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=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=84",
"results": [
{
"id": "mp-1202391",
"created_at": "2022-09-04T14:46:18.658460Z",
"structure_string": "K2 P2 H12 C4 N8 O8\n1.0\n5.207738 0.000000 5.754704\n5.207738 0.000000 -5.754704\n-5.207738 6.434079 0.000000\nK P H C N O\n2 2 12 4 8 8\ndirect\n0.678770 0.321230 0.000000 K\n0.428770 0.571230 0.500000 K\n0.108975 0.891025 0.500000 P\n0.358975 0.641025 0.000000 P\n0.823367 0.917941 0.970706 H\n0.082059 0.176633 0.029294 H\n0.802765 0.397339 0.470706 H\n0.602661 0.197235 0.529294 H\n0.872184 0.786063 0.104661 H\n0.213937 0.127816 0.895339 H\n0.068598 0.482477 0.604661 H\n0.517523 0.931402 0.395339 H\n0.221355 0.229918 0.588805 H\n0.770082 0.778645 0.411195 H\n0.108887 0.617450 0.088805 H\n0.382550 0.891113 0.911195 H\n0.024039 0.091381 0.279625 C\n0.908619 0.975961 0.720375 C\n0.938245 0.505586 0.779625 C\n0.494414 0.061755 0.220375 C\n0.127599 0.088554 0.460496 N\n0.911446 0.872401 0.539504 N\n0.121942 0.582897 0.960496 N\n0.417103 0.878058 0.039504 N\n0.879177 0.919359 0.107859 N\n0.080641 0.120823 0.892141 N\n0.938500 0.478681 0.607859 N\n0.521319 0.061500 0.392141 N\n0.062896 0.252267 0.277045 O\n0.747733 0.937104 0.722955 O\n0.774778 0.464149 0.777045 O\n0.535851 0.225222 0.222955 O\n0.303089 0.955441 0.698030 O\n0.044559 0.696911 0.301970 O\n0.492589 0.644941 0.198030 O\n0.355059 0.507411 0.801970 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-P",
"density": 1.8960066721976832,
"density_atomic": 0.09334993053759624,
"volume": 385.64570742236566,
"volume_molar": 6.451146482186841,
"formula_full": "K2 P2 H12 C4 N8 O8",
"formula_reduced": "KPH6C2(NO)4",
"formula_anonymous": "ABC2D4E4F6",
"energy": -237.87957082000003,
"energy_per_atom": -6.6077658561111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.49557082,
"band_gap": 5.2859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.413000Z",
"spacegroup": 43
},
{
"id": "mp-1223658",
"created_at": "2022-09-04T14:46:20.371398Z",
"structure_string": "K1 Al3 Fe2 Si2 H2 O12\n1.0\n-2.654370 4.666967 0.466376\n-0.000295 0.051354 -10.528229\n-5.320052 -0.011263 0.978483\nK Al Fe Si H O\n1 3 2 2 2 12\ndirect\n0.989034 0.000108 0.004691 K\n0.343267 0.500487 0.826549 Al\n0.325557 0.230909 0.418571 Al\n0.657721 0.768453 0.594969 Al\n0.662285 0.499162 0.173476 Fe\n0.003018 0.500536 0.500008 Fe\n0.652637 0.229206 0.748499 Si\n0.329759 0.770321 0.248352 Si\n0.048686 0.310116 0.055409 H\n0.025994 0.691343 0.907940 H\n0.040187 0.403956 0.097096 O\n0.025880 0.597493 0.876210 O\n0.421611 0.171152 0.644394 O\n0.573161 0.181354 0.050864 O\n0.562816 0.815359 0.356342 O\n0.411899 0.830478 0.957792 O\n0.329648 0.403051 0.498194 O\n0.633033 0.391945 0.803638 O\n0.642617 0.596511 0.567597 O\n0.336190 0.607909 0.165813 O\n0.976487 0.181911 0.497667 O\n0.008511 0.818241 0.505930 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-O-Si",
"density": 3.0577113099553506,
"density_atomic": 0.08406240005646452,
"volume": 261.71034832722654,
"volume_molar": 7.163893436250858,
"formula_full": "K1 Al3 Fe2 Si2 H2 O12",
"formula_reduced": "KAl3Fe2Si2(HO6)2",
"formula_anonymous": "AB2C2D2E3F12",
"energy": -166.34059504,
"energy_per_atom": -7.560936138181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.58459504,
"band_gap": 3.5502,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.957000Z",
"spacegroup": 1
},
{
