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=11470",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11468",
"results": [
{
"id": "mp-1104819",
"created_at": "2022-09-04T14:39:46.957924Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n0.649282 0.000000 -4.363240\n5.520516 0.000000 1.345597\n0.000000 -17.985367 0.000000\nPb C S Br N\n2 2 2 4 4\ndirect\n0.086506 0.896624 0.484669 Pb\n0.913494 0.103376 0.984669 Pb\n0.457466 0.558176 0.695910 C\n0.542534 0.441824 0.195910 C\n0.837590 0.974463 0.681776 S\n0.162410 0.025537 0.181776 S\n0.592622 0.873670 0.380904 Br\n0.407378 0.126330 0.880904 Br\n0.924779 0.398310 0.513184 Br\n0.075221 0.601690 0.013184 Br\n0.288161 0.380992 0.696200 N\n0.711839 0.619008 0.196200 N\n0.635292 0.743602 0.697357 N\n0.364708 0.256398 0.197357 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Pb",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-N-Pb-S",
"density": 3.248315734213226,
"density_atomic": 0.031185061832065077,
"volume": 448.93289214533263,
"volume_molar": 19.310979059236367,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
"formula_anonymous": "ABCD2E2",
"energy": -75.63306363,
"energy_per_atom": -5.402361687857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.05306363,
"band_gap": 0.375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41Z",
"spacegroup": 4
},
{
"id": "mp-1179210",
"created_at": "2022-09-04T14:39:46.962238Z",
"structure_string": "Te2 C4 S4 I4 N8\n1.0\n8.396439 0.000000 0.000000\n3.384577 8.835878 0.000000\n3.839509 2.049714 9.654421\nTe C S I N\n2 4 4 4 8\ndirect\n0.123136 0.213895 0.750127 Te\n0.890989 0.780418 0.220947 Te\n0.488060 0.298779 0.426374 C\n0.235982 0.232353 0.035598 C\n0.497073 0.760524 0.522085 C\n0.780185 0.832683 0.838524 C\n0.451397 0.179241 0.605676 S\n0.280201 0.341022 0.886238 S\n0.483971 0.895351 0.388048 S\n0.841843 0.552865 0.249870 S\n0.989361 0.167543 0.566044 I\n0.793619 0.315329 0.957326 I\n0.922927 0.779428 0.484369 I\n0.260838 0.712716 0.077112 I\n0.634595 0.232888 0.342285 N\n0.247775 0.173353 0.170513 N\n0.426983 0.690508 0.657792 N\n0.813236 0.734360 0.770030 N\n0.369026 0.431781 0.415579 N\n0.157243 0.118290 0.129158 N\n0.591859 0.625715 0.594231 N\n0.746607 0.921454 0.913624 N\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Te",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-I-N-S-Te",
"density": 2.4369843623605605,
"density_atomic": 0.030715076384171782,
"volume": 716.2606312558978,
"volume_molar": 19.606465192133967,
"formula_full": "Te2 C4 S4 I4 N8",
"formula_reduced": "TeC2S2(IN2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -120.12111481,
"energy_per_atom": -5.460050673181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.70511481,
"band_gap": 0.2279,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0011942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.984000Z",
"spacegroup": 1
},
{
"id": "mp-1044171",
"created_at": "2022-09-04T14:39:57.974707Z",
"structure_string": "Zn4 Ni4 P8 W4 O36\n1.0\n6.468157 -0.013883 -0.001113\n-0.016298 7.685906 -0.000984\n-0.002392 -0.002175 14.510037\nZn Ni P W O\n4 4 8 4 36\ndirect\n0.746971 0.970026 0.816121 Zn\n0.751222 0.529748 0.316767 Zn\n0.245745 0.030073 0.183530 Zn\n0.252032 0.470032 0.683815 Zn\n0.497623 0.000362 0.000106 Ni\n0.500127 0.500280 0.500453 Ni\n0.000262 0.499567 0.499733 Ni\n0.997642 0.999776 0.999709 Ni\n0.252063 0.347826 0.928535 P\n0.751280 0.652360 0.071382 P\n0.749668 0.847558 0.571407 P\n0.249186 0.152403 0.428645 P\n0.750864 0.376868 0.690229 P\n0.250370 0.623026 0.309697 P\n0.248356 0.876199 0.810049 P\n0.748391 0.123937 0.189959 P\n0.751092 0.363718 0.882453 W\n0.253162 0.636600 0.117619 W\n0.249490 0.863688 0.617705 W\n0.749260 0.136080 0.382357 W\n0.047633 0.617734 0.367798 O\n0.547349 0.383908 