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_theoretical&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=49",
"results": [
{
"id": "mp-1178393",
"created_at": "2022-09-04T14:47:08.373396Z",
"structure_string": "Cs4 Li4 O4\n1.0\n3.650063 0.000000 0.000000\n0.000000 6.861651 0.000000\n0.000000 0.000000 9.791470\nCs Li O\n4 4 4\ndirect\n0.750000 0.005073 0.826328 Cs\n0.250000 0.494927 0.326328 Cs\n0.750000 0.505073 0.673672 Cs\n0.250000 0.994927 0.173672 Cs\n0.250000 0.096735 0.493449 Li\n0.750000 0.403265 0.993449 Li\n0.250000 0.596735 0.006551 Li\n0.750000 0.903265 0.506551 Li\n0.750000 0.183885 0.459755 O\n0.250000 0.316115 0.959755 O\n0.750000 0.683885 0.040245 O\n0.250000 0.816115 0.540245 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Li",
"O"
],
"chemical_system": "Cs-Li-O",
"density": 4.221117612319065,
"density_atomic": 0.04893328399461593,
"volume": 245.23185489288528,
"volume_molar": 12.306839575007084,
"formula_full": "Cs4 Li4 O4",
"formula_reduced": "CsLiO",
"formula_anonymous": "ABC",
"energy": -49.80833278,
"energy_per_atom": -4.150694398333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.06033278,
"band_gap": 2.3972,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.592000Z",
"spacegroup": 62
},
{
"id": "mp-1211468",
"created_at": "2022-09-04T14:47:08.384287Z",
"structure_string": "Li24 Er4 B12 O36\n1.0\n16.518799 0.000000 0.000000\n0.000000 6.680868 0.000000\n0.000000 1.947168 6.981840\nLi Er B O\n24 4 12 36\ndirect\n0.967050 0.945893 0.193156 Li\n0.032950 0.054107 0.806844 Li\n0.467050 0.554107 0.806844 Li\n0.532950 0.445893 0.193156 Li\n0.555527 0.902153 0.634922 Li\n0.444473 0.097847 0.365078 Li\n0.055527 0.597847 0.365078 Li\n0.944473 0.402153 0.634922 Li\n0.473479 0.826921 0.043707 Li\n0.526521 0.173079 0.956293 Li\n0.973479 0.673079 0.956293 Li\n0.026521 0.326921 0.043707 Li\n0.707501 0.864209 0.787779 Li\n0.292499 0.135791 0.212221 Li\n0.207501 0.635791 0.212221 Li\n0.792499 0.364209 0.787779 Li\n0.796343 0.958979 0.071407 Li\n0.203657 0.041021 0.928593 Li\n0.296343 0.541021 0.928593 Li\n0.703657 0.458979 0.071407 Li\n0.994274 0.821496 0.574238 Li\n0.005726 0.178504 0.425762 Li\n0.494274 0.678504 0.425762 Li\n0.505726 0.321496 0.574238 Li\n0.690461 0.653600 0.422987 Er\n0.309539 0.346400 0.577013 Er\n0.190461 0.846400 0.577013 Er\n0.809539 0.153600 0.422987 Er\n0.879336 0.001381 0.787144 B\n0.120664 0.998619 0.212856 B\n0.379336 0.498619 0.212856 B\n0.620664 0.501381 0.787144 B\n0.617811 0.812363 0.062271 B\n0.382189 0.187637 0.937729 B\n0.117811 0.687637 0.937729 B\n0.882189 0.312363 0.062271 B\n0.864310 0.661974 0.416934 B\n0.135690 0.338026 0.583066 B\n0.364310 0.838026 0.583066 B\n0.635690 0.161974 0.416934 B\n0.946638 0.676117 0.409993 O\n0.053362 0.323883 0.590007 O\n0.446638 0.823883 0.590007 O\n0.553362 0.176117 0.409993 O\n0.700632 0.772141 0.083420 O\n0.299368 0.227859 0.916580 O\n0.200632 0.727859 0.916580 O\n0.799368 0.272141 0.083420 O\n0.814074 0.835510 0.362163 O\n0.185926 0.164490 0.637837 O\n0.314074 0.664490 0.637837 O\n0.685926 0.335510 0.362163 O\n0.570777 0.728299 0.225022 O\n0.429223 0.271701 0.774978 O\n0.070777 0.771701 0.774978 O\n0.929223 0.228299 0.225022 O\n0.413250 0.585178 0.036766 O\n0.586750 0.414822 0.963234 O\n0.913250 0.914822 