"id": "mp-1221241",
"created_at": "2022-09-04T14:46:24.749128Z",
"structure_string": "Na1 Mg6 Al3 Si6 B3 O30\n1.0\n0.000000 0.000000 -8.001441\n0.000000 -9.989445 2.667147\n-8.651113 4.994722 2.667147\nNa Mg Al Si B O\n1 6 3 6 3 30\ndirect\n0.038334 0.000000 0.000000 Na\n0.078922 0.272900 0.635267 Mg\n0.443655 0.364733 0.637633 Mg\n0.806022 0.362367 0.727100 Mg\n0.070505 0.632533 0.255215 Mg\n0.815290 0.744785 0.377319 Mg\n0.437972 0.622681 0.367467 Mg\n0.815420 0.155423 0.832822 Al\n0.982597 0.167178 0.322601 Al\n0.659996 0.677399 0.844577 Al\n0.430939 0.810915 0.178630 Si\n0.252308 0.821370 0.632285 Si\n0.620023 0.367715 0.189085 Si\n0.426699 0.187883 0.821612 Si\n0.605086 0.178388 0.366270 Si\n0.238816 0.633730 0.812117 Si\n0.818202 0.831722 0.170305 B\n0.647897 0.829695 0.661417 B\n0.986480 0.338583 0.168278 B\n0.708557 0.515141 0.805191 O\n0.903367 0.194809 0.709950 O\n0.193416 0.290050 0.484859 O\n0.701100 0.807159 0.531009 O\n0.170091 0.468991 0.276150 O\n0.893941 0.723850 0.192841 O\n0.465470 0.993479 0.267722 O\n0.197748 0.732278 0.725757 O\n0.471991 0.274243 0.006521 O\n0.637237 0.794776 0.203440 O\n0.433797 0.796560 0.591336 O\n0.842461 0.408664 0.205224 O\n0.625956 0.212516 0.799526 O\n0.826431 0.200474 0.412990 O\n0.413440 0.587010 0.787484 O\n0.794428 0.833276 0.029203 O\n0.765225 0.970797 0.804073 O\n0.961152 0.195927 0.166724 O\n0.948363 0.981790 0.306318 O\n0.642045 0.693682 0.675472 O\n0.966573 0.324528 0.018210 O\n0.301483 0.748525 0.997177 O\n0.304306 0.002823 0.751349 O\n0.552957 0.248651 0.251475 O\n0.322804 0.716394 0.246821 O\n0.075983 0.753179 0.469572 O\n0.606411 0.530428 0.283606 O\n0.315788 0.258662 0.734601 O\n0.581187 0.265399 0.524061 O\n0.057126 0.475939 0.741338 O\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Mg-Na-O-Si",
"density": 2.2349803332606433,
"density_atomic": 0.07086218312024337,
"volume": 691.4830709753007,
"volume_molar": 8.498384462388431,
"formula_full": "Na1 Mg6 Al3 Si6 B3 O30",
"formula_reduced": "NaMg6Al3Si6(BO10)3",
"formula_anonymous": "AB3C3D6E6F30",
"energy": -362.75103502,
"energy_per_atom": -7.403082347346939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.14103502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.336000Z",
"spacegroup": 146
},
{
"id": "mp-769078",
"created_at": "2022-09-04T14:46:24.543016Z",
"structure_string": "Na2 Li3 Ti3 Al1 P6 O24\n1.0\n7.633845 -4.362247 0.000000\n7.633845 4.362247 0.000000\n5.141104 0.000000 7.132590\nNa Li Ti Al P O\n2 3 3 1 6 24\ndirect\n0.004651 0.004651 0.004651 Na\n0.496293 0.496293 0.496293 Na\n0.656065 0.241166 0.847677 Li\n0.241166 0.847677 0.656065 Li\n0.847677 0.656065 0.241166 Li\n0.649283 0.649283 0.649283 Ti\n0.142863 0.142863 0.142863 Ti\n0.358083 0.358083 0.358083 Ti\n0.849782 0.849782 0.849782 Al\n0.241266 0.542010 0.964933 P\n0.964933 0.241266 0.542010 P\n0.542010 0.964933 0.241266 P\n0.461554 0.043258 0.750166 P\n0.043258 0.750166 0.461554 P\n0.750166 0.461554 0.043258 P\n0.069844 0.727595 0.936264 O\n0.407719 0.572549 0.775838 O\n0.210702 0.371807 0.993938 O\n0.133012 0.273907 0.516299 O\n0.936264 0.069844 0.727595 O\n0.775838 0.407719 0.572549 O\n0.516299 0.133012 0.273907 O\n0.572549 0.775838 0.407719 O\n0.630433 0.005032 0.793650 O\n0.278616 0.063994 0.918604 O\n0.273907 0.516299 0.133012 O\n0.005032 0.793650 0.630433 O\n0.993938 0.210702 0.371807 O\n0.706150 0.482982 0.881209 O\n0.727595 0.936264 0.069844 O\n0.371807 0.993938 0.210702 O\n0.445059 0.225037 0.580724 O\n0.482982 0.881209 0.706150 O\n0.225037 0.580724 0.445059 O\n0.063994 0.918604 0.278616 O\n0.881209 0.706150 0.482982 O\n0.793650 0.630433 0.005032 O\n0.580724 0.445059 0.225037 O\n0.918604 0.278616 0.063994 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.8216720267346913,
