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=is_stable&page=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12121",
"results": [
{
"id": "mp-706657",
"created_at": "2022-09-04T14:41:15.296588Z",
"structure_string": "Al13 Si5 H18 Cl1 O38\n1.0\n0.000000 7.039081 7.039081\n7.039081 0.000000 7.039081\n7.039081 7.039081 0.000000\nAl Si H Cl O\n13 5 18 1 38\ndirect\n0.765700 0.406418 0.062182 Al\n0.406418 0.765700 0.062182 Al\n0.765700 0.765700 0.062182 Al\n0.765700 0.765700 0.406418 Al\n0.765700 0.406418 0.765700 Al\n0.765700 0.062182 0.406418 Al\n0.750000 0.750000 0.750000 Al\n0.406418 0.765700 0.765700 Al\n0.406418 0.062182 0.765700 Al\n0.765700 0.062182 0.765700 Al\n0.062182 0.765700 0.406418 Al\n0.062182 0.406418 0.765700 Al\n0.062182 0.765700 0.765700 Al\n0.113295 0.113295 0.113295 Si\n0.660116 0.113295 0.113295 Si\n0.250000 0.250000 0.250000 Si\n0.113295 0.113295 0.660116 Si\n0.113295 0.660116 0.113295 Si\n0.480184 0.480184 0.130246 H\n0.909386 0.480184 0.130246 H\n0.651869 0.348131 0.348131 H\n0.480184 0.909386 0.130246 H\n0.651869 0.348131 0.651869 H\n0.348131 0.651869 0.348131 H\n0.651869 0.651869 0.348131 H\n0.909386 0.480184 0.480184 H\n0.348131 0.651869 0.651869 H\n0.480184 0.480184 0.909386 H\n0.480184 0.909386 0.480184 H\n0.480184 0.130246 0.480184 H\n0.909386 0.130246 0.480184 H\n0.480184 0.130246 0.909386 H\n0.348131 0.348131 0.651869 H\n0.130246 0.480184 0.480184 H\n0.130246 0.909386 0.480184 H\n0.130246 0.480184 0.909386 H\n0.500000 0.500000 0.500000 Cl\n0.722221 0.277779 0.277779 O\n0.544773 0.544773 0.099538 O\n0.810915 0.544773 0.099538 O\n0.544773 0.810915 0.099538 O\n0.277779 0.722221 0.277779 O\n0.722221 0.722221 0.277779 O\n0.722221 0.277779 0.722221 O\n0.275296 0.001993 0.001993 O\n0.720718 0.001993 0.001993 O\n0.810915 0.544773 0.544773 O\n0.001993 0.001993 0.275296 O\n0.001993 0.275296 0.001993 O\n0.720718 0.001993 0.275296 O\n0.720718 0.275296 0.001993 O\n0.824732 0.824732 0.525805 O\n0.824732 0.525805 0.824732 O\n0.544773 0.544773 0.810915 O\n0.544773 0.810915 0.544773 O\n0.182681 0.182681 0.182681 O\n0.451958 0.182681 0.182681 O\n0.277779 0.722221 0.722221 O\n0.182681 0.451958 0.182681 O\n0.182681 0.182681 0.451958 O\n0.544773 0.099538 0.544773 O\n0.810915 0.099538 0.544773 O\n0.525805 0.824732 0.824732 O\n0.824732 0.824732 0.824732 O\n0.275296 0.720718 0.001993 O\n0.001993 0.001993 0.720718 O\n0.275296 0.001993 0.720718 O\n0.001993 0.720718 0.001993 O\n0.544773 0.099538 0.810915 O\n0.001993 0.275296 0.720718 O\n0.001993 0.720718 0.275296 O\n0.277779 0.277779 0.722221 O\n0.099538 0.544773 0.544773 O\n0.099538 0.810915 0.544773 O\n0.099538 0.544773 0.810915 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Al",
"Si",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-O-Si",
"density": 2.744165791653838,
"density_atomic": 0.10751854521641323,
"volume": 697.5540810103045,
"volume_molar": 5.6010251514086615,
"formula_full": "Al13 Si5 H18 Cl1 O38",
"formula_reduced": "Al13Si5H18ClO38",
"formula_anonymous": "AB5C13D18E38",
