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=12126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=12124",
"results": [
{
"id": "mp-684605",
"created_at": "2022-09-04T14:39:45.105773Z",
"structure_string": "Cu17 Se10\n1.0\n2.038191 3.539672 0.000000\n-2.038191 3.539672 0.000000\n0.000000 2.457024 32.967264\nCu Se\n17 10\ndirect\n0.316111 0.316111 0.035373 Cu\n0.626158 0.626158 0.120667 Cu\n0.936935 0.936935 0.216892 Cu\n0.211526 0.211526 0.329865 Cu\n0.523757 0.523757 0.427837 Cu\n0.517922 0.517922 0.269684 Cu\n0.837895 0.837895 0.522948 Cu\n0.874140 0.874140 0.378033 Cu\n0.108586 0.108586 0.630341 Cu\n0.432322 0.432322 0.711578 Cu\n0.422268 0.422268 0.572730 Cu\n0.719674 0.719674 0.811802 Cu\n0.045347 0.045347 0.834537 Cu\n0.005775 0.005775 0.932322 Cu\n0.332051 0.332051 0.955348 Cu\n0.366679 0.366679 0.867676 Cu\n0.659224 0.659224 0.982787 Cu\n0.990757 0.990757 0.012771 Se\n0.295925 0.295925 0.106505 Se\n0.895560 0.895560 0.301890 Se\n0.608633 0.608633 0.198934 Se\n0.511714 0.511714 0.501035 Se\n0.200875 0.200875 0.404431 Se\n0.793336 0.793336 0.602199 Se\n0.100494 0.100494 0.701725 Se\n0.687006 0.687006 0.901151 Se\n0.392329 0.392329 0.789939 Se\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.527434113926192,
"density_atomic": 0.05676007525236313,
"volume": 475.6864729293306,
"volume_molar": 10.609818139290217,
"formula_full": "Cu17 Se10",
"formula_reduced": "Cu17Se10",
"formula_anonymous": "A10B17",
"energy": -109.87608457,
"energy_per_atom": -4.069484613703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.15608457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0292327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.677000Z",
"spacegroup": 8
},
{
"id": "mp-569851",
"created_at": "2022-09-04T14:39:33.939174Z",
"structure_string": "Ho10 Si17\n1.0\n-3.339764 4.116318 9.565360\n3.339764 -4.116318 9.565360\n3.339764 4.116318 -9.565360\nHo Si\n10 17\ndirect\n0.052241 0.563846 0.015706 Ho\n0.352622 0.368847 0.520645 Ho\n0.151798 0.168022 0.520645 Ho\n0.451860 0.963466 0.015706 Ho\n0.647378 0.168022 0.016225 Ho\n0.947759 0.963466 0.511605 Ho\n0.848202 0.368847 0.016225 Ho\n0.548140 0.563846 0.511605 Ho\n0.244591 0.761066 0.005657 Ho\n0.755409 0.761066 0.516475 Ho\n0.895561 0.506197 0.610636 Si\n0.121523 0.088445 0.966921 Si\n0.800890 0.178765 0.377875 Si\n0.300575 0.897598 0.597023 Si\n0.399816 0.501860 0.102044 Si\n0.878477 0.845398 0.966921 Si\n0.104439 0.715075 0.610636 Si\n0.199110 0.576986 0.377875 Si\n0.699425 0.296447 0.597023 Si\n0.000000 0.431795 0.431795 Si\n0.715153 0.671842 0.956689 Si\n0.600184 0.702229 0.102044 Si\n0.000000 0.081086 0.081086 Si\n0.500000 0.388224 0.888224 Si\n0.284847 0.241536 0.956689 Si\n0.581836 0.039308 0.457471 Si\n0.418164 0.875635 0.457471 Si\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 6.713993228348551,
"density_atomic": 0.0513307672670273,
"volume": 526.0003198382668,
"volume_molar": 11.73202950322616,
"formula_full": "Ho10 Si17",
"formula_reduced": "Ho10Si17",
"formula_anonymous": "A10B17",
"energy": -154.68433396,
"energy_per_atom": -5.7290494059259265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.89133396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0191147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.597000Z",
"spacegroup": 44
},
{
"id": "mp-568548",
"created_at": "2022-09-04T14:45:54.267751Z",
