HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12160",
"results": [
{
"id": "mp-32667",
"created_at": "2022-09-04T14:45:42.385290Z",
"structure_string": "Si6 O12\n1.0\n4.127393 0.000000 0.000000\n0.000000 5.075276 0.000000\n0.000000 1.414967 6.811266\nSi O\n6 12\ndirect\n0.997049 0.199617 0.334581 Si\n0.000000 0.000000 0.000000 Si\n0.502951 0.699617 0.334581 Si\n0.500000 0.500000 0.000000 Si\n0.497049 0.300383 0.665419 Si\n0.002951 0.800383 0.665419 Si\n0.786611 0.765794 0.889267 O\n0.771771 0.959745 0.222230 O\n0.767912 0.101412 0.554050 O\n0.732088 0.601412 0.554050 O\n0.728229 0.459745 0.222230 O\n0.713389 0.265794 0.889267 O\n0.286611 0.734206 0.110733 O\n0.271771 0.540255 0.777770 O\n0.267912 0.398588 0.445950 O\n0.232088 0.898588 0.445950 O\n0.228229 0.040255 0.777770 O\n0.213389 0.234206 0.110733 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 4.195638139760743,
"density_atomic": 0.12615636762546314,
"volume": 142.68007504336956,
"volume_molar": 4.77355275310297,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -146.39459022,
"energy_per_atom": -8.13303279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.15059022,
"band_gap": 5.3845,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.483000Z",
"spacegroup": 14
},
{
"id": "mp-978275",
"created_at": "2022-09-04T14:39:39.828304Z",
"structure_string": "Mg4 B28\n1.0\n-2.986994 4.056057 5.233695\n2.986994 -4.056057 5.233695\n2.986994 4.056057 -5.233695\nMg B\n4 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.386153 0.250000 0.136153 Mg\n0.613847 0.750000 0.863847 Mg\n0.243992 0.359055 0.884937 B\n0.377484 0.675706 0.208879 B\n0.377484 0.168605 0.701778 B\n0.758618 0.082228 0.676390 B\n0.358204 0.833926 0.524278 B\n0.599666 0.781022 0.507772 B\n0.599666 0.091894 0.818644 B\n0.905838 0.582228 0.323610 B\n0.025882 0.140945 0.884937 B\n0.190351 0.666074 0.524278 B\n0.033173 0.331395 0.208879 B\n0.033173 0.824294 0.701778 B\n0.773250 0.281022 0.181356 B\n0.773250 0.591894 0.492228 B\n0.226750 0.408106 0.507772 B\n0.226750 0.718978 0.818644 B\n0.966827 0.175706 0.298222 B\n0.966827 0.668605 0.791121 B\n0.809649 0.333926 0.475722 B\n0.974118 0.859055 0.115063 B\n0.094162 0.417772 0.676390 B\n0.400334 0.908106 0.181356 B\n0.400334 0.218978 0.492228 B\n0.641796 0.166074 0.475722 B\n0.241382 0.917772 0.323610 B\n0.622516 0.831395 0.298222 B\n0.622516 0.324294 0.791121 B\n0.756008 0.640945 0.115063 B\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Mg",
"B"
],
"chemical_system": "B-Mg",
"density": 2.618328347413052,
"density_atomic": 0.12616624487982753,
"volume": 253.63360881890225,
"volume_molar": 4.773179043044396,
"formula_full": "Mg4 B28",
"formula_reduced": "MgB7",
"formula_anonymous": "AB7",
"energy": -197.60234685,
"energy_per_atom": -6.1750733390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.60234685,
"band_gap": 1.4592,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.689000Z",
"spacegroup": 74
},
{
"id": "mp-1191380",
"created_at": "2022-09-04T14:48:06.617387Z",
