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=138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=136",
"results": [
{
"id": "mp-2653",
"created_at": "2022-09-04T14:43:20.378113Z",
"structure_string": "B2 N2\n1.0\n1.276970 -2.211776 0.000000\n1.276970 2.211776 0.000000\n0.000000 0.000000 4.226855\nB N\n2 2\ndirect\n0.333333 0.666667 0.499724 B\n0.666667 0.333333 0.999724 B\n0.333333 0.666667 0.125276 N\n0.666667 0.333333 0.625276 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 3.452005209051759,
"density_atomic": 0.1675293140004671,
"volume": 23.87641842781525,
"volume_molar": 3.5946788154240332,
"formula_full": "B2 N2",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -35.498477030000004,
"energy_per_atom": -8.874619257500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.77647703,
"band_gap": 5.1976,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.335000Z",
"spacegroup": 186
},
{
"id": "mp-644751",
"created_at": "2022-09-04T14:42:50.061954Z",
"structure_string": "B4 N4\n1.0\n2.591464 0.000000 0.000000\n0.000000 4.292049 0.000000\n0.000000 0.000000 4.880089\nB N\n4 4\ndirect\n0.750000 0.092904 0.659587 B\n0.250000 0.592904 0.840413 B\n0.750000 0.407096 0.159587 B\n0.250000 0.907096 0.340413 B\n0.750000 0.393514 0.821130 N\n0.250000 0.606486 0.178870 N\n0.250000 0.893514 0.678870 N\n0.750000 0.106486 0.321130 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 3.036917717318018,
"density_atomic": 0.14738469702306975,
"volume": 54.27971941176349,
"volume_molar": 4.086001383886801,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -69.57665762,
"energy_per_atom": -8.6970822025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.13265762,
"band_gap": 5.7747,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.971000Z",
"spacegroup": 62
},
{
"id": "mp-13151",
"created_at": "2022-09-04T14:40:06.231277Z",
"structure_string": "B4 N4\n1.0\n4.424223 0.000000 0.000000\n0.000000 4.424223 0.000000\n0.000000 0.000000 2.550356\nB N\n4 4\ndirect\n0.174283 0.825717 0.500000 B\n0.325717 0.325717 0.000000 B\n0.674283 0.674283 0.000000 B\n0.825717 0.174283 0.500000 B\n0.812601 0.812601 0.500000 N\n0.312601 0.687399 0.000000 N\n0.687399 0.312601 0.000000 N\n0.187399 0.187399 0.500000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 3.3021423706377253,
"density_atomic": 0.16025631845346372,
"volume": 49.92002859670767,
"volume_molar": 3.7578179869074857,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -70.32118185,
"energy_per_atom": -8.79014773125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.87718185,
"band_gap": 4.7783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.183000Z",
"spacegroup": 136
},
{
"id": "mp-13150",
"created_at": "2022-09-04T14:46:33.496473Z",
"structure_string": "B1 N1\n1.0\n3.732245 -1.255840 0.000000\n3.732245 1.255840 0.000000\n3.309676 0.000000 2.133737\nB N\n1 1\ndirect\n0.999586 0.999586 0.999586 B\n0.332847 0.332847 0.332847 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.060322889647816,
"density_atomic": 0.09998955952241245,
"volume": 20.002088313547418,
"volume_molar": 6.022769565906678,
"formula_full": "B1 N1",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -17.9345718,
"energy_per_atom": -8.9672859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.5735718,
"band_gap": 4.3887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.667000Z",
"spacegroup": 160
},
{
"id": "mp-629015",
"created_at": "2022-09-04T14:47:58.181599Z",
"structure_string": "B2 N2\n1.0\n1.257972 -2.178872 0.000000\n1.257972 2.178872 0.000000\n0.000000 0.000000 7.258253\nB N\n2 2\ndirect\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.071456573253225,
"density_atomic": 0.10052988848015028,
"volume": 39.78916181519294,
"volume_molar": 5.990398329337725,
"formula_full": "B2 N2",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -35.86306476,
"energy_per_atom": -8.96576619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.14106476,
"band_gap": 3.9745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.837000Z",
"spacegroup": 194
},
{
"id": "mp-1245301",
"created_at": "2022-09-04T14:45:41.784701Z",
