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=total_magnetization&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=14",
"results": [
{
"id": "mp-28252",
"created_at": "2022-09-04T14:41:59.879005Z",
"structure_string": "Ba20 Ga8 S32\n1.0\n6.140946 -11.383255 0.000000\n6.140946 11.383255 0.000000\n0.000000 0.000000 12.029547\nBa Ga S\n20 8 32\ndirect\n0.007181 0.507181 0.750000 Ba\n0.492819 0.992819 0.250000 Ba\n0.992819 0.492819 0.250000 Ba\n0.507181 0.007181 0.750000 Ba\n0.064049 0.259677 0.505020 Ba\n0.435951 0.240323 0.005020 Ba\n0.759677 0.564049 0.994980 Ba\n0.740323 0.935951 0.494980 Ba\n0.935951 0.740323 0.494980 Ba\n0.564049 0.759677 0.994980 Ba\n0.240323 0.435951 0.005020 Ba\n0.259677 0.064049 0.505020 Ba\n0.394131 0.597044 0.340418 Ba\n0.105869 0.902956 0.840418 Ba\n0.097044 0.894131 0.159582 Ba\n0.402956 0.605869 0.659582 Ba\n0.605869 0.402956 0.659582 Ba\n0.894131 0.097044 0.159582 Ba\n0.902956 0.105869 0.840418 Ba\n0.597044 0.394131 0.340418 Ba\n0.750202 0.249798 0.500000 Ga\n0.749798 0.250202 0.000000 Ga\n0.249798 0.750202 0.500000 Ga\n0.250202 0.749798 0.000000 Ga\n0.187469 0.187469 0.232525 Ga\n0.312531 0.312531 0.732525 Ga\n0.687469 0.687469 0.267475 Ga\n0.812531 0.812531 0.767475 Ga\n0.144839 0.144839 0.041216 S\n0.355161 0.355161 0.541216 S\n0.644839 0.644839 0.458784 S\n0.855161 0.855161 0.958784 S\n0.835985 0.652446 0.741922 S\n0.664015 0.847554 0.241922 S\n0.152446 0.335985 0.758078 S\n0.347554 0.164015 0.258078 S\n0.164015 0.347554 0.258078 S\n0.335985 0.152446 0.758078 S\n0.847554 0.664015 0.241922 S\n0.652446 0.835985 0.741922 S\n0.959319 0.335278 0.003419 S\n0.540681 0.164722 0.503419 S\n0.030815 0.030815 0.348139 S\n0.835278 0.459319 0.496581 S\n0.040681 0.664722 0.996581 S\n0.459319 0.835278 0.496581 S\n0.164722 0.540681 0.503419 S\n0.335278 0.959319 0.003419 S\n0.812758 0.186466 0.352186 S\n0.687242 0.313534 0.852186 S\n0.686466 0.312758 0.147814 S\n0.813534 0.187242 0.647814 S\n0.187242 0.813534 0.647814 S\n0.312758 0.686466 0.147814 S\n0.313534 0.687242 0.852186 S\n0.186466 0.812758 0.352186 S\n0.969185 0.969185 0.651861 S\n0.530815 0.530815 0.151861 S\n0.469185 0.469185 0.848139 S\n0.664722 0.040681 0.996581 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-S",
"density": 4.275594409595212,
"density_atomic": 0.03567551393747488,
"volume": 1681.8258064945148,
"volume_molar": 16.880319567517482,
"formula_full": "Ba20 Ga8 S32",
"formula_reduced": "Ba5(GaS4)2",
"formula_anonymous": "A2B5C8",
"energy": -310.91165263,
"energy_per_atom": -5.181860877166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.81565263,
"band_gap": 2.6572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.061000Z",
"spacegroup": 64
},
{
"id": "mp-1245172",
"created_at": "2022-09-04T14:41:59.191615Z",