"structure_string": "Fe4 B16 O28\n1.0\n5.457298 3.318939 -0.000038\n-5.466507 3.334029 -5.233460\n-5.466515 3.333954 5.233381\nFe B O\n4 16 28\ndirect\n0.223504 0.486521 0.736327 Fe\n0.776448 0.513466 0.263761 Fe\n0.220961 0.985537 0.235779 Fe\n0.778889 0.014496 0.764306 Fe\n0.295057 0.102537 0.602506 B\n0.294961 0.602653 0.103028 B\n0.294834 0.352630 0.352407 B\n0.295161 0.852884 0.852792 B\n0.705025 0.897431 0.397504 B\n0.704999 0.397352 0.896975 B\n0.704853 0.147112 0.147199 B\n0.705126 0.647336 0.647565 B\n0.082942 0.784958 0.535243 B\n0.082700 0.285211 0.034866 B\n0.680712 0.333767 0.583744 B\n0.680330 0.833775 0.083856 B\n0.917134 0.215047 0.464784 B\n0.917370 0.714831 0.965145 B\n0.319255 0.666246 0.416223 B\n0.319585 0.166162 0.916121 B\n0.909172 0.329211 0.578806 O\n0.908830 0.828963 0.079402 O\n0.090850 0.670880 0.421130 O\n0.091111 0.171109 0.920579 O\n0.190760 0.252925 0.502768 O\n0.190860 0.753037 0.003211 O\n0.243905 0.029636 0.779582 O\n0.243827 0.529579 0.279642 O\n0.809243 0.747050 0.497215 O\n0.809086 0.246925 0.996747 O\n0.756240 0.970384 0.220443 O\n0.756151 0.470419 0.720353 O\n0.190654 0.964362 0.487869 O\n0.190533 0.464855 0.987710 O\n0.548511 0.166644 0.643241 O\n0.548596 0.666847 0.143576 O\n0.190706 0.737761 0.714948 O\n0.190491 0.237801 0.214218 O\n0.548479 0.393300 0.416759 O\n0.548596 0.893477 0.916786 O\n0.809378 0.035587 0.512163 O\n0.809419 0.535160 0.012301 O\n0.451610 0.833397 0.356704 O\n0.451398 0.333136 0.856447 O\n0.809314 0.262218 0.285053 O\n0.809502 0.762197 0.785711 O\n0.451491 0.606718 0.583235 O\n0.451445 0.106469 0.083273 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 3.68632959578157,
"density_atomic": 0.12620290454578761,
"volume": 380.33989924998235,
"volume_molar": 4.771792520682525,
"formula_full": "Fe4 B16 O28",
"formula_reduced": "FeB4O7",
"formula_anonymous": "AB4C7",
"energy": -403.80699731,
"energy_per_atom": -8.412645777291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.54699731,
"band_gap": 2.6798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.695000Z",
"spacegroup": 63
},
{
"id": "mp-2315",
"created_at": "2022-09-04T14:46:37.340626Z",
"structure_string": "Na2 B30\n1.0\n-2.923688 4.208263 5.150439\n2.923688 -4.208263 5.150439\n2.923688 4.208263 -5.150439\nNa B\n2 30\ndirect\n0.911218 0.250000 0.661218 Na\n0.088782 0.750000 0.338782 Na\n0.503004 0.250000 0.253004 B\n0.496996 0.750000 0.746996 B\n0.551776 0.398777 0.153000 B\n0.448224 0.601223 0.847000 B\n0.254223 0.101223 0.153000 B\n0.745777 0.898777 0.847000 B\n0.288903 0.335196 0.953706 B\n0.711097 0.664804 0.046294 B\n0.118510 0.164804 0.953706 B\n0.881490 0.835196 0.046294 B\n0.748531 0.354710 0.393820 B\n0.251469 0.645289 0.606180 B\n0.539110 0.145289 0.393820 B\n0.460890 0.854710 0.606180 B\n0.286731 0.612791 0.995281 B\n0.713269 0.708550 0.326060 B\n0.882490 0.887209 0.673940 B\n0.117510 0.791450 0.004719 B\n0.713269 0.387209 0.004719 B\n0.286731 0.291450 0.673940 B\n0.117510 0.112791 0.326060 B\n0.882490 0.208550 0.995281 B\n0.455647 0.666593 0.284351 B\n0.544353 0.828704 0.210946 B\n0.117757 0.833407 0.789054 B\n0.882243 0.671296 0.715649 B\n0.544353 0.333407 0.715649 B\n0.455647 0.171296 0.789054 B\n0.882243 0.166593 0.210946 B\n0.117757 0.328704 0.284351 B\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Na",
"B"
],
"chemical_system": "B-Na",
"density": 2.4259165548678174,
