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=-density_atomic&page=18",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=16",
"results": [
{
"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-758800",
"created_at": "2022-09-04T14:45:38.407651Z",
"structure_string": "B84 O11\n1.0\n7.395700 0.000000 0.000000\n-3.328386 8.146086 0.000000\n-0.251907 -1.394888 11.721530\nB O\n84 11\ndirect\n0.090904 0.852528 0.950894 B\n0.225500 0.567672 0.989809 B\n0.430451 0.728997 0.949292 B\n0.848175 0.837288 0.898586 B\n0.194155 0.716635 0.904541 B\n0.436590 0.526228 0.950766 B\n0.234698 0.068859 0.983847 B\n0.543776 0.653677 0.837173 B\n0.197175 0.381612 0.904053 B\n0.472548 0.948645 0.756911 B\n0.098623 0.194578 0.954852 B\n0.386609 0.764856 0.808932 B\n0.051817 0.501640 0.874693 B\n0.390412 0.431452 0.808435 B\n0.661474 0.995886 0.663117 B\n0.855778 0.049177 0.903694 B\n0.147985 0.621620 0.762420 B\n0.505393 0.135734 0.844392 B\n0.709396 0.296353 0.805378 B\n0.791374 0.715512 0.714713 B\n0.998580 0.871744 0.665850 B\n0.061166 0.004184 0.867684 B\n0.356253 0.579088 0.724130 B\n0.150814 0.417403 0.763713 B\n0.416841 0.977924 0.610424 B\n0.475562 0.285447 0.758956 B\n0.764365 0.859758 0.621301 B\n0.007092 0.670366 0.669949 B\n0.712055 0.092212 0.807147 B\n0.806653 0.211369 0.694718 B\n0.112877 0.796655 0.553752 B\n0.767709 0.526168 0.623845 B\n0.666073 0.333162 0.664764 B\n0.957444 0.909144 0.524706 B\n0.333059 0.071189 0.728226 B\n0.625231 0.646452 0.592119 B\n0.961916 0.575427 0.526306 B\n0.425723 0.189571 0.615134 B\n0.717718 0.764701 0.478671 B\n0.080225 0.281900 0.558878 B\n0.357261 0.856827 0.430670 B\n0.283578 0.441541 0.518497 B\n0.631984 0.145598 0.579210 B\n0.925662 0.722181 0.441397 B\n0.722939 0.561346 0.481687 B\n0.049402 0.430497 0.472812 B\n0.286505 0.238200 0.521161 B\n0.568936 0.808904 0.387196 B\n0.380465 0.355666 0.407917 B\n0.663173 0.925902 0.270746 B\n0.049268 0.095757 0.474251 B\n0.331981 0.667952 0.339232 B\n0.238746 0.475205 0.375853 B\n0.190150 0.786940 0.307163 B\n0.907821 0.216505 0.443376 B\n0.239465 0.142754 0.377983 B\n0.521285 0.712587 0.242965 B\n0.282757 0.903442 0.192292 B\n0.002260 0.333999 0.328078 B\n0.645222 0.420592 0.276016 B\n0.564537 0.011276 0.380923 B\n0.937110 0.995051 0.132443 B\n0.848299 0.582010 0.236075 B\n0.214676 0.286459 0.283809 B\n0.491097 0.860871 0.155405 B\n0.287712 0.701284 0.196052 B\n0.006306 0.130979 0.332475 B\n0.330762 0.999489 0.336031 B\n0.608196 0.567597 0.192159 B\n0.852996 0.378063 0.237735 B\n0.141722 0.949168 0.096162 B\n0.947076 0.497624 0.125323 B\n0.899931 0.804709 0.044995 B\n0.612480 0.233497 0.191762 B\n0.520551 0.046189 0.240079 B\n0.801626 0.617992 0.096054 B\n0.455519 0.345592 0.163737 B\n0.763871 0.930215 0.016286 B\n0.804747 0.282513 0.095823 B\n0.562326 0.473150 0.049633 B\n0.150496 0.161506 0.100976 B\n0.773324 0.431614 0.010627 B\n0.568277 0.269916 0.051046 B\n0.907909 0.146809 0.049055 B\n0.445304 0.135188 0.963795 O\n0.836968 0.432561 0.891352 O\n0.020658 0.281657 0.677880 O\n0.123871 0.007061 0.749818 O\n0.411675 0.578019 0.604327 O\n0.977545 0.717615 0.321671 O\n0.593656 0.425019 0.395918 O\n0.695753 0.148927 0.461779 O\n0.874826 0.993299 0.250752 O\n0.161538 0.565344 0.109285 O\n0.553145 0.862940 0.036710 O\n",