0.963234 O\n0.086750 0.085178 0.036766 O\n0.581391 0.924339 0.894355 O\n0.418609 0.075661 0.105645 O\n0.081391 0.575661 0.105645 O\n0.918609 0.424339 0.894355 O\n0.425689 0.453701 0.380486 O\n0.574311 0.546299 0.619514 O\n0.925689 0.046299 0.619514 O\n0.074311 0.953701 0.380486 O\n0.674293 0.970510 0.489491 O\n0.325707 0.029490 0.510509 O\n0.174293 0.529490 0.510509 O\n0.825707 0.470510 0.489491 O\n0.202157 0.942411 0.238230 O\n0.797843 0.057589 0.761770 O\n0.702157 0.557589 0.761770 O\n0.297843 0.442411 0.238230 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Er",
"B",
"O"
],
"chemical_system": "B-Er-Li-O",
"density": 3.321724347476971,
"density_atomic": 0.09863529332151741,
"volume": 770.5152733947465,
"volume_molar": 6.10546241330664,
"formula_full": "Li24 Er4 B12 O36",
"formula_reduced": "Li6Er(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -537.88374406,
"energy_per_atom": -7.077417685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.15174406,
"band_gap": 4.7625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.009000Z",
"spacegroup": 14
},
{
"id": "mp-1228160",
"created_at": "2022-09-04T14:47:08.388041Z",
"structure_string": "Ba3 P4 O13\n1.0\n5.777148 0.000000 0.000000\n2.482041 6.932994 0.000000\n2.018070 0.404810 7.941426\nBa P O\n3 4 13\ndirect\n0.355023 0.410040 0.772739 Ba\n0.650971 0.581287 0.226885 Ba\n0.999154 0.002084 0.998371 Ba\n0.007150 0.784804 0.470286 P\n0.001445 0.198561 0.533504 P\n0.666870 0.806271 0.808890 P\n0.331821 0.191951 0.192041 P\n0.892015 0.701573 0.892573 O\n0.108392 0.298556 0.106553 O\n0.586451 0.024508 0.816219 O\n0.412850 0.973880 0.183558 O\n0.765635 0.759565 0.605709 O\n0.231045 0.236680 0.394809 O\n0.453680 0.717589 0.870341 O\n0.543023 0.282769 0.131075 O\n0.242384 0.622916 0.492784 O\n0.047553 0.972710 0.522284 O\n0.751801 0.318585 0.492709 O\n0.942782 0.806667 0.300254 O\n0.040455 0.224704 0.703117 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.8834016200415538,
"density_atomic": 0.06287777776363458,
"volume": 318.0773989052618,
"volume_molar": 9.577534343910784,
"formula_full": "Ba3 P4 O13",
"formula_reduced": "Ba3P4O13",
"formula_anonymous": "A3B4C13",
"energy": -153.98282818,
"energy_per_atom": -7.699141409000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.05182818,
"band_gap": 5.1274,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.487000Z",
"spacegroup": 1
},
{
"id": "mp-1210446",
"created_at": "2022-09-04T14:47:07.063886Z",
"structure_string": "Na3 P6 Pb2 O18\n1.0\n7.611277 -0.049456 -1.664083\n-1.607453 6.670762 -3.727045\n-0.070610 0.114466 8.363056\nNa P Pb O\n3 6 2 18\ndirect\n0.327740 0.651354 0.469036 Na\n0.672260 0.348646 0.530964 Na\n0.000000 0.500000 0.000000 Na\n0.011839 0.221882 0.275949 P\n0.988161 0.778118 0.724051 P\n0.258796 0.339558 0.649279 P\n0.741204 0.660442 0.350721 P\n0.734716 0.015040 0.686508 P\n0.265284 0.984960 0.313492 P\n0.396375 0.184146 0.032001 Pb\n0.603625 0.815854 0.967999 Pb\n0.067899 0.321696 0.506087 O\n0.932101 0.678304 0.493913 O\n0.244631 0.771504 0.257310 O\n0.755369 0.228496 0.742690 O\n0.808072 0.167421 0.205114 O\n0.191928 0.832579 0.794886 O\n0.229168 0.375724 0.831079 O\n0.770832 0.624276 0.168921 O\n0.589875 0.521365 0.350096 O\n0.410125 0.478635 0.649904 O\n0.282515 0.111597 0.537382 O\n0.717485 0.888403 0.462618 O\n0.417199 0.088367 0.279043 O\n0.582801 0.911633 0.720957 O\n0.119847 0.347758 0.223615 O\n0.880153 0.652242 0.776385 O\n0.074143 0.012587 0.214371 O\n0.925857 0.987413 0.785629 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Na",