0.632714 O\n0.951407 0.117580 0.132178 O\n0.451076 0.882813 0.868082 O\n0.954063 0.384144 0.632589 O\n0.454159 0.613906 0.366940 O\n0.044270 0.883493 0.866968 O\n0.544776 0.116356 0.132639 O\n0.249660 0.335721 0.472936 O\n0.750627 0.664301 0.527139 O\n0.745976 0.835468 0.027113 O\n0.249476 0.164675 0.972991 O\n0.747605 0.121992 0.934881 O\n0.243808 0.877974 0.064997 O\n0.254244 0.622144 0.565060 O\n0.753304 0.377562 0.435209 O\n0.750596 0.209142 0.753715 O\n0.254143 0.790853 0.246250 O\n0.248112 0.708766 0.746267 O\n0.748855 0.291291 0.253799 O\n0.433880 0.123166 0.365036 O\n0.934521 0.878215 0.635048 O\n0.567641 0.618645 0.135611 O\n0.066460 0.378640 0.865522 O\n0.566553 0.875314 0.636104 O\n0.065992 0.123260 0.364029 O\n0.434413 0.374304 0.862961 O\n0.935990 0.628135 0.135489 O\n0.750321 0.977885 0.264704 O\n0.252362 0.022178 0.735261 O\n0.244552 0.477341 0.234821 O\n0.750998 0.522510 0.765117 O\n0.747671 0.982489 0.492227 O\n0.247791 0.017450 0.507882 O\n0.259684 0.483367 0.007262 O\n0.755228 0.517155 0.992390 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zn",
"Ni",
"P",
"W",
"O"
],
"chemical_system": "Ni-O-P-W-Zn",
"density": 4.731866501189325,
"density_atomic": 0.07763291309499289,
"volume": 721.3435354599859,
"volume_molar": 7.7572005479572965,
"formula_full": "Zn4 Ni4 P8 W4 O36",
"formula_reduced": "ZnNiP2WO9",
"formula_anonymous": "ABCD2E9",
"energy": -424.81231198,
"energy_per_atom": -7.5859341425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.16431198,
"band_gap": 1.5939,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.530000Z",
"spacegroup": 19
},
{
"id": "mp-1523099",
"created_at": "2022-09-04T14:39:44.074120Z",
"structure_string": "K4 Ba4 Pr4 W4 O24\n1.0\n8.629935 0.000000 0.000000\n0.000000 8.614556 0.000000\n0.000000 0.000000 8.621084\nK Ba Pr W O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024544 0.229650 0.269126 O\n0.975456 0.770350 0.269126 O\n0.975456 0.229650 0.730874 O\n0.024544 0.770350 0.730874 O\n0.267932 0.023599 0.222791 O\n0.267932 0.976401 0.777209 O\n0.732068 0.976401 0.222791 O\n0.732068 0.023599 0.777209 O\n0.228023 0.262807 0.024530 O\n0.771977 0.262807 0.975470 O\n0.228023 0.737193 0.975470 O\n0.771977 0.737193 0.024530 O\n0.475456 0.270350 0.230874 O\n0.524544 0.729650 0.230874 O\n0.524544 0.270350 0.769126 O\n0.475456 0.729650 0.769126 O\n0.232068 0.476401 0.277209 O\n0.232068 0.523599 0.722791 O\n0.767932 0.523599 0.277209 O\n0.767932 0.476401 0.722791 O\n0.271977 0.237193 0.475470 O\n0.728023 0.237193 0.524530 O\n0.271977 0.762807 0.524530 O\n0.728023 0.762807 0.475470 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-K-O-Pr-W",
"density": 6.188769363605953,
"density_atomic": 0.062410504242540674,
"volume": 640.9177507131071,
"volume_molar": 9.649242275942303,
"formula_full": "K4 Ba4 Pr4 W4 O24",
"formula_reduced": "KBaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.91459585,
"energy_per_atom": -7.92286489625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.67459585,
"band_gap": 2.8049,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.931000Z",
"spacegroup": 48
},
{
"id": "mp-780171",
"created_at": "2022-09-04T14:39:45.345314Z",
"structure_string": "Hg4 H40 N8 Cl16 O4\n1.0\n8.621605 0.000000 0.000000\n0.000000 9.299652 0.000000\n0.000000 0.000000 11.964803\nHg H N Cl O\n4 40 8 16 4\ndirect\n0.000000 0.278579 0.000000 Hg\n0.000000 0.721421 0.000000 Hg\n0.500000 0.721421 0.500000 Hg\n0.500000 0.278579 0.500000 Hg\n0.039519 0.500000 0.675760 H\n0.033973 0.089524 0.298420 H\n0.033973 0.910476 0.298420 H\n0.085489 0.196754 0.521953 H\n0.085489 0.803246 0.521953 H\n0.098582 0.409415 0.389965 H\n0.098582 0.590585 0.389965 H\n0.140390 0.500000 0.268100 H\n0.166978 0.000000 0.378130 H\n0.176594 0.000000 0.233714 H\n0.323406 0.000000 