"structure_string": "Mg10 B16 Ir19\n1.0\n-5.321679 5.321679 5.321679\n5.321679 -5.321679 5.321679\n5.321679 5.321679 -5.321679\nMg B Ir\n10 16 19\ndirect\n0.347373 0.347373 0.000000 Mg\n0.000000 0.000000 0.333749 Mg\n0.000000 0.347373 0.347373 Mg\n0.652627 0.652627 0.000000 Mg\n0.666251 0.666251 0.666251 Mg\n0.000000 0.333749 0.000000 Mg\n0.000000 0.652627 0.652627 Mg\n0.333749 0.000000 0.000000 Mg\n0.652627 0.000000 0.652627 Mg\n0.347373 0.000000 0.347373 Mg\n0.000000 0.751590 0.424281 B\n0.327308 0.575719 0.575719 B\n0.000000 0.424281 0.751590 B\n0.000000 0.776807 0.000000 B\n0.223193 0.223193 0.223193 B\n0.248410 0.672692 0.248410 B\n0.424281 0.000000 0.751590 B\n0.424281 0.751590 0.000000 B\n0.776807 0.000000 0.000000 B\n0.248410 0.248410 0.672692 B\n0.575719 0.327308 0.575719 B\n0.000000 0.000000 0.776807 B\n0.751590 0.000000 0.424281 B\n0.575719 0.575719 0.327308 B\n0.672692 0.248410 0.248410 B\n0.751590 0.424281 0.000000 B\n0.677664 0.000000 0.182069 Ir\n0.000000 0.182069 0.677664 Ir\n0.500000 0.250000 0.750000 Ir\n0.504405 0.322336 0.322336 Ir\n0.677664 0.182069 0.000000 Ir\n0.817931 0.817931 0.495595 Ir\n0.000000 0.677664 0.182069 Ir\n0.495595 0.817931 0.817931 Ir\n0.182069 0.677664 0.000000 Ir\n0.322336 0.504405 0.322336 Ir\n0.500000 0.750000 0.250000 Ir\n0.182069 0.000000 0.677664 Ir\n0.750000 0.500000 0.250000 Ir\n0.322336 0.322336 0.504405 Ir\n0.250000 0.750000 0.500000 Ir\n0.817931 0.495595 0.817931 Ir\n0.750000 0.250000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.250000 0.500000 0.750000 Ir\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Mg",
"B",
"Ir"
],
"chemical_system": "B-Ir-Mg",
"density": 11.205724301511774,
"density_atomic": 0.07464599277988511,
"volume": 602.84548874171,
"volume_molar": 8.067600866074608,
"formula_full": "Mg10 B16 Ir19",
"formula_reduced": "Mg10B16Ir19",
"formula_anonymous": "A10B16C19",
"energy": -312.01800475,
"energy_per_atom": -6.933733438888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.01800475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.661000Z",
"spacegroup": 217
},
{
"id": "mp-685945",
"created_at": "2022-09-04T14:45:38.421576Z",
"structure_string": "Er14 Ti10 O41\n1.0\n3.646293 6.299717 0.000000\n-3.646293 6.299717 0.000000\n0.000000 0.165942 17.452129\nEr Ti O\n14 10 41\ndirect\n0.161456 0.161456 0.817827 Er\n0.670760 0.670760 0.832601 Er\n0.990799 0.990799 0.999475 Er\n0.517433 0.517433 0.007899 Er\n0.153426 0.669100 0.831710 Er\n0.008703 0.008703 0.497155 Er\n0.669100 0.153426 0.831710 Er\n0.834315 0.834315 0.670813 Er\n0.010058 0.482887 0.496601 Er\n0.166263 0.166263 0.330622 Er\n0.833678 0.325859 0.170339 Er\n0.482887 0.010058 0.496601 Er\n0.325859 0.833678 0.170339 Er\n0.334827 0.334827 0.168542 Er\n0.006553 0.485208 0.998461 Ti\n0.485208 0.006553 0.998461 Ti\n0.349991 0.802158 0.660234 Ti\n0.802158 0.349991 0.660234 Ti\n0.347872 0.347872 0.661892 Ti\n0.666196 0.165170 0.335823 Ti\n0.834950 0.834950 0.167616 Ti\n0.165170 0.666196 0.335823 Ti\n0.499357 0.499357 0.513327 Ti\n0.666786 0.666786 0.336108 Ti\n0.345562 0.815059 0.781014 O\n0.695767 0.695767 0.972330 O\n0.186920 0.642978 0.961674 O\n0.815059 0.345562 0.781014 O\n0.499032 0.499032 0.625229 O\n0.652715 0.195210 0.452445 O\n0.031502 0.031502 0.635196 O\n0.006973 0.006973 0.875783 O\n0.661347 0.177689 0.691276 O\n0.642978 0.186920 0.961674 O\n0.334663 0.334663 0.779333 O\n0.437121 0.031569 0.635785 O\n0.451246 0.014820 0.890032 O\n0.195210 0.652715 0.452445 O\n0.827943 0.827943 0.791781 O\n0.177689 0.661347 0.691276 O\n0.363773 0.363773 0.314886 O\n0.975440 0.590114 0.106009 O\n0.347385 0.347385 0.545381 O\n0.971009 0.555246 0.361033 O\n0.031569 0.437121 0.635785 O\n0.649054 0.649054 0.450912 O\n0.014820 0.451246 0.890032 O\n0.660744 0.660744 0.688455 O\n0.803804 0.347742 0.545261 O\n0.772195 0.364375 0.310479 O\n0.590114 0.975440 0.106009 O\n0.167286 0.167286 0.455133 O\n0.169803 0.169803 0.206812 O\n0.555246 0.971009 0.361033 O\n0.698475 0.698475 0.225793 O\n0.322565 0.883790 0.037073 O\n0.364375 0.772195 0.310479 O\n0.973496 0.973496 0.359780 O\n0.981059 0.981059 0.126949 O\n0.347742 0.803804 0.545261 O\n0.115727 0.683385 0.227602 O\n0.500531 0.500531 0.129350 O\n0.883790 0.322565 0.037073 O\n0.683385 0.115727 0.227602 O\n0.277749 0.277749 0.035652 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.1996562068781325,