"P",
"Pb",
"O"
],
"chemical_system": "Na-O-P-Pb",
"density": 3.7249483469267344,
"density_atomic": 0.06796197253896648,
"volume": 426.70921570695504,
"volume_molar": 8.861044691643055,
"formula_full": "Na3 P6 Pb2 O18",
"formula_reduced": "Na3P6(PbO9)2",
"formula_anonymous": "A2B3C6D18",
"energy": -204.8050293,
"energy_per_atom": -7.0622423896551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.4390293,
"band_gap": 0.5976999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9980637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.239000Z",
"spacegroup": 2
},
{
"id": "mp-1227056",
"created_at": "2022-09-04T14:47:07.598881Z",
"structure_string": "Ce2 Co1 Ge4 Ru3\n1.0\n4.206856 0.000000 0.000000\n0.000000 4.206856 0.000000\n0.000000 0.000000 10.068445\nCe Co Ge Ru\n2 1 4 3\ndirect\n0.500000 0.000000 0.749652 Ce\n0.000000 0.500000 0.250348 Ce\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.880905 Ge\n0.500000 0.000000 0.377821 Ge\n0.500000 0.000000 0.119095 Ge\n0.000000 0.500000 0.622179 Ge\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Co",
"Ge",
"Ru"
],
"chemical_system": "Ce-Co-Ge-Ru",
"density": 8.694064937891136,
"density_atomic": 0.05612059994226555,
"volume": 178.18768883952717,
"volume_molar": 10.730713438907138,
"formula_full": "Ce2 Co1 Ge4 Ru3",
"formula_reduced": "Ce2CoGe4Ru3",
"formula_anonymous": "AB2C3D4",
"energy": -71.50562645,
"energy_per_atom": -7.150562644999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.50562645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6592718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.871000Z",
"spacegroup": 115
},
{
"id": "mp-1100877",
"created_at": "2022-09-04T14:47:08.606198Z",
"structure_string": "Zn7 Ga22 Te40\n1.0\n3.984005 -0.000684 2.296682\n1.327054 3.754092 2.297206\n2.131544 1.532318 180.044952\nZn Ga Te\n7 22 40\ndirect\n0.000629 0.000641 0.024949 Zn\n0.996038 0.995837 0.050297 Zn\n0.999516 -0.000287 0.300028 Zn\n0.000032 0.000103 0.349994 Zn\n0.000897 0.000907 0.374924 Zn\n0.002916 0.002932 0.399777 Zn\n0.007493 0.007536 0.424436 Zn\n0.007267 0.007423 0.449452 Ga\n0.997554 0.997755 0.475175 Ga\n0.997214 0.997500 0.500184 Ga\n0.996233 0.996404 0.525271 Ga\n0.996336 0.996512 0.550265 Ga\n0.996798 0.997049 0.575222 Ga\n0.996454 0.996710 0.600251 Ga\n0.996361 0.996583 0.625251 Ga\n0.996408 0.996673 0.650252 Ga\n0.996566 0.996800 0.675246 Ga\n0.996527 0.996840 0.700239 Ga\n0.996345 0.996699 0.725257 Ga\n0.996264 0.996498 0.750258 Ga\n0.996675 0.996904 0.775236 Ga\n0.996663 0.996935 0.800239 Ga\n0.996247 0.996525 0.825261 Ga\n0.996401 0.996629 0.850258 Ga\n0.996112 0.996339 0.875269 Ga\n0.997364 0.997576 0.900185 Ga\n0.996185 0.996425 0.925278 Ga\n0.992959 0.993223 0.950507 Ga\n0.992833 0.992928 0.975528 Ga\n0.238540 0.238578 0.007122 Te\n0.249772 0.249746 0.031274 Te\n0.259142 0.259146 0.055574 Te\n0.246650 0.246645 0.081493 Te\n0.248059 0.248048 0.106409 Te\n0.248573 0.248551 0.131334 Te\n0.249600 0.249616 0.156280 Te\n0.249885 0.249854 0.181293 Te\n0.258409 