"density_atomic": 0.12624431789501797,
"volume": 253.47675470519397,
"volume_molar": 4.770227175695845,
"formula_full": "Na2 B30",
"formula_reduced": "NaB15",
"formula_anonymous": "AB15",
"energy": -204.62869763,
"energy_per_atom": -6.3946468009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.62869763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.750000Z",
"spacegroup": 74
},
{
"id": "mp-626414",
"created_at": "2022-09-04T14:43:49.808575Z",
"structure_string": "Al4 H12 O12\n1.0\n5.180892 0.000000 0.000000\n0.883737 6.064079 0.000000\n0.530296 0.541300 7.058725\nAl H O\n4 12 12\ndirect\n0.518788 0.166142 0.833594 Al\n0.481212 0.833858 0.166406 Al\n0.001202 0.332666 0.668181 Al\n0.998798 0.667334 0.331819 Al\n0.164353 0.946608 0.791052 H\n0.835647 0.053392 0.208948 H\n0.632024 0.458152 0.306160 H\n0.367976 0.541848 0.693840 H\n0.276985 0.273175 0.351559 H\n0.723015 0.726825 0.648441 H\n0.819797 0.789820 0.903490 H\n0.180203 0.210180 0.096510 H\n0.733382 0.090197 0.501087 H\n0.266618 0.909803 0.498913 H\n0.227179 0.592704 0.994565 H\n0.772821 0.407296 0.005435 H\n0.239695 0.061211 0.711405 O\n0.760305 0.938789 0.288595 O\n0.715030 0.558573 0.214960 O\n0.284970 0.441427 0.785040 O\n0.147694 0.376069 0.416537 O\n0.852306 0.623931 0.583463 O\n0.640822 0.862566 0.915798 O\n0.359178 0.137434 0.084202 O\n0.727607 0.182172 0.608761 O\n0.272393 0.817828 0.391239 O\n0.196892 0.697499 0.095042 O\n0.803108 0.302501 0.904958 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.336295931482549,
"density_atomic": 0.1262590098406836,
"volume": 221.76635184555155,
"volume_molar": 4.769672095162847,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -171.89528734,
"energy_per_atom": -6.139117405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.65128734,
"band_gap": 4.7632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.845000Z",
"spacegroup": 2
},
{
"id": "mp-27281",
"created_at": "2022-09-04T14:46:33.726613Z",
"structure_string": "Li2 H6 O4\n1.0\n4.171937 3.760046 0.000000\n-4.171937 3.760046 0.000000\n0.000000 1.170999 3.028424\nLi H O\n2 6 4\ndirect\n0.345876 0.654124 0.500000 Li\n0.654124 0.345876 0.500000 Li\n0.018744 0.755090 0.131017 H\n0.244910 0.981256 0.868983 H\n0.981256 0.244910 0.868983 H\n0.737207 0.737207 0.651403 H\n0.262793 0.262793 0.348597 H\n0.755090 0.018744 0.131017 H\n0.717043 0.717043 0.370412 O\n0.282957 0.282957 0.629588 O\n0.792804 0.207196 0.000000 O\n0.207196 0.792804 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"H",
"O"
],
"chemical_system": "H-Li-O",
"density": 1.4668120335076738,
"density_atomic": 0.12630009332794925,
"volume": 95.01180627666639,
"volume_molar": 4.768120593832804,
"formula_full": "Li2 H6 O4",
"formula_reduced": "LiH3O2",
"formula_anonymous": "AB2C3",
"energy": -62.40716162,
"energy_per_atom": -5.200596801666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.65916161999999,
"band_gap": 4.543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.819000Z",
"spacegroup": 12
},
{
"id": "mp-551848",
