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=updated_at&page=10376",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10374",
"results": [
{
"id": "mp-1034470",
"created_at": "2022-09-04T14:47:11.634614Z",
"structure_string": "Sr1 Mg14 C1 O16\n1.0\n8.651821 0.000000 0.000000\n0.000000 8.599386 -0.000000\n0.000000 -0.000000 4.374467\nSr Mg C O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.262106 0.500000 Mg\n0.000000 0.737894 0.500000 Mg\n0.500000 0.251762 0.500000 Mg\n0.500000 0.748238 0.500000 Mg\n0.259004 0.000000 0.500000 Mg\n0.247383 0.500000 0.500000 Mg\n0.740996 0.000000 0.500000 Mg\n0.752617 0.500000 0.500000 Mg\n0.253798 0.257425 0.000000 Mg\n0.253798 0.742575 0.000000 Mg\n0.746202 0.257425 0.000000 Mg\n0.746202 0.742575 -0.000000 Mg\n-0.000000 0.500000 0.000000 C\n0.270999 -0.000000 0.000000 O\n0.255958 0.500000 0.000000 O\n0.729001 -0.000000 0.000000 O\n0.744042 0.500000 0.000000 O\n0.248515 0.250493 0.500000 O\n0.248515 0.749507 0.500000 O\n0.751485 0.250493 0.500000 O\n0.751485 0.749507 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.272327 -0.000000 O\n0.000000 0.727673 0.000000 O\n0.500000 0.254746 0.000000 O\n0.500000 0.745254 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sr",
"density": 3.5505061221536494,
"density_atomic": 0.09832180992337483,
"volume": 325.46186878515124,
"volume_molar": 6.124928705740096,
"formula_full": "Sr1 Mg14 C1 O16",
"formula_reduced": "SrMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -197.14809161,
"energy_per_atom": -6.1608778628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.15609161,
"band_gap": 3.9375,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.015000Z",
"spacegroup": 47
},
{
"id": "mp-1210665",
"created_at": "2022-09-04T14:47:04.766908Z",
"structure_string": "Lu10 Ru4\n1.0\n0.000000 6.174692 0.000000\n-0.018171 0.000000 7.187174\n7.633878 -3.087346 -0.992699\nLu Ru\n10 4\ndirect\n0.520451 0.083412 0.811891 Lu\n0.479549 0.916588 0.188109 Lu\n0.708560 0.416588 0.188109 Lu\n0.291440 0.583412 0.811891 Lu\n0.302331 0.312280 0.433314 Lu\n0.697669 0.687720 0.566686 Lu\n0.869018 0.187720 0.566686 Lu\n0.130982 0.812280 0.433314 Lu\n0.080470 0.250000 0.000000 Lu\n0.919530 0.750000 0.000000 Lu\n0.321097 0.577700 0.220384 Ru\n0.678903 0.422300 0.779616 Ru\n0.100714 0.922300 0.779616 Ru\n0.899286 0.077700 0.220384 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Lu",
"Ru"
],
"chemical_system": "Lu-Ru",
"density": 10.56109254612548,
"density_atomic": 0.041338257749616615,
"volume": 338.6693286591122,
"volume_molar": 14.567959773427685,
"formula_full": "Lu10 Ru4",
"formula_reduced": "Lu5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.35301653,
"energy_per_atom": -6.310929752142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.35301653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.016000Z",
"spacegroup": 15
},
{
"id": "mp-774846",