"density_atomic": 0.08209822370199246,
"volume": 475.0407285493255,
"volume_molar": 7.335287523223048,
"formula_full": "Na2 Li3 Ti3 Al1 P6 O24",
"formula_reduced": "Na2Li3Ti3Al(PO4)6",
"formula_anonymous": "AB2C3D3E6F24",
"energy": -299.68714794,
"energy_per_atom": -7.684285844615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.19914794,
"band_gap": 0.0697999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.494000Z",
"spacegroup": 146
},
{
"id": "mp-1236170",
"created_at": "2022-09-04T14:46:20.424596Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.488195 3.360782 -3.561949\n-5.488197 3.360791 3.561955\n0.274865 0.000007 7.532718\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.007154 0.992843 0.006554 Ba\n0.787949 0.212053 0.410548 Li\n0.003143 0.996858 0.507660 Al\n0.473900 0.982997 0.511349 Al\n0.017003 0.526100 0.511350 Al\n0.272178 0.727822 0.877744 P\n0.721958 0.278042 0.105930 P\n0.312511 0.687488 0.331278 H\n0.692114 0.307885 0.666946 H\n0.335812 0.664188 0.108407 O\n0.661466 0.338533 0.877127 O\n0.132365 0.867636 0.775295 O\n0.864860 0.135141 0.230336 O\n0.119708 0.510362 0.785240 O\n0.489638 0.880291 0.785239 O\n0.507625 0.122994 0.209733 O\n0.877005 0.492375 0.209732 O\n0.303601 0.696398 0.455879 O\n0.698580 0.301420 0.539999 O\n0.795583 0.967414 0.612841 O\n0.032587 0.204418 0.612841 O\n0.976562 0.792720 0.403093 O\n0.207280 0.023438 0.403092 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 2.995648500457424,
"density_atomic": 0.08085564515188308,
"volume": 284.4575657864792,
"volume_molar": 7.448015223535383,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -157.51891942,
"energy_per_atom": -6.848648670434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.90091942,
"band_gap": 1.9554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.193000Z",
"spacegroup": 8
},
{
"id": "mp-1195423",
"created_at": "2022-09-04T14:46:18.244366Z",
"structure_string": "Ba8 Na2 Ga4 B16 Br6 O36\n1.0\n12.390143 0.000000 0.000000\n0.000000 12.390143 0.000000\n0.000000 0.000000 6.989228\nBa Na Ga B Br O\n8 2 4 16 6 36\ndirect\n0.983271 0.273917 0.012377 Ba\n0.016729 0.726083 0.012377 Ba\n0.516729 0.773917 0.512377 Ba\n0.483271 0.226083 0.512377 Ba\n0.726083 0.016729 0.012377 Ba\n0.273917 0.983271 0.012377 Ba\n0.773917 0.516729 0.512377 Ba\n0.226083 0.483271 0.512377 Ba\n0.000000 0.000000 0.359569 Na\n0.500000 0.500000 0.859569 Na\n0.798174 0.201826 0.517604 Ga\n0.201826 0.798174 0.517604 Ga\n0.701826 0.701826 0.017604 Ga\n0.298174 0.298174 0.017604 Ga\n0.036778 0.232656 0.552912 B\n0.963222 0.767344 0.552912 B\n0.463222 0.732656 0.052912 B\n0.536778 0.267344 0.052912 B\n0.767344 0.963222 0.552912 B\n0.232656 0.036778 0.552912 B\n0.732656 0.463222 0.052912 B\n0.267344 0.536778 0.052912 B\n0.733014 0.266986 0.142929 B\n0.266986 0.733014 0.142929 B\n0.766986 0.766986 0.642929 B\n0.233014 0.233014 0.642929 B\n0.683817 0.316183 0.818138 B\n0.316183 0.683817 0.818138 B\n0.816183 0.816183 0.318138 B\n0.183817 0.183817 0.318138 B\n0.000000 0.000000 0.933848 Br\n0.500000 0.500000 0.433848 Br\n0.000000 0.500000 0.782625 Br\n0.500000 0.000000 0.282625 