"nsites": 95,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.549252372295334,
"density_atomic": 0.1345274856102314,
"volume": 706.1753928505361,
"volume_molar": 4.476513281046554,
"formula_full": "B84 O11",
"formula_reduced": "B84O11",
"formula_anonymous": "A11B84",
"energy": -675.63466584,
"energy_per_atom": -7.111943850947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.07766584,
"band_gap": 2.5780000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.522000Z",
"spacegroup": 1
},
{
"id": "mp-1228685",
"created_at": "2022-09-04T14:43:15.247252Z",
"structure_string": "B24 O3\n1.0\n2.658857 4.398726 0.000000\n-2.658857 4.398726 0.000000\n0.000000 3.161889 8.581936\nB O\n24 3\ndirect\n0.168308 0.500006 0.502804 B\n0.661929 0.000833 0.996375 B\n0.334025 0.334025 0.670083 B\n0.832133 0.832133 0.165515 B\n0.500006 0.168308 0.502804 B\n0.000833 0.661929 0.996375 B\n0.336580 0.996935 0.991987 B\n0.834850 0.504126 0.508126 B\n0.165278 0.165278 0.827168 B\n0.670721 0.670721 0.336749 B\n0.996935 0.336580 0.991987 B\n0.504126 0.834850 0.508126 B\n0.755332 0.316461 0.889145 B\n0.279473 0.803858 0.401757 B\n0.536950 0.536950 0.683830 B\n0.040490 0.040490 0.158353 B\n0.316461 0.755332 0.889145 B\n0.803858 0.279473 0.401757 B\n0.722152 0.201542 0.604956 B\n0.225752 0.696191 0.096125 B\n0.959349 0.959349 0.835874 B\n0.462530 0.462530 0.339040 B\n0.201542 0.722152 0.604956 B\n0.696191 0.225752 0.096125 B\n0.070818 0.070818 0.309836 O\n0.927044 0.927044 0.690451 O\n0.433834 0.433834 0.188052 O\n",
"nsites": 27,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.543335597986554,
"density_atomic": 0.13450133849290852,
"volume": 200.74149672067057,
"volume_molar": 4.477383517129469,
"formula_full": "B24 O3",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -191.46432909,
"energy_per_atom": -7.091271447777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.40332909,
"band_gap": 2.2645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.295000Z",
"spacegroup": 8
},
{
"id": "mp-27710",
"created_at": "2022-09-04T14:39:23.038564Z",
"structure_string": "Cr1 B4\n1.0\n-1.426493 2.374709 2.744175\n1.426493 -2.374709 2.744175\n1.426493 2.374709 -2.744175\nCr B\n1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.537472 0.342198 0.195274 B\n0.146924 0.342198 0.804726 B\n0.853076 0.657802 0.195274 B\n0.462528 0.657802 0.804726 B\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Cr",
"B"
],
"chemical_system": "B-Cr",
"density": 4.253212703060286,
"density_atomic": 0.13446775879540543,
"volume": 37.18363453656999,
"volume_molar": 4.478501622952437,
"formula_full": "Cr1 B4",
"formula_reduced": "CrB4",
"formula_anonymous": "AB4",
"energy": -37.8857533,
"energy_per_atom": -7.577150659999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.8857533,