"structure_string": "Ga50 N50\n1.0\n12.480241 0.111280 -0.043559\n0.097266 10.625632 0.080312\n-0.059030 0.081908 10.827111\nGa N\n50 50\ndirect\n0.304951 0.491974 0.396911 Ga\n0.143341 0.408680 0.289372 Ga\n0.839621 0.895666 0.018637 Ga\n0.040890 0.718054 0.716296 Ga\n0.174108 0.199903 0.080304 Ga\n0.344432 0.991708 0.744959 Ga\n0.566426 0.722298 0.787106 Ga\n0.915753 0.233070 0.408970 Ga\n0.505683 0.034651 0.410146 Ga\n0.567080 0.079639 0.121197 Ga\n0.167375 0.711595 0.491366 Ga\n0.326010 0.997548 0.123698 Ga\n0.383372 0.249977 0.259043 Ga\n0.696913 0.351459 0.283431 Ga\n0.157476 0.440279 0.627924 Ga\n0.497833 0.017482 0.908534 Ga\n0.276105 0.178165 0.612461 Ga\n0.398935 0.524578 0.786226 Ga\n0.908023 0.723576 0.529763 Ga\n0.338597 0.477579 0.098487 Ga\n0.689512 0.128767 0.493138 Ga\n0.449985 0.287022 0.560256 Ga\n0.917854 0.536530 0.351336 Ga\n0.790474 0.183802 0.814133 Ga\n0.544575 0.469021 0.369978 Ga\n0.057846 0.767817 0.988290 Ga\n0.801576 0.608061 0.142683 Ga\n0.339124 0.710134 0.268658 Ga\n0.644235 0.810210 0.028294 Ga\n0.789145 0.120657 0.127741 Ga\n0.935348 0.453972 0.808046 Ga\n0.998783 0.224594 0.613722 Ga\n0.317265 0.962861 0.492354 Ga\n0.680450 0.631227 0.552629 Ga\n0.955359 0.754006 0.252299 Ga\n0.147990 0.524659 0.891860 Ga\n0.629254 0.428236 0.753001 Ga\n0.689549 0.904591 0.718975 Ga\n0.819151 0.647996 0.831621 Ga\n0.709143 0.831714 0.290008 Ga\n0.784145 0.400725 0.589594 Ga\n0.919510 0.318610 0.156473 Ga\n0.999689 0.065750 0.079552 Ga\n0.850955 0.007646 0.395789 Ga\n0.539984 0.531522 0.050866 Ga\n0.245152 0.781569 0.732701 Ga\n0.278496 0.747237 0.970982 Ga\n0.432923 0.699154 0.536286 Ga\n0.558719 0.137555 0.706155 Ga\n0.669276 0.357703 0.029884 Ga\n0.528587 0.540525 0.544829 N\n0.162185 0.005276 0.831730 N\n0.579203 0.859173 0.389011 N\n0.715292 0.077650 0.680720 N\n0.851523 0.828440 0.379771 N\n0.718469 0.722657 0.707870 N\n0.889177 0.305877 0.715854 N\n0.313671 0.787346 0.436867 N\n0.195342 0.064744 0.324395 N\n0.439461 0.317606 0.857884 N\n0.660582 0.220222 0.155910 N\n0.537549 0.563286 0.859145 N\n0.324237 0.628208 0.656789 N\n0.828527 0.562696 0.498568 N\n0.209994 0.332697 0.842421 N\n0.104184 0.930031 0.493892 N\n0.986237 0.373921 0.314901 N\n0.479372 0.959745 0.628626 N\n0.419068 0.359098 0.390213 N\n0.788669 0.725710 0.988383 N\n0.089277 0.651924 0.150622 N\n0.143950 0.560276 0.169834 N\n0.146328 0.972832 0.931366 N\n0.320867 0.815158 0.126810 N\n0.669967 0.666865 0.227192 N\n0.292724 0.555283 0.935913 N\n0.066990 0.532144 0.735255 N\n0.704307 0.946835 0.143697 N\n0.589104 0.683840 0.135211 N\n0.034591 0.426329 0.960332 N\n0.538867 0.860857 0.644886 N\n0.144057 0.270154 0.601158 N\n0.130416 0.140699 0.327739 N\n0.262397 0.556204 0.566474 N\n0.444385 0.084626 0.238763 N\n0.973842 0.878143 0.110560 N\n0.420666 0.256016 0.940968 N\n0.045288 0.350641 0.052549 N\n0.989037 0.043757 0.725951 N\n0.789830 0.425142 0.141301 N\n0.764005 0.290217 0.442775 N\n0.500790 0.446371 0.632637 N\n0.569802 0.766708 0.464257 N\n0.217532 0.239126 0.897876 N\n0.022040 0.977043 0.505006 N\n0.851166 0.073105 0.961963 N\n0.596258 0.875159 0.875259 N\n0.937343 0.960633 0.750547 N\n0.260496 0.322148 0.173064 N\n0.684158 0.302548 0.866403 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.842583515624226,
"density_atomic": 0.06965919998094526,
"volume": 1435.5605580792521,
"volume_molar": 8.645147750257411,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -564.6815174999999,