Br\n0.500000 0.000000 0.782625 Br\n0.000000 0.500000 0.282625 Br\n0.752502 0.247498 0.937092 O\n0.247498 0.752502 0.937092 O\n0.747498 0.747498 0.437092 O\n0.252502 0.252502 0.437092 O\n0.116600 0.256390 0.685643 O\n0.883400 0.743610 0.685643 O\n0.383400 0.756390 0.185643 O\n0.616600 0.243610 0.185643 O\n0.743610 0.883400 0.685643 O\n0.256390 0.116600 0.685643 O\n0.756390 0.383400 0.185643 O\n0.243610 0.616600 0.185643 O\n0.064028 0.200947 0.368144 O\n0.935972 0.799053 0.368144 O\n0.435972 0.700947 0.868144 O\n0.564028 0.299053 0.868144 O\n0.799053 0.935972 0.368144 O\n0.200947 0.064028 0.368144 O\n0.700947 0.435972 0.868144 O\n0.299053 0.564028 0.868144 O\n0.699217 0.300783 0.614980 O\n0.300783 0.699217 0.614980 O\n0.800783 0.800783 0.114980 O\n0.199217 0.199217 0.114980 O\n0.803458 0.196542 0.252145 O\n0.196542 0.803458 0.252145 O\n0.696542 0.696542 0.752145 O\n0.303458 0.303458 0.752145 O\n0.932794 0.237667 0.616814 O\n0.067206 0.762333 0.616814 O\n0.567206 0.737667 0.116814 O\n0.432794 0.262333 0.116814 O\n0.762333 0.067206 0.616814 O\n0.237667 0.932794 0.616814 O\n0.737667 0.567206 0.116814 O\n0.262333 0.432794 0.116814 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ga",
"B",
"Br",
"O"
],
"chemical_system": "B-Ba-Br-Ga-Na-O",
"density": 4.1041083417783595,
"density_atomic": 0.06710434641472818,
"volume": 1072.95583441071,
"volume_molar": 8.974293144561871,
"formula_full": "Ba8 Na2 Ga4 B16 Br6 O36",
"formula_reduced": "Ba4NaGa2B8(BrO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -531.64408803,
"energy_per_atom": -7.383945667083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.70808803,
"band_gap": 3.4734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.493000Z",
"spacegroup": 102
},
{
"id": "mp-24705",
"created_at": "2022-09-04T14:46:23.688624Z",
"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O-Sr",
"density": 2.8841555265529317,
"density_atomic": 0.09160370900414799,
"volume": 218.33177081393464,
"volume_molar": 6.574123281107871,
"formula_full": "Sr1 Ca1 B5 H2 Cl1 O10",
"formula_reduced": "SrCaB5H2ClO10",
"formula_anonymous": "ABCD2E5F10",
"energy": -150.8084919,
"energy_per_atom": -7.540424595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.3244919,
"band_gap": 4.9698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 1
},
{
"id": "mp-1199010",
"created_at": "2022-09-04T14:46:17.316213Z",
"structure_string": "Zn2 P4 H6 C8 N2 O16\n1.0\n4.997401 0.000000 7.426192\n4.997401 0.000000 -7.426192\n-4.997401 8.016008 0.000000\nZn P H C N O\n2 4 6 8 2 16\ndirect\n0.515423 0.484577 0.000000 Zn\n0.265423 0.734577 0.500000 Zn\n0.258366 0.548498 0.743084 P\n0.451502 0.741634 0.256916 P\n0.265282 0.055414 0.756916 P\n0.944586 0.734718 0.243084 P\n0.275004 0.724996 0.000000 H\n0.025004 0.974996 0.500000 H\n0.111079 0.258801 0.677746 H\n0.741199 0.888921 0.322254 H\n0.183332 0.831054 0.822254 H\n0.168946 0.816668 0.177746 H\n0.618640 0.496190 0.476483 C\n0.503810 0.381360 0.523517 C\n0.892157 0.269708 0.023517 C\n0.730292 0.107843 0.976483 C\n0.619417 0.329971 0.622276 C\n0.670029 0.380583 0.377724 C\n0.747142 0.957696 0.877724 C\n0.042304 0.252858 0.122276 C\n0.668847 0.331153 0.500000 N\n0.918847 0.081153 0.000000 N\n0.439204 0.554780 0.826338 O\n0.445220 0.560796 0.173662 O\n0.362865 0.978442 0.673662 O\n0.021558 0.637135 0.326338 O\n0.407481 0.226713 0.919327 O\n0.773287 0.592519 0.080673 O\n0.238154 0.557386 0.580673 O\n0.442614 0.761846 0.419327 O\n0.248837 0.704523 0.861245 O\n0.295477 0.751163 0.138755 O\n0.137592 0.093278 0.638755 O\n0.906722 0.862408 0.361245 O\n0.093394 0.368085 0.707897 O\n0.631915 0.906606 0.292103 O\n0.135497 0.910188 0.792103 O\n0.089812 0.864503 0.207897 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7885745026331341,