"density_atomic": 0.08107040499101209,
"volume": 801.7722374423349,
"volume_molar": 7.428285032827512,
"formula_full": "Er14 Ti10 O41",
"formula_reduced": "Er14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -584.49148858,
"energy_per_atom": -8.992176747384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.32448858,
"band_gap": 0.976,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.137000Z",
"spacegroup": 8
},
{
"id": "mp-675768",
"created_at": "2022-09-04T14:44:59.427548Z",
"structure_string": "Dy14 Ti10 O41\n1.0\n3.654012 6.300799 0.000000\n-3.654012 6.300799 0.000000\n0.000000 0.229083 17.672923\nDy Ti O\n14 10 41\ndirect\n0.344289 0.344289 0.186505 Dy\n0.515898 0.515898 0.998634 Dy\n0.828247 0.828247 0.159479 Dy\n0.834498 0.344875 0.167319 Dy\n0.979176 0.979176 0.990943 Dy\n0.344875 0.834498 0.167319 Dy\n0.500854 0.500854 0.504863 Dy\n0.500978 0.002113 0.500625 Dy\n0.668184 0.668184 0.335359 Dy\n0.002113 0.500978 0.500625 Dy\n0.165705 0.165705 0.834962 Dy\n0.184978 0.669899 0.824406 Dy\n0.326505 0.326505 0.665381 Dy\n0.669899 0.184978 0.824406 Dy\n0.018661 0.489247 0.003034 Ti\n0.489247 0.018661 0.003034 Ti\n0.681200 0.161063 0.335922 Ti\n0.161062 0.681200 0.335922 Ti\n0.164538 0.164538 0.333866 Ti\n0.335897 0.835896 0.665363 Ti\n0.664037 0.664037 0.835783 Ti\n0.835896 0.335897 0.665363 Ti\n0.834566 0.834566 0.667049 Ti\n0.002342 0.002342 0.501321 Ti\n0.797011 0.797011 0.028841 O\n0.700840 0.144985 0.217233 O\n0.861439 0.307600 0.040763 O\n0.144985 0.700840 0.217233 O\n0.496140 0.496140 0.123897 O\n0.292311 0.856737 0.322110 O\n0.458927 0.458927 0.340740 O\n0.270374 0.865113 0.555947 O\n0.165159 0.165159 0.219531 O\n0.307600 0.861439 0.040763 O\n0.483564 0.058187 0.109804 O\n0.667505 0.667505 0.460591 O\n0.460660 0.083794 0.347371 O\n0.675312 0.675312 0.210594 O\n0.856737 0.292311 0.322110 O\n0.865113 0.270374 0.555947 O\n0.142437 0.142437 0.445698 O\n0.936319 0.531698 0.636969 O\n0.137075 0.137075 0.684848 O\n0.885032 0.515625 0.903405 O\n0.058187 0.483564 0.109804 O\n0.083794 0.460660 0.347371 O\n0.856834 0.856834 0.329909 O\n0.865981 0.865981 0.557434 O\n0.147077 0.714186 0.447008 O\n0.531698 0.936319 0.636969 O\n0.135081 0.723643 0.691547 O\n0.332406 0.332406 0.541100 O\n0.327637 0.327637 0.789789 O\n0.515625 0.885032 0.903405 O\n0.616008 0.175241 0.963128 O\n0.796392 0.796392 0.776527 O\n0.513978 0.513978 0.869706 O\n0.714186 0.147077 0.447008 O\n0.723643 0.135081 0.691547 O\n0.530213 0.530213 0.638205 O\n0.822863 0.378001 0.773892 O\n0.175241 0.616008 0.963128 O\n0.997174 0.997174 0.870365 O\n0.219792 0.219792 0.961392 O\n0.378001 0.822863 0.773892 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.957517972259837,
"density_atomic": 0.07987472591542122,
"volume": 813.7743103973595,
"volume_molar": 7.539482221668971,
"formula_full": "Dy14 Ti10 O41",
"formula_reduced": "Dy14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -590.13746996,
"energy_per_atom": -9.079037999384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.97046996,
"band_gap": 2.1137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.901000Z",
"spacegroup": 8
},
{
"id": "mp-676987",
"created_at": "2022-09-04T14:40:28.958058Z",