"energy_per_atom": -5.6468151749999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.6315175,
"band_gap": 0.0165000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.008000Z",
"spacegroup": 1
},
{
"id": "mp-1522018",
"created_at": "2022-09-04T14:42:02.568776Z",
"structure_string": "K1 Pr1 Al1 Bi1 O6\n1.0\n0.000000 -4.009601 -4.009601\n4.009601 0.000000 -4.009601\n4.009601 -4.009601 0.000000\nK Pr Al Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.761617 0.238383 0.238383 O\n0.238383 0.761617 0.761617 O\n0.761617 0.238383 0.761617 O\n0.238383 0.761617 0.238383 O\n0.761617 0.761617 0.238383 O\n0.238383 0.238383 0.761617 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-K-O-Pr",
"density": 6.594096482624454,
"density_atomic": 0.07756513120416986,
"volume": 128.92391007084902,
"volume_molar": 7.763979337762343,
"formula_full": "K1 Pr1 Al1 Bi1 O6",
"formula_reduced": "KPrAlBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.39928799,
"energy_per_atom": -6.739928799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.27728799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.011000Z",
"spacegroup": 216
},
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.97535921,
"band_gap": 1.3723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-1033973",
"created_at": "2022-09-04T14:42:00.667999Z",
"structure_string": "K1 Na1 Mg14 O15\n1.0\n8.493266 0.000000 0.000000\n0.000000 8.841619 0.000000\n0.000000 0.000000 4.389545\nK Na Mg O\n1 1 14 15\ndirect\n0.071704 0.000000 -0.000000 K\n0.989666 0.500000 -0.000000 Na\n0.520906 0.000000 -0.000000 Mg\n0.500559 0.500000 -0.000000 Mg\n0.995570 0.257790 0.500000 Mg\n0.995570 0.742210 0.500000 Mg\n0.497113 0.246423 0.500000 Mg\n0.497113 0.753577 0.500000 Mg\n0.245976 0.000000 0.500000 Mg\n0.243140 0.500000 0.500000 Mg\n0.768646 0.000000 0.500000 Mg\n0.750290 0.500000 0.500000 Mg\n0.240218 0.282796 0.000000 Mg\n0.240218 0.717204 0.000000 Mg\n0.761231 0.247040 0.000000 Mg\n0.761231 0.752960 -0.000000 Mg\n0.266355 0.500000 -0.000000 O\n0.746736 0.000000 -0.000000 O\n0.728718 0.500000 -0.000000 O\n0.246433 0.239056 0.500000 O\n0.246433 0.760944 0.500000 O\n0.744508 0.247249 0.500000 O\n0.744508 0.752751 0.500000 O\n0.004412 0.000000 0.500000 O\n0.001607 0.500000 0.500000 O\n0.482372 0.000000 0.500000 O\n0.491995 0.500000 0.500000 O\n0.002806 0.257561 -0.000000 O\n0.002806 0.742439 -0.000000 O\n0.480580 0.232899 -0.000000 O\n0.480580 0.767101 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Na",
"Mg",
"O"
],
"chemical_system": "K-Mg-Na-O",
"density": 3.235893119775078,
"density_atomic": 0.09404499025514583,
"volume": 329.6294668742739,
"volume_molar": 6.403467897292369,
"formula_full": "K1 Na1 Mg14 O15",
"formula_reduced": "KNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -182.13284891,
"energy_per_atom": -5.875253190645162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.82784891,
"band_gap": 3.8764,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.975000Z",
"spacegroup": 25
},
{
"id": "mp-4658",