"band_gap": 0.1306000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.365000Z",
"spacegroup": 71
},
{
"id": "mp-530033",
"created_at": "2022-09-04T14:46:05.161271Z",
"structure_string": "B48 O6\n1.0\n5.318777 0.000000 0.000000\n0.000000 7.358557 0.000000\n0.000000 0.429325 10.262989\nB O\n48 6\ndirect\n0.416106 0.083163 0.209670 B\n0.469242 0.676319 0.300825 B\n0.484735 0.809036 0.441289 B\n0.919336 0.580678 0.456578 B\n0.580664 0.580678 0.456578 B\n0.419336 0.419322 0.543422 B\n0.750000 0.748790 0.538703 B\n0.969242 0.323681 0.699175 B\n0.530758 0.323681 0.699175 B\n0.419612 0.088275 0.713896 B\n0.250000 0.257155 0.796484 B\n0.489932 0.685376 0.801544 B\n0.750000 0.530922 0.800940 B\n0.750000 0.950444 0.936508 B\n0.488254 0.808394 0.943180 B\n0.914935 0.575791 0.954453 B\n0.585065 0.575791 0.954453 B\n0.414935 0.424209 0.045547 B\n0.511746 0.191606 0.056820 B\n0.988254 0.191606 0.056820 B\n0.250000 0.049556 0.063492 B\n0.750000 0.743617 0.039057 B\n0.750000 0.742845 0.203516 B\n0.989932 0.314624 0.198456 B\n0.510068 0.314624 0.198456 B\n0.083894 0.083163 0.209670 B\n0.580388 0.911725 0.286104 B\n0.919612 0.911725 0.286104 B\n0.030758 0.676319 0.300825 B\n0.250000 0.251692 0.296380 B\n0.750000 0.545878 0.312785 B\n0.750000 0.949555 0.433014 B\n0.015265 0.809036 0.441289 B\n0.080664 0.419322 0.543422 B\n0.515265 0.190964 0.558711 B\n0.984735 0.190964 0.558711 B\n0.250000 0.050445 0.566986 B\n0.250000 0.454122 0.687215 B\n0.750000 0.748308 0.703620 B\n0.080388 0.088275 0.713896 B\n0.583894 0.916837 0.790330 B\n0.916106 0.916837 0.790330 B\n0.010068 0.685376 0.801544 B\n0.250000 0.256383 0.960943 B\n0.011746 0.808394 0.943180 B\n0.085065 0.424209 0.045547 B\n0.250000 0.469078 0.199060 B\n0.250000 0.251210 0.461297 B\n0.250000 0.872042 0.502875 O\n0.250000 0.632619 0.743490 O\n0.750000 0.131204 0.996738 O\n0.250000 0.868796 0.003262 O\n0.750000 0.367381 0.256510 O\n0.750000 0.127958 0.497125 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.5420993507412026,
"density_atomic": 0.13443596099835392,
"volume": 401.6782384637485,
"volume_molar": 4.479560911588036,
"formula_full": "B48 O6",
"formula_reduced": "B8O",
"formula_anonymous": "AB8",
"energy": -382.92362882,
"energy_per_atom": -7.091178311481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.80162882,
"band_gap": 2.4459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.021000Z",
"spacegroup": 11
},
{
"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-1105968",
"created_at": "2022-09-04T14:42:24.349445Z",
"structure_string": "B2 H12 N2\n1.0\n3.020034 -3.257424 0.000000\n3.020034 3.257424 0.000000\n0.000000 0.000000 6.055618\nB H N\n2 12 2\ndirect\n0.152619 0.847381 0.709394 B\n0.847381 0.152619 0.209394 B\n0.186396 0.813604 0.066705 H\n0.813604 0.186396 0.566705 H\n0.512595 0.762180 0.948276 H\n0.237820 0.487404 0.948276 H\n0.487405 0.237820 0.448276 H\n0.762180 0.512595 0.448276 H\n0.266981 0.733019 0.549846 H\n0.733019 0.266981 0.049846 H\n0.209703 0.121662 0.709485 H\n0.878338 0.790297 0.709485 H\n0.790297 0.878338 0.209485 H\n0.121662 0.209703 0.209485 H\n0.283387 0.716613 0.931633 N\n0.716613 0.283387 0.431633 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.8603508010482238,