0.733714 H\n0.333022 0.000000 0.878130 H\n0.359610 0.500000 0.768100 H\n0.401418 0.409415 0.889965 H\n0.401418 0.590585 0.889965 H\n0.414511 0.196754 0.021953 H\n0.414511 0.803246 0.021953 H\n0.466027 0.089524 0.798420 H\n0.466027 0.910476 0.798420 H\n0.460481 0.500000 0.175760 H\n0.539519 0.500000 0.824240 H\n0.533973 0.089524 0.201580 H\n0.533973 0.910476 0.201580 H\n0.585489 0.196754 0.978047 H\n0.585489 0.803246 0.978047 H\n0.598582 0.409415 0.110035 H\n0.598582 0.590585 0.110035 H\n0.640390 0.500000 0.231900 H\n0.666978 0.000000 0.121870 H\n0.676594 0.000000 0.266286 H\n0.823406 0.000000 0.766286 H\n0.833022 0.000000 0.621870 H\n0.859610 0.500000 0.731900 H\n0.901418 0.409415 0.610035 H\n0.901418 0.590585 0.610035 H\n0.914511 0.196754 0.478047 H\n0.914511 0.803246 0.478047 H\n0.966027 0.089524 0.701580 H\n0.966027 0.910476 0.701580 H\n0.960481 0.500000 0.324240 H\n0.077165 0.500000 0.342447 N\n0.104248 0.000000 0.303576 N\n0.395752 0.000000 0.803576 N\n0.422835 0.500000 0.842447 N\n0.577165 0.500000 0.157553 N\n0.604248 0.000000 0.196424 N\n0.895752 0.000000 0.696424 N\n0.922835 0.500000 0.657553 N\n0.117334 0.249318 0.818977 Cl\n0.117334 0.750682 0.818977 Cl\n0.201715 0.500000 0.079756 Cl\n0.241748 0.000000 0.557958 Cl\n0.258252 0.000000 0.057958 Cl\n0.298285 0.500000 0.579756 Cl\n0.382666 0.249318 0.318977 Cl\n0.382666 0.750682 0.318977 Cl\n0.617334 0.249318 0.681023 Cl\n0.617334 0.750682 0.681023 Cl\n0.701715 0.500000 0.420244 Cl\n0.741748 0.000000 0.942042 Cl\n0.758252 0.000000 0.442042 Cl\n0.798285 0.500000 0.920244 Cl\n0.882666 0.249318 0.181023 Cl\n0.882666 0.750682 0.181023 Cl\n0.000000 0.261718 0.500000 O\n0.000000 0.738282 0.500000 O\n0.500000 0.738282 0.000000 O\n0.500000 0.261718 0.000000 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Hg",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Hg-N-O",
"density": 2.745273110395721,
"density_atomic": 0.07505370313635545,
"volume": 959.3130917097112,
"volume_molar": 8.02377565442593,
"formula_full": "Hg4 H40 N8 Cl16 O4",
"formula_reduced": "HgH10N2Cl4O",
"formula_anonymous": "ABC2D4E10",
"energy": -316.83027203999995,
"energy_per_atom": -4.400420444999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.3702720399999,
"band_gap": 2.8622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.121000Z",
"spacegroup": 55
},
{
"id": "mp-1195162",
"created_at": "2022-09-04T14:39:44.328429Z",
"structure_string": "Ba6 V4 H24 C20 O56\n1.0\n7.735030 5.249316 0.000000\n-7.735030 5.249316 0.000000\n0.000000 2.730960 18.085442\nBa V H C O\n6 4 24 20 56\ndirect\n0.217182 0.782818 0.250000 Ba\n0.782818 0.217182 0.750000 Ba\n0.850755 0.781749 0.447454 Ba\n0.218251 0.149245 0.052546 Ba\n0.149245 0.218251 0.552546 Ba\n0.781749 0.850755 0.947454 Ba\n0.205948 0.405149 0.343600 V\n0.594851 0.794052 0.156400 V\n0.794052 0.594851 0.656400 V\n0.405149 0.205948 0.843600 V\n0.805638 0.122874 0.459835 H\n0.877126 0.194362 0.040165 H\n0.194362 0.877126 0.540165 H\n0.122874 0.805638 0.959835 H\n0.738935 0.040196 0.539825 H\n0.959804 0.261065 0.960175 H\n0.261065 0.959804 0.460175 H\n0.040196 0.738935 0.039825 H\n0.094366 0.527838 0.113701 H\n0.472162 0.905634 0.386299 H\n0.905634 0.472162 0.886299 H\n0.527838 0.094366 0.613701 H\n0.921357 0.502561 0.125526 H\n0.497439 0.078643 0.374474 H\n0.078643 0.497439 0.874474 H\n0.502561 0.921357 0.625526 H\n0.693930 0.330319 0.411965 H\n0.669681 0.306070 0.088035 H\n0.306070 0.669681 0.588035 H\n0.330319 0.693930 0.911965 H\n0.807921 0.311943 0.350254 H\n0.688057 0.192079 0.149746 H\n0.192079 0.688057 0.649746 H\n0.311943 0.807921 0.850254 H\n0.485446 0.641769 0.379100 C\n0.358231 0.514554 0.120900 C\n0.514554 0.358231 0.620900 C\n0.641769 0.485446 0.879100 C\n0.499449 0.488676 0.410825 C\n0.511324 0.500551 0.089175 C\n0.500551 0.511324 