"structure_string": "Yb14 Ti10 O41\n1.0\n3.746194 6.081921 0.000000\n-3.746194 6.081921 0.000000\n0.000000 0.021132 18.071669\nYb Ti O\n14 10 41\ndirect\n0.034397 0.034397 0.018103 Yb\n0.346414 0.856699 0.816518 Yb\n0.511471 0.511471 0.017747 Yb\n0.331380 0.331380 0.841426 Yb\n0.350614 0.350614 0.334289 Yb\n0.531955 0.966593 0.492686 Yb\n0.843608 0.843608 0.830331 Yb\n0.966593 0.531955 0.492686 Yb\n0.154478 0.154478 0.661557 Yb\n0.996703 0.996703 0.489220 Yb\n0.856699 0.346414 0.816518 Yb\n0.144902 0.650443 0.167711 Yb\n0.650443 0.144902 0.167711 Yb\n0.837398 0.837398 0.328086 Yb\n0.516242 0.026840 0.999768 Ti\n0.650285 0.650285 0.667265 Ti\n0.193827 0.648981 0.680147 Ti\n0.026840 0.516242 0.999768 Ti\n0.326657 0.848873 0.342044 Ti\n0.848873 0.326657 0.342044 Ti\n0.502781 0.502781 0.517709 Ti\n0.648981 0.193827 0.680147 Ti\n0.632001 0.632001 0.211006 Ti\n0.156632 0.156632 0.164777 Ti\n0.680261 0.680261 0.767895 O\n0.830761 0.345069 0.945186 O\n0.660782 0.177795 0.780608 O\n0.475368 0.475368 0.630916 O\n0.345069 0.830761 0.945186 O\n0.314436 0.314436 0.470872 O\n0.325471 0.325471 0.697289 O\n0.533542 0.982277 0.893745 O\n0.606637 0.959803 0.641001 O\n0.315263 0.315263 0.971297 O\n0.177795 0.660782 0.780608 O\n0.982277 0.533542 0.893745 O\n0.179964 0.179964 0.779046 O\n0.363842 0.737820 0.442744 O\n0.346803 0.820448 0.682629 O\n0.959803 0.606637 0.641001 O\n0.055477 0.055477 0.369269 O\n0.201789 0.669058 0.537269 O\n0.005700 0.005700 0.148445 O\n0.194996 0.693781 0.292098 O\n0.947333 0.947333 0.656764 O\n0.737820 0.363842 0.442744 O\n0.016463 0.016463 0.887434 O\n0.820448 0.346803 0.682629 O\n0.669058 0.201789 0.537269 O\n0.838739 0.838739 0.449093 O\n0.025761 0.354742 0.083249 O\n0.009207 0.467716 0.366386 O\n0.778750 0.778750 0.197865 O\n0.693781 0.194996 0.292098 O\n0.719587 0.719587 0.012595 O\n0.898249 0.351290 0.231307 O\n0.610548 0.610548 0.316478 O\n0.467716 0.009207 0.366386 O\n0.644961 0.644961 0.552566 O\n0.354742 0.025761 0.083249 O\n0.351290 0.898249 0.231307 O\n0.519923 0.519923 0.143060 O\n0.682502 0.134745 0.037227 O\n0.295526 0.295526 0.211884 O\n0.134745 0.682502 0.037227 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Yb",
"Ti",
"O"
],
"chemical_system": "O-Ti-Yb",
"density": 7.1729655107664145,
"density_atomic": 0.07893217296870882,
"volume": 823.4918355252685,
"volume_molar": 7.629513458836824,
"formula_full": "Yb14 Ti10 O41",
"formula_reduced": "Yb14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -505.72902992,
"energy_per_atom": -7.780446614153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.56202992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9910922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.737000Z",
"spacegroup": 8
},
{
"id": "mp-676167",
"created_at": "2022-09-04T14:45:26.057930Z",
"structure_string": "Tb14 Ti10 O41\n1.0\n3.658675 6.310339 0.000000\n-3.658675 6.310339 0.000000\n0.000000 0.224274 17.695344\nTb Ti O\n14 10 41\ndirect\n0.833900 0.833900 0.170414 Tb\n0.000994 0.000994 0.001695 Tb\n0.833979 0.335037 0.167240 Tb\n0.335037 0.833979 0.167240 Tb\n0.498369 0.498369 0.500429 Tb\n0.661789 0.661789 0.331668 Tb\n0.516660 0.002271 0.491219 Tb\n0.002271 0.516660 0.491219 Tb\n0.311380 0.311380 0.657972 Tb\n0.168413 0.677330 0.834032 Tb\n0.849889 0.849889 0.665311 Tb\n0.677330 0.168413 0.834032 Tb\n0.677567 0.677567 0.854208 Tb\n0.162010 0.162010 0.826065 Tb\n0.014277 0.493858 0.003936 Ti\n0.493858 0.014277 0.003936 Ti\n0.497199 0.497199 0.001598 Ti\n0.169204 0.668780 0.332153 Ti\n0.998042 0.998042 0.502140 Ti\n0.335650 0.335650 0.169207 Ti\n0.167393 0.167393 0.333474 Ti\n0.668780 0.169204 0.332153 Ti\n0.822040 0.352933 0.669457 Ti\n0.352933 0.822040 0.669457 Ti\n0.792199 0.792199 0.010076 O\n0.602621 0.198822 0.222708 O\n0.793213 0.417873 0.014823 O\n0.000833 0.000833 