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=energy_above_hull&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=63",
"results": [
{
"id": "mp-628784",
"created_at": "2022-09-04T14:43:02.065498Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n7.267556 0.000000 0.000000\n0.000000 13.183046 0.000000\n0.000000 4.944199 14.953224\nK Ti Cl\n12 4 24\ndirect\n0.998013 0.172403 0.897357 K\n0.515205 0.544299 0.158473 K\n0.890301 0.145466 0.198943 K\n0.015205 0.455701 0.341527 K\n0.498013 0.827597 0.602643 K\n0.390301 0.854534 0.301057 K\n0.609699 0.145466 0.698943 K\n0.001987 0.827597 0.102643 K\n0.109699 0.854534 0.801057 K\n0.484795 0.455701 0.841527 K\n0.501987 0.172403 0.397357 K\n0.984795 0.544299 0.658473 K\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.565732 0.180297 0.964555 Cl\n0.720212 0.969442 0.420804 Cl\n0.401115 0.384778 0.422225 Cl\n0.742846 0.335502 0.251402 Cl\n0.901115 0.615222 0.077775 Cl\n0.757154 0.335502 0.751402 Cl\n0.711142 0.425171 0.013342 Cl\n0.934268 0.180297 0.464555 Cl\n0.173232 0.034520 0.356391 Cl\n0.434268 0.819703 0.035445 Cl\n0.242846 0.664498 0.248598 Cl\n0.598885 0.615222 0.577775 Cl\n0.288858 0.574829 0.986658 Cl\n0.211142 0.574829 0.486658 Cl\n0.326768 0.034520 0.856391 Cl\n0.098885 0.384778 0.922225 Cl\n0.065732 0.819703 0.535445 Cl\n0.826768 0.965480 0.643609 Cl\n0.779788 0.969442 0.920804 Cl\n0.220212 0.030558 0.079196 Cl\n0.257154 0.664498 0.748598 Cl\n0.788858 0.425171 0.513342 Cl\n0.279788 0.030558 0.579196 Cl\n0.673232 0.965480 0.143609 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 1.7519587927569407,
"density_atomic": 0.027920358980056906,
"volume": 1432.6463362656405,
"volume_molar": 21.568994740724946,
"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
"formula_anonymous": "AB3C6",
"energy": -171.98660636,
"energy_per_atom": -4.299665159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.25060636,
"band_gap": 0.3354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.251000Z",
"spacegroup": 14
},
{
"id": "mp-1233315",
"created_at": "2022-09-04T14:43:02.070013Z",
"structure_string": "La2 Mg1 Mo1 O6\n1.0\n5.212005 0.109488 3.056813\n1.817672 4.923076 3.063262\n0.135545 0.099655 6.005355\nLa Mg Mo O\n2 1 1 6\ndirect\n0.619045 0.612001 0.620148 La\n0.349841 0.351329 0.360504 La\n0.835793 0.827855 0.833550 Mg\n0.027908 0.019390 0.030539 Mo\n0.431613 0.789543 0.020213 O\n0.788943 0.038581 0.423202 O\n0.018072 0.448313 0.773627 O\n0.654576 0.177509 0.968963 O\n0.970410 0.636872 0.191041 O\n0.184751 0.967654 0.647262 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Mg",
"Mo",
"O"
],
"chemical_system": "La-Mg-Mo-O",
"density": 5.474209768665695,
"density_atomic": 0.06672665853189635,
"volume": 149.86513966108237,
"volume_molar": 9.025089660560967,
"formula_full": "La2 Mg1 Mo1 O6",
"formula_reduced": "La2MgMoO6",
"formula_anonymous": "ABC2D6",
"energy": -81.98334334,
"energy_per_atom": -8.198334334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.65934334,
"band_gap": 1.9001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.187000Z",
"spacegroup": 1
},
{
"id": "mp-1198327",
"created_at": "2022-09-04T14:43:02.075988Z",