0.589175 C\n0.488676 0.499449 0.910825 C\n0.907316 0.854591 0.170954 C\n0.145409 0.092684 0.329046 C\n0.092684 0.145409 0.829046 C\n0.854591 0.907316 0.670954 C\n0.812909 0.725459 0.235014 C\n0.274541 0.187091 0.264986 C\n0.187091 0.274541 0.764986 C\n0.725459 0.812909 0.735014 C\n0.043036 0.517093 0.459876 C\n0.482907 0.956964 0.040124 C\n0.956964 0.482907 0.540124 C\n0.517093 0.043036 0.959876 C\n0.368778 0.623220 0.342820 O\n0.376780 0.631222 0.157180 O\n0.631222 0.376780 0.657180 O\n0.623220 0.368778 0.842820 O\n0.578903 0.770467 0.391947 O\n0.229533 0.421097 0.108053 O\n0.421097 0.229533 0.608053 O\n0.770467 0.578903 0.891947 O\n0.375317 0.368102 0.412683 O\n0.631898 0.624683 0.087317 O\n0.624683 0.631898 0.587317 O\n0.368102 0.375317 0.912683 O\n0.624162 0.492351 0.433008 O\n0.507649 0.375838 0.066992 O\n0.375838 0.507649 0.566992 O\n0.492351 0.624162 0.933008 O\n0.051599 0.908737 0.163888 O\n0.091263 0.948401 0.336112 O\n0.948401 0.091263 0.836112 O\n0.908737 0.051599 0.663888 O\n0.826326 0.902012 0.128006 O\n0.097988 0.173674 0.371994 O\n0.173674 0.097988 0.871994 O\n0.902012 0.826326 0.628006 O\n0.881411 0.682817 0.282220 O\n0.317183 0.118589 0.217780 O\n0.118589 0.317183 0.717780 O\n0.682817 0.881411 0.782220 O\n0.664773 0.675178 0.233582 O\n0.324822 0.335227 0.266418 O\n0.335227 0.324822 0.766418 O\n0.675178 0.664773 0.733582 O\n0.107899 0.420708 0.445402 O\n0.579292 0.892101 0.054598 O\n0.892101 0.579292 0.554598 O\n0.420708 0.107899 0.945402 O\n0.043937 0.628189 0.417201 O\n0.371811 0.956063 0.082799 O\n0.956063 0.371811 0.582799 O\n0.628189 0.043937 0.917201 O\n0.095052 0.462107 0.291926 O\n0.537893 0.904948 0.208074 O\n0.904948 0.537893 0.708074 O\n0.462107 0.095052 0.791926 O\n0.819880 0.050700 0.498542 O\n0.949300 0.180120 0.001458 O\n0.180120 0.949300 0.501458 O\n0.050700 0.819880 0.998542 O\n0.024693 0.585754 0.117175 O\n0.414246 0.975307 0.382825 O\n0.975307 0.414246 0.882825 O\n0.585754 0.024693 0.617175 O\n0.732792 0.253644 0.393016 O\n0.746356 0.267208 0.106984 O\n0.267208 0.746356 0.606984 O\n0.253644 0.732792 0.893016 O\n",
"nsites": 110,
"nelements": 5,
"elements": [
"Ba",
"V",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-H-O-V",
"density": 2.4739573855523016,
"density_atomic": 0.07489776228724489,
"volume": 1468.6687110641894,
"volume_molar": 8.040481552578472,
"formula_full": "Ba6 V4 H24 C20 O56",
"formula_reduced": "Ba3V2H12(C5O14)2",
"formula_anonymous": "A2B3C10D12E28",
"energy": -785.91820555,
"energy_per_atom": -7.1447109595454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.64620555,
"band_gap": 0.0213999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0287723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.934000Z",
"spacegroup": 15
},
{
"id": "mp-677692",
"created_at": "2022-09-04T14:39:59.330233Z",
"structure_string": "Na20 Zr11 Si10 P8 O72\n1.0\n9.171326 0.000000 0.000000\n4.573506 7.969540 0.000000\n0.052528 0.005673 23.243036\nNa Zr Si P O\n20 11 10 8 72\ndirect\n0.168487 0.316818 0.891446 Na\n0.550995 0.362744 0.778842 Na\n0.802746 0.333265 0.682478 Na\n0.490020 0.687486 0.904497 Na\n0.529021 0.675902 0.568060 Na\n0.856972 0.555295 0.768523 Na\n0.180716 0.682495 0.832342 Na\n0.812234 0.982189 0.940986 Na\n0.818695 0.018517 0.582240 Na\n0.864371 0.008519 0.237630 Na\n0.072009 0.071574 0.768714 Na\n0.194157 0.970196 0.415102 Na\n0.244977 0.011015 0.040325 Na\n0.521402 0.032590 0.493682 Na\n0.119089 0.320128 0.623180 Na\n0.139899 0.350415 0.249654 Na\n0.514321 0.281231 0.061125 Na\n0.845937 0.336370 0.160548 Na\n0.182670 0.669339 0.333675 Na\n0.803372 0.677207 0.086356 Na\n0.173359 0.658163 0.986699 Zr\n0.163927 0.666901 0.475443 Zr\n0.164624 0.662941 0.688566 Zr\n0.508927 0.997075 0.644263 Zr\n0.494920 0.998285 0.849292 Zr\n0.494803 0.004661 0.151153 