0.258477 0.205606 Te\n0.246624 0.246592 0.231516 Te\n0.256718 0.256688 0.255735 Te\n0.238915 0.238868 0.282074 Te\n0.265161 0.265043 0.305120 Te\n0.238017 0.238071 0.332146 Te\n0.245928 0.245911 0.356558 Te\n0.248272 0.248187 0.381373 Te\n0.251524 0.251488 0.406130 Te\n0.259799 0.259695 0.430519 Te\n0.261710 0.261429 0.455401 Te\n0.254600 0.254339 0.480935 Te\n0.252527 0.252369 0.506062 Te\n0.252640 0.252458 0.531066 Te\n0.254313 0.254090 0.555943 Te\n0.253650 0.253412 0.580988 Te\n0.253229 0.252938 0.606032 Te\n0.253428 0.253205 0.630996 Te\n0.253342 0.253132 0.656012 Te\n0.253978 0.253677 0.680973 Te\n0.253600 0.253243 0.705999 Te\n0.253157 0.252994 0.731032 Te\n0.253554 0.253315 0.755987 Te\n0.254014 0.253761 0.780968 Te\n0.253384 0.253165 0.806020 Te\n0.252913 0.252681 0.831043 Te\n0.253781 0.253583 0.855987 Te\n0.253429 0.253234 0.880995 Te\n0.255587 0.255310 0.905852 Te\n0.248467 0.248243 0.931395 Te\n0.246909 0.246845 0.956482 Te\n0.242911 0.242774 0.981788 Te\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Te"
],
"chemical_system": "Ga-Te-Zn",
"density": 4.420918315033234,
"density_atomic": 0.025888865251457473,
"volume": 2665.2384849550517,
"volume_molar": 23.26150915270792,
"formula_full": "Zn7 Ga22 Te40",
"formula_reduced": "Zn7(Ga11Te20)2",
"formula_anonymous": "A7B22C40",
"energy": -207.98036156,
"energy_per_atom": -3.0142081385507247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.10036156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7113883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.939000Z",
"spacegroup": 160
},
{
"id": "mp-862561",
"created_at": "2022-09-04T14:47:08.402734Z",
"structure_string": "Sc1 Sb1 Ru2\n1.0\n0.000000 3.197888 3.197888\n3.197888 0.000000 3.197888\n3.197888 3.197888 0.000000\nSc Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Sc",
"density": 9.36453252753795,
"density_atomic": 0.0611561655565069,
"volume": 65.40632434360344,
"volume_molar": 9.847152294784863,
"formula_full": "Sc1 Sb1 Ru2",
"formula_reduced": "ScSbRu2",
"formula_anonymous": "ABC2",
"energy": -31.43788525,
"energy_per_atom": -7.8594713125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.43788525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.276000Z",
"spacegroup": 225
},
{
"id": "mp-1037229",
"created_at": "2022-09-04T14:47:08.409805Z",
"structure_string": "Y1 Mg30 C1 O32\n1.0\n8.616179 0.000000 0.000000\n0.000000 8.616179 0.000000\n0.000000 0.000000 8.527198\nY Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260589 0.260589 0.000000 Mg\n0.739411 0.260589 0.000000 Mg\n0.260589 0.739411 0.000000 Mg\n0.739411 0.739411 0.000000 Mg\n0.251669 0.251669 0.500000 Mg\n0.748331 0.251669 0.500000 Mg\n0.251669 0.748331 0.500000 Mg\n0.748331 0.748331 0.500000 Mg\n0.257546 0.000000 0.254962 Mg\n0.742454 0.000000 0.254962 Mg\n0.252820 0.500000 0.246800 Mg\n0.747180 0.500000 0.246800 Mg\n0.257546 0.000000 0.745038 Mg\n0.742454 0.000000 0.745038 Mg\n0.252820 0.500000 0.753200 Mg\n0.747180 0.500000 0.753200 Mg\n0.000000 0.257546 0.254962 Mg\n0.500000 0.252820 0.246800 Mg\n0.000000 0.742454 0.254962 Mg\n0.500000 0.747180 0.246800 Mg\n0.000000 0.257546 0.745038 Mg\n0.500000 0.252820 0.753200 Mg\n0.000000 0.742454 0.745038 Mg\n0.500000 0.747180 0.753200 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.260166 