"created_at": "2022-09-04T14:47:14.252226Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n3.124777 5.442988 0.000000\n-3.124777 5.442988 0.000000\n0.000000 0.285833 10.142454\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.672924 0.672924 0.104495 Li\n0.995291 0.995291 0.010860 Li\n0.993731 0.993731 0.503659 Li\n0.333627 0.333627 0.591327 Li\n0.832502 0.832502 0.790651 Cr\n0.166638 0.664301 0.286729 Cr\n0.664301 0.166638 0.286729 Cr\n0.335918 0.832959 0.784654 Sn\n0.832959 0.335918 0.784654 Sn\n0.166615 0.166615 0.287235 Sn\n0.675508 0.675508 0.508021 Te\n0.348211 0.348211 0.019735 Te\n0.302869 0.837769 0.395671 O\n0.511931 0.511931 0.668510 O\n0.665705 0.665705 0.892078 O\n0.997011 0.997011 0.687288 O\n0.996334 0.996334 0.191185 O\n0.837769 0.302869 0.395671 O\n0.510520 0.960187 0.647785 O\n0.960187 0.510520 0.647785 O\n0.152060 0.152060 0.892693 O\n0.844080 0.844080 0.401156 O\n0.035301 0.493549 0.169329 O\n0.493549 0.035301 0.169329 O\n0.334977 0.334977 0.388056 O\n0.175870 0.684021 0.912877 O\n0.479894 0.479894 0.161094 O\n0.684021 0.175870 0.912877 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Sn",
"Te",
"O"
],
"chemical_system": "Cr-Li-O-Sn-Te",
"density": 5.058857020805062,
"density_atomic": 0.0811574854990385,
"volume": 345.008224784536,
"volume_molar": 7.420314617893559,
"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -191.48249954,
"energy_per_atom": -6.838660697857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.49349954,
"band_gap": 0.8853,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.016000Z",
"spacegroup": 8
},
{
"id": "mp-1209646",
"created_at": "2022-09-04T14:47:11.208471Z",
"structure_string": "Pr2 I6 O20\n1.0\n6.738551 0.000000 0.000000\n0.000000 7.552214 0.000000\n0.000000 3.553943 9.664175\nPr I O\n2 6 20\ndirect\n0.365434 0.239168 0.187625 Pr\n0.865434 0.760832 0.812375 Pr\n0.999208 0.886977 0.419318 I\n0.499208 0.113023 0.580682 I\n0.391741 0.833510 0.037998 I\n0.891741 0.166490 0.962002 I\n0.839911 0.470776 0.224285 I\n0.339911 0.529224 0.775715 I\n0.012070 0.697633 0.342978 O\n0.512070 0.302367 0.657022 O\n0.074297 0.345011 0.280607 O\n0.574297 0.654989 0.719393 O\n0.228447 0.698473 0.849792 O\n0.728447 0.301527 0.150208 O\n0.081696 0.097481 0.098569 O\n0.581696 0.902519 0.901431 O\n0.921393 0.651844 0.064539 O\n0.421393 0.348156 0.935461 O\n0.504471 0.954852 0.146788 O\n0.004471 0.045148 0.853212 O\n0.260953 0.963551 0.391055 O\n0.760953 0.036449 0.608945 O\n0.027479 0.743017 0.601986 O\n0.527479 0.256983 0.398014 O\n0.462732 0.590736 0.137951 O\n0.962732 0.409264 0.862049 O\n0.203337 0.283178 0.588633 O\n0.703337 0.716822 0.411367 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"I",
"O"
],
"chemical_system": "I-O-Pr",
"density": 4.602700093054242,
"density_atomic": 0.05693147534683748,
"volume": 491.8193289286572,
"volume_molar": 10.577875811775407,
"formula_full": "Pr2 I6 O20",
"formula_reduced": "PrI3O10",
"formula_anonymous": "AB3C10",
"energy": -152.27630703,
"energy_per_atom": -5.438439536785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.53630703,
"band_gap": 0.8556999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.017000Z",
"spacegroup": 4
},
{
"id": "mp-756868",
"created_at": "2022-09-04T14:47:08.555552Z",
