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=-nelements&page=125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=123",
"results": [
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Cs-Ga-H-Mn-O-P",
"density": 3.503352459058761,
"density_atomic": 0.08136597662555373,
"volume": 614.5074645892844,
"volume_molar": 7.401300899654773,
"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -344.69280323,
"energy_per_atom": -6.8938560645999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.12080323,
"band_gap": 3.3475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0009177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-1233107",
"created_at": "2022-09-04T14:48:16.355431Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.166315 -0.139006 0.317475\n-3.203588 5.270744 -0.317541\n0.760232 -0.438969 15.460813\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327592 0.672384 0.370642 Ba\n0.340148 0.659859 0.785078 Ba\n0.694446 0.305559 0.641866 Ba\n0.633811 0.366205 0.915954 Ba\n0.277133 0.722901 0.033146 Ba\n0.719734 0.280241 0.235189 Ba\n0.468707 0.531258 0.161488 Mg\n0.992904 0.007115 0.815913 Nb\n0.023848 0.976125 0.178831 Nb\n0.989441 0.010571 0.002007 Ir\n0.693098 0.306881 0.436340 Cl\n0.334578 0.665434 0.580192 Cl\n0.149818 0.313323 0.919403 O\n0.319860 0.181084 0.753686 O\n0.200405 0.316679 0.251895 O\n0.818939 0.680161 0.753684 O\n0.833881 0.166141 0.769462 O\n0.798594 0.683206 0.080930 O\n0.183954 0.815995 0.225769 O\n0.316803 0.201373 0.080936 O\n0.849680 0.150345 0.100052 O\n0.686694 0.850220 0.919402 O\n0.683288 0.799578 0.251893 O\n0.141810 0.858195 0.901421 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.006247094994362,
"density_atomic": 0.048587291832885814,
"volume": 493.956322623354,
"volume_molar": 12.394477100540877,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.38639649,
"energy_per_atom": -7.14109985375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.91439649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9994834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.317000Z",
"spacegroup": 8
},
{
"id": "mp-772515",
"created_at": "2022-09-04T14:48:01.943339Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.643176 0.000000 0.000000\n-0.053159 8.649343 0.000000\n-0.024382 -0.335851 10.012355\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.245298 0.913891 0.376124 Na\n0.500077 0.248178 0.375610 Na\n0.248566 0.920531 0.871630 Li\n0.025692 0.732882 0.616173 Li\n0.473810 0.733119 0.615759 Li\n0.025410 0.732054 0.110972 Li\n0.475236 0.734278 0.111632 Li\n0.523437 0.262842 0.883036 Li\n0.974288 0.264600 0.883945 Li\n0.972946 0.272153 0.388376 Li\n0.756172 0.083026 0.630949 Li\n0.762835 0.087657 0.125356 Li\n0.750997 0.650111 0.885707 Mn\n0.747253 0.643038 0.389277 Mn\n0.245254 0.354155 0.618965 Mn\n0.248742 0.351675 0.108910 Mn\n0.250859 0.595072 0.854771 P\n0.242836 0.585567 0.357172 P\n0.748919 0.409232 0.651255 P\n0.754370 0.409294 0.142446 P\n0.750319 0.962538 0.864276 C\n0.759259 0.956199 0.361486 C\n0.249460 0.047747 0.641866 C\n0.250452 0.038698 0.127231 C\n0.251191 0.898004 0.656732 O\n0.249894 0.890493 0.145576 O\n0.752743 0.919991 0.986504 O\n0.750250 0.920122 0.486161 O\n0.751023 0.859638 0.765822 O\n0.744358 0.848664 0.267650 O\n0.067317 0.689059 0.907437 O\n0.435723 0.689739 0.907288 O\n0.062468 0.683593 0.409863 O\n0.432173 0.672061 0.413492 O\n0.249202 0.588917 0.698083 O\n0.752068 0.578888 0.602913 