"created_at": "2022-09-04T14:42:01.019479Z",
"structure_string": "La2 B6 O12\n1.0\n4.116882 5.024382 0.000000\n-4.116882 5.024382 0.000000\n0.000000 3.996022 5.227959\nLa B O\n2 6 12\ndirect\n0.202193 0.797807 0.750000 La\n0.797807 0.202193 0.250000 La\n0.777064 0.222936 0.750000 B\n0.796681 0.658074 0.418739 B\n0.341926 0.203319 0.081261 B\n0.222936 0.777064 0.250000 B\n0.658074 0.796681 0.918739 B\n0.203319 0.341926 0.581261 B\n0.788407 0.416551 0.510603 O\n0.583449 0.211593 0.989397 O\n0.989918 0.220872 0.784195 O\n0.779128 0.010082 0.715805 O\n0.010082 0.779128 0.215805 O\n0.220872 0.989918 0.284195 O\n0.618495 0.788004 0.500474 O\n0.211996 0.381505 0.999526 O\n0.381505 0.211996 0.499526 O\n0.788004 0.618495 0.000474 O\n0.416551 0.788407 0.010603 O\n0.211593 0.583449 0.489397 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.10507847847157,
"density_atomic": 0.09247338529667154,
"volume": 216.2784452611564,
"volume_molar": 6.512296203583195,
"formula_full": "La2 B6 O12",
"formula_reduced": "La(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -173.15243704,
"energy_per_atom": -8.657621852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.90843704,
"band_gap": 4.543200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.902000Z",
"spacegroup": 15
},
{
"id": "mp-1233479",
"created_at": "2022-09-04T14:42:06.608407Z",
"structure_string": "Mg1 I8 O12 F24\n1.0\n8.759320 -0.026831 0.062628\n-0.056144 8.756202 -4.163789\n0.074533 -0.114336 10.194514\nMg I O F\n1 8 12 24\ndirect\n0.523230 0.892281 0.592175 Mg\n0.728171 0.573446 0.929450 I\n0.232707 0.913950 0.068358 I\n0.267557 0.425764 0.075069 I\n0.780280 0.092580 0.946830 I\n0.604431 0.642955 0.303258 I\n0.098509 0.836319 0.687851 I\n0.399253 0.336457 0.685776 I\n0.903384 0.156408 0.309297 I\n0.517362 0.507050 0.771572 O\n0.013471 0.981980 0.221959 O\n0.469082 0.476464 0.202726 O\n0.000728 0.018019 0.782023 O\n0.627524 0.696383 0.148244 O\n0.126426 0.790037 0.841134 O\n0.373093 0.288289 0.838160 O\n0.890178 0.200152 0.147370 O\n0.269399 0.598721 0.057583 O\n0.777737 0.908617 0.939822 O\n0.724751 0.393293 0.932259 O\n0.229147 0.089801 0.057883 O\n0.418504 0.800536 0.394223 F\n0.412432 0.351784 0.508328 F\n0.093138 0.858971 0.514725 F\n0.553532 0.686356 0.557083 F\n0.786689 0.331812 0.413781 F\n0.907099 0.145470 0.487061 F\n0.206030 0.658072 0.569190 F\n0.697103 0.877772 0.463205 F\n0.716855 0.051571 0.271727 F\n0.215906 0.445438 0.717711 F\n0.301429 0.934184 0.709767 F\n0.790200 0.517381 0.244139 F\n0.636384 0.025959 0.772760 F\n0.155973 0.500718 0.254463 F\n0.345135 0.987849 0.243887 F\n0.848607 0.502575 0.752905 F\n0.594553 0.161418 0.052689 F\n0.071025 0.356491 0.980229 F\n0.421856 0.844932 0.967131 F\n0.917349 0.649754 0.027221 F\n0.564504 0.195377 0.610097 F\n0.071982 0.287891 0.373532 F\n0.280414 0.160859 0.570090 F\n0.922593 0.715918 0.624006 F\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Mg",
"I",
"O",
"F"
],
"chemical_system": "F-I-Mg-O",
"density": 3.603195893582217,
"density_atomic": 0.05786403763452184,
"volume": 777.6851018283052,
"volume_molar": 10.407398111477749,