"density_atomic": 0.06386826023130494,
"volume": 594.974716116885,
"volume_molar": 9.429003918676111,
"formula_full": "Zn2 P4 H6 C8 N2 O16",
"formula_reduced": "ZnP2H3C4NO8",
"formula_anonymous": "ABC2D3E4F8",
"energy": -245.21909151000003,
"energy_per_atom": -6.4531339871052635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.43109151,
"band_gap": 0.0153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.665000Z",
"spacegroup": 43
},
{
"id": "mp-541025",
"created_at": "2022-09-04T14:46:21.037143Z",
"structure_string": "Ca6 Si2 H60 C2 S2 O50\n1.0\n5.535093 -9.587062 0.000000\n5.535093 9.587062 0.000000\n0.000000 0.000000 10.516472\nCa Si H C S O\n6 2 60 2 2 50\ndirect\n0.207162 0.194032 0.761143 Ca\n0.986870 0.792838 0.761143 Ca\n0.805968 0.013130 0.761143 Ca\n0.792838 0.805968 0.261143 Ca\n0.013130 0.207162 0.261143 Ca\n0.194032 0.986870 0.261143 Ca\n0.000000 0.000000 0.511305 Si\n0.000000 0.000000 0.011305 Si\n0.061916 0.361740 0.763847 H\n0.299824 0.938084 0.763847 H\n0.638260 0.700176 0.763847 H\n0.938084 0.638260 0.263847 H\n0.700176 0.061916 0.263847 H\n0.361740 0.299824 0.263847 H\n0.215222 0.489624 0.787924 H\n0.274402 0.784778 0.787924 H\n0.510376 0.725598 0.787924 H\n0.784778 0.510376 0.287924 H\n0.725598 0.215222 0.287924 H\n0.489624 0.274402 0.287924 H\n0.839748 0.305266 0.837219 H\n0.465518 0.160252 0.837219 H\n0.694734 0.534482 0.837219 H\n0.160252 0.694734 0.337219 H\n0.534482 0.839748 0.337219 H\n0.305266 0.465518 0.337219 H\n0.841389 0.305108 0.686938 H\n0.463719 0.158611 0.686938 H\n0.694892 0.536281 0.686938 H\n0.158611 0.694892 0.186938 H\n0.536281 0.841389 0.186938 H\n0.305108 0.463719 0.186938 H\n0.337236 0.421941 0.553726 H\n0.084706 0.662764 0.553726 H\n0.578059 0.915294 0.553726 H\n0.662764 0.578059 0.053726 H\n0.915294 0.337236 0.053726 H\n0.421941 0.084706 0.053726 H\n0.634096 0.075523 0.567019 H\n0.441427 0.365904 0.567019 H\n0.924477 0.558573 0.567019 H\n0.365904 0.924477 0.067019 H\n0.558573 0.634096 0.067019 H\n0.075523 0.441427 0.067019 H\n0.649613 0.099950 0.952109 H\n0.450337 0.350387 0.952109 H\n0.900050 0.549663 0.952109 H\n0.350387 0.900050 0.452109 H\n0.549663 0.649613 0.452109 H\n0.099950 0.450337 0.452109 H\n0.346528 0.407723 0.966674 H\n0.061195 0.653472 0.966674 H\n0.592277 0.938805 0.966674 H\n0.653472 0.592277 0.466674 H\n0.938805 0.346528 0.466674 H\n0.407723 0.061195 0.466674 H\n0.023173 0.216203 0.567034 H\n0.193030 0.976827 0.567034 H\n0.783797 0.806970 0.567034 H\n0.976827 0.783797 0.067034 H\n0.806970 0.023173 0.067034 H\n0.216203 0.193030 0.067034 H\n0.017562 0.213976 0.952911 H\n0.196414 0.982438 0.952911 H\n0.786024 0.803586 0.952911 H\n0.982438 0.786024 0.452911 H\n0.803586 0.017562 0.452911 H\n0.213976 0.196414 0.452911 H\n0.666667 0.333333 0.962615 C\n0.333333 0.666667 0.462615 C\n0.666667 0.333333 0.496807 S\n0.333333 0.666667 0.996807 S\n0.162169 0.391075 0.762791 O\n0.228906 0.837831 0.762791 O\n0.608925 0.771094 0.762791 O\n0.837831 0.608925 0.262791 O\n0.771094 0.162169 0.262791 O\n0.391075 0.228906 0.262791 O\n0.867916 0.269510 0.761747 O\n0.401594 0.132084 0.761747 O\n0.730490 0.598406 