"structure_string": "Rb6 Dy2 O6\n1.0\n6.255421 3.882746 0.000000\n-6.255421 3.882746 0.000000\n0.000000 1.143237 7.213508\nRb Dy O\n6 2 6\ndirect\n0.636623 0.636623 0.643158 Rb\n0.205944 0.794056 0.500000 Rb\n0.794056 0.205944 0.500000 Rb\n0.740013 0.259987 0.000000 Rb\n0.259987 0.740013 0.000000 Rb\n0.363377 0.363377 0.356842 Rb\n0.822219 0.822219 0.149596 Dy\n0.177781 0.177781 0.850404 Dy\n0.897065 0.897065 0.844430 O\n0.831091 0.553237 0.269070 O\n0.553237 0.831091 0.269070 O\n0.168909 0.446763 0.730930 O\n0.446763 0.168909 0.730930 O\n0.102935 0.102935 0.155570 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Dy",
"O"
],
"chemical_system": "Dy-O-Rb",
"density": 4.425195042472092,
"density_atomic": 0.03995360738065868,
"volume": 350.4064067761081,
"volume_molar": 15.07283360579672,
"formula_full": "Rb6 Dy2 O6",
"formula_reduced": "Rb3DyO3",
"formula_anonymous": "AB3C3",
"energy": -75.63576531,
"energy_per_atom": -5.402554664999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.51376531,
"band_gap": 1.9797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.018000Z",
"spacegroup": 12
},
{
"id": "mp-1233378",
"created_at": "2022-09-04T14:47:05.851143Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.063661 -0.430804 6.092144\n-0.503713 6.011170 -0.430666\n-8.879033 3.515364 2.961345\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.067867 0.630022 0.795838 Sr\n0.932133 0.369978 0.204162 Sr\n0.757287 0.040917 0.647784 Sr\n0.242713 0.959083 0.352216 Sr\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.630469 0.622342 0.552233 Ga\n0.369531 0.377658 0.447767 Ga\n0.208698 0.157951 0.084520 O\n0.252118 0.757553 0.951054 O\n0.747882 0.242447 0.048946 O\n0.791302 0.842049 0.915480 O\n0.646232 0.524724 0.750053 O\n0.353768 0.475276 0.249947 O\n0.178380 0.052807 0.572905 O\n0.821620 0.947193 0.427095 O\n0.311793 0.585898 0.547734 O\n0.688207 0.414102 0.452266 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.272856022642628,
"density_atomic": 0.06112250342610045,
"volume": 310.85114213248414,
"volume_molar": 9.852575438571506,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.37888514,
"energy_per_atom": -6.914678165263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.17288514,
"band_gap": 0.4685000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9967588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.022000Z",
"spacegroup": 2
},
{
"id": "mp-770394",
"created_at": "2022-09-04T14:47:10.428788Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n6.687310 0.000000 0.000000\n-0.093777 8.973490 0.000000\n-0.047041 -0.048760 10.460324\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.731970 0.925300 0.386374 Na\n0.739273 0.910554 0.876094 Na\n0.996998 0.735331 0.120595 Na\n0.504426 0.734576 0.120881 Na\n0.989067 0.739051 0.629406 Na\n0.010933 0.260949 0.370594 Na\n0.495574 0.265424 0.879119 Na\n0.003002 0.264669 0.879405 Na\n0.260727 0.089446 0.123906 Na\n0.268030 0.074700 0.613626 Na\n0.261856 0.646852 0.398762 Fe\n0.253467 0.652651 0.883798 Fe\n0.746533 0.347349 0.116202 Fe\n0.738144 0.353148 0.601238 Fe\n0.753352 0.585128 0.355440 P\n0.752188 0.576464 0.852208 P\n0.247812 0.423536 0.147792 P\n0.246648 0.414872 0.644560 P\n0.240193 0.928440 0.363030 C\n0.245377 0.945418 0.866855 C\n0.754623 0.054582 0.133145 C\n0.759807 0.071560 0.636970 C\n0.752277 0.910523 0.142340 O\n0.771473 0.931779 0.649278 O\n0.243203 0.864382 0.475302 O\n0.255906 0.882890 0.979674 O\n0.253883 0.835289 0.265466 O\n0.236148 