"structure_string": "Gd8 Fe56 B4\n1.0\n8.733682 0.000000 0.000000\n0.000000 8.733682 0.000000\n0.000000 0.000000 11.956676\nGd Fe B\n8 56 4\ndirect\n0.235483 0.764517 0.500000 Gd\n0.764517 0.235483 0.500000 Gd\n0.264517 0.264517 0.000000 Gd\n0.735483 0.735483 0.000000 Gd\n0.643167 0.643167 0.500000 Gd\n0.356833 0.356833 0.500000 Gd\n0.856833 0.143167 0.000000 Gd\n0.143167 0.856833 0.000000 Gd\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.114836 Fe\n0.000000 0.000000 0.614836 Fe\n0.500000 0.500000 0.885164 Fe\n0.000000 0.000000 0.385164 Fe\n0.183598 0.816402 0.253901 Fe\n0.816402 0.183598 0.253901 Fe\n0.316402 0.316402 0.753901 Fe\n0.683598 0.683598 0.753901 Fe\n0.816402 0.183598 0.746099 Fe\n0.183598 0.816402 0.746099 Fe\n0.683598 0.683598 0.246099 Fe\n0.316402 0.316402 0.246099 Fe\n0.402689 0.597311 0.298235 Fe\n0.597311 0.402689 0.298235 Fe\n0.097311 0.097311 0.798235 Fe\n0.902689 0.902689 0.798235 Fe\n0.597311 0.402689 0.701765 Fe\n0.402689 0.597311 0.701765 Fe\n0.902689 0.902689 0.201765 Fe\n0.097311 0.097311 0.201765 Fe\n0.141294 0.536188 0.324753 Fe\n0.858706 0.463812 0.324753 Fe\n0.358706 0.036188 0.824753 Fe\n0.641294 0.963812 0.824753 Fe\n0.858706 0.463812 0.675247 Fe\n0.141294 0.536188 0.675247 Fe\n0.641294 0.963812 0.175247 Fe\n0.358706 0.036188 0.175247 Fe\n0.536188 0.141294 0.324753 Fe\n0.463812 0.858706 0.324753 Fe\n0.036188 0.358706 0.824753 Fe\n0.963812 0.641294 0.824753 Fe\n0.463812 0.858706 0.675247 Fe\n0.536188 0.141294 0.675247 Fe\n0.963812 0.641294 0.175247 Fe\n0.036188 0.358706 0.175247 Fe\n0.934499 0.725317 0.373617 Fe\n0.065501 0.274683 0.373617 Fe\n0.565501 0.225317 0.873617 Fe\n0.434499 0.774683 0.873617 Fe\n0.065501 0.274683 0.626383 Fe\n0.934499 0.725317 0.626383 Fe\n0.434499 0.774683 0.126383 Fe\n0.565501 0.225317 0.126383 Fe\n0.725317 0.934499 0.373617 Fe\n0.274683 0.065501 0.373617 Fe\n0.225317 0.565501 0.873617 Fe\n0.774683 0.434499 0.873617 Fe\n0.274683 0.065501 0.626383 Fe\n0.725317 0.934499 0.626383 Fe\n0.774683 0.434499 0.126383 Fe\n0.225317 0.565501 0.126383 Fe\n0.874583 0.874583 0.500000 B\n0.125417 0.125417 0.500000 B\n0.625417 0.374583 0.000000 B\n0.374583 0.625417 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Gd",
"density": 8.063188486531686,
"density_atomic": 0.07455962275540844,
"volume": 912.0217818573578,
"volume_molar": 8.076946391957389,
"formula_full": "Gd8 Fe56 B4",
"formula_reduced": "Gd2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -564.226167,
"energy_per_atom": -8.297443632352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.226167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1861057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.495000Z",
"spacegroup": 136
},
{
"id": "mp-22085",
"created_at": "2022-09-04T14:43:02.077907Z",
"structure_string": "Dy2 Cu2 Pb2\n1.0\n2.313011 -4.006252 0.000000\n2.313011 4.006252 0.000000\n0.000000 0.000000 7.392335\nDy Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.995054 Dy\n0.000000 0.000000 0.495054 Dy\n0.333333 0.666667 0.821483 Cu\n0.666667 0.333333 0.321483 Cu\n0.666667 0.333333 0.726563 Pb\n0.333333 0.666667 0.226563 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Pb"
],
"chemical_system": "Cu-Dy-Pb",
"density": 10.502339607728285,
"density_atomic": 0.04379491151603448,
"volume": 137.00221766182221,
"volume_molar": 13.750777319860857,
"formula_full": "Dy2 Cu2 Pb2",
"formula_reduced": "DyCuPb",
"formula_anonymous": "ABC",
"energy": -27.17543597,
"energy_per_atom": -4.529239328333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.17543597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.762000Z",
"spacegroup": 186
},
{
"id": "mp-1025491",
"created_at": "2022-09-04T14:43:02.335534Z",
"structure_string": "Tb2 Ge6\n1.0\n2.021053 -10.542255 0.000000\n2.021053 10.542255 0.000000\n0.000000 0.000000 3.939013\nTb Ge\n2 6\ndirect\n0.083048 0.916952 0.250000 Tb\n0.916952 0.083048 0.750000 Tb\n0.808653 0.191347 0.250000 Ge\n0.191347 0.808653 0.750000 Ge\n0.690018 0.309982 0.250000 Ge\n0.309982 0.690018 0.750000 Ge\n0.461239 0.538761 0.250000 Ge\n0.538761 0.461239 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Ge"