O\n0.247427 0.582303 0.200509 O\n0.750952 0.578438 0.094594 O\n0.251837 0.424638 0.899914 O\n0.756258 0.418057 0.807564 O\n0.229577 0.416389 0.402697 O\n0.767236 0.417815 0.298342 O\n0.560247 0.316608 0.604690 O\n0.928619 0.311607 0.596538 O\n0.565876 0.313178 0.096897 O\n0.933659 0.312904 0.085327 O\n0.244103 0.139334 0.747077 O\n0.251332 0.135409 0.229972 O\n0.252421 0.106382 0.524873 O\n0.249581 0.091588 0.008122 O\n0.747519 0.108576 0.835087 O\n0.782459 0.099070 0.327351 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7566770692105336,
"density_atomic": 0.09038746899551504,
"volume": 575.3009856109612,
"volume_molar": 6.662583682146044,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.20480186,
"energy_per_atom": -7.311630804999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.29680186,
"band_gap": 3.5369,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.347000Z",
"spacegroup": 1
},
{
"id": "mp-1195326",
"created_at": "2022-09-04T14:48:01.589324Z",
"structure_string": "H12 C4 S4 N4 O4 F8\n1.0\n4.001720 6.160161 0.000000\n-4.001720 6.160161 0.000000\n0.000000 1.207974 11.342423\nH C S N O F\n12 4 4 4 4 8\ndirect\n0.666066 0.487808 0.836395 H\n0.512192 0.333934 0.663605 H\n0.333934 0.512192 0.163605 H\n0.487808 0.666066 0.336395 H\n0.552869 0.677751 0.938836 H\n0.322249 0.447131 0.561164 H\n0.447131 0.322249 0.061164 H\n0.677751 0.552869 0.438836 H\n0.562864 0.744325 0.784024 H\n0.255675 0.437136 0.715976 H\n0.437136 0.255675 0.215976 H\n0.744325 0.562864 0.284024 H\n0.642923 0.639613 0.855449 C\n0.360387 0.357077 0.644551 C\n0.357077 0.360387 0.144551 C\n0.639613 0.642923 0.355449 C\n0.884816 0.795293 0.911981 S\n0.204707 0.115184 0.588019 S\n0.115184 0.204707 0.088019 S\n0.795293 0.884816 0.411981 S\n0.841214 0.639625 0.862816 N\n0.360375 0.158786 0.637184 N\n0.158786 0.360375 0.137184 N\n0.639625 0.841214 0.362816 N\n0.084850 0.776469 0.916330 O\n0.223531 0.915150 0.583670 O\n0.915150 0.223531 0.083670 O\n0.776469 0.084850 0.416330 O\n0.777028 0.852665 0.040578 F\n0.147335 0.222972 0.459422 F\n0.222972 0.147335 0.959422 F\n0.852665 0.777028 0.540578 F\n0.758785 0.015819 0.855103 F\n0.984181 0.241215 0.644897 F\n0.241215 0.984181 0.144897 F\n0.015819 0.758785 0.355103 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.3671588293654504,
"density_atomic": 0.06437658053666113,
"volume": 559.2095712430507,
"volume_molar": 9.3545520899025,
"formula_full": "H12 C4 S4 N4 O4 F8",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -192.50617502,
"energy_per_atom": -5.347393750555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.61817502,
"band_gap": 4.8222,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.327000Z",
"spacegroup": 15
},
{
"id": "mp-1197566",
"created_at": "2022-09-04T14:48:15.446476Z",
"structure_string": "Na4 Co4 P4 H40 C4 O40\n1.0\n-8.018258 0.000000 2.390287\n0.035188 0.000000 -9.960262\n0.000000 -11.890209 0.000000\nNa Co P H C O\n4 4 4 40 4 40\ndirect\n0.509061 0.541978 0.132105 Na\n0.490939 0.958022 0.632105 Na\n0.490939 0.458022 0.867895 Na\n0.509061 0.041978 0.367895 Na\n0.920315 0.807254 0.144150 Co\n0.079685 0.692746 0.644150 Co\n0.079685 0.192746 0.855850 Co\n0.920315 0.307254 0.355850 Co\n0.005764 0.841559 0.886252 P\n0.994236 0.658441 0.386252 P\n0.994236 0.158441 0.113748 P\n0.005764 0.341559 0.613748 P\n0.874379 0.533316 0.184145 H\n0.125621 0.966684 0.684145 H\n0.125621 0.466684 0.815855 H\n0.874379 0.033316 0.315855 