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=10145",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10143",
"results": [
{
"id": "mp-720215",
"created_at": "2022-09-04T14:43:58.959269Z",
"structure_string": "K7 H12 Pt4 C16 N16 O6\n1.0\n9.813935 0.000000 0.000000\n-2.905228 9.873774 0.000000\n-3.626191 -3.462090 9.853709\nK H Pt C N O\n7 12 4 16 16 6\ndirect\n0.011279 0.654395 0.397156 K\n0.366959 0.766874 0.862896 K\n0.275425 0.069543 0.675090 K\n0.724585 0.930338 0.325374 K\n0.988521 0.499742 0.995711 K\n0.630999 0.230631 0.138821 K\n0.990210 0.345931 0.603190 K\n0.252405 0.903147 0.365518 H\n0.271935 0.339244 0.877124 H\n0.374955 0.875857 0.476800 H\n0.383485 0.424908 0.825795 H\n0.349766 0.717108 0.155152 H\n0.344270 0.580074 0.062770 H\n0.639460 0.412367 0.934382 H\n0.637895 0.277558 0.841565 H\n0.616847 0.575015 0.174089 H\n0.625627 0.123607 0.523197 H\n0.726706 0.661806 0.122053 H\n0.747256 0.096053 0.635035 H\n0.000455 0.000492 0.000139 Pt\n0.236432 0.244405 0.257964 Pt\n0.500108 0.500088 0.499771 Pt\n0.763931 0.756658 0.741559 Pt\n0.180154 0.000290 0.951054 C\n0.041341 0.783943 0.161773 C\n0.088570 0.346462 0.234743 C\n0.063665 0.130775 0.432052 C\n0.336327 0.536378 0.556875 C\n0.621012 0.865287 0.723579 C\n0.464003 0.729810 0.354160 C\n0.407240 0.410785 0.106614 C\n0.594382 0.589359 0.893218 C\n0.536247 0.270139 0.645041 C\n0.378730 0.135115 0.277060 C\n0.663986 0.463901 0.442733 C\n0.936172 0.869783 0.567231 C\n0.912464 0.655460 0.762713 C\n0.963783 0.220529 0.841897 C\n0.820473 0.000078 0.049179 C\n0.006016 0.603493 0.772763 N\n0.028764 0.863543 0.099925 N\n0.240203 0.563942 0.585253 N\n0.136452 0.162557 0.369056 N\n0.286683 0.006772 0.923392 N\n0.535421 0.925616 0.720759 N\n0.664188 0.659856 0.845659 N\n0.482267 0.644416 0.407287 N\n0.518040 0.355681 0.592298 N\n0.337261 0.340405 0.154144 N\n0.464052 0.074419 0.280410 N\n0.713805 0.992587 0.076913 N\n0.863099 0.838968 0.630228 N\n0.760318 0.436441 0.414649 N\n0.973341 0.138384 0.901175 N\n0.995340 0.398951 0.222934 N\n0.280737 0.897306 0.457139 O\n0.280768 0.347225 0.793326 O\n0.305691 0.658085 0.058533 O\n0.678138 0.334348 0.938479 O\n0.719776 0.652835 0.206320 O\n0.721178 0.104234 0.544383 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt",
"density": 2.744975522569331,
"density_atomic": 0.06388571250992332,
"volume": 954.8300802080732,
"volume_molar": 9.426428106385423,
"formula_full": "K7 H12 Pt4 C16 N16 O6",
"formula_reduced": "K7H12Pt4C16(N8O3)2",
"formula_anonymous": "A4B6C7D12E16F16",
"energy": -402.87659515,
"energy_per_atom": -6.604534346721311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.75459515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.677000Z",
"spacegroup": 1
},
{
"id": "mp-639164",
"created_at": "2022-09-04T14:41:17.770969Z",