0.126620 O\n0.198822 0.602621 0.222708 O\n0.469702 0.469702 0.351321 O\n0.474774 0.474774 0.112541 O\n0.222001 0.849795 0.568051 O\n0.269546 0.865011 0.303679 O\n0.199893 0.199893 0.224358 O\n0.417873 0.793213 0.014823 O\n0.478647 0.049224 0.113742 O\n0.467546 0.058614 0.357760 O\n0.665669 0.665669 0.207595 O\n0.865011 0.269546 0.303679 O\n0.661054 0.661054 0.456070 O\n0.849795 0.222001 0.568051 O\n0.128073 0.128073 0.694780 O\n0.130044 0.130044 0.442200 O\n0.948683 0.508465 0.629980 O\n0.032966 0.479227 0.884927 O\n0.848162 0.848162 0.536396 O\n0.863617 0.863617 0.304760 O\n0.049224 0.478647 0.113742 O\n0.058614 0.467546 0.357760 O\n0.154133 0.711815 0.439680 O\n0.195867 0.642054 0.707119 O\n0.329985 0.329985 0.537578 O\n0.508465 0.948683 0.629980 O\n0.479227 0.032966 0.884927 O\n0.829541 0.829541 0.790796 O\n0.623973 0.190509 0.989025 O\n0.711815 0.154133 0.439680 O\n0.554116 0.554116 0.628455 O\n0.499373 0.499373 0.887246 O\n0.642054 0.195867 0.707119 O\n0.817538 0.393249 0.775637 O\n0.008432 0.008432 0.876462 O\n0.190509 0.623973 0.989025 O\n0.393249 0.817538 0.775637 O\n0.190842 0.190842 0.996564 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Tb",
"Ti",
"O"
],
"chemical_system": "O-Tb-Ti",
"density": 6.827648893659312,
"density_atomic": 0.07955140009540565,
"volume": 817.0817851357208,
"volume_molar": 7.570125419260593,
"formula_full": "Tb14 Ti10 O41",
"formula_reduced": "Tb14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -589.9472219200001,
"energy_per_atom": -9.07611110646154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.78022192,
"band_gap": 2.3958000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.515000Z",
"spacegroup": 8
},
{
"id": "mp-1101724",
"created_at": "2022-09-04T14:42:42.974758Z",
"structure_string": "Nb10 Pb14 O39\n1.0\n3.811059 -16.502162 0.000000\n3.811059 16.502162 0.000000\n0.000000 0.000000 7.649247\nNb Pb O\n10 14 39\ndirect\n0.667747 0.833111 0.500000 Nb\n0.000451 0.999549 0.248934 Nb\n0.334913 0.665087 0.754429 Nb\n0.334913 0.665087 0.245571 Nb\n0.830668 0.664833 0.000000 Nb\n0.166889 0.332253 0.500000 Nb\n0.665277 0.334723 0.747149 Nb\n0.665277 0.334723 0.252851 Nb\n0.000451 0.999549 0.751066 Nb\n0.335167 0.169332 0.000000 Nb\n0.505280 0.995419 0.500000 Pb\n0.668613 0.836937 0.000000 Pb\n0.169669 0.830331 0.257652 Pb\n0.169669 0.830331 0.742348 Pb\n0.498103 0.501897 0.252902 Pb\n0.163063 0.331387 0.000000 Pb\n0.993622 0.504168 0.000000 Pb\n0.004581 0.494720 0.500000 Pb\n0.832437 0.666242 0.500000 Pb\n0.498103 0.501897 0.747098 Pb\n0.829607 0.170393 0.235907 Pb\n0.829607 0.170393 0.764093 Pb\n0.333758 0.167563 0.500000 Pb\n0.495832 0.006378 0.000000 Pb\n0.770963 0.852076 0.316432 O\n0.770963 0.852076 0.683568 O\n0.571179 0.811990 0.309840 O\n0.571179 0.811990 0.690160 O\n0.487732 0.892011 0.204290 O\n0.487732 0.892011 0.795710 O\n0.130702 0.869298 0.500000 O\n0.021068 0.978932 0.500000 O\n0.099264 0.900736 0.000000 O\n0.320131 0.679869 0.500000 O\n0.221612 0.778388 0.500000 O\n0.440655 0.559345 0.500000 O\n0.360555 0.639445 0.000000 O\n0.849579 0.770478 0.815128 O\n0.107989 0.512268 0.795710 O\n0.107989 0.512268 0.204290 O\n0.188010 0.428821 0.690160 O\n0.188010 0.428821 0.309840 O\n0.849579 0.770478 0.184872 O\n0.147924 0.229037 0.683568 O\n0.810355 0.569209 0.812814 O\n0.810355 0.569209 0.187186 O\n0.891837 0.486603 0.704575 O\n0.891837 0.486603 0.295425 O\n0.147924 0.229037 0.316432 O\n0.534262 0.465738 0.500000 O\n0.559246 0.440754 0.000000 O\n0.680821 0.319179 0.000000 O\n0.639660 0.360340 0.500000 O\n0.874352 0.125648 0.000000 O\n0.899404 0.100596 0.500000 O\n0.976965 0.023035 0.000000 O\n0.780091 0.219909 0.000000 O\n0.513397 0.108163 0.295425 O\n0.513397 0.108163 0.704575 O\n0.430791 0.189645 0.187186 O\n0.430791 0.189645 0.812814 O\n0.229522 0.150421 0.184872 O\n0.229522 0.150421 0.815128 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.686852521224837,