"energy": -521.6425870099999,
"energy_per_atom": -6.955234493466666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.92258701,
"band_gap": 4.268800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.053000Z",
"spacegroup": 216
},
{
"id": "mp-561519",
"created_at": "2022-09-04T14:41:15.298006Z",
"structure_string": "Na2 Fe2 Se4 O16\n1.0\n5.022257 0.004341 0.156452\n1.948577 4.594245 7.474960\n-2.012330 -4.636374 7.162100\nNa Fe Se O\n2 2 4 16\ndirect\n0.000000 0.250000 0.250000 Na\n0.000000 0.750000 0.750000 Na\n0.999999 0.500000 0.500000 Fe\n0.000001 0.000000 0.000001 Fe\n0.362359 0.569636 0.207305 Se\n0.362359 0.069637 0.707305 Se\n0.637641 0.430363 0.792695 Se\n0.637641 0.930363 0.292695 Se\n0.283835 0.429773 0.145938 O\n0.283835 0.929773 0.645939 O\n0.716165 0.570226 0.854062 O\n0.716165 0.070227 0.354061 O\n0.764631 0.402818 0.638195 O\n0.764631 0.902819 0.138193 O\n0.235370 0.597182 0.361805 O\n0.235369 0.097181 0.861807 O\n0.767216 0.238361 0.966589 O\n0.767214 0.738363 0.466588 O\n0.232784 0.761639 0.033411 O\n0.232786 0.261637 0.533412 O\n0.271775 0.486084 0.718873 O\n0.271774 0.986085 0.218870 O\n0.728225 0.513916 0.281127 O\n0.728226 0.013915 0.781130 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Na-O-Se",
"density": 3.571061237877764,
"density_atomic": 0.07075126060834158,
"volume": 339.21657075280996,
"volume_molar": 8.511708071658003,
"formula_full": "Na2 Fe2 Se4 O16",
"formula_reduced": "NaFe(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -146.92030562,
"energy_per_atom": -6.121679400833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.41630562,
"band_gap": 1.9104,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.258000Z",
"spacegroup": 12
},
{
"id": "mp-560520",
"created_at": "2022-09-04T14:41:15.305213Z",
"structure_string": "Fe6 Te2 C18 S2 O18\n1.0\n8.107393 0.000000 0.000000\n4.050680 9.044266 0.000000\n1.651682 0.834348 14.731344\nFe Te C S O\n6 2 18 2 18\ndirect\n0.352874 0.245932 0.149093 Fe\n0.647126 0.754068 0.850907 Fe\n0.415307 0.298437 0.345358 Fe\n0.584693 0.701563 0.654642 Fe\n0.272519 0.576470 0.233097 Fe\n0.727481 0.423530 0.766903 Fe\n0.020868 0.468273 0.250460 Te\n0.979132 0.531727 0.749540 Te\n0.299486 0.306884 0.025312 C\n0.700514 0.693116 0.974688 C\n0.650496 0.868434 0.616043 C\n0.349504 0.131566 0.383957 C\n0.064493 0.733958 0.319634 C\n0.935507 0.266042 0.680366 C\n0.303870 0.429630 0.447304 C\n0.696130 0.570370 0.552696 C\n0.683270 0.207195 0.394376 C\n0.316730 0.792805 0.605624 C\n0.788108 0.884750 0.820291 C\n0.211892 0.115250 0.179709 C\n0.448015 0.684248 0.274035 C\n0.551985 0.315752 0.725965 C\n0.608801 0.055933 0.127640 C\n0.391199 0.944067 0.872360 C\n0.198988 0.693912 0.110630 C\n0.801012 0.306088 0.889370 C\n0.537021 0.351331 0.205723 S\n0.462979 0.648669 0.794277 S\n0.863905 0.962324 0.814480 O\n0.136095 0.037676 0.185520 O\n0.757869 0.972943 0.123308 O\n0.242131 0.027057 0.876692 O\n0.719859 0.650858 0.050059 O\n0.280141 0.349142 0.949941 O\n0.523816 0.751554 0.292649 O\n0.476184 0.248446 0.707351 O\n0.245245 0.496750 0.511480 O\n0.754755 0.503250 0.488520 O\n0.684092 0.967824 0.587189 O\n0.315908 0.032176 0.412811 O\n0.166574 0.824229 0.596398 O\n0.833426 0.175771 0.403602 O\n0.950020 0.808816 0.368719 O\n0.049980 0.191184 0.631281 O\n0.161461 0.734943 0.037513 O\n0.838539 0.265057 0.962487 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Fe",