"created_at": "2022-09-04T14:42:43.442105Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.121714 2.121714 3.957243\n2.121714 -2.121714 3.957243\n2.121714 2.121714 -3.957243\nLi C O\n4 1 4\ndirect\n0.443538 0.443538 0.601182 Li\n0.842356 0.842356 0.398818 Li\n0.157644 0.556462 0.000000 Li\n0.556462 0.157644 0.000000 Li\n0.000000 0.000000 0.000000 C\n0.085977 0.085977 0.383755 O\n0.914023 0.297778 0.000000 O\n0.297778 0.914023 0.000000 O\n0.702222 0.702222 0.616245 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.4182664182055915,
"density_atomic": 0.1263037120077615,
"volume": 71.25681309704453,
"volume_molar": 4.767983984215708,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.66705044,
"energy_per_atom": -6.074116715555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.91905044,
"band_gap": 6.1136,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.967000Z",
"spacegroup": 121
},
{
"id": "mp-626225",
"created_at": "2022-09-04T14:41:55.843500Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.135821 0.000000 0.000000\n0.000000 6.142044 0.000000\n0.000000 0.234671 11.344417\nCa H O\n2 32 20\ndirect\n0.993123 0.007211 0.499874 Ca\n0.006877 0.007211 0.999874 Ca\n0.722588 0.627220 0.608421 H\n0.967210 0.562674 0.615129 H\n0.080990 0.294797 0.707624 H\n0.264421 0.378043 0.610798 H\n0.305322 0.921077 0.706156 H\n0.380241 0.731607 0.609721 H\n0.558233 0.031139 0.613113 H\n0.628540 0.273832 0.610305 H\n0.277412 0.627220 0.108421 H\n0.032790 0.562674 0.115129 H\n0.735579 0.378043 0.110798 H\n0.919010 0.294797 0.207624 H\n0.694678 0.921077 0.206156 H\n0.619759 0.731607 0.109721 H\n0.371460 0.273832 0.110305 H\n0.441767 0.031139 0.113113 H\n0.273686 0.371123 0.390166 H\n0.031258 0.440713 0.387359 H\n0.730196 0.620939 0.390251 H\n0.923468 0.695063 0.293237 H\n0.626106 0.275775 0.392255 H\n0.558326 0.032944 0.383211 H\n0.293864 0.921621 0.293324 H\n0.377817 0.733604 0.389427 H\n0.968742 0.440713 0.887359 H\n0.726314 0.371123 0.890166 H\n0.269804 0.620939 0.890251 H\n0.076532 0.695063 0.793237 H\n0.441674 0.032944 0.883211 H\n0.373894 0.275775 0.892255 H\n0.622183 0.733604 0.889427 H\n0.706136 0.921621 0.793324 H\n0.493314 0.511450 0.566475 O\n0.506686 0.511450 0.066475 O\n0.502140 0.512466 0.433623 O\n0.497860 0.512466 0.933623 O\n0.871023 0.690988 0.627652 O\n0.110464 0.320487 0.623143 O\n0.313377 0.883909 0.622540 O\n0.688138 0.123757 0.626395 O\n0.128977 0.690988 0.127652 O\n0.889536 0.320487 0.123143 O\n0.686623 0.883909 0.122540 O\n0.311862 0.123757 0.126395 O\n0.124145 0.311244 0.374291 O\n0.883407 0.686139 0.377105 O\n0.687965 0.129559 0.370842 O\n0.319878 0.889375 0.377564 O\n0.875855 0.311244 0.874291 O\n0.116593 0.686139 0.877105 O\n0.312035 0.129559 0.870842 O\n0.680122 0.889375 0.877564 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.679442222770299,
"density_atomic": 0.12630657916762206,
"volume": 427.53117340258535,
"volume_molar": 4.767875750959884,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.57083383,
"energy_per_atom": -5.269830256111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.83083383,
"band_gap": 3.5137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.696000Z",
"spacegroup": 7
},
{
"id": "mp-984553",
"created_at": "2022-09-04T14:44:08.167172Z",
"structure_string": "B1 Os1 O3\n1.0\n3.407419 0.000000 0.000000\n0.000000 3.407419 0.000000\n0.000000 0.000000 3.407419\nB Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"B",