"formula_full": "Mg1 I8 O12 F24",
"formula_reduced": "MgI8(OF2)12",
"formula_anonymous": "AB8C12D24",
"energy": -188.95694144,
"energy_per_atom": -4.199043143111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.62494144,
"band_gap": 0.7785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.402000Z",
"spacegroup": 1
},
{
"id": "mp-18906",
"created_at": "2022-09-04T14:42:01.495915Z",
"structure_string": "Cr4 P4 O16\n1.0\n4.740524 -0.021471 0.000000\n1.053497 8.713399 0.000000\n0.000000 0.000000 6.315424\nCr P O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.478309 0.173897 0.250000 P\n0.978309 0.673897 0.250000 P\n0.021691 0.326103 0.750000 P\n0.521691 0.826103 0.750000 P\n0.078226 0.143508 0.750000 O\n0.578226 0.643508 0.750000 O\n0.421774 0.356492 0.250000 O\n0.921774 0.856492 0.250000 O\n0.176148 0.110867 0.250000 O\n0.676148 0.610867 0.250000 O\n0.323852 0.389133 0.750000 O\n0.823852 0.889133 0.750000 O\n0.868344 0.377219 0.953202 O\n0.368344 0.877219 0.953202 O\n0.631656 0.122781 0.453202 O\n0.131656 0.622781 0.453202 O\n0.631656 0.122781 0.046798 O\n0.131656 0.622781 0.046798 O\n0.868344 0.377219 0.546798 O\n0.368344 0.877219 0.546798 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.7400383872845913,
"density_atomic": 0.09195111891017625,
"volume": 261.0082431236616,
"volume_molar": 6.5492849150458,
"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -201.34258728,
"energy_per_atom": -8.38927447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.35458728,
"band_gap": 1.5961,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.232000Z",
"spacegroup": 63
},
{
"id": "mp-1096927",
"created_at": "2022-09-04T14:42:03.090120Z",
"structure_string": "Cs1 Ca1 Cl3\n1.0\n5.461911 -0.000324 -0.003548\n0.002582 5.462037 0.002731\n0.000571 -0.000279 5.464458\nCs Ca Cl\n1 1 3\ndirect\n0.000654 0.006929 0.002447 Cs\n0.499482 0.511965 0.500546 Ca\n0.999604 0.515483 0.506684 Cl\n0.497665 0.012511 0.499302 Cl\n0.502594 0.513114 0.001022 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-Cs",
"density": 2.8453758182718136,
"density_atomic": 0.03067069394949816,
"volume": 163.02206947886197,
"volume_molar": 19.634836987764135,
"formula_full": "Cs1 Ca1 Cl3",
"formula_reduced": "CsCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.65690194,
"energy_per_atom": -4.331380388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.81490194,
"band_gap": 5.3473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.107000Z",
"spacegroup": 99
},
{
"id": "mp-1033422",
"created_at": "2022-09-04T14:42:01.888121Z",
"structure_string": "Ba1 Mg6 C1 O8\n1.0\n8.665326 -0.000000 0.000000\n0.000000 4.656475 0.000000\n0.000000 0.000000 4.656475\nBa Mg C O\n1 6 1 8\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269090 -0.000000 0.500000 Mg\n0.730910 0.000000 0.500000 Mg\n0.269090 0.500000 0.000000 Mg\n0.730910 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 C\n0.286858 0.000000 0.000000 O\n0.713142 -0.000000 -0.000000 O\n0.253026 0.500000 0.500000 O\n0.746974 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.739876189741427,