O\n0.500000 0.000000 0.254654 O\n0.000000 0.500000 0.254654 O\n0.500000 0.500000 0.255782 O\n0.000000 0.000000 0.739834 O\n0.500000 0.000000 0.745346 O\n0.000000 0.500000 0.745346 O\n0.500000 0.500000 0.744218 O\n0.249809 0.249809 0.249234 O\n0.750191 0.249809 0.249234 O\n0.249809 0.750191 0.249234 O\n0.750191 0.750191 0.249234 O\n0.249809 0.249809 0.750766 O\n0.750191 0.249809 0.750766 O\n0.249809 0.750191 0.750766 O\n0.750191 0.750191 0.750766 O\n0.257173 0.000000 0.000000 O\n0.742827 0.000000 0.000000 O\n0.231345 0.500000 0.000000 O\n0.768655 0.500000 0.000000 O\n0.250545 0.000000 0.500000 O\n0.749455 0.000000 0.500000 O\n0.250061 0.500000 0.500000 O\n0.749939 0.500000 0.500000 O\n0.000000 0.257173 0.000000 O\n0.500000 0.231345 0.000000 O\n0.000000 0.742827 0.000000 O\n0.500000 0.768655 0.000000 O\n0.000000 0.250545 0.500000 O\n0.500000 0.250061 0.500000 O\n0.000000 0.749455 0.500000 O\n0.500000 0.749939 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5203120593579085,
"density_atomic": 0.10109838105681741,
"volume": 633.0467345865006,
"volume_molar": 5.956713348966042,
"formula_full": "Y1 Mg30 C1 O32",
"formula_reduced": "YMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -406.46520565,
"energy_per_atom": -6.35101883828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.48120565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.175000Z",
"spacegroup": 123
},
{
"id": "mp-1147754",
"created_at": "2022-09-04T14:47:07.659587Z",
"structure_string": "K3 Cu2 H7\n1.0\n-1.887847 1.887847 10.089423\n1.887847 -1.887847 10.089423\n1.887847 1.887847 -10.089423\nK Cu H\n3 2 7\ndirect\n0.318413 0.318413 0.000000 K\n0.681587 0.681587 0.000000 K\n0.500000 0.500000 0.000000 K\n0.091516 0.091516 0.000000 Cu\n0.908484 0.908484 0.000000 Cu\n0.909964 0.409964 0.500000 H\n0.409964 0.909964 0.500000 H\n0.090036 0.590036 0.500000 H\n0.590036 0.090036 0.500000 H\n0.000000 0.000000 0.000000 H\n0.175859 0.175859 0.000000 H\n0.824141 0.824141 0.000000 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Cu",
"H"
],
"chemical_system": "Cu-H-K",
"density": 2.9028716845109432,
"density_atomic": 0.08342982569238631,
"volume": 143.83345404849746,
"volume_molar": 7.21821088564203,
"formula_full": "K3 Cu2 H7",
"formula_reduced": "K3Cu2H7",
"formula_anonymous": "A2B3C7",
"energy": -36.29617533,
"energy_per_atom": -3.0246812774999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.04317533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.565000Z",
"spacegroup": 139
},
{
"id": "mp-1017534",
"created_at": "2022-09-04T14:47:08.391998Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n4.217328 0.000000 0.000000\n0.000000 4.217328 0.000000\n0.000000 0.000000 5.996465\nZn Cd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.726763 Se\n0.500000 0.000000 0.273237 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"Se"
],
"chemical_system": "Cd-Se-Zn",
"density": 5.227356527493455,
"density_atomic": 0.03750506561285419,
"volume": 106.65225975845438,
"volume_molar": 16.056873015937395,
"formula_full": "Zn1 Cd1 Se2",
"formula_reduced": "ZnCdSe2",
"formula_anonymous": "ABC2",
"energy": -12.73792842,
"energy_per_atom": -3.184482105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.79392842,