"Te",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-O-S-Te",
"density": 1.7810613356812983,
"density_atomic": 0.04258541737762132,
"volume": 1080.1819691492105,
"volume_molar": 14.141321444848964,
"formula_full": "Fe6 Te2 C18 S2 O18",
"formula_reduced": "Fe3TeC9SO9",
"formula_anonymous": "ABC3D9E9",
"energy": -344.49935097,
"energy_per_atom": -7.489116325434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.74735097,
"band_gap": 2.0164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.629000Z",
"spacegroup": 2
},
{
"id": "mp-695307",
"created_at": "2022-09-04T14:41:15.308013Z",
"structure_string": "K12 Sb4 H36 S16 O18\n1.0\n11.272098 0.000000 0.000000\n0.000000 10.544244 0.000000\n0.000000 1.089497 11.735798\nK Sb H S O\n12 4 36 16 18\ndirect\n0.790432 0.113212 0.887448 K\n0.871017 0.852784 0.171987 K\n0.016644 0.415440 0.593788 K\n0.482368 0.191632 0.421534 K\n0.540648 0.413895 0.131992 K\n0.711668 0.504968 0.827113 K\n0.290432 0.886788 0.112552 K\n0.371017 0.147216 0.828013 K\n0.516644 0.584560 0.406212 K\n0.982368 0.808368 0.578466 K\n0.040648 0.586105 0.868008 K\n0.211668 0.495032 0.172887 K\n0.170683 0.173426 0.392100 Sb\n0.346981 0.648833 0.642438 Sb\n0.670683 0.826574 0.607900 Sb\n0.846981 0.351167 0.357562 Sb\n0.995180 0.594437 0.089654 H\n0.868455 0.217741 0.127416 H\n0.895439 0.602816 0.298363 H\n0.772892 0.121133 0.170395 H\n0.819802 0.312724 0.672221 H\n0.055932 0.896559 0.903654 H\n0.711657 0.174045 0.627523 H\n0.102386 0.320006 0.406084 H\n0.357377 0.698071 0.273966 H\n0.828919 0.774137 0.769603 H\n0.763468 0.806306 0.493303 H\n0.778139 0.566060 0.091394 H\n0.510056 0.339024 0.936668 H\n0.668322 0.776738 0.941125 H\n0.654068 0.636991 0.099421 H\n0.689122 0.212343 0.313431 H\n0.531311 0.752207 0.203417 H\n0.500250 0.910183 0.918736 H\n0.495180 0.405563 0.910346 H\n0.368455 0.782259 0.872584 H\n0.395439 0.397184 0.701637 H\n0.272892 0.878867 0.829605 H\n0.319802 0.687276 0.327779 H\n0.555932 0.103441 0.096346 H\n0.211657 0.825955 0.372477 H\n0.602386 0.679994 0.593916 H\n0.857377 0.301929 0.726034 H\n0.328919 0.225863 0.230397 H\n0.263468 0.193694 0.506697 H\n0.278139 0.433940 0.908606 H\n0.010056 0.660976 0.063332 H\n0.168322 0.223262 0.058875 H\n0.154068 0.363009 0.900579 H\n0.189122 0.787657 0.686569 H\n0.031311 0.247793 0.796583 H\n0.000250 0.089817 0.081264 H\n0.642452 0.408031 0.586691 S\n0.423051 0.612769 0.830319 S\n0.601673 0.229173 0.651272 S\n0.798245 0.600823 0.365879 S\n0.868331 0.083479 0.384601 S\n0.940799 0.859406 0.908337 S\n0.047853 0.109044 0.609923 S\n0.872851 0.077439 0.560021 S\n0.142452 0.591969 0.413309 S\n0.923051 0.387231 0.169681 S\n0.101673 0.770827 0.348728 S\n0.298245 0.399177 0.634121 