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=formula_anonymous&page=11483",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11481",
"results": [
{
"id": "mp-1180247",
"created_at": "2022-09-04T14:48:07.362817Z",
"structure_string": "Na2 Cd2 P4 N2 O20\n1.0\n8.571589 4.843350 0.000000\n-8.571589 4.843350 0.000000\n0.000000 1.606357 5.785543\nNa Cd P N O\n2 2 4 2 20\ndirect\n0.467751 0.604410 0.730780 Na\n0.604410 0.467751 0.230780 Na\n0.238507 0.791774 0.501060 Cd\n0.791774 0.238507 0.001060 Cd\n0.414337 0.981587 0.928923 P\n0.981587 0.414337 0.428923 P\n0.815455 0.565519 0.635735 P\n0.565519 0.815455 0.135735 P\n0.061468 0.988152 0.026033 N\n0.988152 0.061468 0.526033 N\n0.840901 0.455706 0.470868 O\n0.455706 0.840901 0.970868 O\n0.976665 0.325726 0.667010 O\n0.325726 0.976665 0.167010 O\n0.304508 0.936799 0.761812 O\n0.936799 0.304508 0.261812 O\n0.147338 0.574627 0.329152 O\n0.574627 0.147338 0.829152 O\n0.783793 0.483053 0.890244 O\n0.483053 0.783793 0.390244 O\n0.975129 0.732982 0.578839 O\n0.732982 0.975129 0.078839 O\n0.568488 0.673164 0.072078 O\n0.673164 0.568488 0.572078 O\n0.131832 0.127116 0.509599 O\n0.127116 0.131832 0.009599 O\n0.255673 0.293147 0.434095 O\n0.293147 0.255673 0.934095 O\n0.190724 0.552069 0.716270 O\n0.552069 0.190724 0.216270 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Cd",
"P",
"N",
"O"
],
"chemical_system": "Cd-N-Na-O-P",
"density": 2.567320151594504,
"density_atomic": 0.062451078152938544,
"volume": 480.37601411030874,
"volume_molar": 9.642973249000086,
"formula_full": "Na2 Cd2 P4 N2 O20",
"formula_reduced": "NaCdP2NO10",
"formula_anonymous": "ABCD2E10",
"energy": -173.98309699,
"energy_per_atom": -5.799436566333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.76309699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1366444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.697000Z",
"spacegroup": 9
},
{
"id": "mp-1193289",
"created_at": "2022-09-04T14:45:08.541930Z",
"structure_string": "As2 H4 S2 N2 F20\n1.0\n5.645642 0.000000 0.000000\n1.744077 6.674037 0.000000\n0.397717 0.059737 10.730788\nAs H S N F\n2 4 2 2 20\ndirect\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.580496 0.897446 0.340898 H\n0.419504 0.102554 0.659102 H\n0.515826 0.911252 0.178585 H\n0.484174 0.088748 0.821415 H\n0.635008 0.596943 0.251058 S\n0.364992 0.403057 0.748942 S\n0.565604 0.828314 0.257964 N\n0.434396 0.171686 0.742036 N\n0.125698 0.136249 0.386405 F\n0.874302 0.863751 0.613595 F\n0.704138 0.085894 0.433930 F\n0.295862 0.914106 0.566070 F\n0.065391 0.789764 0.400158 F\n0.934609 0.210236 0.599842 F\n0.783129 0.121807 0.115671 F\n0.216871 0.878193 0.884329 F\n0.934916 0.219946 0.906779 F\n0.065084 0.780054 0.093221 F\n0.763523 0.917940 0.927537 F\n0.236477 0.082060 0.072463 F\n0.671519 0.577218 0.397300 F\n0.328481 0.422782 0.602700 F\n0.897972 0.464679 0.229156 F\n0.102028 0.535321 0.770844 F\n0.459036 0.456641 0.265011 F\n0.540964 0.543359 0.734989 F\n0.597342 0.602177 0.105218 F\n0.402658 0.397823 0.894782 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"As",
"H",
"S",
"N",
"F"
],
"chemical_system": "As-F-H-N-S",
"density": 2.570871985465349,
"density_atomic": 0.07419723040717241,
"volume": 404.3277604213647,
"volume_molar": 8.116395621443385,
"formula_full": "As2 H4 S2 N2 F20",
