 0.436191 O\n0.354591 0.589448 0.104918 O\n0.533349 0.422631 0.753575 O\n0.790309 0.261381 0.458643 O\n0.694645 0.307080 0.822482 O\n0.511318 0.051733 0.616989 O\n0.827138 0.172748 0.743989 O\n0.132996 0.653838 0.781725 O\n0.806507 0.036749 0.439532 O\n0.629897 0.620809 0.437700 O\n0.486305 0.766803 0.190981 O\n0.732186 0.526576 0.750251 O\n0.067401 0.611517 0.165831 O\n0.287662 0.746393 0.221808 O\n0.938998 0.433183 0.318639 O\n0.292670 0.460112 0.918613 O\n0.016841 0.022154 0.898376 O\n0.384699 0.110690 0.439482 O\n0.858586 0.252108 0.196713 O\n0.327086 0.302003 0.324578 O\n0.197382 0.463014 0.274402 O\n0.748321 0.820906 0.475797 O\n0.788475 0.963645 0.652877 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.8066354275220913,
"density_atomic": 0.07813689741124445,
"volume": 1279.8051024945007,
"volume_molar": 7.707166472588111,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -837.54198068,
"energy_per_atom": -8.3754198068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.32198068,
"band_gap": 4.1254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.870000Z",
"spacegroup": 1
},
{
"id": "mp-758933",
"created_at": "2022-09-04T14:40:23.449122Z",
"structure_string": "B48 O6\n1.0\n5.308397 7.390862 0.000000\n-5.308397 7.390862 0.000000\n0.000000 0.236271 5.136514\nB O\n48 6\ndirect\n0.100798 0.100798 0.122577 B\n0.000355 0.000355 0.664457 B\n0.503093 0.996276 0.164534 B\n0.668645 0.996290 0.330043 B\n0.166843 0.000379 0.831083 B\n0.338346 0.102088 0.361158 B\n0.500814 0.167013 0.331393 B\n0.000379 0.166843 0.831083 B\n0.102088 0.338346 0.361158 B\n0.599224 0.102038 0.622355 B\n0.899330 0.162122 0.140128 B\n0.393614 0.176393 0.642510 B\n0.497614 0.331552 0.163029 B\n0.996276 0.503093 0.164534 B\n0.661761 0.400814 0.141575 B\n0.176393 0.393614 0.642510 B\n0.167013 0.500814 0.331393 B\n0.331552 0.497614 0.163029 B\n0.837878 0.100670 0.859872 B\n0.499868 0.499868 0.335264 B\n0.996290 0.668645 0.330043 B\n0.897962 0.400776 0.377645 B\n0.393666 0.393666 0.859919 B\n0.599186 0.338239 0.858425 B\n0.102038 0.599224 0.622355 B\n0.606334 0.606334 0.140081 B\n0.400814 0.661761 0.141575 B\n0.003710 0.331355 0.669957 B\n0.500132 0.500132 0.664736 B\n0.162122 0.899330 0.140128 B\n0.668448 0.502386 0.836971 B\n0.832987 0.499186 0.668607 B\n0.823607 0.606386 0.357490 B\n0.338239 0.599186 0.858425 B\n0.003724 0.496907 0.835466 B\n0.502386 0.668448 0.836971 B\n0.400776 0.897962 0.377645 B\n0.100670 0.837878 0.859872 B\n0.606386 0.823607 0.357490 B\n0.897912 0.661654 0.638842 B\n0.499186 0.832987 0.668607 B\n0.999621 0.833157 0.168917 B\n0.661654 0.897912 0.638842 B\n0.331355 0.003710 0.669957 B\n0.833157 0.999621 0.168917 B\n0.496907 0.003724 0.835466 B\n0.999645 0.999645 0.335543 B\n0.899202 0.899202 0.877423 B\n0.190427 0.190427 0.239143 O\n0.810102 0.310577 0.258960 O\n0.689423 0.189898 0.741040 O\n0.310577 0.810102 0.258960 O\n0.189898 0.689423 0.741040 O\n0.809573 0.809573 0.760857 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5334589006884882,
"density_atomic": 0.13397902086894622,
"volume": 403.0481761231931,
"volume_molar": 4.494838610509518,
"formula_full": "B48 O6",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -382.71731362,
"energy_per_atom": -7.08735765962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.59531362,