],
"chemical_system": "Ge-Tb",
"density": 7.456132629549718,
"density_atomic": 0.04766080328272005,
"volume": 167.85281508044764,
"volume_molar": 12.635415992208829,
"formula_full": "Tb2 Ge6",
"formula_reduced": "TbGe3",
"formula_anonymous": "AB3",
"energy": -40.70061084,
"energy_per_atom": -5.087576355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.70061084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.663000Z",
"spacegroup": 63
},
{
"id": "mp-565227",
"created_at": "2022-09-04T14:43:02.067554Z",
"structure_string": "Na8 V16 O40\n1.0\n0.000000 10.094744 11.506819\n3.641733 0.000000 11.506819\n3.641733 10.094744 0.000000\nNa V O\n8 16 40\ndirect\n0.061293 0.438707 0.061293 Na\n0.127100 0.872900 0.127100 Na\n0.876732 0.123268 0.876732 Na\n0.561293 0.938707 0.561293 Na\n0.377145 0.622855 0.377145 Na\n0.811252 0.688748 0.811252 Na\n0.311252 0.188748 0.311252 Na\n0.626659 0.373341 0.626659 Na\n0.670141 0.179869 0.319401 V\n0.069391 0.080559 0.420248 V\n0.570198 0.579752 0.919441 V\n0.319401 0.830589 0.670141 V\n0.420248 0.429802 0.069391 V\n0.169411 0.680599 0.820131 V\n0.017970 0.635639 0.364361 V\n0.267270 0.386612 0.613388 V\n0.613388 0.732730 0.267270 V\n0.520248 0.127974 0.872026 V\n0.770690 0.877064 0.122936 V\n0.820131 0.329859 0.169411 V\n0.919441 0.930609 0.570198 V\n0.122936 0.229310 0.770690 V\n0.872026 0.479752 0.520248 V\n0.364361 0.982030 0.017970 V\n0.141486 0.989548 0.510105 O\n0.799345 0.568842 0.431158 O\n0.431158 0.200655 0.799345 O\n0.010452 0.858514 0.641139 O\n0.975740 0.520114 0.479886 O\n0.759364 0.109645 0.392109 O\n0.626320 0.194893 0.805107 O\n0.174353 0.455404 0.544596 O\n0.125910 0.696396 0.303604 O\n0.049879 0.318061 0.681939 O\n0.876399 0.944549 0.055451 O\n0.808728 0.870648 0.637607 O\n0.805107 0.373680 0.626320 O\n0.226250 0.270771 0.729229 O\n0.553312 0.624293 0.375707 O\n0.714275 0.285725 0.210947 O\n0.303604 0.874090 0.125910 O\n0.392109 0.738881 0.759364 O\n0.463986 0.536014 0.961302 O\n0.129352 0.191272 0.316984 O\n0.059281 0.619948 0.887019 O\n0.055451 0.123601 0.876399 O\n0.544596 0.825647 0.174353 O\n0.681939 0.950121 0.049879 O\n0.566249 0.112981 0.380052 O\n0.316984 0.362393 0.129352 O\n0.210947 0.789053 0.714275 O\n0.890355 0.240636 0.261119 O\n0.637607 0.683016 0.808728 O\n0.479886 0.024260 0.975740 O\n0.261119 0.607891 0.890355 O\n0.641139 0.489895 0.010452 O\n0.925291 0.704707 0.295293 O\n0.380052 0.940719 0.566249 O\n0.961302 0.038698 0.463986 O\n0.887019 0.433751 0.059281 O\n0.295293 0.074709 0.925291 O\n0.729229 0.773750 0.226250 O\n0.510105 0.358861 0.141486 O\n0.375707 0.446688 0.553312 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.216831212063119,
"density_atomic": 0.07564692608375503,
"volume": 846.0356991788437,
"volume_molar": 7.960853231937522,
"formula_full": "Na8 V16 O40",
"formula_reduced": "NaV2O5",
"formula_anonymous": "AB2C5",
"energy": -507.46810719,
"energy_per_atom": -7.92918917484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.78810719,
"band_gap": 0.4147,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9108644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.085000Z",
"spacegroup": 42
},
{
"id": "mp-1029860",
"created_at": "2022-09-04T14:43:02.085572Z",