Zr\n0.502639 0.987048 0.355377 Zr\n0.828774 0.338028 0.316101 Zr\n0.828297 0.335150 0.515177 Zr\n0.838261 0.322070 0.013761 Zr\n0.167674 0.668123 0.187384 Zr\n0.521281 0.341276 0.915589 Si\n0.229480 0.294786 0.742494 Si\n0.476490 0.725603 0.747720 Si\n0.878448 0.663787 0.580987 Si\n0.138544 0.018543 0.914353 Si\n0.536750 0.629903 0.416817 Si\n0.830247 0.042084 0.418986 Si\n0.205955 0.994518 0.257193 Si\n0.874233 0.970692 0.087672 Si\n0.156560 0.382034 0.094468 Si\n0.842011 0.628843 0.915649 P\n0.789230 0.982809 0.739687 P\n0.166931 0.958261 0.578207 P\n0.459198 0.380935 0.580861 P\n0.125012 0.332920 0.411500 P\n0.498388 0.289208 0.251627 P\n0.794878 0.704638 0.249341 P\n0.463790 0.660237 0.087118 P\n0.037815 0.134787 0.974109 O\n0.307897 0.193979 0.803355 O\n0.557666 0.153088 0.896745 O\n0.647979 0.305426 0.973752 O\n0.368201 0.483925 0.634984 O\n0.320729 0.452842 0.936940 O\n0.543834 0.450608 0.867460 O\n0.054841 0.307885 0.722852 O\n0.639288 0.534243 0.475629 O\n0.629059 0.540497 0.737098 O\n0.289952 0.740865 0.742404 O\n0.867224 0.491953 0.570484 O\n0.805517 0.522655 0.960681 O\n0.189693 0.820267 0.927710 O\n0.923783 0.533875 0.860914 O\n0.474444 0.809257 0.810425 O\n0.214207 0.482094 0.749874 O\n0.486405 0.845777 0.696408 O\n0.990199 0.631675 0.639477 O\n0.965806 0.673752 0.946123 O\n0.687328 0.811923 0.300626 O\n0.677749 0.796181 0.906230 O\n0.685050 0.824766 0.581295 O\n0.317552 0.022832 0.912894 O\n0.976995 0.702159 0.529186 O\n0.675061 0.964850 0.784424 O\n0.348166 0.652424 0.416241 O\n0.967252 0.823369 0.745729 O\n0.987060 0.872288 0.145620 O\n0.005197 0.859047 0.419424 O\n0.666185 0.023003 0.406284 O\n0.728055 0.977332 0.676924 O\n0.184876 0.828214 0.247059 O\n0.135819 0.862876 0.626850 O\n0.480858 0.202366 0.578751 O\n0.198331 0.861019 0.520260 O\n0.806625 0.137418 0.481103 O\n0.512452 0.820218 0.416580 O\n0.859902 0.150357 0.367781 O\n0.796777 0.142947 0.744944 O\n0.297770 0.978290 0.318797 O\n0.322528 0.979906 0.588165 O\n0.008511 0.137249 0.575165 O\n0.021443 0.090188 0.860264 O\n0.015208 0.163179 0.253568 O\n0.639952 0.361143 0.580328 O\n0.320896 0.019499 0.207848 O\n0.019306 0.306188 0.458476 O\n0.689206 0.981323 0.094092 O\n0.301563 0.173352 0.412433 O\n0.316526 0.187128 0.097830 O\n0.360641 0.205377 0.688465 O\n0.986797 0.379612 0.074286 O\n0.038152 0.354468 0.352226 O\n0.471675 0.190722 0.300144 O\n0.826837 0.522056 0.251120 O\n0.529853 0.189494 0.194316 O\n0.117218 0.481291 0.156970 O\n0.842742 0.162644 0.083120 O\n0.211160 0.484991 0.051045 O\n0.139890 0.489966 0.423491 O\n0.659768 0.301755 0.260452 O\n0.337921 0.464236 0.248082 O\n0.359416 0.480558 0.527035 O\n0.967763 0.700563 0.252111 O\n0.374338 0.623037 0.137419 O\n0.643623 0.511401 0.080241 O\n0.645729 0.522678 0.360834 O\n0.361251 0.698192 0.031393 O\n0.474055 0.820929 0.100867 O\n0.704943 0.790516 0.192627 O\n0.973767 0.861811 0.031575 O\n",
"nsites": 121,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.0729410715029717,
"density_atomic": 0.07122412617668487,
"volume": 1698.8625413225386,
"volume_molar": 8.455197814657556,
"formula_full": "Na20 Zr11 Si10 P8 O72",
"formula_reduced": "Na20Zr11Si10(PO9)8",
"formula_anonymous": "A8B10C11D20E72",
"energy": -943.24433266,
"energy_per_atom": -7.795407707933885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -893.78033266,
"band_gap": 2.9772000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.824000Z",
"spacegroup": 1
},
{
"id": "mp-559084",
"created_at": "2022-09-04T14:39:49.868516Z",