"formula_reduced": "AsH2SNF10",
"formula_anonymous": "ABCD2E10",
"energy": -142.39746504,
"energy_per_atom": -4.746582168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.43546504,
"band_gap": 4.6288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.001000Z",
"spacegroup": 2
},
{
"id": "mp-863295",
"created_at": "2022-09-04T14:47:58.504802Z",
"structure_string": "Cs4 V4 Ga4 P8 O40\n1.0\n8.205607 0.000000 0.000000\n0.000000 8.094724 0.000000\n0.000000 4.151568 13.853956\nCs V Ga P O\n4 4 4 8 40\ndirect\n0.027383 0.179639 0.704578 Cs\n0.527383 0.820361 0.795422 Cs\n0.972617 0.820361 0.295422 Cs\n0.472617 0.179639 0.204578 Cs\n0.047707 0.700551 0.633030 V\n0.547707 0.299449 0.866970 V\n0.952293 0.299449 0.366970 V\n0.452293 0.700551 0.133030 V\n0.960221 0.776226 0.973077 Ga\n0.460221 0.223774 0.526923 Ga\n0.039779 0.223774 0.026923 Ga\n0.539779 0.776226 0.473077 Ga\n0.897077 0.498931 0.850761 P\n0.397077 0.501069 0.649239 P\n0.102923 0.501069 0.149239 P\n0.602923 0.498931 0.350761 P\n0.223387 0.003338 0.461066 P\n0.723387 0.996662 0.038934 P\n0.776613 0.996662 0.538934 P\n0.276613 0.003338 0.961066 P\n0.928369 0.541282 0.741835 O\n0.428369 0.458718 0.758165 O\n0.071631 0.458718 0.258165 O\n0.571631 0.541282 0.241835 O\n0.115311 0.844143 0.507897 O\n0.615311 0.155857 0.992103 O\n0.884689 0.155857 0.492103 O\n0.384689 0.844143 0.007897 O\n0.904947 0.571032 0.571575 O\n0.404947 0.428968 0.928425 O\n0.095053 0.428968 0.428425 O\n0.595053 0.571032 0.071575 O\n0.213561 0.525403 0.626576 O\n0.713561 0.474597 0.873424 O\n0.786439 0.474597 0.373424 O\n0.286439 0.525403 0.126576 O\n0.865904 0.877843 0.625912 O\n0.365904 0.122157 0.874088 O\n0.134096 0.122157 0.374088 O\n0.634096 0.877843 0.125912 O\n0.961083 0.646527 0.889121 O\n0.461083 0.353473 0.610879 O\n0.038917 0.353473 0.110879 O\n0.538917 0.646527 0.389121 O\n0.992601 0.329468 0.899510 O\n0.492601 0.670532 0.600490 O\n0.007399 0.670532 0.100490 O\n0.507399 0.329468 0.399510 O\n0.381327 0.942174 0.420876 O\n0.881327 0.057826 0.079124 O\n0.618673 0.057826 0.579124 O\n0.118673 0.942174 0.920876 O\n0.160457 0.781893 0.704077 O\n0.660457 0.218107 0.795923 O\n0.839543 0.218107 0.295923 O\n0.339543 0.781893 0.204077 O\n0.270411 0.095023 0.538836 O\n0.770411 0.904977 0.961164 O\n0.729589 0.904977 0.461164 O\n0.229589 0.095023 0.038836 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cs",
"V",
"Ga",
"P",
"O"
],
"chemical_system": "Cs-Ga-O-P-V",
"density": 3.4322864741632246,
"density_atomic": 0.06520256607080781,
"volume": 920.2091821791493,
"volume_molar": 9.236048706212202,
"formula_full": "Cs4 V4 Ga4 P8 O40",
"formula_reduced": "CsVGa(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -435.6813754900001,
"energy_per_atom": -7.261356258166669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.40137549,
"band_gap": 0.6753999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0023996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.970000Z",
"spacegroup": 14
},
{
"id": "mp-1204757",
"created_at": "2022-09-04T14:41:28.614056Z",