H\n0.833411 0.533615 0.048238 H\n0.166589 0.966385 0.548238 H\n0.166589 0.466385 0.951762 H\n0.833411 0.033615 0.451762 H\n0.677219 0.733255 0.293910 H\n0.322781 0.766745 0.793910 H\n0.322781 0.266745 0.706090 H\n0.677219 0.233255 0.206090 H\n0.603829 0.828516 0.209013 H\n0.396171 0.671484 0.709013 H\n0.396171 0.171484 0.790987 H\n0.603829 0.328516 0.290987 H\n0.138714 0.443507 0.142652 H\n0.861286 0.056493 0.642652 H\n0.861286 0.556493 0.857348 H\n0.138714 0.943507 0.357348 H\n0.179886 0.606827 0.117519 H\n0.820114 0.893173 0.617519 H\n0.820114 0.393173 0.882481 H\n0.179886 0.106827 0.382481 H\n0.531010 0.265009 0.040798 H\n0.468990 0.234991 0.540798 H\n0.468990 0.734991 0.959202 H\n0.531010 0.765009 0.459202 H\n0.342248 0.267629 0.041282 H\n0.657752 0.232371 0.541282 H\n0.657752 0.732371 0.958718 H\n0.342248 0.767629 0.458718 H\n0.536384 0.503765 0.365684 H\n0.463616 0.996235 0.865684 H\n0.463616 0.496235 0.634316 H\n0.536384 0.003765 0.134316 H\n0.365511 0.386260 0.344903 H\n0.634489 0.113740 0.844903 H\n0.634489 0.613740 0.655097 H\n0.365511 0.886260 0.155097 H\n0.190165 0.836816 0.974604 C\n0.809835 0.663184 0.474604 C\n0.809835 0.163184 0.025396 C\n0.190165 0.336816 0.525396 C\n0.864082 0.819796 0.972980 O\n0.135918 0.680204 0.472980 O\n0.135918 0.180204 0.027020 O\n0.864082 0.319796 0.527020 O\n0.981630 0.717211 0.804111 O\n0.018370 0.782789 0.304111 O\n0.018370 0.282789 0.195889 O\n0.981630 0.217211 0.695889 O\n0.047093 0.981271 0.821999 O\n0.952907 0.518729 0.321999 O\n0.952907 0.018729 0.178001 O\n0.047093 0.481271 0.678001 O\n0.168304 0.823854 0.081086 O\n0.831696 0.676146 0.581086 O\n0.831696 0.176146 0.918914 O\n0.168304 0.323854 0.418914 O\n0.327329 0.840143 0.926757 O\n0.672671 0.659857 0.426757 O\n0.672671 0.159857 0.073243 O\n0.327329 0.340143 0.573243 O\n0.828664 0.578510 0.122327 O\n0.171336 0.921490 0.622327 O\n0.171336 0.421490 0.877673 O\n0.828664 0.078510 0.377673 O\n0.671448 0.760548 0.213864 O\n0.328552 0.739452 0.713864 O\n0.328552 0.239452 0.786136 O\n0.671448 0.260548 0.286136 O\n0.211094 0.522674 0.097453 O\n0.788906 0.977326 0.597453 O\n0.788906 0.477326 0.902547 O\n0.211094 0.022674 0.402547 O\n0.459898 0.328325 0.038445 O\n0.540102 0.171675 0.538445 O\n0.540102 0.671675 0.961555 O\n0.459898 0.828325 0.461555 O\n0.476817 0.431271 0.311519 O\n0.523183 0.068729 0.811519 O\n0.523183 0.568729 0.688481 O\n0.476817 0.931271 0.188481 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Na",
"Co",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-P",
"density": 2.065476325376247,
"density_atomic": 0.10120187942267092,
"volume": 948.5989840075479,
"volume_molar": 5.950621465090044,
"formula_full": "Na4 Co4 P4 H40 C4 O40",
"formula_reduced": "NaCoPH10CO10",
"formula_anonymous": "ABCDE10F10",
"energy": -573.9123943000001,
"energy_per_atom": -5.978254107291668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.8803943,
"band_gap": 3.3235,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.837000Z",
"spacegroup": 14
},
{
"id": "mp-1233500",