"band_gap": 2.3536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.587000Z",
"spacegroup": 12
},
{
"id": "mp-851576",
"created_at": "2022-09-04T14:39:35.230802Z",
"structure_string": "B84 O11\n1.0\n11.806923 0.000000 0.000000\n-0.157791 7.394016 0.000000\n-0.891378 -3.348167 8.089011\nB O\n84 11\ndirect\n0.852528 0.950894 0.090904 B\n0.567672 0.989809 0.225500 B\n0.728997 0.949292 0.430451 B\n0.837288 0.898586 0.848175 B\n0.716635 0.904541 0.194155 B\n0.526228 0.950766 0.436590 B\n0.068859 0.983847 0.234698 B\n0.653677 0.837173 0.543776 B\n0.381612 0.904053 0.197175 B\n0.948645 0.756911 0.472548 B\n0.194578 0.954852 0.098623 B\n0.764856 0.808932 0.386609 B\n0.501640 0.874693 0.051817 B\n0.431452 0.808435 0.390412 B\n0.995886 0.663117 0.661474 B\n0.049177 0.903694 0.855778 B\n0.621620 0.762420 0.147985 B\n0.135734 0.844392 0.505393 B\n0.296353 0.805378 0.709396 B\n0.715512 0.714713 0.791374 B\n0.871744 0.665850 0.998580 B\n0.004184 0.867684 0.061166 B\n0.579088 0.724130 0.356253 B\n0.417403 0.763713 0.150814 B\n0.977924 0.610424 0.416841 B\n0.285447 0.758956 0.475562 B\n0.859758 0.621301 0.764365 B\n0.670366 0.669949 0.007092 B\n0.092212 0.807147 0.712055 B\n0.211369 0.694718 0.806653 B\n0.796655 0.553752 0.112877 B\n0.526168 0.623845 0.767709 B\n0.333162 0.664764 0.666073 B\n0.909144 0.524706 0.957444 B\n0.071189 0.728226 0.333059 B\n0.646452 0.592119 0.625231 B\n0.575427 0.526306 0.961916 B\n0.189571 0.615134 0.425723 B\n0.764701 0.478671 0.717718 B\n0.281900 0.558878 0.080225 B\n0.856827 0.430670 0.357261 B\n0.441541 0.518497 0.283578 B\n0.145598 0.579210 0.631984 B\n0.722181 0.441397 0.925662 B\n0.561346 0.481687 0.722939 B\n0.430497 0.472812 0.049402 B\n0.238200 0.521161 0.286505 B\n0.808904 0.387196 0.568936 B\n0.355666 0.407917 0.380465 B\n0.925902 0.270746 0.663173 B\n0.095757 0.474251 0.049268 B\n0.667952 0.339232 0.331981 B\n0.475205 0.375853 0.238746 B\n0.786940 0.307163 0.190150 B\n0.216505 0.443376 0.907821 B\n0.142754 0.377983 0.239465 B\n0.712587 0.242965 0.521285 B\n0.903442 0.192292 0.282757 B\n0.333999 0.328078 0.002260 B\n0.420592 0.276016 0.645222 B\n0.011276 0.380923 0.564537 B\n0.995051 0.132443 0.937110 B\n0.582010 0.236075 0.848299 B\n0.286459 0.283809 0.214676 B\n0.860871 0.155405 0.491097 B\n0.701284 0.196052 0.287712 B\n0.130979 0.332475 0.006306 B\n0.999489 0.336031 0.330762 B\n0.567597 0.192159 0.608196 B\n0.378063 0.237735 0.852996 B\n0.949168 0.096162 0.141722 B\n0.497624 0.125323 0.947076 B\n0.804709 0.044995 0.899931 B\n0.233497 0.191762 0.612480 B\n0.046189 0.240079 0.520551 B\n0.617992 0.096054 0.801626 B\n0.345592 0.163737 0.455519 B\n0.930215 0.016286 0.763871 B\n0.282513 0.095823 0.804747 B\n0.473150 0.049633 0.562326 B\n0.161506 0.100976 0.150496 B\n0.431614 0.010627 0.773324 B\n0.269916 0.051046 0.568277 B\n0.146809 0.049055 0.907909 B\n0.135188 0.963795 0.445304 O\n0.432561 0.891352 0.836968 O\n0.281657 0.677880 0.020658 O\n0.007061 0.749818 0.123871 O\n0.578019 0.604327 0.411675 O\n0.717615 0.321671 0.977545 O\n0.425019 0.395918 0.593656 O\n0.148927 0.461779 0.695753 O\n0.993299 0.250752 0.874826 O\n0.565344 0.109285 0.161538 O\n0.862940 0.036710 0.553145 O\n",
"nsites": 95,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5492525909064607,
"density_atomic": 0.13452749714663534,
"volume": 706.1753322924735,