"density_atomic": 0.1342905311571272,
"volume": 119.14466241316102,
"volume_molar": 4.484412049092105,
"formula_full": "B2 H12 N2",
"formula_reduced": "BH6N",
"formula_anonymous": "ABC6",
"energy": -75.83906044,
"energy_per_atom": -4.7399412775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.11706044,
"band_gap": 6.0173000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.696000Z",
"spacegroup": 36
},
{
"id": "mp-558226",
"created_at": "2022-09-04T14:39:14.297907Z",
"structure_string": "H24 O12\n1.0\n3.967512 0.000000 0.000000\n0.000000 8.121387 0.000000\n0.000000 0.000000 8.320159\nH O\n24 12\ndirect\n0.148286 0.076134 0.596870 H\n0.513879 0.547294 0.156405 H\n0.385880 0.660799 0.663087 H\n0.066013 0.219514 0.477640 H\n0.337609 0.224167 0.965739 H\n0.772424 0.088368 0.216144 H\n0.662391 0.724167 0.534261 H\n0.986121 0.452706 0.656405 H\n0.227576 0.588368 0.283856 H\n0.614120 0.160799 0.836913 H\n0.885880 0.839201 0.336913 H\n0.486121 0.047294 0.343595 H\n0.933987 0.719514 0.022360 H\n0.648286 0.423866 0.403130 H\n0.272424 0.411632 0.783856 H\n0.433987 0.780486 0.977640 H\n0.114120 0.339201 0.163087 H\n0.727576 0.911632 0.716144 H\n0.351714 0.923866 0.096870 H\n0.566013 0.280486 0.522360 H\n0.837609 0.275833 0.034261 H\n0.013879 0.952706 0.843595 H\n0.162391 0.775833 0.465739 H\n0.851714 0.576134 0.903130 H\n0.626019 0.997912 0.257099 O\n0.126019 0.502088 0.742901 O\n0.873981 0.002088 0.757099 O\n0.755195 0.638113 0.995297 O\n0.018231 0.239344 0.110730 O\n0.744805 0.361887 0.495297 O\n0.518231 0.260656 0.889270 O\n0.373981 0.497912 0.242901 O\n0.981769 0.739344 0.389270 O\n0.244805 0.138113 0.504703 O\n0.481769 0.760656 0.610730 O\n0.255195 0.861887 0.004703 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3390329970071573,
"density_atomic": 0.13428342817400205,
"volume": 268.0896704048384,
"volume_molar": 4.484649254110953,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.7435884,
"energy_per_atom": -5.159544122222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.4995884,
"band_gap": 5.4567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.257000Z",
"spacegroup": 19
},
{
"id": "mp-557082",
"created_at": "2022-09-04T14:42:59.060785Z",
"structure_string": "H24 O12\n1.0\n3.965586 0.000000 0.000000\n0.000000 8.192032 0.000000\n0.000000 0.134908 8.260544\nH O\n24 12\ndirect\n0.607781 0.301336 0.159532 H\n0.688861 0.530768 0.977742 H\n0.055873 0.970386 0.476069 H\n0.962871 0.527480 0.466918 H\n0.983067 0.824243 0.594801 H\n0.016495 0.096642 0.168469 H\n0.107781 0.698664 0.840468 H\n0.766547 0.673087 0.096118 H\n0.516495 0.903358 0.831531 H\n0.266547 0.326913 0.903882 H\n0.858102 0.155747 0.791424 H\n0.640849 0.800158 0.340901 H\n0.188861 0.469232 0.022258 H\n0.462871 0.472520 0.533082 H\n0.358102 0.844253 0.208576 H\n0.239345 0.593671 