"density_atomic": 0.08515703374706425,
"volume": 187.8881790026134,
"volume_molar": 7.071806631836339,
"formula_full": "Ba1 Mg6 C1 O8",
"formula_reduced": "BaMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -92.55360523,
"energy_per_atom": -5.784600326875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.05760523,
"band_gap": 1.1792999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.898000Z",
"spacegroup": 123
},
{
"id": "mp-558806",
"created_at": "2022-09-04T14:42:02.809339Z",
"structure_string": "Hg4 Te8 C8 N8 F64\n1.0\n9.978041 0.000000 0.000000\n0.000000 11.023660 0.000000\n0.000000 0.000000 13.099678\nHg Te C N F\n4 8 8 8 64\ndirect\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.273328 0.422984 0.806111 Te\n0.726672 0.077016 0.306111 Te\n0.226672 0.922984 0.193889 Te\n0.726672 0.577016 0.193889 Te\n0.226672 0.422984 0.306111 Te\n0.273328 0.922984 0.693889 Te\n0.773328 0.577016 0.693889 Te\n0.773328 0.077016 0.806111 Te\n0.646661 0.737803 0.022121 C\n0.353339 0.762197 0.522121 C\n0.146661 0.762197 0.022121 C\n0.146661 0.262197 0.477879 C\n0.353339 0.262197 0.977879 C\n0.646661 0.237803 0.477879 C\n0.853339 0.237803 0.977879 C\n0.853339 0.737803 0.522121 C\n0.371158 0.376864 0.932165 N\n0.128842 0.876864 0.067835 N\n0.871158 0.123136 0.932165 N\n0.628842 0.623136 0.067835 N\n0.128842 0.376864 0.432165 N\n0.371158 0.876864 0.567835 N\n0.871158 0.623136 0.567835 N\n0.628842 0.123136 0.432165 N\n0.174693 0.278395 0.796674 F\n0.903373 0.641422 0.781882 F\n0.886865 0.332639 0.916144 F\n0.674693 0.721605 0.703326 F\n0.132826 0.071622 0.190822 F\n0.276148 0.740431 0.991014 F\n0.613135 0.332639 0.416144 F\n0.131600 0.995764 0.622143 F\n0.723852 0.259569 0.008986 F\n0.368400 0.495764 0.377857 F\n0.096627 0.358578 0.218118 F\n0.867174 0.428378 0.690822 F\n0.325307 0.778395 0.203326 F\n0.903373 0.141422 0.718118 F\n0.223852 0.240431 0.008986 F\n0.825307 0.221605 0.296674 F\n0.113135 0.667361 0.083856 F\n0.932327 0.243833 0.062744 F\n0.631600 0.004236 0.877857 F\n0.674693 0.221605 0.796674 F\n0.632826 0.428378 0.190822 F\n0.868400 0.004236 0.377857 F\n0.631600 0.504236 0.622143 F\n0.596627 0.141422 0.218118 F\n0.886865 0.832639 0.583856 F\n0.596627 0.641422 0.281882 F\n0.932327 0.743833 0.437256 F\n0.223852 0.740431 0.491014 F\n0.186578 0.478046 0.686868 F\n0.613135 0.832639 0.083856 F\n0.067673 0.256167 0.562744 F\n0.686578 0.521954 0.813132 F\n0.113135 0.167361 0.416144 F\n0.386865 0.167361 0.916144 F\n0.686578 0.021954 0.686868 F\n0.313422 0.978046 0.313132 F\n0.776148 0.759569 0.991014 F\n0.867174 0.928378 0.809178 F\n0.067673 0.756167 0.937256 F\n0.868400 0.504236 0.122143 F\n0.131600 0.495764 0.877857 F\n0.776148 0.259569 0.508986 F\n0.186578 0.978046 0.813132 F\n0.276148 0.240431 0.508986 F\n0.325307 0.278395 0.296674 F\n0.174693 0.778395 0.703326 F\n0.567673 0.243833 0.562744 F\n0.632826 0.928378 0.309178 F\n0.567673 0.743833 0.937256 F\n0.403373 0.358578 0.718118 F\n0.096627 0.858578 0.281882 F\n0.368400 0.995764 0.122143 F\n0.403373 0.858578 0.781882 F\n0.367174 0.571622 0.809178 F\n0.825307 0.721605 0.203326 F\n0.432327 0.756167 0.437256 F\n0.813422 0.521954 0.313132 F\n0.386865 0.667361 0.583856 F\n0.367174 0.071622 0.690822 F\n0.313422 0.478046 0.186868 F\n0.723852 0.759569 0.491014 F\n0.432327 0.256167 0.062744 F\n0.813422 0.021954 0.186868 F\n0.132826 0.571622 0.309178 F\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Hg",