0.761747 O\n0.132084 0.730490 0.261747 O\n0.598406 0.867916 0.261747 O\n0.269510 0.401594 0.261747 O\n0.661683 0.003990 0.579475 O\n0.342306 0.338317 0.579475 O\n0.996010 0.657694 0.579475 O\n0.338317 0.996010 0.079475 O\n0.657694 0.661683 0.079475 O\n0.003990 0.342306 0.079475 O\n0.677459 0.025927 0.943128 O\n0.348469 0.322541 0.943128 O\n0.974073 0.651531 0.943128 O\n0.322541 0.974073 0.443128 O\n0.651531 0.677459 0.443128 O\n0.025927 0.348469 0.443128 O\n0.578541 0.200010 0.960694 O\n0.621469 0.421459 0.960694 O\n0.799990 0.378531 0.960694 O\n0.421459 0.799990 0.460694 O\n0.378531 0.578541 0.460694 O\n0.200010 0.621469 0.460694 O\n0.566849 0.190437 0.545383 O\n0.623588 0.433151 0.545383 O\n0.809563 0.376412 0.545383 O\n0.433151 0.809563 0.045383 O\n0.376412 0.566849 0.045383 O\n0.190437 0.623588 0.045383 O\n0.007892 0.133337 0.615119 O\n0.125445 0.992108 0.615119 O\n0.866663 0.874555 0.615119 O\n0.992108 0.866663 0.115119 O\n0.874555 0.007892 0.115119 O\n0.133337 0.125445 0.115119 O\n0.007911 0.132653 0.906376 O\n0.124743 0.992089 0.906376 O\n0.867347 0.875257 0.906376 O\n0.992089 0.867347 0.406376 O\n0.875257 0.007911 0.406376 O\n0.132653 0.124743 0.406376 O\n0.666667 0.333333 0.355295 O\n0.333333 0.666667 0.855295 O\n",
"nsites": 122,
"nelements": 6,
"elements": [
"Ca",
"Si",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-H-O-S-Si",
"density": 1.8526377982188187,
"density_atomic": 0.10930733523512508,
"volume": 1116.1190576787224,
"volume_molar": 5.509365631360512,
"formula_full": "Ca6 Si2 H60 C2 S2 O50",
"formula_reduced": "Ca3SiH30CSO25",
"formula_anonymous": "ABCD3E25F30",
"energy": -707.21242103,
"energy_per_atom": -5.796823123196721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.86242103,
"band_gap": 4.4149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.562000Z",
"spacegroup": 173
},
{
"id": "mp-1196797",
"created_at": "2022-09-04T14:46:20.326893Z",
"structure_string": "Ag2 As2 S32 N32 O16 F12\n1.0\n-11.802762 0.000000 0.000000\n-0.301057 -12.396136 0.000000\n1.515042 5.130077 11.832345\nAg As S N O F\n2 2 32 32 16 12\ndirect\n0.175845 0.626501 0.629701 Ag\n0.824155 0.373499 0.370299 Ag\n0.805200 0.370870 0.878564 As\n0.194800 0.629130 0.121436 As\n0.326269 0.468710 0.388237 S\n0.673731 0.531290 0.611763 S\n0.302035 0.289626 0.146230 S\n0.697965 0.710374 0.853770 S\n0.047665 0.312876 0.147516 S\n0.952335 0.687124 0.852484 S\n0.122714 0.854461 0.510843 S\n0.877286 0.145539 0.489157 S\n0.429943 0.858321 0.387368 S\n0.570057 0.141679 0.612632 S\n0.236608 0.027229 0.440568 S\n0.763392 0.972771 0.559432 S\n0.340190 0.414156 0.699921 S\n0.659810 0.585844 0.300079 S\n0.416040 0.362731 0.891795 S\n0.583960 0.637269 0.108205 S\n0.210929 0.198763 0.792429 S\n0.789071 0.801237 0.207571 S\n0.372971 0.756969 0.878354 S\n0.627029 0.243031 0.121646 S\n0.424683 0.948057 0.113384 S\n0.575317 0.051943 0.886616 S\n0.170063 0.976895 0.110189 S\n0.829937 0.023105 0.889811 S\n0.120318 0.345423 0.377447 S\n0.879682 0.654577 0.622553 S\n0.358912 0.828594 0.576995 S\n0.641088 0.171406 0.423005 S\n0.105097 0.388021 0.722796 S\n0.894903 0.611979 0.277204 S\n0.194515 0.918092 0.877474 S\n0.805485 0.081908 0.122526 S\n0.204934 0.462725 0.429797 N\n0.795066 0.537275 0.570203 N\n0.349366 0.380567 0.268670 N\n0.650634 0.619433 0.731330 N\n0.167668 0.274649 0.108789 N\n0.832332 0.725351 0.891211 N\n0.033541 0.364398 0.278113 N\n0.966459 0.635602 0.721887 N\n0.224934 