"Os",
"O"
],
"chemical_system": "B-O-Os",
"density": 10.45298164634174,
"density_atomic": 0.12638437414214396,
"volume": 39.56185275227554,
"volume_molar": 4.764940920011934,
"formula_full": "B1 Os1 O3",
"formula_reduced": "BOsO3",
"formula_anonymous": "ABC3",
"energy": -33.87282032,
"energy_per_atom": -6.774564064000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.811820319999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0104592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.755000Z",
"spacegroup": 221
},
{
"id": "mp-973738",
"created_at": "2022-09-04T14:42:12.666555Z",
"structure_string": "Ge1 B1 O3\n1.0\n3.407341 0.000000 0.000000\n0.000000 3.407341 0.000000\n0.000000 0.000000 3.407341\nGe B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-O",
"density": 5.5177274881199905,
"density_atomic": 0.1263930538195093,
"volume": 39.55913595647476,
"volume_molar": 4.764613701477365,
"formula_full": "Ge1 B1 O3",
"formula_reduced": "GeBO3",
"formula_anonymous": "ABC3",
"energy": -31.19965727,
"energy_per_atom": -6.239931454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.138657270000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.007000Z",
"spacegroup": 221
},
{
"id": "mp-1228790",
"created_at": "2022-09-04T14:44:06.344014Z",
"structure_string": "B105\n1.0\n8.552873 -5.490386 0.000000\n8.552873 5.490386 0.000000\n5.028403 0.000000 8.832392\nB\n105\ndirect\n0.419593 0.635506 0.904146 B\n0.904146 0.419593 0.635506 B\n0.635506 0.904146 0.419593 B\n0.904146 0.635506 0.419593 B\n0.419593 0.904146 0.635506 B\n0.635506 0.419593 0.904146 B\n0.580407 0.364494 0.095854 B\n0.095854 0.580407 0.364494 B\n0.364494 0.095854 0.580407 B\n0.095854 0.364494 0.580407 B\n0.580407 0.095854 0.364494 B\n0.364494 0.580407 0.095854 B\n0.606722 0.606722 0.606722 B\n0.393278 0.393278 0.393278 B\n0.106843 0.106843 0.491041 B\n0.491041 0.106843 0.106843 B\n0.106843 0.491041 0.106843 B\n0.893157 0.893157 0.508959 B\n0.508959 0.893157 0.893157 B\n0.893157 0.508959 0.893157 B\n0.640539 0.823693 0.003977 B\n0.003977 0.640539 0.823693 B\n0.823693 0.003977 0.640539 B\n0.003977 0.823693 0.640539 B\n0.640539 0.003977 0.823693 B\n0.823693 0.640539 0.003977 B\n0.359461 0.176307 0.996023 B\n0.996023 0.359461 0.176307 B\n0.176307 0.996023 0.359461 B\n0.996023 0.176307 0.359461 B\n0.359461 0.996023 0.176307 B\n0.176307 0.359461 0.996023 B\n0.799177 0.799177 0.314611 B\n0.314611 0.799177 0.799177 B\n0.799177 0.314611 0.799177 B\n0.200823 0.200823 0.685389 B\n0.685389 0.200823 0.200823 B\n0.200823 0.685389 0.200823 B\n0.509669 0.509669 0.786014 B\n0.786014 0.509669 0.509669 B\n0.509669 0.786014 0.509669 B\n0.490331 0.490331 0.213986 B\n0.213986 0.490331 0.490331 B\n0.490331 0.213986 0.490331 B\n0.612781 0.612781 0.782886 B\n0.782886 0.612781 0.612781 B\n0.612781 0.782886 0.612781 B\n0.387219 0.387219 0.217114 B\n0.217114 0.387219 0.387219 B\n0.387219 0.217114 0.387219 B\n0.545742 0.887545 0.178598 B\n0.178598 0.545742 0.887545 B\n0.887545 0.178598 0.545742 B\n0.178598 0.887545 0.545742 B\n0.545742 0.178598 0.887545 B\n0.887545 0.545742 0.178598 B\n0.454258 0.112455 0.821402 B\n0.821402 