"structure_string": "Cs4 Al4 V4 P8 O40\n1.0\n7.782179 0.000000 -2.131484\n0.000000 8.276532 0.000000\n0.176386 0.000000 14.275370\nCs Al V P O\n4 4 4 8 40\ndirect\n0.617836 0.976041 0.299441 Cs\n0.117836 0.523959 0.799441 Cs\n0.382164 0.023959 0.700559 Cs\n0.882164 0.476041 0.200559 Cs\n0.246947 0.961815 0.966508 Al\n0.746947 0.538185 0.466508 Al\n0.753053 0.038185 0.033492 Al\n0.253053 0.461815 0.533492 Al\n0.660432 0.544801 0.863943 V\n0.160432 0.955199 0.363943 V\n0.339568 0.455199 0.136057 V\n0.839568 0.044801 0.636057 V\n0.536456 0.728209 0.039908 P\n0.036456 0.771791 0.539908 P\n0.463544 0.271791 0.960092 P\n0.963544 0.228209 0.460092 P\n0.142689 0.107183 0.147002 P\n0.642689 0.392817 0.647002 P\n0.857311 0.892817 0.852998 P\n0.357311 0.607183 0.352998 P\n0.504862 0.660206 0.798998 O\n0.004862 0.839794 0.298998 O\n0.495138 0.339794 0.201002 O\n0.995138 0.160206 0.701002 O\n0.640784 0.612797 0.991106 O\n0.140784 0.887203 0.491106 O\n0.359216 0.387203 0.008894 O\n0.859216 0.112797 0.508894 O\n0.500102 0.642233 0.128375 O\n0.000102 0.857767 0.628375 O\n0.499898 0.357767 0.871625 O\n0.999898 0.142233 0.371625 O\n0.370720 0.785502 0.966517 O\n0.870720 0.714498 0.466517 O\n0.629280 0.214498 0.033483 O\n0.129280 0.285502 0.533483 O\n0.351911 0.121043 0.921353 O\n0.851911 0.378957 0.421353 O\n0.648089 0.878957 0.078647 O\n0.148089 0.621043 0.578647 O\n0.549815 0.564728 0.383413 O\n0.049815 0.935272 0.883413 O\n0.450185 0.435272 0.616587 O\n0.950185 0.064728 0.116587 O\n0.239217 0.009352 0.084982 O\n0.739217 0.490648 0.584982 O\n0.760783 0.990648 0.915018 O\n0.260783 0.509352 0.415018 O\n0.160344 0.289707 0.132166 O\n0.660344 0.210293 0.632166 O\n0.839656 0.710293 0.867834 O\n0.339656 0.789707 0.367834 O\n0.218418 0.062439 0.254096 O\n0.718418 0.437561 0.754096 O\n0.781582 0.937561 0.745904 O\n0.281582 0.562439 0.245904 O\n0.356020 0.085261 0.431850 O\n0.856020 0.414739 0.931850 O\n0.643980 0.914739 0.568150 O\n0.143980 0.585261 0.068150 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cs",
"Al",
"V",
"P",
"O"
],
"chemical_system": "Al-Cs-O-P-V",
"density": 3.115745665862066,
"density_atomic": 0.06503497822166769,
"volume": 922.580458095853,
"volume_molar": 9.259848968464182,
"formula_full": "Cs4 Al4 V4 P8 O40",
"formula_reduced": "CsAlV(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -451.23900257,
"energy_per_atom": -7.520650042833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.95900257,
"band_gap": 0.6073999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.00217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.633000Z",
"spacegroup": 14
},
{
"id": "mp-561324",
"created_at": "2022-09-04T14:42:04.119644Z",
"structure_string": "V8 P16 N8 Cl80 O8\n1.0\n10.406504 0.000000 0.000000\n0.000000 16.448364 0.000000\n0.000000 0.000000 20.726389\nV P N Cl O\n8 16 8 80 8\ndirect\n0.797761 0.583301 0.369684 V\n0.702239 0.083301 0.369684 V\n0.797761 0.916699 0.869684 V\n0.297761 0.916699 0.630316 V\n0.702239 0.416699 0.869684 V\n0.202239 0.416699 0.630316 V\n0.202239 0.083301 0.130316 V\n0.297761 0.583301 0.130316 V\n0.658447 0.646872 0.654649 P\n0.158447 0.853128 0.345351 P\n0.193384 0.279631 0.905255 P\n0.806616 0.779631 0.594745 P\n0.841553 0.146872 0.654649 P\n0.806616 0.720369 0.094745 P\n0.158447 0.646872 0.845351 P\n0.341553 0.353128 0.345351 P\n0.193384 0.220369 0.405255 P\n0.658447 0.853128 0.154649 P\n0.306616 0.720369 0.405255 P\n0.306616 0.779631 0.905255 P\n0.693384 0.220369 0.094745 P\n0.841553 0.353128 0.154649 P\n0.693384 0.279631 0.594745 P\n0.341553 