0.862499 0.765332 O\n0.938884 0.682631 0.395013 O\n0.561997 0.676828 0.386690 O\n0.936109 0.678648 0.881180 O\n0.569129 0.674079 0.884087 O\n0.246714 0.570702 0.072147 O\n0.244454 0.565763 0.572288 O\n0.757367 0.555424 0.209962 O\n0.758738 0.532619 0.705624 O\n0.241262 0.467381 0.294376 O\n0.242633 0.444576 0.790038 O\n0.755546 0.434237 0.427712 O\n0.753286 0.429298 0.927853 O\n0.430871 0.325921 0.115913 O\n0.063891 0.321352 0.118820 O\n0.438003 0.323172 0.613310 O\n0.061116 0.317369 0.604987 O\n0.763852 0.137501 0.234668 O\n0.746117 0.164711 0.734534 O\n0.744094 0.117110 0.020326 O\n0.756797 0.135618 0.524698 O\n0.228527 0.068221 0.350722 O\n0.247723 0.089477 0.857660 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.8390384610909725,
"density_atomic": 0.07965481411628958,
"volume": 627.7084512055235,
"volume_molar": 7.560297298802509,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -357.19931015,
"energy_per_atom": -7.143986203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.93931015,
"band_gap": 1.4136000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.027000Z",
"spacegroup": 2
},
{
"id": "mp-572986",
"created_at": "2022-09-04T14:47:11.163985Z",
"structure_string": "Cs8 Np8 P4 O16 F28\n1.0\n16.508734 0.000000 0.000000\n0.000000 7.900438 0.000000\n0.000000 3.444311 8.313327\nCs Np P O F\n8 8 4 16 28\ndirect\n0.506845 0.264537 0.353142 Cs\n0.993155 0.764537 0.353142 Cs\n0.829814 0.086948 0.027949 Cs\n0.170186 0.913052 0.972051 Cs\n0.329814 0.413052 0.972051 Cs\n0.006845 0.235463 0.646858 Cs\n0.670186 0.586948 0.027949 Cs\n0.493155 0.735463 0.646858 Cs\n0.760493 0.994556 0.542381 Np\n0.579679 0.169858 0.851387 Np\n0.920321 0.669858 0.851387 Np\n0.239507 0.005444 0.457619 Np\n0.079679 0.330142 0.148613 Np\n0.739507 0.494556 0.542381 Np\n0.260493 0.505444 0.457619 Np\n0.420321 0.830142 0.148613 Np\n0.626862 0.882576 0.271740 P\n0.373138 0.117424 0.728260 P\n0.126862 0.617424 0.728260 P\n0.873138 0.382576 0.271740 P\n0.327121 0.303742 0.675809 O\n0.672879 0.696258 0.324191 O\n0.645559 0.003184 0.092873 O\n0.347105 0.011271 0.622312 O\n0.827121 0.196258 0.324191 O\n0.534808 0.838757 0.293255 O\n0.034808 0.661243 0.706745 O\n0.172879 0.803742 0.675809 O\n0.354441 0.996816 0.907127 O\n0.652895 0.988729 0.377688 O\n0.965192 0.338757 0.293255 O\n0.152895 0.511271 0.622312 O\n0.854441 0.503184 0.092873 O\n0.145559 0.496816 0.907127 O\n0.847105 0.488729 0.377688 O\n0.465192 0.161243 0.706745 O\n0.401348 0.588816 0.394775 F\n0.901348 0.911184 0.605225 F\n0.351854 0.978536 0.282596 F\n0.693484 0.699229 0.651194 F\n0.795624 0.813629 0.824179 F\n0.304845 0.701020 0.566996 F\n0.148146 0.478536 0.282596 F\n0.948834 0.910962 0.901091 F\n0.448834 0.589038 0.098909 F\n0.527451 0.874818 0.953479 F\n0.598652 0.411184 0.605225 F\n0.051166 0.089038 0.098909 F\n0.704376 0.313629 0.824179 F\n0.306516 0.300771 0.348806 F\n0.972549 0.374818 0.953479 F\n0.806516 0.199229 0.651194 F\n0.551166 0.410962 0.901091 F\n0.804845 0.798980 0.433004 F\n0.295624 0.686371 0.175821 F\n0.695155 0.298980 0.433004 F\n0.851854 0.521464 0.717404 F\n0.193484 0.800771 0.348806 F\n0.648146 0.021464 0.717404 F\n0.195155 0.201020 0.566996 F\n0.472549 0.125182 0.046521 F\n0.098652 0.088816 0.394775 F\n0.027451 0.625182 0.046521 F\n0.204376 0.186371 0.175821 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cs",