"structure_string": "Co14 Te8 Br12 O24\n1.0\n4.320975 10.445416 0.000000\n-4.320975 10.445416 0.000000\n0.000000 8.436843 12.206992\nCo Te Br O\n14 8 12 24\ndirect\n0.526618 0.894170 0.619489 Co\n0.477653 0.102951 0.876508 Co\n0.473382 0.105830 0.380511 Co\n0.897049 0.522347 0.623492 Co\n0.522347 0.897049 0.123492 Co\n0.267241 0.062655 0.838939 Co\n0.000000 0.000000 0.500000 Co\n0.105830 0.473382 0.880511 Co\n0.732759 0.937345 0.161061 Co\n0.937345 0.732759 0.661061 Co\n0.000000 0.000000 0.000000 Co\n0.894170 0.526618 0.119489 Co\n0.102951 0.477653 0.376508 Co\n0.062655 0.267241 0.338939 Co\n0.323318 0.326538 0.638071 Te\n0.124705 0.110689 0.599715 Te\n0.326538 0.323318 0.138071 Te\n0.673462 0.676682 0.861929 Te\n0.889311 0.875295 0.900285 Te\n0.875295 0.889311 0.400285 Te\n0.110689 0.124705 0.099715 Te\n0.676682 0.673462 0.361929 Te\n0.902341 0.274972 0.825065 Br\n0.725028 0.097659 0.674935 Br\n0.274972 0.902341 0.325065 Br\n0.602919 0.628763 0.111038 Br\n0.291574 0.810710 0.850005 Br\n0.810710 0.291574 0.350005 Br\n0.397080 0.371237 0.888962 Br\n0.189290 0.708426 0.649995 Br\n0.097659 0.725028 0.174935 Br\n0.628763 0.602920 0.611038 Br\n0.708426 0.189290 0.149995 Br\n0.371237 0.397081 0.388962 Br\n0.058352 0.338063 0.542732 O\n0.872568 0.935835 0.007560 O\n0.492539 0.085278 0.142068 O\n0.003925 0.362756 0.030536 O\n0.996075 0.637244 0.969464 O\n0.935835 0.872568 0.507560 O\n0.064165 0.127432 0.492440 O\n0.271907 0.281946 0.799153 O\n0.507461 0.914722 0.857932 O\n0.085278 0.492539 0.642068 O\n0.123151 0.346996 0.173086 O\n0.127432 0.064165 0.992440 O\n0.914722 0.507461 0.357932 O\n0.876849 0.653004 0.826914 O\n0.346996 0.123151 0.673086 O\n0.661937 0.941648 0.957268 O\n0.637244 0.996075 0.469464 O\n0.338063 0.058352 0.042732 O\n0.653004 0.876849 0.326914 O\n0.941648 0.661937 0.457268 O\n0.281946 0.271907 0.299153 O\n0.728093 0.718054 0.200847 O\n0.718054 0.728093 0.700847 O\n0.362756 0.003925 0.530536 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Co",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Te",
"density": 4.805254362403309,
"density_atomic": 0.0526358745809558,
"volume": 1101.910065364146,
"volume_molar": 11.441133652558083,
"formula_full": "Co14 Te8 Br12 O24",
"formula_reduced": "Co7Te4(BrO2)6",
"formula_anonymous": "A4B6C7D12",
"energy": -336.86748556,
"energy_per_atom": -5.808060095862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.03948556,
"band_gap": 2.2401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.851000Z",
"spacegroup": 15
},
{
"id": "mp-1227542",
"created_at": "2022-09-04T14:40:58.921896Z",
"structure_string": "Ce7 Ti4 Se12 O6\n1.0\n0.000000 3.846221 0.000000\n0.008784 0.000000 11.124497\n14.075489 1.923110 -0.099020\nCe Ti Se O\n7 4 12 6\ndirect\n0.197706 0.421470 0.604587 Ce\n0.799775 0.576813 0.400450 Ce\n0.567738 0.770968 0.864524 Ce\n0.436737 0.232701 0.126526 Ce\n0.056096 0.267874 0.887809 Ce\n0.946984 0.731857 0.106031 Ce\n0.323121 0.955063 0.353759 Ce\n0.500620 0.500414 0.998760 Ti\n0.208859 0.733810 0.582281 Ti\n0.787688 0.268369 0.424623 Ti\n0.000626 0.000665 0.998748 Ti\n0.363319 0.709400 0.273362 Se\n0.636367 0.293399 0.727266 Se\n0.139341 0.868302 0.721318 Se\n0.860755 0.125769 0.278490 Se\n0.437148 0.951037 0.125704 Se\n0.560511 0.047742 0.878978 Se\n0.338586 0.380593 0.322829 Se\n0.662452 0.617796 0.675096 Se\n0.063832 0.540893 0.872336 Se\n0.936195 0.460395 0.127610 Se\n0.756630 0.842520 0.486739 Se\n0.246444 0.155743 0.507111 Se\n0.484988 0.670969 0.030024 O\n0.514995 0.328666 0.970011 O\n0.022004 0.832872 0.955992 O\n0.977302 0.168255 0.045397 O\n0.252870 0.594807 0.494261 O\n0.746492 0.405540 0.507016 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ce",
"Ti",
"Se",
"O"
],
"chemical_system": "Ce-O-Se-Ti",
"density": 6.109398131818711,