"density_atomic": 0.06547949939362378,
"volume": 962.133195632445,
"volume_molar": 9.1969865618527,
"formula_full": "Nb10 Pb14 O39",
"formula_reduced": "Nb10Pb14O39",
"formula_anonymous": "A10B14C39",
"energy": -497.91843574,
"energy_per_atom": -7.903467233968254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.12543574,
"band_gap": 1.7894999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.289000Z",
"spacegroup": 38
},
{
"id": "mp-707290",
"created_at": "2022-09-04T14:44:26.822579Z",
"structure_string": "Nb20 Pb28 O78\n1.0\n9.505797 0.000000 0.000000\n0.000000 12.929455 0.000000\n0.000000 2.912492 16.958893\nNb Pb O\n20 28 78\ndirect\n0.778714 0.229715 0.914798 Nb\n0.969595 0.525209 0.823037 Nb\n0.573257 0.496808 0.817065 Nb\n0.545726 0.984396 0.016277 Nb\n0.797965 0.499625 0.658063 Nb\n0.299837 0.994441 0.841309 Nb\n0.054877 0.496765 0.489805 Nb\n0.081088 0.006053 0.681808 Nb\n0.480533 0.985715 0.675249 Nb\n0.804814 0.717902 0.419528 Nb\n0.304814 0.282098 0.580472 Nb\n0.980533 0.014285 0.324751 Nb\n0.581088 0.993947 0.318192 Nb\n0.554877 0.503235 0.510195 Nb\n0.799837 0.005559 0.158691 Nb\n0.297965 0.500375 0.341937 Nb\n0.045726 0.015604 0.983723 Nb\n0.073257 0.503192 0.182935 Nb\n0.469595 0.474791 0.176963 Nb\n0.278714 0.770285 0.085202 Nb\n0.242345 0.283298 0.874440 Pb\n0.753064 0.488670 0.015410 Pb\n0.535983 0.270462 0.759050 Pb\n0.950439 0.744785 0.934203 Pb\n0.545241 0.734608 0.933658 Pb\n0.287552 0.518207 0.686723 Pb\n0.783198 0.759107 0.729923 Pb\n0.282701 0.740178 0.775460 Pb\n0.751507 0.979792 0.825071 Pb\n0.075392 0.770170 0.573583 Pb\n0.463944 0.755628 0.575767 Pb\n0.025915 0.237767 0.749885 Pb\n0.266667 0.780062 0.376872 Pb\n0.775234 0.991168 0.513032 Pb\n0.275234 0.008832 0.486968 Pb\n0.766667 0.219938 0.623128 Pb\n0.525915 0.762233 0.250115 Pb\n0.963944 0.244372 0.424233 Pb\n0.575392 0.229830 0.426417 Pb\n0.251507 0.020208 0.174929 Pb\n0.782701 0.259822 0.224540 Pb\n0.283198 0.240893 0.270077 Pb\n0.787552 0.481793 0.313277 Pb\n0.045241 0.265392 0.066342 Pb\n0.450439 0.255215 0.065797 Pb\n0.035983 0.729538 0.240950 Pb\n0.253064 0.511330 0.984590 Pb\n0.742345 0.716702 0.125560 Pb\n0.647566 0.131418 0.964144 O\n0.978698 0.156923 0.942268 O\n0.409265 0.399915 0.814426 O\n0.856995 0.328582 0.974063 O\n0.421188 0.445133 0.076071 O\n0.076133 0.458608 0.083413 O\n0.658956 0.343605 0.863179 O\n0.124443 0.436497 0.851407 O\n0.763557 0.559903 0.782668 O\n0.752204 0.684049 0.006989 O\n0.768953 0.794024 0.853598 O\n0.265175 0.856335 0.875279 O\n0.005550 0.510905 0.592147 O\n0.421144 0.560498 0.569742 O\n0.729979 0.948960 0.066069 O\n0.043918 0.654442 0.776386 O\n0.465226 0.605362 0.757345 O\n0.932210 0.430278 0.738009 O\n0.620650 0.438148 0.704094 O\n0.128964 0.064349 0.784321 O\n0.440155 0.066492 0.765879 O\n0.932115 0.924623 0.722357 O\n0.556288 0.860379 0.726466 O\n0.231119 0.550208 0.440587 O\n0.920032 0.942343 0.929832 O\n0.501697 0.969723 0.910375 O\n0.782617 0.639223 0.625228 O\n0.260115 0.709078 0.648152 O\n0.269866 0.815903 0.494878 O\n0.271457 0.935126 0.718513 O\n0.643899 0.069443 0.650836 O\n0.643570 0.648122 0.472578 O\n0.979150 0.652549 0.452468 O\n0.290045 0.298838 0.684080 O\n0.811264 0.187831 0.811230 O\n0.608598 0.047093 0.416192 O\n0.947172 0.056204 0.425606 O\n0.498415 0.857354 0.358050 O\n0.824066 0.861964 0.418966 O\n0.324066 0.138036 0.581034 O\n0.998415 0.142646 0.641950 O\n0.447172 0.943796 0.574394 O\n0.108598 0.952907 0.583808 O\n0.311264 0.812169 0.188770 