"Te",
"C",
"N",
"F"
],
"chemical_system": "C-F-Hg-N-Te",
"density": 3.742191608877457,
"density_atomic": 0.06384929595125921,
"volume": 1440.892943756659,
"volume_molar": 9.431804486297134,
"formula_full": "Hg4 Te8 C8 N8 F64",
"formula_reduced": "HgTe2C2(NF8)2",
"formula_anonymous": "AB2C2D2E16",
"energy": -459.05632692,
"energy_per_atom": -4.989742683913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.60032691999993,
"band_gap": 2.0982000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.463000Z",
"spacegroup": 61
},
{
"id": "mp-703516",
"created_at": "2022-09-04T14:42:22.363134Z",
"structure_string": "K8 Ti4 H8 O12 F16\n1.0\n14.523193 0.000000 0.000000\n0.000000 6.140077 0.000000\n0.000000 4.285692 7.437987\nK Ti H O F\n8 4 8 12 16\ndirect\n0.914056 0.735073 0.710424 K\n0.585944 0.735073 0.210424 K\n0.085944 0.264927 0.289576 K\n0.414056 0.264927 0.789576 K\n0.710839 0.304526 0.787698 K\n0.789161 0.304526 0.287698 K\n0.289161 0.695474 0.212302 K\n0.210839 0.695474 0.712302 K\n0.901896 0.931458 0.133547 Ti\n0.598104 0.931458 0.633547 Ti\n0.098104 0.068542 0.866453 Ti\n0.401896 0.068542 0.366453 Ti\n0.903843 0.243179 0.689670 H\n0.596157 0.243179 0.189670 H\n0.096157 0.756821 0.310330 H\n0.403843 0.756821 0.810330 H\n0.903225 0.448674 0.483907 H\n0.596775 0.448674 0.983907 H\n0.096775 0.551326 0.516093 H\n0.403225 0.551326 0.016093 H\n0.793627 0.837302 0.057756 O\n0.706373 0.837302 0.557756 O\n0.206373 0.162698 0.942244 O\n0.293627 0.162698 0.442244 O\n0.781979 0.830372 0.230403 O\n0.718021 0.830372 0.730403 O\n0.218021 0.169628 0.769597 O\n0.281979 0.169628 0.269597 O\n0.863214 0.347097 0.587808 O\n0.636786 0.347097 0.087808 O\n0.136786 0.652903 0.412192 O\n0.363214 0.652903 0.912192 O\n0.875153 0.282391 0.000625 F\n0.624847 0.282391 0.500625 F\n0.124847 0.717609 0.999375 F\n0.375153 0.717609 0.499375 F\n0.924784 0.967289 0.345206 F\n0.575216 0.967289 0.845206 F\n0.075216 0.032711 0.654794 F\n0.424784 0.032711 0.154794 F\n0.951858 0.593558 0.262677 F\n0.548142 0.593558 0.762677 F\n0.048142 0.406442 0.737323 F\n0.451858 0.406442 0.237323 F\n0.952517 0.964396 0.898155 F\n0.547483 0.964396 0.398155 F\n0.047483 0.035604 0.101845 F\n0.452517 0.035604 0.601845 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-Ti",
"density": 2.524300982547448,
"density_atomic": 0.0723685541843363,
"volume": 663.2715070931911,
"volume_molar": 8.321488287109448,
"formula_full": "K8 Ti4 H8 O12 F16",
"formula_reduced": "K2TiH2O3F4",
"formula_anonymous": "AB2C2D3E4",
"energy": -282.08717877000004,
"energy_per_atom": -5.876816224375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.45117877,
"band_gap": 2.3695,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.598000Z",
"spacegroup": 14
}
]
}