"density_atomic": 0.04815234875012992,
"volume": 602.2551495979052,
"volume_molar": 12.506432014873939,
"formula_full": "Ce7 Ti4 Se12 O6",
"formula_reduced": "Ce7Ti4(Se2O)6",
"formula_anonymous": "A4B6C7D12",
"energy": -217.2927198,
"energy_per_atom": -7.492852406896551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.5067198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6160557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.717000Z",
"spacegroup": 8
},
{
"id": "mp-1219125",
"created_at": "2022-09-04T14:39:59.481564Z",
"structure_string": "Sm7 Ti4 Se12 O6\n1.0\n1.909759 14.130018 0.000000\n-1.909759 14.130018 0.000000\n0.000000 0.082461 11.198727\nSm Ti Se O\n7 4 12 6\ndirect\n0.057613 0.057613 0.730539 Sm\n0.946808 0.946808 0.269991 Sm\n0.567891 0.567891 0.229492 Sm\n0.438235 0.438235 0.767353 Sm\n0.196155 0.196155 0.575870 Sm\n0.799087 0.799087 0.422948 Sm\n0.325249 0.325249 0.046346 Sm\n0.208823 0.208823 0.265086 Ti\n0.785912 0.785912 0.731238 Ti\n0.500608 0.500608 0.499879 Ti\n0.000913 0.000913 0.999486 Ti\n0.437030 0.437030 0.049193 Se\n0.561273 0.561273 0.952041 Se\n0.339337 0.339337 0.621964 Se\n0.661974 0.661974 0.381488 Se\n0.063991 0.063991 0.457746 Se\n0.935734 0.935734 0.540702 Se\n0.757452 0.757452 0.154540 Se\n0.246340 0.246340 0.846274 Se\n0.139927 0.139927 0.134397 Se\n0.859847 0.859847 0.873312 Se\n0.363040 0.363040 0.288616 Se\n0.636714 0.636714 0.707161 Se\n0.485539 0.485539 0.333161 O\n0.514283 0.514283 0.667598 O\n0.020447 0.020447 0.163457 O\n0.978499 0.978499 0.834102 O\n0.251222 0.251222 0.403442 O\n0.747717 0.747717 0.597270 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Sm",
"Ti",
"Se",
"O"
],
"chemical_system": "O-Se-Sm-Ti",
"density": 6.2847947906584976,
"density_atomic": 0.047981968813439205,
"volume": 604.3937069934785,
"volume_molar": 12.55084130335491,
"formula_full": "Sm7 Ti4 Se12 O6",
"formula_reduced": "Sm7Ti4(Se2O)6",
"formula_anonymous": "A4B6C7D12",
"energy": -208.96220128,
"energy_per_atom": -7.205593147586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.17620128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6190777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.572000Z",
"spacegroup": 8
},
{
"id": "mp-650277",
"created_at": "2022-09-04T14:39:44.967487Z",
"structure_string": "Pr24 Si16 Ni28\n1.0\n5.951790 0.000000 0.000000\n0.000000 7.438188 0.000000\n0.000000 0.000000 29.785811\nPr Si Ni\n24 16 28\ndirect\n0.873081 0.521036 0.250000 Pr\n0.886301 0.617036 0.920724 Pr\n0.623584 0.250000 0.500000 Pr\n0.606084 0.612241 0.818059 Pr\n0.393916 0.387759 0.318059 Pr\n0.393916 0.112241 0.818059 Pr\n0.126919 0.478964 0.750000 Pr\n0.376416 0.750000 0.000000 Pr\n0.113699 0.382964 0.420724 Pr\n0.606084 0.887759 0.181941 Pr\n0.113699 0.117036 0.920724 Pr\n0.886301 0.882964 0.420724 Pr\n0.376416 0.750000 0.500000 Pr\n0.126919 0.021036 0.250000 Pr\n0.113699 0.382964 0.079276 Pr\n0.606084 0.612241 0.681941 Pr\n0.873081 0.978964 0.750000 Pr\n0.113699 0.117036 0.579276 Pr\n0.606084 0.887759 0.318059 Pr\n0.393916 0.112241 0.681941 Pr\n0.886301 0.617036 0.579276 Pr\n0.886301 0.882964 0.079276 Pr\n0.623584 0.250000 0.000000 Pr\n0.393916 0.387759 0.181941 Pr\n0.111969 0.769234 0.672338 Si\n0.391020 0.465477 0.583060 Si\n0.608980 0.534523 0.416940 