"created_at": "2022-09-04T14:48:08.302156Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.487719 -0.077870 0.230649\n2.450029 7.024784 0.179048\n2.937872 2.227044 9.453004\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.419637 0.493485 0.285768 K\n0.570393 0.464135 0.718747 K\n0.764708 0.864435 0.042065 Mg\n0.010828 0.479238 0.986255 Mn\n0.500183 0.990508 0.506681 Mn\n0.274479 0.126653 0.205056 P\n0.159497 0.313316 0.687996 P\n0.122021 0.896653 0.776068 P\n0.870643 0.104571 0.231594 P\n0.827928 0.680805 0.315922 P\n0.740083 0.886717 0.783569 P\n0.996180 0.492275 0.517456 H\n0.455207 0.030292 0.007713 H\n0.085650 0.035665 0.260612 O\n0.973906 0.429769 0.628309 O\n0.234971 0.325443 0.102394 O\n0.098138 0.111394 0.790118 O\n0.345019 0.105628 0.332622 O\n0.182076 0.406627 0.792246 O\n0.337895 0.268623 0.570424 O\n0.065774 0.782751 0.932571 O\n0.433454 0.973558 0.114777 O\n0.722467 0.148641 0.363444 O\n0.313371 0.822016 0.683487 O\n0.654288 0.053302 0.864372 O\n0.863096 0.252618 0.089865 O\n0.646983 0.716497 0.434095 O\n0.797515 0.611813 0.197972 O\n0.650892 0.890897 0.671005 O\n0.851474 0.908147 0.205565 O\n0.758919 0.695630 0.905705 O\n0.016100 0.580404 0.362314 O\n0.959930 0.914639 0.697496 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"K",
"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.4283483093742873,
"density_atomic": 0.06700514437457601,
"volume": 492.4994984791242,
"volume_molar": 8.987579709305125,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -244.03580589,
"energy_per_atom": -7.395024420909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.95980589,
"band_gap": 3.836,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.531000Z",
"spacegroup": 1
},
{
"id": "mp-693759",
"created_at": "2022-09-04T14:48:22.921086Z",
"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
"nelements": 6,
"elements": [
"Zr",
"Si",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
"density_atomic": 0.06484819594379354,
"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
"energy_per_atom": -8.529553324380954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.13909906,
"band_gap": 2.9575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-1203018",
"created_at": "2022-09-04T14:48:15.280906Z",
"structure_string": "Sr8 Li4 Ta4 Al4 N16 O2\n1.0\n10.090111 0.000000 0.000000\n0.000000 6.052111 0.000000\n0.000000 5.504155 9.481740\nSr Li Ta Al N O\n8 4 4 4 16 2\ndirect\n0.760317 0.432658 0.069407 Sr\n0.739683 0.432658 0.569407 Sr\n0.239683 0.567342 0.930593 Sr\n0.260317 0.567342 0.430593 Sr\n0.934551 0.767749 0.697040 Sr\n0.565449 0.767749 0.197040 Sr\n0.065449 0.232251 0.302960 Sr\n0.434551 0.232251 0.802960 Sr\n0.006546 0.809971 0.996635 Li\n0.493454 0.809971 0.496635 Li\n0.993454 0.190029 0.003365 Li\n0.506546 0.190029 0.503365 Li\n0.597531 0.773241 0.760625 Ta\n0.902469 0.773241 0.260625 Ta\n0.402469 0.226759 0.239375 Ta\n0.097531 0.226759 0.739375 Ta\n0.755825 0.117709 0.899701 Al\n0.744175 0.117709 0.399701 Al\n0.244175 0.882291 0.100299 Al\n0.255825 0.882291 0.600299 Al\n0.634227 0.887578 0.896156 N\n0.865773 0.887578 0.396156 N\n0.365773 0.112422 0.103844 N\n0.134227 0.112422 0.603844 N\n0.666288 0.430035 0.833319 N\n0.833712 0.430035 0.333319 N\n0.333712 0.569965 0.166681 N\n0.166288 0.569965 0.666681 N\n0.811272 0.990363 0.085057 N\n0.688728 0.990363 0.585057 N\n0.188728 0.009637 0.914943 N\n0.311272 0.009637 0.414943 N\n0.910004 0.193030 0.787743 N\n0.589996 0.193030 0.287743 N\n0.089996 0.806970 0.212257 N\n0.410004 0.806970 0.712257 N\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Ta",
"Al",
"N",
"O"
],
"chemical_system": "Al-Li-N-O-Sr-Ta",
"density": 5.209607772044781,
"density_atomic": 0.06562853741211169,
"volume": 579.0164080814504,
"volume_molar": 9.176100820568672,
"formula_full": "Sr8 Li4 Ta4 Al4 N16 O2",