0.336923 H\n0.555873 0.029614 0.523931 H\n0.438298 0.023203 0.971777 H\n0.140849 0.199842 0.659099 H\n0.895751 0.344576 0.286602 H\n0.483067 0.175757 0.405199 H\n0.739345 0.406329 0.663077 H\n0.395751 0.655424 0.713398 H\n0.938298 0.976797 0.028223 H\n0.377272 0.111972 0.496173 O\n0.617857 0.996848 0.891040 O\n0.117857 0.003152 0.108960 O\n0.877272 0.888028 0.503827 O\n0.643222 0.505811 0.611891 O\n0.368845 0.389964 0.995354 O\n0.000816 0.246334 0.748264 O\n0.868845 0.610036 0.004646 O\n0.500816 0.753666 0.251736 O\n0.750042 0.254245 0.247802 O\n0.250042 0.745755 0.752198 O\n0.143222 0.494189 0.388109 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3377153125981216,
"density_atomic": 0.1341512856651227,
"volume": 268.3537457096429,
"volume_molar": 4.489066750379766,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.70266816,
"energy_per_atom": -5.158407448888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.45866816,
"band_gap": 5.6674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.040000Z",
"spacegroup": 4
},
{
"id": "mp-626654",
"created_at": "2022-09-04T14:42:25.615820Z",
"structure_string": "Al8 H24 O24\n1.0\n5.124014 0.000000 0.000000\n-0.080692 8.755947 0.000000\n-0.209240 -0.891988 9.306631\nAl H O\n8 24 24\ndirect\n0.055915 0.189573 0.478150 Al\n0.442933 0.692564 0.514830 Al\n0.472275 0.824365 0.006641 Al\n0.035928 0.324019 0.999282 Al\n0.996588 0.857146 0.511820 Al\n0.510177 0.356730 0.481874 Al\n0.514870 0.155462 0.999590 Al\n0.980795 0.658153 0.002043 Al\n0.190266 0.491085 0.350411 H\n0.334825 0.008723 0.612901 H\n0.700319 0.468145 0.128375 H\n0.830516 0.962519 0.901323 H\n0.834921 0.557298 0.608397 H\n0.678723 0.026670 0.379666 H\n0.303221 0.521063 0.868409 H\n0.367853 0.039492 0.217201 H\n0.866098 0.894591 0.179852 H\n0.632542 0.397441 0.880444 H\n0.663094 0.878881 0.708733 H\n0.811477 0.294538 0.286828 H\n0.167543 0.117567 0.793057 H\n0.357504 0.599644 0.159184 H\n0.841811 0.589643 0.363843 H\n0.764456 0.732346 0.275525 H\n0.666950 0.100913 0.612163 H\n0.726608 0.247483 0.727221 H\n0.336143 0.289042 0.209899 H\n0.162538 0.770387 0.787080 H\n0.188013 0.375727 0.699248 H\n0.269763 0.783575 0.290582 H\n0.650119 0.635702 0.797333 H\n0.942262 0.106293 0.142261 H\n0.369237 0.517682 0.381506 O\n0.150558 0.036751 0.609823 O\n0.883286 0.493222 0.112749 O\n0.640178 0.972141 0.892648 O\n0.644365 0.538763 0.604367 O\n0.867998 0.011907 0.386337 O\n0.126225 0.487780 0.887613 O\n0.375310 0.007447 0.113071 O\n0.342938 0.199384 0.370409 O\n0.154133 0.719756 0.620171 O\n0.787395 0.803211 0.126669 O\n0.709919 0.295976 0.882462 O\n0.662374 0.864101 0.602957 O\n0.835352 0.335038 0.388608 O\n0.209890 0.171245 0.888181 O\n0.287852 0.691863 0.121962 O\n0.786329 0.697136 0.377268 O\n0.720426 0.209455 0.616571 O\n0.352722 0.321628 0.109519 O\n0.157575 0.800664 0.897332 O\n0.218151 0.345207 0.597851 O\n0.290307 0.826691 0.391791 O\n0.649876 0.652686 0.902909 O\n0.839964 0.189636 0.108380 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.48169024693976,