0.146872 0.845351 P\n0.192953 0.719595 0.891129 N\n0.807047 0.219595 0.608871 N\n0.807047 0.280405 0.108871 N\n0.307047 0.219595 0.891129 N\n0.692953 0.780405 0.108871 N\n0.692953 0.719595 0.608871 N\n0.307047 0.280405 0.391129 N\n0.192953 0.780405 0.391129 N\n0.375419 0.664975 0.327302 Cl\n0.624581 0.164975 0.172698 Cl\n0.373374 0.182045 0.755166 Cl\n0.994452 0.599193 0.320657 Cl\n0.793810 0.778848 0.881137 Cl\n0.165506 0.576318 0.042134 Cl\n0.793810 0.721152 0.381137 Cl\n0.126626 0.682045 0.755166 Cl\n0.124581 0.335025 0.827302 Cl\n0.494452 0.900807 0.679343 Cl\n0.165506 0.923682 0.542134 Cl\n0.498767 0.092924 0.876271 Cl\n0.834494 0.076318 0.457866 Cl\n0.998767 0.407076 0.123729 Cl\n0.747877 0.635295 0.034455 Cl\n0.206190 0.221152 0.118863 Cl\n0.005548 0.099193 0.179343 Cl\n0.126626 0.817955 0.255166 Cl\n0.252123 0.135295 0.465545 Cl\n0.368694 0.043820 0.601108 Cl\n0.834494 0.423682 0.957866 Cl\n0.631306 0.956180 0.398892 Cl\n0.994452 0.900807 0.820657 Cl\n0.875419 0.664975 0.172698 Cl\n0.001233 0.907076 0.376271 Cl\n0.252123 0.364705 0.965545 Cl\n0.955513 0.774632 0.053744 Cl\n0.626626 0.682045 0.744834 Cl\n0.752123 0.364705 0.534455 Cl\n0.498767 0.407076 0.376271 Cl\n0.868694 0.456180 0.398892 Cl\n0.544487 0.274632 0.053744 Cl\n0.334494 0.423682 0.542134 Cl\n0.001233 0.592924 0.876271 Cl\n0.205987 0.061984 0.839699 Cl\n0.706190 0.278848 0.881137 Cl\n0.505548 0.400807 0.820657 Cl\n0.373374 0.317955 0.255166 Cl\n0.873374 0.317955 0.244834 Cl\n0.955513 0.725368 0.553744 Cl\n0.294013 0.938016 0.339699 Cl\n0.247877 0.864705 0.965545 Cl\n0.334494 0.076318 0.042134 Cl\n0.455513 0.774632 0.446256 Cl\n0.375419 0.835025 0.827302 Cl\n0.794013 0.561984 0.660301 Cl\n0.293810 0.778848 0.618863 Cl\n0.005548 0.400807 0.679343 Cl\n0.044487 0.274632 0.446256 Cl\n0.505548 0.099193 0.320657 Cl\n0.626626 0.817955 0.244834 Cl\n0.044487 0.225368 0.946256 Cl\n0.131306 0.956180 0.101108 Cl\n0.544487 0.225368 0.553744 Cl\n0.875419 0.835025 0.672698 Cl\n0.706190 0.221152 0.381137 Cl\n0.631306 0.543820 0.898892 Cl\n0.206190 0.278848 0.618863 Cl\n0.705987 0.438016 0.160301 Cl\n0.624581 0.335025 0.672698 Cl\n0.998767 0.092924 0.623729 Cl\n0.494452 0.599193 0.179343 Cl\n0.665506 0.923682 0.957866 Cl\n0.752123 0.135295 0.034455 Cl\n0.794013 0.938016 0.160301 Cl\n0.747877 0.864705 0.534455 Cl\n0.501233 0.592924 0.623729 Cl\n0.124581 0.164975 0.327302 Cl\n0.705987 0.061984 0.660301 Cl\n0.294013 0.561984 0.839699 Cl\n0.873374 0.182045 0.744834 Cl\n0.131306 0.543820 0.601108 Cl\n0.293810 0.721152 0.118863 Cl\n0.205987 0.438016 0.339699 Cl\n0.455513 0.725368 0.946256 Cl\n0.868694 0.043820 0.898892 Cl\n0.665506 0.576318 0.457866 Cl\n0.501233 0.907076 0.123729 Cl\n0.368694 0.456180 0.101108 Cl\n0.247877 0.635295 0.465545 Cl\n0.702882 0.566299 0.310268 O\n0.797118 0.433701 0.810268 O\n0.297118 0.433701 0.689732 O\n0.202882 0.566299 0.189732 O\n0.297118 0.066299 0.189732 O\n0.797118 0.066299 0.310268 O\n0.202882 0.933701 0.689732 O\n0.702882 0.933701 0.810268 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"V",
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-V",
"density": 1.862582819344731,
"density_atomic": 0.03382439500320017,
"volume": 3547.7352954471658,
"volume_molar": 17.80413444033585,
"formula_full": "V8 P16 N8 Cl80 O8",
"formula_reduced": "VP2NCl10O",