"structure_string": "Na8 Al6 Ge6 Br2 O24\n1.0\n9.201258 0.000000 0.000000\n0.000000 9.201258 0.000000\n0.000000 0.000000 9.201258\nNa Al Ge Br O\n8 6 6 2 24\ndirect\n0.181112 0.818888 0.818888 Na\n0.318888 0.681112 0.318888 Na\n0.181112 0.181112 0.181112 Na\n0.318888 0.318888 0.681112 Na\n0.681112 0.318888 0.318888 Na\n0.818888 0.818888 0.181112 Na\n0.681112 0.681112 0.681112 Na\n0.818888 0.181112 0.818888 Na\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.500000 0.000000 0.750000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.144920 0.145269 0.430872 O\n0.855080 0.854731 0.430872 O\n0.644920 0.930872 0.645269 O\n0.354731 0.355080 0.930872 O\n0.645269 0.644920 0.930872 O\n0.355080 0.930872 0.354731 O\n0.430872 0.144920 0.145269 O\n0.145269 0.569128 0.855080 O\n0.930872 0.354731 0.355080 O\n0.645269 0.355080 0.069128 O\n0.644920 0.069128 0.354731 O\n0.144920 0.854731 0.569128 O\n0.430872 0.855080 0.854731 O\n0.854731 0.430872 0.855080 O\n0.355080 0.069128 0.645269 O\n0.930872 0.645269 0.644920 O\n0.069128 0.354731 0.644920 O\n0.854731 0.569128 0.144920 O\n0.145269 0.430872 0.144920 O\n0.069128 0.645269 0.355080 O\n0.354731 0.644920 0.069128 O\n0.569128 0.855080 0.145269 O\n0.569128 0.144920 0.854731 O\n0.855080 0.145269 0.569128 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Al",
"Ge",
"Br",
"O"
],
"chemical_system": "Al-Br-Ge-Na-O",
"density": 2.8253214609333304,
"density_atomic": 0.05904949756431196,
"volume": 779.0074750407572,
"volume_molar": 10.19846232127745,
"formula_full": "Na8 Al6 Ge6 Br2 O24",
"formula_reduced": "Na4Al3Ge3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -302.37715586,
"energy_per_atom": -6.573416431739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.82115586,
"band_gap": 3.8809,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.415000Z",
"spacegroup": 218
},
{
"id": "mp-1264155",
"created_at": "2022-09-04T14:39:45.371328Z",
"structure_string": "Ca12 Al12 Si6 H4 O48\n1.0\n7.373267 0.008429 -2.647788\n-3.639514 6.290459 -2.536542\n-0.242476 -0.010475 23.142975\nCa Al Si H O\n12 12 6 4 48\ndirect\n0.002635 0.014348 0.903183 Ca\n0.013974 0.733074 0.672115 Ca\n0.284154 0.281880 0.767424 Ca\n0.021275 0.708256 0.334121 Ca\n0.013500 0.992545 0.235082 Ca\n0.018337 0.997863 0.558760 Ca\n0.296004 0.289951 0.429030 Ca\n0.704106 0.982497 0.686529 Ca\n0.297517 0.304277 0.098189 Ca\n0.682443 0.987436 0.331613 Ca\n0.715749 0.005729 0.998245 Ca\n0.990320 0.705857 0.997803 Ca\n0.241857 0.502490 0.918960 Al\n0.490152 0.247778 0.913707 Al\n0.489117 0.738370 0.754242 Al\n0.250433 0.757040 0.500841 Al\n0.743356 0.250638 0.833803 Al\n0.742163 0.496566 0.749826 Al\n0.496590 0.737087 0.417480 Al\n0.250479 0.757688 0.165958 Al\n0.744019 0.491651 0.415258 Al\n0.753055 0.237083 0.498510 Al\n0.752078 0.241605 0.164578 Al\n0.747927 0.497883 0.080724 Al\n0.238588 0.745722 0.833140 Si\n0.253187 0.501215 0.583368 Si\n0.512017 0.262732 0.584042 Si\n0.257876 0.500888 0.249187 Si\n0.502885 0.749893 0.084068 Si\n0.512929 0.263048 0.250175 Si\n0.658178 0.647880 0.878572 H\n0.374676 0.051629 0.677446 H\n0.394062 0.048042 0.349751 H\n0.370167 0.040992 0.015431 H\n0.422280 0.983956 0.900437 O\n0.271150 0.569156 0.853831 O\n0.895749 0.074283 0.636400 O\n0.982292 0.993716 0.393993 O\n0.016644 0.421152 0.571787 O\n0.275891 0.283066 0.907564 O\n0.261019 0.703838 0.761358 O\n0.996239 0.713517 0.478422 O\n0.429925 0.024113 0.573341 O\n0.415986 0.693499 0.665338 O\n0.228419 0.007260 0.664087 O\n0.708788 0.992338 0.809179 O\n0.290693 0.574706 0.528149 O\n0.772005 0.777926 0.922392 O\n0.974066 0.175554 0.330703 O\n0.012865 0.016060 0.076056 O\n0.544049 0.274572 0.848324 O\n0.019325 0.420415 0.236763 O\n0.301438 0.298162 0.569935 O\n0.277512 0.713916 0.426465 O\n0.546670 0.542838 0.760417 O\n0.711720 0.269815 0.756252 O\n0.425708 0.700209 0.329821 O\n0.437683 0.022940 0.239032 O\n0.246983 0.001825 0.335003 O\n0.709897 0.448358 0.663640 O\n0.722581 0.986836 0.477984 O\n0.294461 0.577369 0.194110 O\n0.785545 0.852627 0.594073 O\n0.008440 0.230189 0.003280 O\n0.004853 0.000025 0.741537 O\n0.994029 