0.780420 0.538151 N\n0.775066 0.219580 0.461849 N\n0.148181 0.960124 0.479653 N\n0.851819 0.039876 0.520347 N\n0.353313 0.967023 0.400882 N\n0.646687 0.032977 0.599118 N\n0.412530 0.783121 0.457357 N\n0.587470 0.216879 0.542643 N\n0.210739 0.464447 0.721163 N\n0.789261 0.535553 0.278837 N\n0.126374 0.273751 0.744123 N\n0.873626 0.726249 0.255877 N\n0.331904 0.255205 0.857365 N\n0.668096 0.744795 0.142635 N\n0.403108 0.447133 0.827542 N\n0.596892 0.552867 0.172458 N\n0.249402 0.785721 0.834292 N\n0.750598 0.214279 0.165708 N\n0.434925 0.842935 0.993869 N\n0.565075 0.157065 0.006131 N\n0.301304 0.989972 0.148827 N\n0.698696 0.010028 0.851173 N\n0.124899 0.922691 0.980499 N\n0.875101 0.077309 0.019501 N\n0.048895 0.356326 0.464135 O\n0.951105 0.643674 0.535865 O\n0.185335 0.240125 0.330729 O\n0.814665 0.759875 0.669271 O\n0.410444 0.760439 0.636850 O\n0.589556 0.239561 0.363150 O\n0.364011 0.955600 0.632319 O\n0.635989 0.044400 0.367681 O\n0.391793 0.488949 0.656154 O\n0.608207 0.511051 0.343846 O\n0.335497 0.288320 0.636024 O\n0.664503 0.711680 0.363976 O\n0.109906 0.915007 0.787014 O\n0.890094 0.084993 0.212986 O\n0.284344 0.007687 0.918560 O\n0.715656 0.992313 0.081440 O\n0.801733 0.505024 0.998775 F\n0.198267 0.494976 0.001225 F\n0.947615 0.349833 0.924344 F\n0.052385 0.650167 0.075656 F\n0.807930 0.236854 0.757040 F\n0.192070 0.763146 0.242960 F\n0.661588 0.391379 0.832894 F\n0.338412 0.608621 0.167106 F\n0.852433 0.447777 0.800462 F\n0.147567 0.552223 0.199538 F\n0.755510 0.291672 0.953525 F\n0.244490 0.708328 0.046475 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ag",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "Ag-As-F-N-O-S",
"density": 2.229027842443495,
"density_atomic": 0.05545368701692714,
"volume": 1731.174339601552,
"volume_molar": 10.859766201229782,
"formula_full": "Ag2 As2 S32 N32 O16 F12",
"formula_reduced": "AgAsS16N16(O4F3)2",
"formula_anonymous": "ABC6D8E16F16",
"energy": -554.85948409,
"energy_per_atom": -5.779786292604167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.32348409,
"band_gap": 1.8455,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.259000Z",
"spacegroup": 2
},
{
"id": "mp-1195446",
"created_at": "2022-09-04T14:46:25.931215Z",
"structure_string": "Co2 H48 C12 Br4 N8 O12\n1.0\n5.133341 -7.489658 0.000000\n5.133341 7.489658 0.000000\n0.000000 0.000000 14.914326\nCo H C Br N O\n2 48 12 4 8 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.408889 0.631208 0.391678 H\n0.368792 0.591111 0.608322 H\n0.408889 0.631208 0.108322 H\n0.368792 0.591111 0.891678 H\n0.591111 0.368792 0.608322 H\n0.631208 0.408889 0.391678 H\n0.591111 0.368792 0.891678 H\n0.631208 0.408889 0.108322 H\n0.446108 0.837998 0.399060 H\n0.162002 0.553892 0.600940 H\n0.446108 0.837998 0.100940 H\n0.162002 0.553892 0.899060 H\n0.553892 0.162002 0.600940 H\n0.837998 0.446108 0.399060 H\n0.553892 0.162002 0.899060 H\n0.837998 0.446108 0.100940 H\n0.540839 0.748514 0.476048 H\n0.251486 0.459161 0.523952 H\n0.540839 0.748514 0.023952 H\n0.251486 0.459161 0.976048 H\n0.459161 0.251486 0.523952 H\n0.748514 0.540839 0.476048 H\n0.459161 0.251486 0.976048 H\n0.748514 0.540839 0.023952 H\n0.660687 0.040231 0.250000 H\n0.959769 0.339313 0.750000 H\n0.339313 0.959769 0.750000 H\n0.040231 0.660687 0.250000 H\n0.843542 0.136589 0.250000 H\n0.863411 0.156458 0.750000 H\n0.156458 0.863411 0.750000 H\n0.136589 0.843542 0.250000 H\n0.823702 0.928771 0.347907 