O\n0.790045 0.701162 0.315920 O\n0.479150 0.347451 0.547532 O\n0.143570 0.351878 0.527422 O\n0.143899 0.930557 0.349164 O\n0.771457 0.064874 0.281487 O\n0.769866 0.184097 0.505122 O\n0.760115 0.290922 0.351848 O\n0.282617 0.360777 0.374772 O\n0.001697 0.030277 0.089625 O\n0.420032 0.057657 0.070168 O\n0.731119 0.449792 0.559413 O\n0.056288 0.139621 0.273534 O\n0.432115 0.075377 0.277643 O\n0.940155 0.933508 0.234121 O\n0.628964 0.935651 0.215679 O\n0.120650 0.561852 0.295906 O\n0.432210 0.569722 0.261991 O\n0.965226 0.394638 0.242655 O\n0.543918 0.345558 0.223614 O\n0.229979 0.051040 0.933931 O\n0.921144 0.439502 0.430258 O\n0.505550 0.489095 0.407853 O\n0.765175 0.143665 0.124721 O\n0.268953 0.205976 0.146402 O\n0.252204 0.315951 0.993011 O\n0.263557 0.440097 0.217332 O\n0.624443 0.563503 0.148593 O\n0.158956 0.656395 0.136821 O\n0.576133 0.541392 0.916587 O\n0.921188 0.554867 0.923929 O\n0.356995 0.671418 0.025937 O\n0.909265 0.600085 0.185574 O\n0.478698 0.843077 0.057732 O\n0.147566 0.868582 0.035856 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.096553626273506,
"density_atomic": 0.06045111150309308,
"volume": 2084.328920793342,
"volume_molar": 9.962001707266984,
"formula_full": "Nb20 Pb28 O78",
"formula_reduced": "Nb10Pb14O39",
"formula_anonymous": "A10B14C39",
"energy": -983.72723354,
"energy_per_atom": -7.8073589963492065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.14123354,
"band_gap": 2.1847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.425000Z",
"spacegroup": 4
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 O\n0.979261 0.004247 0.698936 O\n0.209174 0.382827 0.817264 O\n0.262228 0.252730 0.684769 O\n0.971969 0.864139 0.657716 O\n0.814393 0.434520 0.179805 O\n0.747298 0.877979 0.828627 O\n0.297016 0.247305 0.322161 O\n0.235687 0.114444 0.790491 O\n0.252702 0.122021 0.171373 O\n0.273481 0.000182 0.867914 O\n0.290826 0.882827 0.317264 O\n0.772974 0.119553 0.888034 O\n0.276470 0.434668 0.685831 O\n0.206594 0.614251 0.894250 O\n0.272974 0.380447 0.611966 O\n0.223530 0.934668 0.185831 O\n0.303393 0.502398 0.137013 O\n0.727026 0.619553 0.388034 O\n0.471969 0.635861 0.842284 O\n0.709174 0.117173 0.682736 O\n0.479261 0.495753 0.801064 O\n0.777029 0.125031 0.288976 O\n0.995889 0.363195 0.660188 O\n0.702984 0.752695 0.677839 O\n0.196607 0.002398 0.637013 O\n0.776470 0.065332 0.814169 O\n0.276752 0.019066 0.248513 O\n0.776752 0.480934 0.251487 O\n0.314393 0.065480 0.320195 O\n0.226519 0.500182 0.367914 O\n0.528031 0.364139 0.157716 O\n0.723530 0.565332 0.314169 O\n0.293406 0.114251 0.394250 O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
"energy_per_atom": -5.897217369207317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-766145",
"created_at": "2022-09-04T14:40:07.187356Z",
"structure_string": "Na10 W13 O39\n1.0\n6.858104 0.000000 0.000000\n2.285174 8.534176 0.000000\n2.281081 3.001310 13.732364\nNa W O\n10 13 39\ndirect\n0.693483 0.153959 0.769664 Na\n0.846505 0.077372 0.384936 Na\n0.229885 0.382998 0.922723 Na\n0.538770 0.229828 0.153401 Na\n0.383583 0.307503 0.538581 Na\n0.306517 0.846041 0.230336 Na\n0.461230 0.770172 0.846599 Na\n0.770115 0.617002 0.077277 Na\n0.616417 0.692497 0.461419 Na\n0.153495 0.922628 0.615064 Na\n0.887690 0.311529 0.538928 W\n0.577573 0.459809 0.308069 W\n0.730317 0.384111 0.922290 W\n0.656054 0.922843 0.615496 W\n0.500000 0.000000 0.000000 W\n0.809950 0.845720 0.229138 W\n0.343946 0.077157 0.384504 W\n0.190050 0.154280 0.770862 W\n0.038766 0.230494 0.153386 W\n0.269683 0.615889 0.077710 W\n0.961234 0.769506 0.846614 W\n0.422427 0.540191 0.691931 W\n0.112310 0.688471 0.461072 W\n0.725243 0.386539 0.423142 O\n0.646346 0.423592 0.614814 