"formula_anonymous": "ABCD2E10",
"energy": -565.669271,
"energy_per_atom": -4.713910591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.565271,
"band_gap": 1.6309,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1954204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.578000Z",
"spacegroup": 61
},
{
"id": "mp-1193615",
"created_at": "2022-09-04T14:41:56.373196Z",
"structure_string": "Na2 Mn2 P4 N2 O20\n1.0\n8.365467 4.537982 0.000000\n-8.365467 4.537982 0.000000\n0.000000 1.591409 5.384189\nNa Mn P N O\n2 2 4 2 20\ndirect\n0.971483 0.828719 0.865503 Na\n0.828719 0.971483 0.365503 Na\n0.127729 0.608199 0.611195 Mn\n0.608199 0.127729 0.111195 Mn\n0.333086 0.780124 0.022727 P\n0.780124 0.333086 0.522727 P\n0.204560 0.947505 0.253550 P\n0.947505 0.204560 0.753550 P\n0.346002 0.430807 0.135196 N\n0.430807 0.346002 0.635196 N\n0.305349 0.678192 0.281478 O\n0.678192 0.305349 0.781478 O\n0.300018 0.684195 0.817808 O\n0.684195 0.300018 0.317808 O\n0.517093 0.951805 0.931030 O\n0.951805 0.517093 0.431030 O\n0.199338 0.835838 0.051325 O\n0.835838 0.199338 0.551325 O\n0.162730 0.833859 0.514245 O\n0.833859 0.162730 0.014245 O\n0.073827 0.984035 0.217987 O\n0.984035 0.073827 0.717987 O\n0.393793 0.110806 0.181786 O\n0.110806 0.393793 0.681786 O\n0.969310 0.552869 0.882467 O\n0.552869 0.969310 0.382467 O\n0.627765 0.688210 0.068569 O\n0.688210 0.627765 0.568569 O\n0.508012 0.498539 0.600133 O\n0.498539 0.508012 0.100133 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"N",
"O"
],
"chemical_system": "Mn-N-Na-O-P",
"density": 2.549963735415848,
"density_atomic": 0.07338680886741131,
"volume": 408.7928125366686,
"volume_molar": 8.206026195907038,
"formula_full": "Na2 Mn2 P4 N2 O20",
"formula_reduced": "NaMnP2NO10",
"formula_anonymous": "ABCD2E10",
"energy": -197.17283067,
"energy_per_atom": -6.5724276889999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.61683067,
"band_gap": 0.7464000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.490000Z",
"spacegroup": 9
},
{
"id": "mp-559852",
"created_at": "2022-09-04T14:44:26.836982Z",
"structure_string": "Cs2 U2 Ga2 P4 O20\n1.0\n-7.942275 0.000000 0.000000\n-0.967200 -8.591123 0.000000\n3.099739 3.343396 7.870900\nCs U Ga P O\n2 2 2 4 20\ndirect\n0.332808 0.304053 0.484227 Cs\n0.667192 0.695947 0.515773 Cs\n0.785032 0.078504 0.333898 U\n0.214968 0.921496 0.666102 U\n0.754585 0.421929 0.987915 Ga\n0.245415 0.578071 0.012085 Ga\n0.957266 0.325157 0.716111 P\n0.042734 0.674843 0.283889 P\n0.472952 0.263874 0.056297 P\n0.527048 0.736126 0.943703 P\n0.367385 0.992109 0.593668 O\n0.556188 0.227491 0.218262 O\n0.320057 0.136456 0.926822 O\n0.887480 0.540971 0.212531 O\n0.054943 0.845991 0.726552 O\n0.200247 0.645737 0.424005 O\n0.975662 0.852090 0.376096 O\n0.402347 0.448318 0.115834 O\n0.908373 0.323081 0.866312 O\n0.799753 0.354263 0.575995 O\n0.679943 0.863544 0.073178 O\n0.024338 0.147910 0.623904 O\n0.945057 0.154009 0.273448 O\n0.443812 0.772509 0.781738 O\n0.091627 0.676919 0.133688 O\n0.617468 0.255709 0.972548 O\n0.382532 0.744291 0.027452 O\n0.112520 0.459029 0.787469 O\n0.597653 0.551682 0.884166 O\n0.632615 0.007891 0.406332 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Cs",
"U",
"Ga",
"P",
"O"
],
"chemical_system": "Cs-Ga-O-P-U",
"density": 4.097420561412747,