Si\n0.608980 0.534523 0.083060 Si\n0.391020 0.034523 0.083060 Si\n0.888031 0.269234 0.827662 Si\n0.888031 0.230766 0.327662 Si\n0.391020 0.465477 0.916940 Si\n0.888031 0.269234 0.672338 Si\n0.111969 0.730766 0.327662 Si\n0.608980 0.965477 0.916940 Si\n0.111969 0.730766 0.172338 Si\n0.608980 0.965477 0.583060 Si\n0.391020 0.034523 0.416940 Si\n0.111969 0.769234 0.827662 Si\n0.888031 0.230766 0.172338 Si\n0.645809 0.257474 0.890296 Ni\n0.150189 0.094486 0.018269 Ni\n0.841060 0.971600 0.851974 Ni\n0.312090 0.824721 0.750000 Ni\n0.354191 0.757474 0.890296 Ni\n0.150189 0.405514 0.518269 Ni\n0.841060 0.528400 0.148026 Ni\n0.849811 0.905514 0.518269 Ni\n0.150189 0.094486 0.481731 Ni\n0.354191 0.757474 0.609704 Ni\n0.841060 0.528400 0.351974 Ni\n0.158940 0.028400 0.351974 Ni\n0.158940 0.471600 0.851974 Ni\n0.849811 0.594486 0.481731 Ni\n0.158940 0.471600 0.648026 Ni\n0.687910 0.175279 0.250000 Ni\n0.645809 0.242526 0.390296 Ni\n0.645809 0.242526 0.109704 Ni\n0.849811 0.905514 0.981731 Ni\n0.150189 0.405514 0.981731 Ni\n0.687910 0.324721 0.750000 Ni\n0.158940 0.028400 0.148026 Ni\n0.841060 0.971600 0.648026 Ni\n0.849811 0.594486 0.018269 Ni\n0.312090 0.675279 0.250000 Ni\n0.354191 0.742526 0.109704 Ni\n0.645809 0.257474 0.609704 Ni\n0.354191 0.742526 0.390296 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 6.8940539396505045,
"density_atomic": 0.05156852777328351,
"volume": 1318.633727512176,
"volume_molar": 11.677938114649717,
"formula_full": "Pr24 Si16 Ni28",
"formula_reduced": "Pr6Si4Ni7",
"formula_anonymous": "A4B6C7",
"energy": -404.02397349,
"energy_per_atom": -5.941529021911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.02397349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.872427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.900000Z",
"spacegroup": 57
},
{
"id": "mp-16544",
"created_at": "2022-09-04T14:46:06.377250Z",
"structure_string": "Mg4 As6 Ir7\n1.0\n-4.093808 4.093808 4.093808\n4.093808 -4.093808 4.093808\n4.093808 4.093808 -4.093808\nMg As Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.686332 0.686332 0.000000 As\n0.313668 0.313668 0.000000 As\n0.000000 0.686332 0.686332 As\n0.000000 0.313668 0.313668 As\n0.686332 0.000000 0.686332 As\n0.313668 0.000000 0.313668 As\n0.000000 0.000000 0.000000 Ir\n0.250000 0.500000 0.750000 Ir\n0.750000 0.250000 0.500000 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n0.750000 0.500000 0.250000 Ir\n0.250000 0.750000 0.500000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Mg",
"As",
"Ir"
],
"chemical_system": "As-Ir-Mg",
"density": 11.449577942878776,
"density_atomic": 0.061945037329975174,
"volume": 274.4368351808823,
"volume_molar": 9.721748536401138,
"formula_full": "Mg4 As6 Ir7",
"formula_reduced": "Mg4As6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -103.89734802,
"energy_per_atom": -6.111608707058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.89734802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.918000Z",
"spacegroup": 229
},
{
"id": "mp-22062",
"created_at": "2022-09-04T14:45:55.807172Z",