0.446937 0.908312 O\n0.003320 0.715764 0.812218 O\n0.577111 0.290092 0.525850 O\n0.300677 0.724320 0.095444 O\n0.545977 0.536519 0.423182 O\n0.304965 0.298597 0.238846 O\n0.445049 0.728499 0.005791 O\n0.709068 0.264136 0.423164 O\n0.224008 0.003072 0.000532 O\n0.714223 0.439259 0.329875 O\n0.712233 0.985395 0.146717 O\n0.803235 0.812168 0.271250 O\n0.579595 0.293607 0.193005 O\n0.562003 0.570941 0.093469 O\n0.700787 0.268991 0.089717 O\n0.719527 0.434507 0.997210 O\n0.001372 0.719393 0.147273 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.7089914981942456,
"density_atomic": 0.07665131712696788,
"volume": 1069.7793994090457,
"volume_molar": 7.85653917730431,
"formula_full": "Ca12 Al12 Si6 H4 O48",
"formula_reduced": "Ca6Al6Si3(HO12)2",
"formula_anonymous": "A2B3C6D6E24",
"energy": -604.64600683,
"energy_per_atom": -7.373731790609757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.67000683,
"band_gap": 0.0115999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.109000Z",
"spacegroup": 1
},
{
"id": "mp-677016",
"created_at": "2022-09-04T14:39:59.157571Z",
"structure_string": "Ca18 Eu2 P12 S3 O48\n1.0\n6.688392 0.000000 0.000000\n0.003298 9.846983 0.000000\n0.008034 0.026380 17.028626\nCa Eu P S O\n18 2 12 3 48\ndirect\n0.238300 0.139719 0.121202 Ca\n0.004279 0.502043 0.164719 Ca\n0.512127 0.496808 0.168586 Ca\n0.254444 0.610632 0.367882 Ca\n0.253826 0.639823 0.623683 Ca\n0.240569 0.744507 0.009325 Ca\n0.766957 0.885433 0.129124 Ca\n0.493410 0.995580 0.334883 Ca\n0.002115 0.002240 0.329362 Ca\n0.001650 0.997073 0.669831 Ca\n0.510069 0.002814 0.666719 Ca\n0.237590 0.112907 0.869954 Ca\n0.763521 0.257815 0.992290 Ca\n0.750059 0.358264 0.375320 Ca\n0.749977 0.388128 0.633216 Ca\n0.489089 0.504851 0.830278 Ca\n0.997731 0.499019 0.835875 Ca\n0.767214 0.863445 0.878209 Ca\n0.754152 0.742171 0.494002 Eu\n0.251439 0.257199 0.505813 Eu\n0.252659 0.326407 0.292393 P\n0.257636 0.392467 0.015207 P\n0.753366 0.724184 0.308872 P\n0.258048 0.780002 0.187776 P\n0.257374 0.828272 0.795979 P\n0.253123 0.899700 0.517667 P\n0.753910 0.100357 0.482498 P\n0.747765 0.171204 0.201627 P\n0.746758 0.217621 0.814161 P\n0.251173 0.275587 0.690902 P\n0.747600 0.611520 0.985082 P\n0.753033 0.673066 0.707890 P\n0.000365 0.499564 0.500185 S\n0.001401 0.000214 0.999900 S\n0.501608 0.499741 0.500029 S\n0.062906 0.322986 0.044789 O\n0.432783 0.295305 0.037939 O\n0.756191 0.320220 0.173097 O\n0.253302 0.329603 0.200261 O\n0.438833 0.408169 0.318860 O\n0.065439 0.406994 0.319393 O\n0.275991 0.527190 0.064387 O\n0.755416 0.579351 0.073694 O\n0.755018 0.603364 0.251650 O\n0.274218 0.638996 0.231055 O\n0.567989 0.723653 0.364261 O\n0.941623 0.725329 0.362579 O\n0.435366 0.795351 0.128521 O\n0.064982 0.768843 0.136855 O\n0.068418 0.817625 0.546277 O\n0.440606 0.819705 0.544938 O\n0.755306 0.818795 0.674585 O\n0.273273 0.833664 0.703966 O\n0.749283 0.864421 0.264902 O\n0.251833 0.898705 0.247179 O\n0.434605 0.909443 0.832350 O\n0.064259 0.908849 0.815988 O\n0.250308 0.926476 0.428773 O\n0.752178 0.964701 0.434152 O\n0.252432 0.035184 0.566234 O\n0.756090 0.074025 0.571310 O\n0.576109 0.091184 0.161045 O\n0.943701 0.091384 0.185075 O\n0.756276 0.099770 0.754109 O\n0.253549 0.135720 0.734794 O\n0.723193 0.165164 0.293488 O\n0.252278 0.180079 0.325064 O\n0.938430 0.180282 0.452971 O\n0.567874 0.181406 0.455601 O\n0.575085 0.195682 0.874656 O\n0.942028 0.234845 0.862992 O\n0.437521 0.274496 0.636154 O\n0.064576 0.276062 0.636900 O\n0.720996 0.357605 0.770570 O\n0.250087 0.395899 0.748207 O\n0.252245 0.422984 0.926178 O\n0.720057 0.477087 0.936001 O\n0.567733 0.591779 0.679886 O\n0.940725 0.591165 0.683226 O\n0.748012 0.671104 0.799926 O\n0.250482 0.680106 0.825649 O\n0.944342 0.675154 0.953883 O\n0.577509 0.713720 0.965192 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"P",