"Np",
"P",
"O",
"F"
],
"chemical_system": "Cs-F-Np-O-P",
"density": 5.928460486850816,
"density_atomic": 0.05902556749556197,
"volume": 1084.275894591137,
"volume_molar": 10.202596968598048,
"formula_full": "Cs8 Np8 P4 O16 F28",
"formula_reduced": "Cs2Np2PO4F7",
"formula_anonymous": "AB2C2D4E7",
"energy": -482.88108334,
"energy_per_atom": -7.5450169271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.95308334,
"band_gap": 0.0781999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.028000Z",
"spacegroup": 14
},
{
"id": "mp-1178951",
"created_at": "2022-09-04T14:47:08.163676Z",
"structure_string": "Te2 O8\n1.0\n4.964466 0.000000 0.000000\n0.000000 5.235457 0.000000\n0.000000 2.361606 5.262152\nTe O\n2 8\ndirect\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.647978 0.370866 0.342130 O\n0.147978 0.129134 0.657870 O\n0.352022 0.629134 0.657870 O\n0.852022 0.870866 0.342130 O\n0.819560 0.363743 0.885750 O\n0.319560 0.136257 0.114250 O\n0.180440 0.636257 0.114250 O\n0.680440 0.863743 0.885750 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Te",
"O"
],
"chemical_system": "O-Te",
"density": 4.65241697225184,
"density_atomic": 0.07311550324950794,
"volume": 136.76989907153924,
"volume_molar": 8.236475839398027,
"formula_full": "Te2 O8",
"formula_reduced": "TeO4",
"formula_anonymous": "AB4",
"energy": -52.23321801,
"energy_per_atom": -5.223321801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.73721801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.028000Z",
"spacegroup": 14
},
{
"id": "mp-1197510",
"created_at": "2022-09-04T14:47:13.628581Z",
"structure_string": "Co4 N20 Cl12\n1.0\n6.167585 0.000000 0.000000\n0.000000 7.318649 0.000000\n0.000000 0.000000 14.661863\nCo N Cl\n4 20 12\ndirect\n0.250000 0.309547 0.895549 Co\n0.250000 0.190453 0.395549 Co\n0.750000 0.690453 0.104451 Co\n0.750000 0.809547 0.604451 Co\n0.250000 0.129419 0.821045 N\n0.250000 0.370581 0.321045 N\n0.750000 0.870581 0.178955 N\n0.750000 0.629419 0.678955 N\n0.250000 0.615163 0.852001 N\n0.250000 0.884837 0.352001 N\n0.750000 0.384837 0.147999 N\n0.750000 0.115163 0.647999 N\n0.250000 0.245928 0.001703 N\n0.250000 0.254072 0.501703 N\n0.750000 0.754072 0.998297 N\n0.750000 0.745928 0.498297 N\n0.954752 0.354205 0.870279 N\n0.545248 0.145795 0.370279 N\n0.454752 0.645795 0.129721 N\n0.045248 0.854205 0.629721 N\n0.045248 0.645795 0.129721 N\n0.454752 0.854205 0.629721 N\n0.545248 0.354205 0.870279 N\n0.954752 0.145795 0.370279 N\n0.250000 0.743247 0.093427 Cl\n0.250000 0.756753 0.593427 Cl\n0.750000 0.256753 0.906573 Cl\n0.750000 0.243247 0.406573 Cl\n0.975724 0.239576 0.622080 Cl\n0.524276 0.260424 0.122080 Cl\n0.475724 0.760424 0.377920 Cl\n0.024276 0.739576 0.877920 Cl\n0.024276 0.760424 0.377920 Cl\n0.475724 0.739576 0.877920 Cl\n0.524276 0.239576 0.622080 Cl\n0.975724 0.260424 0.122080 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"N",
"Cl"
],
"chemical_system": "Cl-Co-N",
"density": 2.3618005481094837,
"density_atomic": 0.05439603957148876,
"volume": 661.8128871806525,
"volume_molar": 11.070917676066356,