"structure_string": "B50 N50\n1.0\n10.247612 0.117320 0.332961\n0.119240 10.777202 -0.218489\n0.341820 -0.212229 11.316899\nB N\n50 50\ndirect\n0.734300 0.012981 0.442932 B\n0.969581 0.462884 0.933617 B\n0.340954 0.597537 0.585767 B\n0.326303 0.506462 0.149712 B\n0.793391 0.951685 0.297690 B\n0.636242 0.305011 0.372079 B\n0.875391 0.197351 0.543555 B\n0.614041 0.394369 0.679098 B\n0.072016 0.290553 0.634698 B\n0.690158 0.042832 0.759854 B\n0.298535 0.255566 0.835903 B\n0.473423 0.958878 0.528267 B\n0.005994 0.770151 0.767951 B\n0.337768 0.292374 0.054684 B\n0.319854 0.325183 0.276148 B\n0.063326 0.440516 0.699352 B\n0.198218 0.063008 0.522504 B\n0.360277 0.863351 0.880025 B\n0.351655 0.721804 0.232418 B\n0.302397 0.470478 0.931079 B\n0.319929 0.650115 0.798752 B\n0.992627 0.743026 0.227547 B\n0.342731 0.544031 0.369632 B\n0.278431 0.130404 0.398020 B\n0.370056 0.819766 0.661137 B\n0.331934 0.685590 0.015650 B\n0.883518 0.332864 0.337238 B\n0.826489 0.979759 0.153758 B\n0.360745 0.079860 0.964513 B\n0.953215 0.805023 0.003134 B\n0.971320 0.644148 0.575665 B\n0.965224 0.598404 0.123820 B\n0.392126 0.934719 0.315132 B\n0.913125 0.577471 0.371445 B\n0.921568 0.809095 0.436812 B\n0.025285 0.861494 0.559809 B\n0.935294 0.428165 0.524235 B\n0.216203 0.462803 0.739543 B\n0.771489 0.133926 0.278830 B\n0.175986 0.160357 0.657540 B\n0.360808 0.114264 0.186016 B\n0.069284 0.887840 0.410947 B\n0.833812 0.406360 0.782145 B\n0.460570 0.407923 0.504859 B\n0.678081 0.064019 0.614247 B\n0.387781 0.761666 0.445032 B\n0.365412 0.899808 0.098209 B\n0.356564 0.041916 0.743345 B\n0.115666 0.271845 0.338584 B\n0.801352 0.968222 0.944834 B\n0.430335 0.886995 0.424475 N\n0.988568 0.015765 0.729551 N\n0.989098 0.516075 0.606153 N\n0.645522 0.643759 0.273891 N\n0.358887 0.065757 0.305828 N\n0.812124 0.109715 0.160614 N\n0.323862 0.459046 0.268628 N\n0.294199 0.567295 0.701311 N\n0.352800 0.816283 0.997742 N\n0.809543 0.896948 0.404761 N\n0.349970 0.778803 0.779809 N\n0.373949 0.726340 0.565627 N\n0.370236 0.995109 0.861452 N\n0.646929 0.717413 0.207656 N\n0.957223 0.292695 0.559907 N\n0.761551 0.262332 0.334344 N\n0.989759 0.733530 0.099230 N\n0.118966 0.953803 0.510573 N\n0.517232 0.336703 0.401991 N\n0.721403 0.390090 0.741910 N\n0.242086 0.260741 0.373915 N\n0.269149 0.387969 0.832950 N\n0.072227 0.082304 0.714471 N\n0.370882 0.031836 0.082189 N\n0.966843 0.497758 0.043303 N\n0.293837 0.164605 0.734703 N\n0.947188 0.617154 0.253783 N\n0.984158 0.778218 0.880398 N\n0.347893 0.244889 0.171693 N\n0.958821 0.422692 0.816690 N\n0.332577 0.638446 0.133320 N\n0.322740 0.423769 0.046084 N\n0.887391 0.451730 0.410335 N\n0.311337 0.603228 0.916248 N\n0.339938 0.210610 0.949476 N\n0.371510 0.852068 0.215035 N\n0.729378 0.010830 0.860536 N\n0.864263 0.917588 0.033387 N\n0.037350 0.831426 0.311565 N\n0.916840 0.675007 0.465355 N\n0.626019 0.268021 0.076845 N\n0.602384 0.013094 0.524786 N\n0.515504 0.395395 0.615844 N\n0.391405 0.953501 0.640410 N\n0.013702 0.761438 0.643599 N\n0.795225 0.102129 0.542031 N\n0.002519 0.274159 0.295461 N\n0.671564 0.297506 0.991154 N\n0.352721 0.676690 0.350276 N\n0.360825 0.503766 0.488441 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.651114895271283,
"density_atomic": 0.08013028051505577,
"volume": 1247.9676766039884,
"volume_molar": 7.515437012439377,
"formula_full": "B50 N50",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -834.7971491999999,
"energy_per_atom": -8.347971492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -816.7471491999999,
"band_gap": 0.8285,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.841000Z",
"spacegroup": 1
},
{
"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-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-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-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-306",
"created_at": "2022-09-04T14:42:40.234483Z",
"structure_string": "B6 O9\n1.0\n2.201288 -3.812742 0.000000\n2.201288 3.812742 0.000000\n0.000000 0.000000 8.815268\nB O\n6 9\ndirect\n0.782149 0.597246 0.775907 B\n0.815098 0.217851 0.442574 B\n0.402754 0.184902 0.109241 B\n0.217851 0.815098 0.557426 B\n0.597246 0.782149 0.224093 B\n0.184902 0.402754 0.890759 B\n0.124633 0.533824 0.462426 O\n0.466176 0.590809 0.795760 O\n0.409191 0.875367 0.129093 O\n0.000000 0.821068 0.666667 O\n0.821068 0.000000 0.333333 O\n0.178932 0.178932 0.000000 O\n0.533824 0.124633 0.537574 O\n0.590809 0.466176 0.204240 O\n0.875367 0.409191 0.870907 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.343828432606951,
"density_atomic": 0.10137046965770731,
"volume": 147.97208743976194,
"volume_molar": 5.94072492742183,
"formula_full": "B6 O9",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
"energy": -126.57884432,
"energy_per_atom": -8.438589621333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.39584432,
"band_gap": 6.3017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.872000Z",
"spacegroup": 152
},
{
"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
}
]
}