S\n0.368331 0.916521 0.615399 S\n0.440799 0.140594 0.091663 S\n0.547853 0.890956 0.390077 S\n0.372851 0.922561 0.439979 S\n0.038871 0.335917 0.816125 O\n0.595842 0.216165 0.782119 O\n0.925224 0.360088 0.878020 O\n0.213795 0.392230 0.954919 O\n0.334791 0.870551 0.887634 O\n0.575651 0.927967 0.958238 O\n0.175469 0.695409 0.691811 O\n0.798438 0.719266 0.712151 O\n0.660347 0.857872 0.892074 O\n0.538871 0.664083 0.183875 O\n0.095842 0.783835 0.217881 O\n0.425224 0.639912 0.121980 O\n0.713795 0.607770 0.045081 O\n0.834791 0.129449 0.112366 O\n0.075651 0.072033 0.041762 O\n0.675469 0.304591 0.308189 O\n0.298438 0.280734 0.287849 O\n0.160347 0.142128 0.107926 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"K",
"Sb",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Sb",
"density": 2.135138431236583,
"density_atomic": 0.06165461958579602,
"volume": 1394.8670931352672,
"volume_molar": 9.767541832968151,
"formula_full": "K12 Sb4 H36 S16 O18",
"formula_reduced": "K6Sb2H18S8O9",
"formula_anonymous": "A2B6C8D9E18",
"energy": -371.42675916,
"energy_per_atom": -4.318915804186047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.06075916,
"band_gap": 2.0284,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.443000Z",
"spacegroup": 4
},
{
"id": "mp-1093624",
"created_at": "2022-09-04T14:41:15.315053Z",
"structure_string": "Cr1 Tc2 Ge1\n1.0\n-4.841186 4.852700 7.673092\n4.841186 -4.852700 7.673092\n4.841186 4.852700 -7.673092\nCr Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.740538 0.000000 0.740538 Tc\n0.259462 0.000000 0.259462 Tc\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Tc",
"Ge"
],
"chemical_system": "Cr-Ge-Tc",
"density": 0.7384071714631721,
"density_atomic": 0.005547462592367353,
"volume": 721.0503781500976,
"volume_molar": 108.5566718067779,
"formula_full": "Cr1 Tc2 Ge1",
"formula_reduced": "CrTc2Ge",
"formula_anonymous": "ABC2",
"energy": -22.15454756,
"energy_per_atom": -5.53863689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.15454756,
"band_gap": 0.2037999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.193000Z",
"spacegroup": 71
},
{
"id": "mp-1191559",
"created_at": "2022-09-04T14:41:15.324647Z",
"structure_string": "Nb6 Rh18\n1.0\n2.772390 -4.801920 0.000000\n2.772390 4.801920 0.000000\n0.000000 0.000000 13.507159\nNb Rh\n6 18\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.410693 Nb\n0.666667 0.333333 0.589307 Nb\n0.666667 0.333333 0.910693 Nb\n0.333333 0.666667 0.089307 Nb\n0.503841 0.496159 0.250000 Rh\n0.503841 0.007682 0.250000 Rh\n0.992318 0.496159 0.250000 Rh\n0.496159 0.503841 0.750000 Rh\n0.496159 0.992318 0.750000 Rh\n0.007682 0.503841 0.750000 Rh\n0.166001 0.332001 0.917469 Rh\n0.667999 0.833999 0.917469 Rh\n0.166001 0.833999 0.917469 Rh\n0.833999 0.667999 0.082531 Rh\n0.332001 0.166001 0.082531 Rh\n0.833999 0.166001 0.082531 Rh\n0.833999 0.667999 0.417469 Rh\n0.332001 0.166001 0.417469 Rh\n0.833999 0.166001 0.417469 Rh\n0.166001 0.332001 0.582531 Rh\n0.667999 0.833999 0.582531 Rh\n0.166001 0.833999 0.582531 Rh\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nb",