"structure_string": "Ca10 Ru4 N12\n1.0\n3.236344 5.043517 0.000000\n-3.236344 5.043517 0.000000\n0.000000 2.774290 12.310630\nCa Ru N\n10 4 12\ndirect\n0.373983 0.626017 0.750000 Ca\n0.626017 0.373983 0.250000 Ca\n0.803103 0.322082 0.499639 Ca\n0.677918 0.196897 0.000361 Ca\n0.196897 0.677918 0.500361 Ca\n0.322082 0.803103 0.999639 Ca\n0.048682 0.270115 0.780909 Ca\n0.729885 0.951318 0.719091 Ca\n0.951318 0.729885 0.219091 Ca\n0.270115 0.048682 0.280909 Ca\n0.862055 0.678123 0.941361 Ru\n0.321877 0.137945 0.558639 Ru\n0.137945 0.321877 0.058639 Ru\n0.678123 0.862055 0.441361 Ru\n0.676430 0.608161 0.854040 N\n0.391839 0.323570 0.645960 N\n0.323570 0.391839 0.145960 N\n0.608161 0.676430 0.354040 N\n0.263144 0.326284 0.913136 N\n0.673716 0.736856 0.586864 N\n0.736856 0.673716 0.086864 N\n0.326284 0.263144 0.413136 N\n0.991335 0.916338 0.873832 N\n0.083662 0.008665 0.626168 N\n0.008665 0.083662 0.126168 N\n0.916338 0.991335 0.373832 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"N"
],
"chemical_system": "Ca-N-Ru",
"density": 4.020926727039103,
"density_atomic": 0.06469562412066482,
"volume": 401.8818946936348,
"volume_molar": 9.308420533617562,
"formula_full": "Ca10 Ru4 N12",
"formula_reduced": "Ca5(RuN3)2",
"formula_anonymous": "A2B5C6",
"energy": -176.05113251,
"energy_per_atom": -6.77119740423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.71913251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0475549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.596000Z",
"spacegroup": 15
},
{
"id": "mp-1079198",
"created_at": "2022-09-04T14:43:02.089937Z",
"structure_string": "Sm1 Cr2 B6\n1.0\n-1.549091 3.264527 4.170301\n1.549091 -3.264527 4.170301\n1.549091 3.264527 -4.170301\nSm Cr B\n1 2 6\ndirect\n0.500000 0.000000 0.500000 Sm\n0.846482 0.846482 0.000000 Cr\n0.153518 0.153518 0.000000 Cr\n0.859144 0.500000 0.359144 B\n0.140856 0.500000 0.640856 B\n0.960265 0.697006 0.263259 B\n0.566252 0.302993 0.263259 B\n0.433748 0.697006 0.736741 B\n0.039735 0.302993 0.736741 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"B"
],
"chemical_system": "B-Cr-Sm",
"density": 6.283652400089143,
"density_atomic": 0.10668857642826486,
"volume": 84.35767259535429,
"volume_molar": 5.644597539502422,
"formula_full": "Sm1 Cr2 B6",
"formula_reduced": "Sm(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -69.07828218,
"energy_per_atom": -7.675364686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.07828218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0223926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.092000Z",
"spacegroup": 71
},
{
"id": "mp-1193698",
"created_at": "2022-09-04T14:43:02.091316Z",
"structure_string": "Zr12 Fe12 C4\n1.0\n0.000000 5.918620 5.918620\n5.918620 0.000000 5.918620\n5.918620 5.918620 0.000000\nZr Fe C\n12 12 4\ndirect\n0.798843 0.798843 0.201157 Zr\n0.201157 0.201157 0.798843 Zr\n0.798843 0.201157 0.798843 Zr\n0.201157 0.798843 0.201157 Zr\n0.201157 0.798843 0.798843 Zr\n0.798843 0.201157 0.201157 Zr\n0.451157 0.451157 0.048843 Zr\n0.048843 0.048843 0.451157 Zr\n0.451157 0.048843 0.451157 Zr\n0.048843 0.451157 0.048843 Zr\n0.048843 0.451157 0.451157 Zr\n0.451157 0.048843 0.048843 Zr\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.713576 0.428808 0.428808 Fe\n0.428808 0.713576 0.428808 Fe\n0.428808 0.428808 0.713576 Fe\n0.428808 0.428808 0.428808 Fe\n0.536424 0.821192 0.821192 Fe\n0.821192 0.536424 0.821192 Fe\n0.821192 0.821192 0.536424 Fe\n0.821192 0.821192 0.821192 Fe\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"C"
],
"chemical_system": "C-Fe-Zr",
"density": 7.259798780600806,
"density_atomic": 0.06752532196517053,
"volume": 414.6592594470318,
"volume_molar": 8.918344385097804,
"formula_full": "Zr12 Fe12 C4",
"formula_reduced": "Zr3Fe3C",
"formula_anonymous": "AB3C3",
"energy": -249.91738926,