"formula_full": "Co4 N20 Cl12",
"formula_reduced": "CoN5Cl3",
"formula_anonymous": "AB3C5",
"energy": -168.04560377,
"energy_per_atom": -4.667933438055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.67760377,
"band_gap": 0.2548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8610416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.028000Z",
"spacegroup": 62
},
{
"id": "mp-1793",
"created_at": "2022-09-04T14:47:06.107373Z",
"structure_string": "Zr12 Te4\n1.0\n-5.704528 5.704528 2.841869\n5.704528 -5.704528 2.841869\n5.704528 5.704528 -2.841869\nZr Te\n12 4\ndirect\n0.871439 0.686100 0.978966 Zr\n0.313900 0.292866 0.185339 Zr\n0.107527 0.128561 0.814661 Zr\n0.707134 0.892473 0.021034 Zr\n0.381484 0.004787 0.339327 Zr\n0.995213 0.334540 0.376697 Zr\n0.957843 0.618516 0.623303 Zr\n0.665460 0.042157 0.660673 Zr\n0.421960 0.018202 0.969501 Zr\n0.981798 0.951299 0.403758 Zr\n0.547541 0.578040 0.596242 Zr\n0.048701 0.452459 0.030499 Zr\n0.812043 0.491939 0.256509 Te\n0.508061 0.764570 0.320104 Te\n0.444465 0.187957 0.679896 Te\n0.235430 0.555535 0.743491 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 7.205173898444283,
"density_atomic": 0.043253026806459725,
"volume": 369.91630832204424,
"volume_molar": 13.923050488343186,
"formula_full": "Zr12 Te4",
"formula_reduced": "Zr3Te",
"formula_anonymous": "AB3",
"energy": -124.83321918,
"energy_per_atom": -7.80207619875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.14521918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.103096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.029000Z",
"spacegroup": 82
},
{
"id": "mp-770974",
"created_at": "2022-09-04T14:47:07.487616Z",
"structure_string": "Li4 Mn3 Nb2 Cu3 O16\n1.0\n5.935036 0.072302 0.125822\n-2.904747 5.127881 -0.015581\n0.203290 0.089860 9.790276\nLi Mn Nb Cu O\n4 3 2 3 16\ndirect\n0.346283 0.676359 0.903860 Li\n0.989587 0.995534 0.993369 Li\n0.992790 0.994568 0.485755 Li\n0.675375 0.333187 0.402251 Li\n0.656910 0.830871 0.220446 Mn\n0.828577 0.662382 0.715150 Mn\n0.826229 0.164123 0.716104 Mn\n0.309648 0.644413 0.485105 Nb\n0.659647 0.335371 0.995447 Nb\n0.164623 0.830033 0.211130 Cu\n0.163503 0.335499 0.209602 Cu\n0.337829 0.168183 0.713822 Cu\n0.145758 0.816090 0.587737 O\n0.041786 0.499399 0.357549 O\n0.343022 0.670269 0.120874 O\n0.992847 0.999684 0.296025 O\n0.995379 0.995996 0.804372 O\n0.152855 0.322688 0.594895 O\n0.502612 0.969917 0.345716 O\n0.533792 0.557744 0.355050 O\n0.323486 0.180626 0.072966 O\n0.678923 0.841249 0.609503 O\n0.549294 0.514459 0.843174 O\n0.538760 0.041450 0.840137 O\n0.675875 0.337425 0.615642 O\n0.816138 0.663006 0.094691 O\n0.966238 0.481553 0.828488 O\n0.792233 0.138220 0.088975 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-Nb-O",
"density": 4.56873608400951,
"density_atomic": 0.09337721131427934,
"volume": 299.8590299057069,
"volume_molar": 6.4492617366043445,
"formula_full": "Li4 Mn3 Nb2 Cu3 O16",
"formula_reduced": "Li4Mn3Nb2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.94637985,
"energy_per_atom": -7.283799280357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.95037985,
"band_gap": 0.0181999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.030000Z",
"spacegroup": 1
}
]
}