"structure_string": "Yb4 As6 Rh7\n1.0\n-4.176171 4.176171 4.176171\n4.176171 -4.176171 4.176171\n4.176171 4.176171 -4.176171\nYb As Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.679838 0.000000 0.679838 As\n0.679838 0.679838 0.000000 As\n0.320162 0.320162 0.000000 As\n0.000000 0.679838 0.679838 As\n0.000000 0.320162 0.320162 As\n0.320162 0.000000 0.320162 As\n0.500000 0.750000 0.250000 Rh\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.500000 0.250000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Yb",
"As",
"Rh"
],
"chemical_system": "As-Rh-Yb",
"density": 10.613057497543185,
"density_atomic": 0.05835178023503047,
"volume": 291.33644134809697,
"volume_molar": 10.320406225386613,
"formula_full": "Yb4 As6 Rh7",
"formula_reduced": "Yb4As6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -101.90657739,
"energy_per_atom": -5.994504552352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.90657739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.135000Z",
"spacegroup": 229
},
{
"id": "mp-1190044",
"created_at": "2022-09-04T14:45:09.973524Z",
"structure_string": "Tm4 Ge6 Os7\n1.0\n-4.164740 4.164740 4.164740\n4.164740 -4.164740 4.164740\n4.164740 4.164740 -4.164740\nTm Ge Os\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.690534 0.690534 0.000000 Ge\n0.309466 0.000000 0.309466 Ge\n0.000000 0.309466 0.309466 Ge\n0.309466 0.309466 0.000000 Ge\n0.690534 0.000000 0.690534 Ge\n0.000000 0.690534 0.690534 Ge\n0.750000 0.250000 0.500000 Os\n0.750000 0.500000 0.250000 Os\n0.500000 0.250000 0.750000 Os\n0.250000 0.500000 0.750000 Os\n0.250000 0.750000 0.500000 Os\n0.500000 0.750000 0.250000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Tm",
"density": 14.040484821093711,
"density_atomic": 0.0588335762044431,
"volume": 288.9506485365777,
"volume_molar": 10.235891048120935,
"formula_full": "Tm4 Ge6 Os7",
"formula_reduced": "Tm4Ge6Os7",
"formula_anonymous": "A4B6C7",
"energy": -131.6556169,
"energy_per_atom": -7.744448052941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.6556169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.099000Z",
"spacegroup": 229
},
{
"id": "mp-18135",
"created_at": "2022-09-04T14:45:15.950975Z",
"structure_string": "Zr4 Co7 Ge6\n1.0\n-3.949363 3.949363 3.949363\n3.949363 -3.949363 3.949363\n3.949363 3.949363 -3.949363\nZr Co Ge\n4 7 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.750000 0.500000 0.250000 Co\n0.500000 0.750000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.250000 0.500000 0.750000 Co\n0.680719 0.680719 0.000000 Ge\n0.680719 0.000000 0.680719 Ge\n0.319281 0.319281 0.000000 Ge\n0.000000 0.680719 0.680719 Ge\n0.319281 0.000000 0.319281 Ge\n0.000000 0.319281 0.319281 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Zr",
"density": 8.176450664787277,
"density_atomic": 0.06899343544975171,
"volume": 246.4002537224167,
"volume_molar": 8.728570654212396,
"formula_full": "Zr4 Co7 Ge6",
"formula_reduced": "Zr4Co7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -121.93897844,
"energy_per_atom": -7.172881084705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.93897844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8496632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.820000Z",
"spacegroup": 229
},
{
"id": "mp-1217536",
"created_at": "2022-09-04T14:42:25.591551Z",