"Rh"
],
"chemical_system": "Nb-Rh",
"density": 11.126422364979316,
"density_atomic": 0.06673412795632858,
"volume": 359.63607729624965,
"volume_molar": 9.024079499384397,
"formula_full": "Nb6 Rh18",
"formula_reduced": "NbRh3",
"formula_anonymous": "AB3",
"energy": -205.36611675,
"energy_per_atom": -8.55692153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.36611675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.434000Z",
"spacegroup": 194
},
{
"id": "mp-1111896",
"created_at": "2022-09-04T14:41:15.329330Z",
"structure_string": "Na3 Er1 Cl6\n1.0\n0.000000 5.291885 5.291885\n5.291885 0.000000 5.291885\n5.291885 5.291885 0.000000\nNa Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.754919 0.245081 0.245081 Cl\n0.245081 0.245081 0.754919 Cl\n0.245081 0.754919 0.754919 Cl\n0.245081 0.754919 0.245081 Cl\n0.754919 0.245081 0.754919 Cl\n0.754919 0.754919 0.245081 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-Na",
"density": 2.515256689204504,
"density_atomic": 0.033739513101317176,
"volume": 296.3883909637571,
"volume_molar": 17.848926100136573,
"formula_full": "Na3 Er1 Cl6",
"formula_reduced": "Na3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -41.9657314,
"energy_per_atom": -4.19657314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.2817314,
"band_gap": 4.0398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.826000Z",
"spacegroup": 225
},
{
"id": "mp-983519",
"created_at": "2022-09-04T14:41:15.331296Z",
"structure_string": "Sn1 H22 C6 N2 Cl4\n1.0\n6.600147 0.000000 0.000000\n-0.544324 7.402713 0.000000\n-1.107279 -2.830087 7.918743\nSn H C N Cl\n1 22 6 2 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.253407 0.707459 0.210455 H\n0.746593 0.292541 0.789545 H\n0.930547 0.822303 0.138322 H\n0.069453 0.177697 0.861678 H\n0.062536 0.062831 0.221317 H\n0.937464 0.937169 0.778683 H\n0.114366 0.374868 0.531183 H\n0.885634 0.625132 0.468817 H\n0.278898 0.457345 0.733242 H\n0.721102 0.542655 0.266758 H\n0.295061 0.225331 0.585176 H\n0.704939 0.774669 0.414824 H\n0.168929 0.728568 0.929105 H\n0.831071 0.271432 0.070895 H\n0.039411 0.925128 0.358769 H\n0.960589 0.074872 0.641231 H\n0.441294 0.761128 0.005113 H\n0.558706 0.238872 0.994887 H\n0.307980 0.965053 0.009977 H\n0.692020 0.034947 0.990023 H\n0.375598 0.933714 0.282654 H\n0.624402 0.066286 0.717346 H\n0.056882 0.918923 0.230568 C\n0.943118 0.081077 0.769432 C\n0.296077 0.822685 0.022203 C\n0.703923 0.177315 0.977797 C\n0.266121 0.372668 0.599557 C\n0.733879 0.627332 0.400443 C\n0.254627 0.841967 0.194997 N\n0.745373 0.158033 0.805003 N\n0.255119 0.410669 0.199936 Cl\n0.744881 0.589331 0.800064 Cl\n0.649436 0.165663 0.396051 Cl\n0.350564 0.834337 0.603949 Cl\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.6428241434122905,
"density_atomic": 0.09046222707651506,
"volume": 386.90181671512664,
"volume_molar": 6.657077715880609,
"formula_full": "Sn1 H22 C6 N2 Cl4",
"formula_reduced": "SnH22C6(NCl2)2",
"formula_anonymous": "AB2C4D6E22",