"density_atomic": 0.05586013780137195,
"volume": 537.055603168655,
"volume_molar": 10.78074812742781,
"formula_full": "Cs2 U2 Ga2 P4 O20",
"formula_reduced": "CsUGa(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -239.33931408,
"energy_per_atom": -7.977977136000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.59931408,
"band_gap": 2.311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.354000Z",
"spacegroup": 2
},
{
"id": "mp-1203689",
"created_at": "2022-09-04T14:44:56.948398Z",
"structure_string": "Rb4 Al4 V4 P8 O40\n1.0\n7.917120 0.000000 0.000000\n0.000000 8.294048 0.000000\n-4.298427 0.000000 13.700131\nRb Al V P O\n4 4 4 8 40\ndirect\n0.315545 0.471056 0.198600 Rb\n0.315545 0.028944 0.698600 Rb\n0.684455 0.528944 0.801400 Rb\n0.684455 0.971056 0.301400 Rb\n0.714912 0.537455 0.465015 Al\n0.714912 0.962545 0.965015 Al\n0.285088 0.462545 0.534985 Al\n0.285088 0.037455 0.034985 Al\n0.799972 0.451304 0.136115 V\n0.799972 0.048696 0.636115 V\n0.200028 0.548696 0.863885 V\n0.200028 0.951304 0.363885 V\n0.493102 0.273304 0.958691 P\n0.493102 0.226696 0.458691 P\n0.506898 0.726696 0.041309 P\n0.506898 0.773304 0.541309 P\n0.995991 0.603940 0.351496 P\n0.995991 0.896060 0.851496 P\n0.004009 0.396060 0.648504 P\n0.004009 0.103940 0.148504 P\n0.704665 0.331389 0.198675 O\n0.704665 0.168611 0.698675 O\n0.295335 0.668611 0.801325 O\n0.295335 0.831389 0.301325 O\n0.653649 0.383286 0.006419 O\n0.653649 0.116714 0.506419 O\n0.346351 0.616714 0.993581 O\n0.346351 0.883286 0.493581 O\n0.556994 0.116873 0.919413 O\n0.556994 0.383127 0.419413 O\n0.443006 0.883127 0.080587 O\n0.443006 0.616873 0.580587 O\n0.370207 0.362641 0.870025 O\n0.370207 0.137359 0.370025 O\n0.629793 0.637359 0.129975 O\n0.629793 0.862641 0.629975 O\n0.396932 0.221395 0.033514 O\n0.396932 0.278605 0.533514 O\n0.603068 0.778605 0.966486 O\n0.603068 0.721395 0.466486 O\n0.929190 0.574639 0.063898 O\n0.929190 0.925361 0.563898 O\n0.070810 0.425361 0.936102 O\n0.070810 0.074639 0.436102 O\n0.972308 0.556370 0.244426 O\n0.972308 0.943630 0.744426 O\n0.027692 0.443630 0.755574 O\n0.027692 0.056370 0.255574 O\n0.158999 0.513053 0.416276 O\n0.158999 0.986947 0.916276 O\n0.841001 0.486947 0.583724 O\n0.841001 0.013053 0.083724 O\n0.017513 0.787130 0.363961 O\n0.017513 0.712870 0.863961 O\n0.982487 0.212870 0.636039 O\n0.982487 0.287130 0.136039 O\n0.830315 0.555057 0.379963 O\n0.830315 0.944943 0.879963 O\n0.169685 0.444943 0.620037 O\n0.169685 0.055057 0.120037 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"Al",
"V",
"P",
"O"
],
"chemical_system": "Al-O-P-Rb-V",
"density": 2.8450249683406157,
"density_atomic": 0.06669492038786225,
"volume": 899.6187363456146,
"volume_molar": 9.029384434344365,
"formula_full": "Rb4 Al4 V4 P8 O40",
"formula_reduced": "RbAlV(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -451.18936201,
"energy_per_atom": -7.519822700166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.90936201,
"band_gap": 0.5551999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1190632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.884000Z",
"spacegroup": 14
},
{
"id": "mp-1211192",
"created_at": "2022-09-04T14:46:36.475311Z",