"structure_string": "Th4 Cu6 Sn7\n1.0\n4.420461 0.000000 0.000000\n0.000000 4.420461 0.000000\n0.000000 0.000000 19.767986\nTh Cu Sn\n4 6 7\ndirect\n0.500000 0.500000 0.376912 Th\n0.500000 0.500000 0.894205 Th\n0.000000 0.000000 0.113739 Th\n0.000000 0.000000 0.621527 Th\n0.500000 0.000000 0.011202 Cu\n0.500000 0.000000 0.494302 Cu\n0.000000 0.500000 0.011202 Cu\n0.000000 0.500000 0.494302 Cu\n0.500000 0.500000 0.154603 Cu\n0.500000 0.500000 0.689444 Cu\n0.500000 0.000000 0.245998 Sn\n0.500000 0.000000 0.764822 Sn\n0.000000 0.500000 0.245998 Sn\n0.000000 0.500000 0.764822 Sn\n0.500000 0.500000 0.563031 Sn\n0.000000 0.000000 0.416067 Sn\n0.000000 0.000000 0.934924 Sn\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Th",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Th",
"density": 9.201235179375237,
"density_atomic": 0.04401000013897308,
"volume": 386.27584517877887,
"volume_molar": 13.683573599144552,
"formula_full": "Th4 Cu6 Sn7",
"formula_reduced": "Th4Cu6Sn7",
"formula_anonymous": "A4B6C7",
"energy": -87.08881589,
"energy_per_atom": -5.1228715229411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.08881589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0597856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.557000Z",
"spacegroup": 99
},
{
"id": "mp-1188796",
"created_at": "2022-09-04T14:42:08.034204Z",
"structure_string": "Sc4 Ge6 Ru7\n1.0\n-4.081136 4.081136 4.081136\n4.081136 -4.081136 4.081136\n4.081136 4.081136 -4.081136\nSc Ge Ru\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.690939 0.690939 0.000000 Ge\n0.309061 0.000000 0.309061 Ge\n0.000000 0.309061 0.309061 Ge\n0.309061 0.309061 0.000000 Ge\n0.690938 0.000000 0.690939 Ge\n0.000000 0.690939 0.690939 Ge\n0.750000 0.250000 0.500000 Ru\n0.750000 0.500000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n0.250000 0.500000 0.750000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.750000 0.250000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Sc",
"density": 8.0808339413693,
"density_atomic": 0.06252385217992373,
"volume": 271.89623491334817,
"volume_molar": 9.631749404483582,
"formula_full": "Sc4 Ge6 Ru7",
"formula_reduced": "Sc4Ge6Ru7",
"formula_anonymous": "A4B6C7",
"energy": -128.5396886,
"energy_per_atom": -7.561158152941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.5396886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0379232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.894000Z",
"spacegroup": 229
},
{
"id": "mp-1188834",
"created_at": "2022-09-04T14:41:27.841353Z",
"structure_string": "Tb4 Ge6 Ir7\n1.0\n-4.213084 4.213084 4.213084\n4.213084 -4.213084 4.213084\n4.213084 4.213084 -4.213084\nTb Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.681571 0.681571 0.000000 Ge\n0.318429 0.000000 0.318429 Ge\n0.000000 0.318429 0.318429 Ge\n0.318429 0.318429 0.000000 Ge\n0.681571 0.000000 0.681571 Ge\n0.000000 0.681571 0.681571 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Tb",
"density": 13.417643691109395,
"density_atomic": 0.056831428914903344,
"volume": 299.1302581086776,
"volume_molar": 10.596497175915223,
"formula_full": "Tb4 Ge6 Ir7",
"formula_reduced": "Tb4Ge6Ir7",
"formula_anonymous": "A4B6C7",
"energy": -122.87429678,
"energy_per_atom": -7.227899810588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.87429678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0204094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.088000Z",
"spacegroup": 229
}
]
}