"energy": -173.06015060999997,
"energy_per_atom": -4.944575731714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.88215061,
"band_gap": 4.0721,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.172000Z",
"spacegroup": 2
},
{
"id": "mp-1100744",
"created_at": "2022-09-04T14:41:15.335098Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.458090 10.581048 0.000000\n-1.458090 10.581048 0.000000\n0.000000 2.983392 9.329813\nLi Mn Co O\n9 2 5 16\ndirect\n0.684149 0.684149 0.571608 Li\n0.556847 0.556847 0.175990 Li\n0.443153 0.443153 0.824010 Li\n0.059681 0.059681 0.693063 Li\n0.940319 0.940319 0.306937 Li\n0.817116 0.817116 0.935508 Li\n0.315851 0.315851 0.428392 Li\n0.182884 0.182884 0.064492 Li\n0.000000 0.000000 0.000000 Li\n0.248570 0.248570 0.751718 Mn\n0.751430 0.751430 0.248282 Mn\n0.122843 0.122843 0.375535 Co\n0.877157 0.877157 0.624465 Co\n0.613655 0.613655 0.880167 Co\n0.500000 0.500000 0.500000 Co\n0.386345 0.386345 0.119833 Co\n0.778245 0.778245 0.611412 O\n0.660927 0.660927 0.230798 O\n0.537307 0.537307 0.839618 O\n0.163247 0.163247 0.728329 O\n0.031934 0.031934 0.353365 O\n0.902395 0.902395 0.977068 O\n0.404350 0.404350 0.481686 O\n0.276307 0.276307 0.112092 O\n0.595650 0.595650 0.518314 O\n0.462693 0.462693 0.160382 O\n0.339073 0.339073 0.769202 O\n0.968066 0.968066 0.646635 O\n0.836753 0.836753 0.271671 O\n0.723693 0.723693 0.887908 O\n0.221755 0.221755 0.388588 O\n0.097605 0.097605 0.022932 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.17034826135822,
"density_atomic": 0.11115628599972245,
"volume": 287.8829542764671,
"volume_molar": 5.417723978304777,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.34295709,
"energy_per_atom": -6.4794674090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.82495709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.276000Z",
"spacegroup": 12
},
{
"id": "mp-770956",
"created_at": "2022-09-04T14:41:15.336660Z",
"structure_string": "Li4 Ti2 Mn4 O10\n1.0\n7.503363 2.707919 0.000000\n-7.503363 2.707919 0.000000\n0.000000 2.136020 5.003702\nLi Ti Mn O\n4 2 4 10\ndirect\n0.101923 0.898077 0.000000 Li\n0.502053 0.497947 0.000000 Li\n0.797325 0.202675 0.500000 Li\n0.198574 0.801426 0.500000 Li\n0.696294 0.303706 0.000000 Ti\n0.000947 0.999053 0.500000 Ti\n0.902246 0.097754 0.000000 Mn\n0.298919 0.701081 0.000000 Mn\n0.603502 0.396498 0.500000 Mn\n0.394121 0.605879 0.500000 Mn\n0.850868 0.650619 0.749959 O\n0.668574 0.850331 0.737460 O\n0.483869 0.083568 0.784814 O\n0.916432 0.516131 0.215186 O\n0.036259 0.452988 0.763173 O\n0.220045 0.218044 0.717571 O\n0.349381 0.149132 0.250041 O\n0.781956 0.779955 0.282429 O\n0.547012 0.963741 0.236827 O\n0.149669 0.331426 0.262540 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.109744272991737,
"density_atomic": 0.09835964127041863,
"volume": 203.33543048428075,
"volume_molar": 6.122572919357669,
"formula_full": "Li4 Ti2 Mn4 O10",
"formula_reduced": "Li2TiMn2O5",
"formula_anonymous": "AB2C2D5",
"energy": -160.05431618,
"energy_per_atom": -8.002715809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.51231618,