0.454258 0.112455 B\n0.112455 0.821402 0.454258 B\n0.821402 0.112455 0.454258 B\n0.454258 0.821402 0.112455 B\n0.112455 0.454258 0.821402 B\n0.899088 0.899088 0.165266 B\n0.165266 0.899088 0.899088 B\n0.899088 0.165266 0.899088 B\n0.100912 0.100912 0.834734 B\n0.834734 0.100912 0.100912 B\n0.100912 0.834734 0.100912 B\n0.202817 0.202817 0.504761 B\n0.504761 0.202817 0.202817 B\n0.202817 0.504761 0.202817 B\n0.797183 0.797183 0.495239 B\n0.495239 0.797183 0.797183 B\n0.797183 0.495239 0.797183 B\n0.324966 0.621809 0.800483 B\n0.800483 0.324966 0.621809 B\n0.621809 0.800483 0.324966 B\n0.800483 0.621809 0.324966 B\n0.324966 0.800483 0.621809 B\n0.621809 0.324966 0.800483 B\n0.675034 0.378191 0.199517 B\n0.199517 0.675034 0.378191 B\n0.378191 0.199517 0.675034 B\n0.199517 0.378191 0.675034 B\n0.675034 0.199517 0.378191 B\n0.378191 0.675034 0.199517 B\n0.000554 0.000554 0.163028 B\n0.163028 0.000554 0.000554 B\n0.000554 0.163028 0.000554 B\n0.999446 0.999446 0.836972 B\n0.836972 0.999446 0.999446 B\n0.999446 0.836972 0.999446 B\n0.003093 0.003093 0.337307 B\n0.337307 0.003093 0.003093 B\n0.003093 0.337307 0.003093 B\n0.996907 0.996907 0.662693 B\n0.662693 0.996907 0.996907 B\n0.996907 0.662693 0.996907 B\n0.500000 0.500000 0.500000 B\n0.821698 0.821698 0.981767 B\n0.981767 0.821698 0.821698 B\n0.821698 0.981767 0.821698 B\n0.178302 0.178302 0.018233 B\n0.018233 0.178302 0.178302 B\n0.178302 0.018233 0.178302 B\n",
"nsites": 105,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.27238037919789,
"density_atomic": 0.12658028404884816,
"volume": 829.5130698196238,
"volume_molar": 4.757566160679507,
"formula_full": "B105",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy": -681.31425509,
"energy_per_atom": -6.488707191333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.31425509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0305035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.385000Z",
"spacegroup": 166
},
{
"id": "mp-1189096",
"created_at": "2022-09-04T14:48:27.946406Z",
"structure_string": "Mg4 C4 N8\n1.0\n0.000000 0.000000 4.430138\n4.427311 0.000000 0.000000\n0.000000 6.444487 0.000000\nMg C N\n4 4 8\ndirect\n0.976937 0.539693 0.877096 Mg\n0.476937 0.460307 0.122904 Mg\n0.476937 0.960307 0.377096 Mg\n0.976937 0.039693 0.622904 Mg\n0.009699 0.548605 0.375358 C\n0.509699 0.451395 0.624642 C\n0.509699 0.951395 0.875358 C\n0.009699 0.048605 0.124642 C\n0.347001 0.507442 0.424717 N\n0.847001 0.492558 0.575283 N\n0.847001 0.992558 0.924717 N\n0.347001 0.007442 0.075283 N\n0.442362 0.618419 0.821859 N\n0.942362 0.381581 0.178141 N\n0.942362 0.881581 0.321859 N\n0.442362 0.118419 0.678141 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"C",
"N"
],
"chemical_system": "C-Mg-N",
"density": 3.3804220588575102,
"density_atomic": 0.12658269724702512,
"volume": 126.39958183839398,
"volume_molar": 4.757475461474676,
"formula_full": "Mg4 C4 N8",
"formula_reduced": "MgCN2",
"formula_anonymous": "ABC2",
"energy": -113.66318891,
"energy_per_atom": -7.103949306875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.77518891,
"band_gap": 5.3796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.257000Z",
"spacegroup": 33
}
]
}