"S",
"O"
],
"chemical_system": "Ca-Eu-O-P-S",
"density": 3.347960775364747,
"density_atomic": 0.07400713268208735,
"volume": 1121.5135216296426,
"volume_molar": 8.137243724695196,
"formula_full": "Ca18 Eu2 P12 S3 O48",
"formula_reduced": "Ca18Eu2P12(SO16)3",
"formula_anonymous": "A2B3C12D18E48",
"energy": -633.0694613100001,
"energy_per_atom": -7.627342907349399,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.58446131,
"band_gap": 0.0608000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4681215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.365000Z",
"spacegroup": 1
},
{
"id": "mp-861480",
"created_at": "2022-09-04T14:39:59.468565Z",
"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.155832 0.000000 0.000000\n3.010433 5.449718 0.000000\n-0.039823 -0.133750 -10.554552\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.671704 0.340311 0.899316 Li\n0.000707 0.001422 0.003116 Li\n0.999323 0.000562 0.487126 Li\n0.340445 0.677523 0.389362 Li\n0.823373 0.649530 0.230888 Nb\n0.162288 0.822552 0.718909 Nb\n0.659355 0.821979 0.719230 Nb\n0.339354 0.164433 0.215861 Fe\n0.824957 0.165570 0.215731 Fe\n0.166022 0.331798 0.705353 Fe\n0.643101 0.283628 0.496734 Sb\n0.320812 0.649258 0.023641 Sb\n0.302311 0.130001 0.594138 O\n0.536460 0.040990 0.344879 O\n0.691534 0.359748 0.108656 O\n0.983925 0.986508 0.308195 O\n0.994129 0.992106 0.818275 O\n0.828946 0.132450 0.596089 O\n0.522594 0.506263 0.325890 O\n0.982655 0.500403 0.325653 O\n0.142504 0.313034 0.108554 O\n0.861924 0.718668 0.607967 O\n0.017067 0.528247 0.813375 O\n0.513883 0.526350 0.810795 O\n0.349204 0.694242 0.606845 O\n0.155508 0.833986 0.106611 O\n0.490988 0.985574 0.816712 O\n0.674625 0.842865 0.109941 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Sb",
"density": 4.5655929880400805,
"density_atomic": 0.07907832078736406,
"volume": 354.0793446447857,
"volume_molar": 7.615413048783756,
"formula_full": "Li4 Nb3 Fe3 Sb2 O16",
"formula_reduced": "Li4Nb3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.21417291,
"energy_per_atom": -7.686220461071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.45417291,
"band_gap": 1.0861999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0002701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.021000Z",
"spacegroup": 1
},
{
"id": "mp-699399",
"created_at": "2022-09-04T14:39:43.698952Z",
"structure_string": "K2 Ba1 Ni1 N6 O12\n1.0\n5.471404 5.770950 0.000000\n-5.471404 5.770950 0.000000\n0.000000 5.630034 5.815493\nK Ba Ni N O\n2 1 1 6 12\ndirect\n0.755156 0.241057 0.503392 K\n0.241057 0.755156 0.503392 K\n0.514087 0.514087 0.991358 Ba\n0.908553 0.908553 0.100927 Ni\n0.775799 0.775799 0.426643 N\n0.785057 0.785057 0.011750 N\n0.830267 0.136158 0.022116 N\n0.136158 0.830267 0.022116 N\n0.233850 0.233850 0.026186 N\n0.226368 0.226368 0.526606 N\n0.830169 0.631735 0.003272 O\n0.827239 0.628837 0.540492 O\n0.628837 0.827239 0.540492 O\n0.631735 0.830169 0.003272 O\n0.200180 0.693468 0.109149 O\n0.693468 0.200180 0.109149 O\n0.204637 0.406500 0.924609 O\n0.406500 0.204637 0.924609 O\n0.394731 0.193102 0.497000 O\n0.193102 0.394731 0.497000 O\n0.097618 0.097618 0.230609 O\n0.096751 0.096751 0.572080 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ni",
"N",
"O"
],
"chemical_system": "Ba-K-N-Ni-O",
"density": 2.487977912828155,
"density_atomic": 0.059904583459881665,
"volume": 367.250696513623,
"volume_molar": 10.05288813005945,
"formula_full": "K2 Ba1 Ni1 N6 O12",
"formula_reduced": "K2BaNi(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -141.51001509,
"energy_per_atom": -6.432273413181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.72501509,
"band_gap": 1.929,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.517000Z",
"spacegroup": 8
}
]
}