O\n0.886088 0.311052 0.040975 O\n0.799575 0.348162 0.231885 O\n0.500000 0.500000 0.000000 O\n0.570703 0.461638 0.807211 O\n0.000000 0.500000 0.500000 O\n0.467498 0.272130 0.345271 O\n0.311475 0.343782 0.731033 O\n0.158519 0.427254 0.111022 O\n0.613509 0.200975 0.960041 O\n0.770546 0.117630 0.576451 O\n0.919009 0.034881 0.195561 O\n0.814135 0.845739 0.734468 O\n0.649122 0.920472 0.117291 O\n0.500000 0.000000 0.500000 O\n0.883425 0.810126 0.539020 O\n0.276163 0.115364 0.075679 O\n0.957791 0.271952 0.847091 O\n0.428414 0.035278 0.690349 O\n0.116575 0.189874 0.460980 O\n0.571586 0.964722 0.309651 O\n0.723837 0.884636 0.924321 O\n0.185865 0.154261 0.265532 O\n0.350878 0.079528 0.882709 O\n0.038195 0.229381 0.651440 O\n0.229454 0.882370 0.423549 O\n0.386491 0.799025 0.039959 O\n0.841481 0.572746 0.888978 O\n0.080991 0.965119 0.804439 O\n0.532502 0.727870 0.654729 O\n0.688525 0.656218 0.268967 O\n0.353654 0.576408 0.385186 O\n0.200425 0.651838 0.768115 O\n0.042209 0.728048 0.152909 O\n0.961805 0.770619 0.348560 O\n0.274757 0.613461 0.576858 O\n0.113912 0.688948 0.959025 O\n0.429297 0.538362 0.192789 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.701799556739864,
"density_atomic": 0.07714019299961143,
"volume": 803.7314607225873,
"volume_molar": 7.806748370502954,
"formula_full": "Na10 W13 O39",
"formula_reduced": "Na10(WO3)13",
"formula_anonymous": "A10B13C39",
"energy": -509.27912907,
"energy_per_atom": -8.214179501129033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.79212907,
"band_gap": 0.3234999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.316000Z",
"spacegroup": 2
},
{
"id": "mp-1198824",
"created_at": "2022-09-04T14:46:11.415850Z",
"structure_string": "Er10 Mn13 C18\n1.0\n-5.008303 5.008303 5.008303\n5.008303 -5.008303 5.008303\n5.008303 5.008303 -5.008303\nEr Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Er\n0.750000 0.500000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.500000 0.250000 0.750000 Er\n0.750000 0.250000 0.500000 Er\n0.409697 0.000000 0.000000 Er\n0.000000 0.409697 0.000000 Er\n0.000000 0.000000 0.409697 Er\n0.590303 0.590303 0.590303 Er\n0.000000 0.000000 0.000000 Mn\n0.665906 0.819091 0.000000 Mn\n0.846815 0.180909 0.180909 Mn\n0.665906 0.000000 0.819091 Mn\n0.819091 0.665906 0.000000 Mn\n0.000000 0.665906 0.819091 Mn\n0.180909 0.846815 0.180909 Mn\n0.180909 0.180909 0.846815 Mn\n0.000000 0.819091 0.665906 Mn\n0.819091 0.000000 0.665906 Mn\n0.334094 0.334094 0.153185 Mn\n0.153185 0.334094 0.334094 Mn\n0.334094 0.153185 0.334094 Mn\n0.703194 0.220277 0.000000 C\n0.482917 0.779723 0.779723 C\n0.703194 0.000000 0.220277 C\n0.220277 0.703194 0.000000 C\n0.000000 0.703194 0.220277 C\n0.779723 0.482917 0.779723 C\n0.779723 0.779723 0.482917 C\n0.000000 0.220277 0.703194 C\n0.220277 0.000000 0.703194 C\n0.296806 0.296806 0.517083 C\n0.517083 0.296806 0.296806 C\n0.296806 0.517083 0.296806 C\n0.569124 0.569124 0.000000 C\n0.000000 0.430876 0.430876 C\n0.569124 0.000000 0.569124 C\n0.000000 0.569124 0.569124 C\n0.430876 0.000000 0.430876 C\n0.430876 0.430876 0.000000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Er",
"Mn",
"C"
],
"chemical_system": "C-Er-Mn",
"density": 8.60176712695727,
"density_atomic": 0.08159284538978129,
"volume": 502.4950386781689,
"volume_molar": 7.380721595418482,
"formula_full": "Er10 Mn13 C18",
"formula_reduced": "Er10Mn13C18",
"formula_anonymous": "A10B13C18",
"energy": -344.59219973,
"energy_per_atom": -8.404687798292683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.59219973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0987206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.596000Z",
"spacegroup": 217
}
]
}