"structure_string": "Na2 Ca2 P4 N2 O20\n1.0\n8.177552 5.072073 0.000000\n-8.177552 5.072073 0.000000\n0.000000 1.439807 5.690057\nNa Ca P N O\n2 2 4 2 20\ndirect\n0.669817 0.546119 0.658739 Na\n0.546119 0.669817 0.158739 Na\n0.896978 0.343939 0.874392 Ca\n0.343939 0.896978 0.374392 Ca\n0.313635 0.566345 0.751410 P\n0.566345 0.313635 0.251410 P\n0.135459 0.723328 0.947320 P\n0.723328 0.135459 0.447320 P\n0.029098 0.161047 0.375039 N\n0.161047 0.029098 0.875039 N\n0.653042 0.347462 0.996283 O\n0.347462 0.653042 0.496283 O\n0.570393 0.980463 0.536442 O\n0.980463 0.570393 0.036442 O\n0.042243 0.026312 0.920337 O\n0.026312 0.042243 0.420337 O\n0.281109 0.682809 0.918083 O\n0.682809 0.281109 0.418083 O\n0.162361 0.407559 0.809072 O\n0.407559 0.162361 0.309072 O\n0.142071 0.816305 0.703718 O\n0.816305 0.142071 0.203718 O\n0.940702 0.595945 0.646128 O\n0.595945 0.940702 0.146128 O\n0.840089 0.172801 0.614620 O\n0.172801 0.840089 0.114620 O\n0.454162 0.559963 0.832055 O\n0.559963 0.454162 0.332055 O\n0.813365 0.802680 0.853361 O\n0.802680 0.813365 0.353361 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Ca",
"P",
"N",
"O"
],
"chemical_system": "Ca-N-Na-O-P",
"density": 2.10386606388185,
"density_atomic": 0.063557357462472,
"volume": 472.0145896203089,
"volume_molar": 9.475127664890449,
"formula_full": "Na2 Ca2 P4 N2 O20",
"formula_reduced": "NaCaP2NO10",
"formula_anonymous": "ABCD2E10",
"energy": -197.9165077,
"energy_per_atom": -6.597216923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.1765077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.466000Z",
"spacegroup": 9
},
{
"id": "mp-1235419",
"created_at": "2022-09-04T14:46:19.874732Z",
"structure_string": "Li1 Ti1 V2 Cr1 O10\n1.0\n6.484058 0.000000 0.000000\n0.000000 6.484058 0.000000\n0.000000 0.000000 5.372126\nLi Ti V Cr O\n1 1 2 1 10\ndirect\n0.750000 0.250000 0.000000 Li\n0.750000 0.250000 0.500000 Ti\n0.250000 0.250000 0.627760 V\n0.750000 0.750000 0.372240 V\n0.250000 0.750000 0.500000 Cr\n0.040283 0.750000 0.305943 O\n0.250000 0.250000 0.326686 O\n0.250000 0.540283 0.694057 O\n0.250000 0.959717 0.694057 O\n0.459717 0.750000 0.305943 O\n0.533680 0.250000 0.719811 O\n0.750000 0.033680 0.280189 O\n0.750000 0.466320 0.280189 O\n0.750000 0.750000 0.673314 O\n0.966320 0.250000 0.719811 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 2.710566083858676,
"density_atomic": 0.06641272295455312,
"volume": 225.86033718666596,
"volume_molar": 9.067751617594432,
"formula_full": "Li1 Ti1 V2 Cr1 O10",
"formula_reduced": "LiTiV2CrO10",
"formula_anonymous": "ABCD2E10",
"energy": -122.03508759,
"energy_per_atom": -8.135672506,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.76608759,
"band_gap": 0.1706,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.351000Z",
"spacegroup": 115
},
{
"id": "mp-863294",
"created_at": "2022-09-04T14:39:39.850119Z",
"structure_string": "Rb4 V4 Ga4 P8 O40\n1.0\n8.172346 0.000000 0.000000\n0.000000 7.964495 0.000000\n0.000000 3.748833 13.707942\nRb V Ga P O\n4 4 4 8 40\ndirect\n0.036861 0.680154 0.206750 Rb\n0.536861 0.319846 0.293250 Rb\n0.963139 0.319846 0.793250 Rb\n0.463139 0.680154 0.706750 Rb\n0.050251 0.198415 0.132329 V\n0.550251 0.801585 0.367671 V\n0.949749 0.801585 0.867671 V\n0.449749 0.198415 0.632329 V\n0.961445 0.279871 0.473966 Ga\n0.461445 0.720129 0.026034 Ga\n0.038555 0.720129 0.526034 Ga\n0.538555 0.279871 0.973966 Ga\n0.900196 0.995886 0.350668 