"band_gap": 0.2408999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.529000Z",
"spacegroup": 5
},
{
"id": "mp-573974",
"created_at": "2022-09-04T14:41:15.338107Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n-4.323995 4.323995 12.219215\n4.323995 -4.323995 12.219215\n4.323995 4.323995 -12.219215\nTl Hg Cl\n10 3 16\ndirect\n0.916345 0.452432 0.190204 Tl\n0.452432 0.262228 0.536087 Tl\n0.737772 0.273859 0.190204 Tl\n0.736950 0.736950 0.000000 Tl\n0.083655 0.547568 0.809796 Tl\n0.547568 0.737772 0.463913 Tl\n0.273859 0.083655 0.536087 Tl\n0.726141 0.916345 0.463913 Tl\n0.263050 0.263050 0.000000 Tl\n0.262228 0.726141 0.809796 Tl\n0.000000 0.000000 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.394239 0.394239 0.000000 Cl\n0.664222 0.489078 0.523962 Cl\n0.326485 0.848777 0.175261 Cl\n0.034883 0.859740 0.523962 Cl\n0.489078 0.965117 0.824856 Cl\n0.140260 0.664222 0.175144 Cl\n0.859740 0.335778 0.824856 Cl\n0.510922 0.034883 0.175144 Cl\n0.335778 0.510922 0.476038 Cl\n0.097062 0.097062 0.000000 Cl\n0.848777 0.673515 0.522292 Cl\n0.673515 0.151223 0.824739 Cl\n0.965117 0.140260 0.476038 Cl\n0.605761 0.605761 0.000000 Cl\n0.151223 0.326485 0.477708 Cl\n0.902938 0.902938 0.000000 Cl\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Tl",
"density": 5.8380259169521285,
"density_atomic": 0.03173396467786212,
"volume": 913.8473649411555,
"volume_molar": 18.97695677527837,
"formula_full": "Tl10 Hg3 Cl16",
"formula_reduced": "Tl10Hg3Cl16",
"formula_anonymous": "A3B10C16",
"energy": -89.57585954,
"energy_per_atom": -3.0888227427586203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.75185954,
"band_gap": 2.6482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.347000Z",
"spacegroup": 87
},
{
"id": "mp-1026517",
"created_at": "2022-09-04T14:41:15.343269Z",
"structure_string": "Mg14 Cr1 Ga1\n1.0\n6.257433 -0.003396 0.000000\n-3.131658 5.424189 0.000000\n0.000000 0.000000 10.265533\nMg Cr Ga\n14 1 1\ndirect\n0.167947 0.333973 0.625000 Mg\n0.167441 0.833720 0.625000 Mg\n0.668754 0.333192 0.125000 Mg\n0.665720 0.333172 0.625000 Mg\n0.668754 0.835561 0.125000 Mg\n0.665720 0.832547 0.625000 Mg\n0.329129 0.164473 0.367452 Mg\n0.329129 0.164473 0.882548 Mg\n0.329129 0.664657 0.367452 Mg\n0.329129 0.664657 0.882548 Mg\n0.837039 0.168520 0.372534 Mg\n0.837039 0.168520 0.877466 Mg\n0.837023 0.668512 0.372433 Mg\n0.837023 0.668512 0.877567 Mg\n0.165095 0.332547 0.125000 Cr\n0.165930 0.832964 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Mg",
"density": 2.202441607331893,
"density_atomic": 0.04593498289762027,
"volume": 348.31840550938585,
"volume_molar": 13.110140420476759,
"formula_full": "Mg14 Cr1 Ga1",
"formula_reduced": "Mg14CrGa",
"formula_anonymous": "ABC14",
"energy": -34.27779892,
"energy_per_atom": -2.1423624325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.27779892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5901986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.476000Z",
"spacegroup": 38
}
]
}