"volume_molar": 4.476512897163209,
"formula_full": "B84 O11",
"formula_reduced": "B84O11",
"formula_anonymous": "A11B84",
"energy": -369.72053047,
"energy_per_atom": -3.8917950575789475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.16353047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.955000Z",
"spacegroup": 1
},
{
"id": "mp-614006",
"created_at": "2022-09-04T14:44:11.215795Z",
"structure_string": "B4 O2\n1.0\n1.285780 -2.227036 0.000000\n1.285780 2.227036 0.000000\n0.000000 0.000000 10.131605\nB O\n4 2\ndirect\n0.000000 0.000000 0.586255 B\n0.666667 0.333333 0.025555 B\n0.000000 0.000000 0.413745 B\n0.333333 0.666667 0.974445 B\n0.333333 0.666667 0.641087 O\n0.666667 0.333333 0.358913 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.1533364759270577,
"density_atomic": 0.10340680064662494,
"volume": 58.02326309759813,
"volume_molar": 5.823737628804159,
"formula_full": "B4 O2",
"formula_reduced": "B2O",
"formula_anonymous": "AB2",
"energy": -40.879571420000005,
"energy_per_atom": -6.813261903333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.50557142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.990000Z",
"spacegroup": 164
},
{
"id": "mp-717",
"created_at": "2022-09-04T14:47:59.476962Z",
"structure_string": "B4 O6\n1.0\n2.334802 -3.937788 0.000000\n2.334802 3.937788 0.000000\n0.000000 0.000000 4.169527\nB O\n4 6\ndirect\n0.492754 0.823558 0.567531 B\n0.507246 0.176442 0.067531 B\n0.176442 0.507246 0.067531 B\n0.823558 0.492754 0.567531 B\n0.740577 0.740577 0.503746 O\n0.259423 0.259423 0.003746 O\n0.582042 0.159765 0.416897 O\n0.417958 0.840235 0.916897 O\n0.840235 0.417958 0.916897 O\n0.159765 0.582042 0.416897 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 3.0157489529776393,
"density_atomic": 0.13043100061426216,
"volume": 76.66888970340796,
"volume_molar": 4.617108457068373,
"formula_full": "B4 O6",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -84.12938683,
"energy_per_atom": -8.412938683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.00738683,
"band_gap": 8.3751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.476000Z",
"spacegroup": 36
},
{
"id": "mp-1228652",
"created_at": "2022-09-04T14:47:27.372383Z",
"structure_string": "B24 O3\n1.0\n5.312744 0.000000 0.000000\n0.000000 5.137897 0.000000\n0.000000 0.311557 7.363072\nB O\n24 3\ndirect\n0.000000 0.878497 0.800350 B\n0.500000 0.374881 0.297250 B\n0.235041 0.633744 0.558323 B\n0.739570 0.145164 0.065337 B\n0.764959 0.633744 0.558323 B\n0.260430 0.145164 0.065337 B\n0.000000 0.145820 0.218702 B\n0.500000 0.617533 0.699393 B\n0.781545 0.352028 0.427176 B\n0.262403 0.862462 0.941312 B\n0.218455 0.352028 0.427176 B\n0.737597 0.862462 0.941312 B\n0.000000 0.341506 0.003933 B\n0.500000 0.828091 0.497102 B\n0.166479 0.170534 0.834326 B\n0.668883 0.663336 0.330329 B\n0.833521 0.170534 0.834326 B\n0.331117 0.663336 0.330329 B\n0.000000 0.670989 0.005076 B\n0.500000 0.157602 0.494961 B\n0.834706 0.840248 0.173412 B\n0.329988 0.324116 0.662320 B\n0.165294 0.840248 0.173412 B\n0.670012 0.324116 0.662320 B\n0.500000 0.741077 0.879942 O\n0.000000 0.757077 0.620707 O\n0.500000 0.259661 0.119514 O\n",
"nsites": 27,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5402560679024533,
"density_atomic": 0.13433848113402574,
"volume": 200.98485387119166,