"density_atomic": 0.13411646576427563,
"volume": 417.54753736521906,
"volume_molar": 4.4902322214369805,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -341.73843416,
"energy_per_atom": -6.102472038571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.25043416,
"band_gap": 4.2797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.743000Z",
"spacegroup": 1
},
{
"id": "mp-1182717",
"created_at": "2022-09-04T14:42:13.148162Z",
"structure_string": "Be12 H24 O24\n1.0\n10.806457 0.000000 -1.387767\n0.000000 4.776831 0.000000\n0.255015 0.000000 8.636746\nBe H O\n12 24 24\ndirect\n0.677209 0.074847 0.592090 Be\n0.322791 0.574847 0.407910 Be\n0.686230 0.582512 0.783499 Be\n0.313770 0.082512 0.216501 Be\n0.677459 0.873427 0.079960 Be\n0.322541 0.373427 0.920040 Be\n0.302014 0.811535 0.714527 Be\n0.697986 0.311535 0.285473 Be\n0.087758 0.717421 0.535884 Be\n0.912242 0.217421 0.464116 Be\n0.919385 0.734627 0.977247 Be\n0.080615 0.234627 0.022753 Be\n0.652550 0.626398 0.537519 H\n0.347450 0.126398 0.462481 H\n0.358154 0.839805 0.961778 H\n0.641846 0.339805 0.038222 H\n0.378054 0.362808 0.675387 H\n0.621946 0.862808 0.324613 H\n0.681154 0.134932 0.832001 H\n0.318846 0.634932 0.167999 H\n0.863766 0.031026 0.687195 H\n0.136234 0.531026 0.312805 H\n0.474081 0.715611 0.594702 H\n0.525919 0.215611 0.405298 H\n0.049838 0.330635 0.644318 H\n0.950162 0.830635 0.355682 H\n0.878456 0.556048 0.734944 H\n0.121544 0.056048 0.265056 H\n0.151000 0.534035 0.841589 H\n0.849000 0.034035 0.158411 H\n0.482655 0.196079 0.770652 H\n0.517345 0.696079 0.229348 H\n0.065525 0.921733 0.839763 H\n0.934475 0.421733 0.160237 H\n0.527108 0.700153 0.911672 H\n0.472892 0.200153 0.088328 H\n0.627626 0.745899 0.620616 O\n0.372374 0.245899 0.379384 O\n0.635490 0.246608 0.750747 O\n0.364510 0.746608 0.249253 O\n0.617784 0.189958 0.422215 O\n0.382216 0.689958 0.577785 O\n0.818971 0.091415 0.589828 O\n0.181029 0.591415 0.410172 O\n0.619209 0.701030 0.931930 O\n0.380792 0.201030 0.068070 O\n0.830163 0.617859 0.819574 O\n0.169837 0.117859 0.180425 O\n0.626960 0.195348 0.115439 O\n0.373040 0.695348 0.884561 O\n0.820042 0.879014 0.087324 O\n0.179958 0.379014 0.912676 O\n0.611399 0.710191 0.244251 O\n0.388601 0.210191 0.755749 O\n0.996186 0.448920 0.574478 O\n0.003814 0.948920 0.425522 O\n0.012502 0.974646 0.922827 O\n0.987498 0.474646 0.077173 O\n0.165616 0.817481 0.690606 O\n0.834384 0.317481 0.309394 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Be",
"H",
"O"
],
"chemical_system": "Be-H-O",
"density": 1.9158125193307167,
"density_atomic": 0.13407081214947583,
"volume": 447.5247001047914,
"volume_molar": 4.491761229346401,
"formula_full": "Be12 H24 O24",
"formula_reduced": "Be(HO)2",
"formula_anonymous": "AB2C2",
"energy": -360.90448841,
"energy_per_atom": -6.015074806833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.41648841,
"band_gap": 4.0122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.095000Z",
"spacegroup": 4
},
{
"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
}
]
}