"energy_per_atom": -8.925621045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.91738926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5673292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.890000Z",
"spacegroup": 227
},
{
"id": "mp-1224869",
"created_at": "2022-09-04T14:43:02.092573Z",
"structure_string": "Gd2 C1\n1.0\n6.223297 -1.823155 0.000000\n6.223297 1.823155 0.000000\n5.689192 0.000000 3.112300\nGd C\n2 1\ndirect\n0.240055 0.240055 0.240055 Gd\n0.759945 0.759945 0.759945 Gd\n0.500000 0.500000 0.500000 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Gd",
"C"
],
"chemical_system": "C-Gd",
"density": 7.676989498437972,
"density_atomic": 0.04247815895951835,
"volume": 70.62452972265106,
"volume_molar": 14.177028636620282,
"formula_full": "Gd2 C1",
"formula_reduced": "Gd2C",
"formula_anonymous": "AB2",
"energy": -38.14784353,
"energy_per_atom": -12.715947843333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.14784353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3774257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.006000Z",
"spacegroup": 166
},
{
"id": "mp-13688",
"created_at": "2022-09-04T14:43:02.120746Z",
"structure_string": "Ge8 Mo4\n1.0\n3.485781 0.000000 0.000000\n0.000000 6.404467 0.000000\n0.000000 0.000000 8.646680\nGe Mo\n8 4\ndirect\n0.250000 0.939082 0.367194 Ge\n0.750000 0.060918 0.632806 Ge\n0.250000 0.439082 0.132806 Ge\n0.750000 0.560918 0.867194 Ge\n0.750000 0.636000 0.459148 Ge\n0.250000 0.364000 0.540852 Ge\n0.750000 0.136000 0.040852 Ge\n0.250000 0.864000 0.959148 Ge\n0.250000 0.249477 0.828833 Mo\n0.750000 0.750523 0.171167 Mo\n0.250000 0.749477 0.671167 Mo\n0.750000 0.250523 0.328833 Mo\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ge",
"Mo"
],
"chemical_system": "Ge-Mo",
"density": 8.300226134485262,
"density_atomic": 0.062165405197298816,
"volume": 193.03340759888457,
"volume_molar": 9.687286266191139,
"formula_full": "Ge8 Mo4",
"formula_reduced": "Ge2Mo",
"formula_anonymous": "AB2",
"energy": -82.36128573,
"energy_per_atom": -6.8634404775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.36128573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.911000Z",
"spacegroup": 62
},
{
"id": "mp-1193281",
"created_at": "2022-09-04T14:43:02.127420Z",
"structure_string": "Sc6 Ga16 Ir7\n1.0\n0.000000 6.250207 6.250207\n6.250207 0.000000 6.250207\n6.250207 6.250207 0.000000\nSc Ga Ir\n6 16 7\ndirect\n0.712306 0.712306 0.287694 Sc\n0.287694 0.712306 0.287694 Sc\n0.712306 0.287694 0.287694 Sc\n0.287694 0.287694 0.712306 Sc\n0.712306 0.287694 0.712306 Sc\n0.287694 0.712306 0.712306 Sc\n0.877884 0.877884 0.366348 Ga\n0.877884 0.366348 0.877884 Ga\n0.366348 0.877884 0.877884 Ga\n0.877884 0.877884 0.877884 Ga\n0.122116 0.122116 0.633652 Ga\n0.122116 0.633652 0.122116 Ga\n0.633652 0.122116 0.122116 Ga\n0.122116 0.122116 0.122116 Ga\n0.657781 0.657781 0.026657 Ga\n0.657781 0.026657 0.657781 Ga\n0.026657 0.657781 0.657781 Ga\n0.657781 0.657781 0.657781 Ga\n0.342219 0.342219 0.973343 Ga\n0.342219 0.973343 0.342219 Ga\n0.973343 0.342219 0.342219 Ga\n0.342219 0.342219 0.342219 Ga\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Sc",
"density": 9.28601470356849,
"density_atomic": 0.05938609920175321,
"volume": 488.3297672318551,
"volume_molar": 10.14065722609747,
"formula_full": "Sc6 Ga16 Ir7",
"formula_reduced": "Sc6Ga16Ir7",
"formula_anonymous": "A6B7C16",
"energy": -166.94403775,
"energy_per_atom": -5.756690956896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.94403775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.930000Z",
"spacegroup": 225
}
]
}