"volume_molar": 4.482811409779064,
"formula_full": "B24 O3",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -191.44853483,
"energy_per_atom": -7.090686475185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.38753483,
"band_gap": 2.3696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.758000Z",
"spacegroup": 6
},
{
"id": "mp-1346",
"created_at": "2022-09-04T14:45:40.131870Z",
"structure_string": "B12 O2\n1.0\n4.391569 -2.696759 0.000000\n4.391569 2.696759 0.000000\n2.735553 0.000000 4.367510\nB O\n12 2\ndirect\n0.323721 0.798829 0.798829 B\n0.798829 0.798829 0.323721 B\n0.798829 0.323721 0.798829 B\n0.201171 0.676279 0.201171 B\n0.676279 0.201171 0.201171 B\n0.201171 0.201171 0.676279 B\n0.666837 0.997697 0.997697 B\n0.997697 0.997697 0.666837 B\n0.997697 0.666837 0.997697 B\n0.002303 0.333163 0.002303 B\n0.333163 0.002303 0.002303 B\n0.002303 0.002303 0.333163 B\n0.377733 0.377733 0.377733 O\n0.622267 0.622267 0.622267 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5960681020138114,
"density_atomic": 0.13533255603500588,
"volume": 103.44887002931269,
"volume_molar": 4.449883262710474,
"formula_full": "B12 O2",
"formula_reduced": "B6O",
"formula_anonymous": "AB6",
"energy": -101.32243973,
"energy_per_atom": -7.237317123571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.94843973,
"band_gap": 1.8564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.687000Z",
"spacegroup": 166
},
{
"id": "mp-1214764",
"created_at": "2022-09-04T14:41:30.697682Z",
"structure_string": "B4 O12\n1.0\n6.183360 -0.094130 -0.257037\n-1.529743 5.478667 -3.387690\n0.029637 -0.033672 6.761206\nB O\n4 12\ndirect\n0.749658 0.347843 0.077473 B\n0.250342 0.652157 0.922527 B\n0.241878 0.298146 0.251865 B\n0.758122 0.701854 0.748135 B\n0.251627 0.410046 0.792694 O\n0.748373 0.589954 0.207306 O\n0.243284 0.540667 0.384978 O\n0.756716 0.459333 0.615022 O\n0.245051 0.754179 0.158805 O\n0.754949 0.245821 0.841195 O\n0.247116 0.191825 0.016554 O\n0.752884 0.808175 0.983446 O\n0.753557 0.219752 0.183701 O\n0.246443 0.780248 0.816299 O\n0.245446 0.171635 0.361585 O\n0.754554 0.828365 0.638415 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.7177240370200577,
"density_atomic": 0.07035889582816998,
"volume": 227.4055016308825,
"volume_molar": 8.559174627622399,
"formula_full": "B4 O12",
"formula_reduced": "BO3",
"formula_anonymous": "AB3",
"energy": -100.72877152,
"energy_per_atom": -6.29554822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.48477152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.321000Z",
"spacegroup": 2
},
{
"id": "mp-1245270",
"created_at": "2022-09-04T14:41:07.352457Z",
"structure_string": "B40 O60\n1.0\n11.089375 -0.207942 -0.098625\n-0.216740 11.795990 0.064147\n-0.100911 0.065901 10.891196\nB O\n40 60\ndirect\n0.768972 0.497521 0.866927 B\n0.348336 0.766948 0.012814 B\n0.861228 0.346110 0.012412 B\n0.863360 0.307909 0.522591 B\n0.358476 0.166565 0.892586 B\n0.675782 0.813597 0.491100 B\n0.612410 0.611406 0.545711 B\n0.824133 0.841994 0.320786 B\n0.041030 0.468418 0.038654 B\n0.396467 0.521039 0.287532 B\n0.410100 0.115077 0.054490 B\n0.823731 0.166505 0.141200 B\n0.929965 0.953179 0.773900 B\n0.477758 0.035035 0.271030 B\n0.786883 0.629610 0.263842 B\n0.859598 0.029067 0.214325 B\n0.612679 0.682120 0.129889 B\n0.457514 0.794125 0.804931 B\n0.508312 