P\n0.400196 0.004114 0.149332 P\n0.099804 0.004114 0.649332 P\n0.599804 0.995886 0.850668 P\n0.220697 0.504179 0.959196 P\n0.720697 0.495821 0.540804 P\n0.779303 0.495821 0.040804 P\n0.279303 0.504179 0.459196 P\n0.932567 0.038018 0.240225 O\n0.432567 0.961982 0.259775 O\n0.067433 0.961982 0.759775 O\n0.567433 0.038018 0.740225 O\n0.116823 0.340116 0.005313 O\n0.616823 0.659884 0.494687 O\n0.883177 0.659884 0.994687 O\n0.383177 0.340116 0.505313 O\n0.905109 0.068858 0.069532 O\n0.405109 0.931142 0.430468 O\n0.094891 0.931142 0.930468 O\n0.594891 0.068858 0.569532 O\n0.214752 0.017519 0.127716 O\n0.714752 0.982481 0.372284 O\n0.785248 0.982481 0.872284 O\n0.285248 0.017519 0.627716 O\n0.871124 0.381421 0.128887 O\n0.371124 0.618579 0.371113 O\n0.128876 0.618579 0.871113 O\n0.628876 0.381421 0.628887 O\n0.974062 0.138453 0.392732 O\n0.474062 0.861547 0.107268 O\n0.025938 0.861547 0.607268 O\n0.525938 0.138453 0.892732 O\n0.988098 0.819727 0.397036 O\n0.488098 0.180273 0.102964 O\n0.011902 0.180273 0.602964 O\n0.511902 0.819727 0.897036 O\n0.383901 0.449754 0.918604 O\n0.883901 0.550246 0.581396 O\n0.616099 0.550246 0.081396 O\n0.116099 0.449754 0.418604 O\n0.166024 0.285214 0.203182 O\n0.666024 0.714786 0.296818 O\n0.833976 0.714786 0.796818 O\n0.333976 0.285214 0.703182 O\n0.263633 0.601913 0.038199 O\n0.763633 0.398087 0.461801 O\n0.736367 0.398087 0.961801 O\n0.236367 0.601913 0.538199 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"V",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P-Rb-V",
"density": 3.1867684834467616,
"density_atomic": 0.06724716850526297,
"volume": 892.2308750487274,
"volume_molar": 8.95523319993568,
"formula_full": "Rb4 V4 Ga4 P8 O40",
"formula_reduced": "RbVGa(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -435.5930826,
"energy_per_atom": -7.25988471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.3130826,
"band_gap": 0.5916999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0022777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.857000Z",
"spacegroup": 14
},
{
"id": "mp-1236317",
"created_at": "2022-09-04T14:43:33.211649Z",
"structure_string": "Li1 Ti1 V2 Cr1 O10\n1.0\n6.600901 0.045238 0.140359\n0.045092 6.599910 -0.126150\n0.093814 -0.085397 4.875845\nLi Ti V Cr O\n1 1 2 1 10\ndirect\n0.504519 0.990701 0.989001 Li\n0.751849 0.246473 0.494273 Ti\n0.259118 0.241630 0.600691 V\n0.746374 0.755043 0.391352 V\n0.252196 0.747021 0.496463 Cr\n0.031725 0.755642 0.320543 O\n0.288313 0.212565 0.267850 O\n0.261004 0.526701 0.674203 O\n0.265902 0.954746 0.720748 O\n0.459958 0.761223 0.271189 O\n0.526832 0.232113 0.726695 O\n0.738464 0.020693 0.261837 O\n0.742580 0.483161 0.311609 O\n0.714184 0.784993 0.724290 O\n0.986983 0.237293 0.679813 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 2.8843940300548043,
"density_atomic": 0.07067175478603249,
"volume": 212.2488686663344,
"volume_molar": 8.521283755062797,
"formula_full": "Li1 Ti1 V2 Cr1 O10",
"formula_reduced": "LiTiV2CrO10",
"formula_anonymous": "ABCD2E10",
"energy": -122.73798965,
"energy_per_atom": -8.182532643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.46898965,
"band_gap": 0.6066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9972619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.194000Z",
"spacegroup": 1
}
]
}