H\n0.071229 0.176298 0.652093 H\n0.823702 0.928771 0.152093 H\n0.071229 0.176298 0.847907 H\n0.176298 0.071229 0.652093 H\n0.928771 0.823702 0.347907 H\n0.176298 0.071229 0.847907 H\n0.928771 0.823702 0.152093 H\n0.240112 0.135752 0.372886 H\n0.864248 0.759888 0.627114 H\n0.240112 0.135752 0.127114 H\n0.864248 0.759888 0.872886 H\n0.759888 0.864248 0.627114 H\n0.135752 0.240112 0.372886 H\n0.759888 0.864248 0.872886 H\n0.135752 0.240112 0.127114 H\n0.432659 0.731530 0.437743 C\n0.268470 0.567341 0.562257 C\n0.432659 0.731530 0.062257 C\n0.268470 0.567341 0.937743 C\n0.567341 0.268470 0.562257 C\n0.731530 0.432659 0.437743 C\n0.567341 0.268470 0.937743 C\n0.731530 0.432659 0.062257 C\n0.213661 0.786339 0.500000 C\n0.213661 0.786339 0.000000 C\n0.786339 0.213661 0.500000 C\n0.786339 0.213661 0.000000 C\n0.396872 0.077083 0.250000 Br\n0.922917 0.603128 0.750000 Br\n0.603128 0.922917 0.750000 Br\n0.077083 0.396872 0.250000 Br\n0.300296 0.699704 0.500000 N\n0.300296 0.699704 0.000000 N\n0.699704 0.300296 0.500000 N\n0.699704 0.300296 0.000000 N\n0.135288 0.864712 0.500000 N\n0.135288 0.864712 0.000000 N\n0.864712 0.135288 0.500000 N\n0.864712 0.135288 0.000000 N\n0.869667 0.869667 0.387861 O\n0.130333 0.130333 0.612139 O\n0.869667 0.869667 0.112139 O\n0.130333 0.130333 0.887861 O\n0.171828 0.171828 0.411855 O\n0.828172 0.828172 0.588145 O\n0.171828 0.171828 0.088145 O\n0.828172 0.828172 0.911855 O\n0.764582 0.027965 0.250000 O\n0.972035 0.235418 0.750000 O\n0.235418 0.972035 0.750000 O\n0.027965 0.764582 0.250000 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.3524401577789782,
"density_atomic": 0.07498989096170093,
"volume": 1146.821243464965,
"volume_molar": 8.030603435702615,
"formula_full": "Co2 H48 C12 Br4 N8 O12",
"formula_reduced": "CoH24C6Br2(N2O3)2",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -475.34367562,
"energy_per_atom": -5.527252042093023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.79967562,
"band_gap": 2.5201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.167000Z",
"spacegroup": 63
},
{
"id": "mp-1235261",
"created_at": "2022-09-04T14:46:23.983832Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.711017 0.073678 -0.019469\n0.074760 6.073223 -0.119110\n-0.028675 -0.184967 8.213823\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.098133 0.215693 0.616159 Li\n0.528536 0.435581 0.739722 La\n0.015420 0.057192 0.246423 La\n0.002310 0.568910 0.483009 Co\n0.487150 0.985203 0.001347 Co\n0.999424 0.480409 0.002931 Sb\n0.510586 0.988139 0.490596 Sb\n0.492735 0.522596 0.249180 Pb\n0.965830 0.904372 0.794245 Pb\n0.608986 0.958332 0.255366 O\n0.099991 0.499715 0.723408 O\n0.402767 0.048043 0.722874 O\n0.927640 0.466327 0.249897 O\n0.217560 0.815786 0.431968 O\n0.691848 0.695705 0.941208 O\n0.781987 0.188674 0.535779 O\n0.275311 0.262765 0.043132 O\n0.306395 0.260957 0.441082 O\n0.772741 0.212967 0.961703 O\n0.679637 0.701651 0.543437 O\n0.182631 0.793484 0.034867 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.305077643404476,
"density_atomic": 0.07375755385630901,
"volume": 284.7166005655666,
"volume_molar": 8.164778311021607,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.36960772,
"energy_per_atom": -6.922362272380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.84960772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0095032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.339000Z",
"spacegroup": 1
}
]
}