0.331118 0.989266 B\n0.727323 0.019277 0.848318 B\n0.801307 0.567516 0.664754 B\n0.524956 0.365696 0.758018 B\n0.418760 0.508339 0.601630 B\n0.655154 0.249675 0.615792 B\n0.521469 0.098325 0.488974 B\n0.115139 0.056622 0.421603 B\n0.046029 0.312899 0.903440 B\n0.144988 0.667579 0.028122 B\n0.780801 0.425288 0.333486 B\n0.190353 0.553893 0.577707 B\n0.579545 0.411227 0.210118 B\n0.517054 0.915083 0.620078 B\n0.023016 0.773113 0.866835 B\n0.200003 0.238230 0.752010 B\n0.602952 0.657112 0.897651 B\n0.035399 0.909269 0.579891 B\n0.191667 0.124418 0.219499 B\n0.982905 0.701901 0.652358 B\n0.480785 0.836303 0.195592 B\n0.080672 0.236909 0.553667 B\n0.937799 0.120350 0.179529 O\n0.819906 0.536951 0.331430 O\n0.164931 0.048323 0.304048 O\n0.693046 0.590261 0.870124 O\n0.488546 0.587284 0.541200 O\n0.397353 0.836825 0.103781 O\n0.753511 0.875035 0.416476 O\n0.990488 0.980103 0.667865 O\n0.370921 0.790230 0.892105 O\n0.319357 0.213082 0.789161 O\n0.837059 0.498540 0.760706 O\n0.654306 0.700088 0.474418 O\n0.598484 0.284696 0.720341 O\n0.181969 0.253793 0.628932 O\n0.549787 0.718120 0.802646 O\n0.624318 0.019723 0.887718 O\n0.956622 0.871773 0.856851 O\n0.770211 0.419744 0.955833 O\n0.096340 0.956634 0.481122 O\n0.792193 0.259648 0.084696 O\n0.888953 0.926538 0.259079 O\n0.236855 0.188082 0.140733 O\n0.504657 0.482155 0.274114 O\n0.515194 0.389161 0.882329 O\n0.083151 0.575006 0.071578 O\n0.022801 0.695572 0.775496 O\n0.686516 0.543019 0.612200 O\n0.293969 0.508410 0.578704 O\n0.596230 0.184327 0.530100 O\n0.561292 0.676247 0.014654 O\n0.537294 0.367430 0.101684 O\n0.337856 0.068247 0.959412 O\n0.746700 0.072462 0.182671 O\n0.267400 0.681866 0.046079 O\n0.622189 0.867573 0.585775 O\n0.447393 0.220338 0.980097 O\n0.102926 0.411523 0.948030 O\n0.683573 0.382783 0.265755 O\n0.088196 0.591462 0.584840 O\n0.456208 0.427374 0.679010 O\n0.841862 0.352873 0.409240 O\n0.444386 0.871915 0.711120 O\n0.479654 0.012461 0.563476 O\n0.115346 0.239464 0.837688 O\n0.487022 0.921026 0.283192 O\n0.839522 0.733239 0.287734 O\n0.298547 0.559887 0.309648 O\n0.832837 0.021778 0.796901 O\n0.774017 0.278807 0.603369 O\n0.705851 0.616409 0.165720 O\n0.462546 0.085498 0.156515 O\n0.940467 0.420713 0.089967 O\n0.566307 0.755191 0.212917 O\n0.083976 0.757189 0.974408 O\n0.485044 0.107441 0.367338 O\n0.929893 0.284253 0.922266 O\n0.090129 0.161724 0.459351 O\n0.979986 0.295890 0.566137 O\n0.869619 0.654822 0.617990 O\n0.019066 0.795854 0.580582 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.6236642764212115,
"density_atomic": 0.07022340371739186,
"volume": 1424.0266735352438,
"volume_molar": 8.575689074023805,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -831.0019030499999,
"energy_per_atom": -8.3100190305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -789.78190305,
"band_gap": 4.4806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.103000Z",
"spacegroup": 1
},
{
"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-1245212",
"created_at": "2022-09-04T14:48:06.428850Z",