"formula_reduced": "Sr4Li2Ta2Al2N8O",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -283.72032335,
"energy_per_atom": -7.466324298684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.57032335,
"band_gap": 2.5814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.976000Z",
"spacegroup": 14
},
{
"id": "mp-772499",
"created_at": "2022-09-04T14:48:15.509727Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.848434 0.000000 0.000000\n-0.064804 8.829579 0.000000\n-0.004879 -0.192739 10.209580\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.256006 0.083901 0.122827 Na\n0.999759 0.255227 0.374985 Na\n0.000295 0.256449 0.874156 Na\n0.500323 0.255747 0.873819 Na\n0.503168 0.744195 0.123984 Na\n0.996764 0.743710 0.123948 Na\n0.501523 0.743178 0.624766 Na\n0.999198 0.743375 0.623986 Na\n0.254644 0.087792 0.621868 Li\n0.472216 0.272480 0.387088 Li\n0.740754 0.913691 0.374343 Li\n0.749728 0.908545 0.872725 Li\n0.748015 0.360398 0.113054 Mn\n0.746529 0.357107 0.608348 Mn\n0.249516 0.643526 0.387022 Mn\n0.250668 0.640402 0.888225 Mn\n0.254129 0.408626 0.147957 P\n0.248902 0.403662 0.643536 P\n0.745366 0.593254 0.352890 P\n0.750572 0.594394 0.851915 P\n0.749326 0.050974 0.136417 C\n0.749833 0.049821 0.635377 C\n0.259610 0.955338 0.373463 C\n0.250380 0.941159 0.860262 C\n0.276325 0.099152 0.353043 O\n0.248494 0.085682 0.839836 O\n0.749243 0.087184 0.012843 O\n0.751737 0.087863 0.512548 O\n0.746978 0.156375 0.227620 O\n0.745646 0.155216 0.727252 O\n0.067525 0.316059 0.110235 O\n0.432230 0.317165 0.097409 O\n0.065045 0.308402 0.604357 O\n0.426738 0.306166 0.597298 O\n0.267517 0.424029 0.301207 O\n0.732052 0.430565 0.410200 O\n0.254591 0.425116 0.795869 O\n0.751624 0.435183 0.914247 O\n0.249012 0.570899 0.091460 O\n0.747913 0.574921 0.200635 O\n0.250346 0.563725 0.583587 O\n0.749075 0.570505 0.699849 O\n0.569207 0.694483 0.394043 O\n0.931869 0.681913 0.397166 O\n0.570295 0.690745 0.893130 O\n0.932152 0.691696 0.892276 O\n0.249875 0.859742 0.273932 O\n0.251608 0.847070 0.761273 O\n0.251374 0.904542 0.492064 O\n0.251279 0.887518 0.978444 O\n0.751461 0.910993 0.171406 O\n0.751564 0.910136 0.669808 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.827870334073152,
"density_atomic": 0.08422949478469952,
"volume": 617.3609390976179,
"volume_molar": 7.149681682637774,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.49070444,
"energy_per_atom": -7.220975085384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.58270444,
"band_gap": 3.4518,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0044292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.374000Z",
"spacegroup": 1
},
{
"id": "mp-1223599",
"created_at": "2022-09-04T14:46:35.221987Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n2.688280 4.690173 0.000000\n-2.688280 4.690173 0.000000\n0.000000 3.056387 20.809929\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.742630 0.911708 0.768701 K\n0.911708 0.742630 0.268701 K\n0.667542 0.170708 0.998658 Mg\n0.170708 0.667542 0.498658 Mg\n0.834661 0.335291 0.499385 Mg\n0.335291 0.834661 0.999385 Mg\n0.491125 0.002979 0.499651 Mg\n0.002979 0.491125 0.999651 Mg\n0.370624 0.550737 0.866509 Al\n0.550737 0.370624 0.366509 Al\n0.217011 0.042695 0.363920 Si\n0.042695 0.217011 0.863920 Si\n0.119458 0.291153 0.632743 Si\n0.291153 0.119458 0.132743 Si\n0.452729 0.625668 0.632681 Si\n0.625668 0.452729 0.132681 Si\n0.949122 0.278344 0.161461 O\n0.278344 0.949122 0.661461 O\n0.208011 0.391463 0.834796 O\n0.391463 