"structure_string": "B40 O60\n1.0\n11.739302 -0.281253 -0.182559\n-0.246406 11.586581 0.364400\n-0.187204 0.348028 10.688508\nB O\n40 60\ndirect\n0.880274 0.622678 0.066435 B\n0.098162 0.620367 0.702899 B\n0.813513 0.223242 0.151674 B\n0.773964 0.447682 0.465897 B\n0.294384 0.367578 0.930779 B\n0.011226 0.957296 0.568033 B\n0.658175 0.758743 0.408929 B\n0.964409 0.041568 0.363635 B\n0.993513 0.462626 0.137288 B\n0.571200 0.597461 0.305205 B\n0.497557 0.171369 0.092729 B\n0.928035 0.822275 0.993251 B\n0.050258 0.041511 0.764131 B\n0.349441 0.781269 0.233689 B\n0.845520 0.888334 0.453858 B\n0.639740 0.132421 0.281114 B\n0.266133 0.581220 0.941115 B\n0.636522 0.671994 0.713164 B\n0.515368 0.373466 0.000946 B\n0.493366 0.749975 0.052434 B\n0.908312 0.590828 0.826847 B\n0.480289 0.102907 0.863302 B\n0.479018 0.521753 0.632046 B\n0.586066 0.356358 0.557504 B\n0.636259 0.147408 0.522085 B\n0.227407 0.932766 0.192243 B\n0.996434 0.280246 0.036706 B\n0.087327 0.698681 0.926429 B\n0.825791 0.483682 0.243111 B\n0.324802 0.655852 0.685899 B\n0.579364 0.560864 0.083531 B\n0.670421 0.084270 0.749725 B\n0.853874 0.001567 0.855776 B\n0.138620 0.197070 0.894686 B\n0.406462 0.731542 0.861243 B\n0.332357 0.125110 0.690310 B\n0.303705 0.129484 0.177979 B\n0.925686 0.534877 0.611282 B\n0.461889 0.717162 0.402501 B\n0.106835 0.086086 0.222319 B\n0.876501 0.745383 0.075331 O\n0.880096 0.489951 0.507006 O\n0.318743 0.010541 0.189350 O\n0.574234 0.480524 0.995714 O\n0.492351 0.414199 0.592142 O\n0.040052 0.573004 0.606920 O\n0.118186 0.969353 0.204864 O\n0.137620 0.105768 0.818332 O\n0.207733 0.657725 0.701524 O\n0.231769 0.270017 0.897678 O\n0.853274 0.594463 0.930297 O\n0.551255 0.785778 0.447824 O\n0.572696 0.128498 0.787584 O\n0.288907 0.168221 0.592910 O\n0.389307 0.748439 0.733472 O\n0.453904 0.807847 0.940850 O\n0.075613 0.964394 0.677282 O\n0.996737 0.574087 0.090271 O\n0.377201 0.079229 0.795355 O\n0.747518 0.192965 0.238504 O\n0.034519 0.037371 0.469898 O\n0.387201 0.204493 0.141989 O\n0.561496 0.527557 0.207824 O\n0.479454 0.098703 0.987672 O\n0.035258 0.795819 0.947478 O\n0.937043 0.057556 0.784311 O\n0.866678 0.544219 0.719007 O\n0.370296 0.565059 0.632333 O\n0.572663 0.242962 0.533865 O\n0.373851 0.618965 0.909809 O\n0.563156 0.279945 0.058157 O\n0.560009 0.107381 0.197796 O\n0.580602 0.677500 0.042498 O\n0.033652 0.633986 0.816763 O\n0.742901 0.031754 0.836630 O\n0.409345 0.367067 0.937621 O\n0.046869 0.377227 0.077446 O\n0.797242 0.562555 0.149909 O\n0.360279 0.763972 0.362627 O\n0.573219 0.583581 0.678214 O\n0.753718 0.446872 0.339691 O\n0.701661 0.752179 0.742351 O\n0.692648 0.091599 0.622156 O\n0.041896 0.204472 0.964916 O\n0.191643 0.666812 0.964288 O\n0.864439 0.974921 0.359314 O\n0.666118 0.669527 0.330081 O\n0.443220 0.758229 0.165901 O\n0.692125 0.412909 0.549078 O\n0.477547 0.602028 0.381552 O\n0.246890 0.818137 0.184638 O\n0.926604 0.424913 0.237442 O\n0.233360 0.466855 0.945126 O\n0.879335 0.923619 0.953885 O\n0.644997 0.104523 0.406541 O\n0.876881 0.252965 0.059894 O\n0.193362 0.166734 0.200535 O\n0.000287 0.113964 0.262813 O\n0.752846 0.816477 0.449761 O\n0.923891 0.874480 0.554073 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 1.5932146141551577,
"density_atomic": 0.06890645725412398,
"volume": 1451.2428005289028,
"volume_molar": 8.739588421721656,
"formula_full": "B40 O60",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -831.64951962,
"energy_per_atom": -8.3164951962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.42951962,
"band_gap": 4.4325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.348000Z",
"spacegroup": 1
}
]
}