0.208011 0.334796 O\n0.276155 0.450847 0.659749 O\n0.450847 0.276155 0.159749 O\n0.727068 0.383044 0.836290 O\n0.383044 0.727068 0.336290 O\n0.191764 0.018139 0.444260 O\n0.018139 0.191764 0.944260 O\n0.141901 0.317399 0.554550 O\n0.317399 0.141901 0.054550 O\n0.475545 0.657367 0.554482 O\n0.657367 0.475545 0.054482 O\n0.904317 0.216381 0.334922 O\n0.216381 0.904317 0.834922 O\n0.776688 0.447352 0.661127 O\n0.447352 0.776688 0.161127 O\n0.519493 0.344977 0.451861 O\n0.344977 0.519493 0.951861 O\n0.992807 0.812857 0.043735 O\n0.812857 0.992807 0.543735 O\n0.850044 0.673864 0.453017 F\n0.673864 0.850044 0.953017 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.646939189666184,
"density_atomic": 0.07622475443464022,
"volume": 524.763907692198,
"volume_molar": 7.900505294725158,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.22820232000004,
"energy_per_atom": -7.255705058000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.19020232,
"band_gap": 0.0018,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0013325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.485000Z",
"spacegroup": 9
},
{
"id": "mp-1218823",
"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Y",
"density": 6.959025091684077,
"density_atomic": 0.06807620918533046,
"volume": 940.122852989164,
"volume_molar": 8.846175238114895,
"formula_full": "Sr8 Ca1 Y3 Cu12 Pb8 O32",
"formula_reduced": "Sr8CaY3Cu12(PbO4)8",
"formula_anonymous": "AB3C8D8E12F32",
"energy": -402.13482566,
"energy_per_atom": -6.2833566509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.15082566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1233617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.841000Z",
"spacegroup": 2
},
{
"id": "mp-707729",
"created_at": "2022-09-04T14:46:42.389962Z",
"structure_string": "Ba2 H12 C4 S4 N4 O6\n1.0\n2.265345 8.178837 0.000000\n-2.265345 8.178837 0.000000\n0.000000 3.375900 13.143808\nBa H C S N O\n2 12 4 4 4 6\ndirect\n0.121038 0.121038 0.728428 Ba\n0.878962 0.878962 0.271572 Ba\n0.792760 0.134808 0.617554 H\n0.134808 0.792760 0.617554 H\n0.207240 0.865192 0.382446 H\n0.865192 0.207240 0.382446 H\n0.939979 0.281629 0.973613 H\n0.281629 0.939979 0.973613 H\n0.060021 0.718371 0.026387 H\n0.718371 0.060021 0.026387 H\n0.768468 0.768468 0.744311 H\n0.231532 0.231532 0.255689 H\n0.728904 0.728904 0.860741 H\n0.271096 0.271096 0.139259 H\n0.341309 0.341309 0.504145 C\n0.658691 0.658691 0.495855 C\n0.435279 0.435279 0.851426 C\n0.564721 0.564721 0.148574 C\n0.345008 0.345008 0.623566 S\n0.654992 0.654992 0.376434 S\n0.336623 0.336623 0.916266 S\n0.663377 0.663377 0.083734 S\n0.339018 0.339018 0.417221 N\n0.660982 0.660982 0.582779 N\n0.507184 0.507184 0.804537 N\n0.492816 0.492816 0.195463 N\n0.999158 0.999158 0.623325 O\n0.000842 0.000842 0.376675 O\n0.099731 0.099731 0.934489 O\n0.900269 0.900269 0.065511 O\n0.714271 0.714271 0.795025 O\n0.285729 0.285729 0.204975 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-S",
"density": 2.0970088494019397,
"density_atomic": 0.06570113483567476,
"volume": 487.0539919901728,
"volume_molar": 9.165961554639791,
"formula_full": "Ba2 H12 C4 S4 N4 O6",
"formula_reduced": "BaH6C2S2N2O3",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -193.49386936,
"energy_per_atom": -6.0466834175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.91586936,
"band_gap": 4.1044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.360000Z",
"spacegroup": 12
}
]
}