"band_gap": 0.7236000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.132000Z",
"spacegroup": 115
},
{
"id": "mp-1245557",
"created_at": "2022-09-04T14:47:08.392752Z",
"structure_string": "V8 Co56 N32\n1.0\n9.788567 0.000000 0.000000\n0.000000 9.788567 0.000000\n0.000000 0.000000 9.788567\nV Co N\n8 56 32\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 -0.000000 -0.000000 V\n0.500000 -0.000000 0.250000 V\n0.000000 0.750000 0.500000 V\n0.250000 0.500000 -0.000000 V\n0.000000 0.250000 0.500000 V\n0.750000 0.500000 -0.000000 V\n0.500000 -0.000000 0.750000 V\n0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.250000 Co\n0.500000 0.750000 -0.000000 Co\n0.250000 -0.000000 0.500000 Co\n0.500000 0.250000 -0.000000 Co\n0.750000 -0.000000 0.500000 Co\n0.000000 0.500000 0.750000 Co\n0.295630 0.704370 0.295630 Co\n0.704370 0.295630 0.295630 Co\n0.295630 0.295630 0.704370 Co\n0.704370 0.704370 0.704370 Co\n0.795630 0.795630 0.204370 Co\n0.204370 0.795630 0.795630 Co\n0.795630 0.204370 0.795630 Co\n0.204370 0.204370 0.204370 Co\n0.500000 0.500000 0.245478 Co\n0.500000 0.754522 0.500000 Co\n0.245478 0.500000 0.500000 Co\n0.500000 0.245478 0.500000 Co\n0.754522 0.500000 0.500000 Co\n0.500000 0.500000 0.754522 Co\n0.000000 0.745478 -0.000000 Co\n0.000000 -0.000000 0.254522 Co\n0.745478 -0.000000 -0.000000 Co\n0.000000 -0.000000 0.745478 Co\n0.254522 -0.000000 -0.000000 Co\n0.000000 0.254522 -0.000000 Co\n0.564428 0.742143 0.248017 Co\n0.257857 0.751983 0.564428 Co\n0.248017 0.435572 0.257857 Co\n0.435572 0.257857 0.248017 Co\n0.742143 0.248017 0.564428 Co\n0.751983 0.564428 0.257857 Co\n0.564428 0.257857 0.751983 Co\n0.257857 0.248017 0.435572 Co\n0.248017 0.564428 0.742143 Co\n0.435572 0.742143 0.751983 Co\n0.742143 0.751983 0.435572 Co\n0.751983 0.435572 0.742143 Co\n0.064428 0.748017 0.242143 Co\n0.757857 0.064428 0.251983 Co\n0.748017 0.757857 0.935572 Co\n0.935572 0.748017 0.757857 Co\n0.242143 0.064428 0.748017 Co\n0.251983 0.757857 0.064428 Co\n0.064428 0.251983 0.757857 Co\n0.757857 0.935572 0.748017 Co\n0.748017 0.242143 0.064428 Co\n0.935572 0.251983 0.242143 Co\n0.242143 0.935572 0.251983 Co\n0.251983 0.242143 0.935572 Co\n0.395580 0.604420 0.395580 N\n0.604420 0.395580 0.395580 N\n0.395580 0.395580 0.604420 N\n0.604420 0.604420 0.604420 N\n0.895580 0.895580 0.104420 N\n0.104420 0.895580 0.895580 N\n0.895580 0.104420 0.895580 N\n0.104420 0.104420 0.104420 N\n0.383830 0.892895 0.117581 N\n0.107105 0.882419 0.383830 N\n0.117581 0.616170 0.107105 N\n0.616170 0.107105 0.117581 N\n0.892895 0.117581 0.383830 N\n0.882419 0.383830 0.107105 N\n0.383830 0.107105 0.882419 N\n0.107105 0.117581 0.616170 N\n0.117581 0.383830 0.892895 N\n0.616170 0.892895 0.882419 N\n0.892895 0.882419 0.616170 N\n0.882419 0.616170 0.892895 N\n0.883830 0.617581 0.392895 N\n0.607105 0.883830 0.382419 N\n0.617581 0.607105 0.116170 N\n0.116170 0.617581 0.607105 N\n0.392895 0.883830 0.617581 N\n0.382419 0.607105 0.883830 N\n0.883830 0.382419 0.607105 N\n0.607105 0.116170 0.617581 N\n0.617581 0.392895 0.883830 N\n0.116170 0.382419 0.392895 N\n0.392895 0.116170 0.382419 N\n0.382419 0.392895 0.116170 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"V",
"Co",
"N"
],
"chemical_system": "Co-N-V",
"density": 7.358136479267138,
"density_atomic": 0.1023561352894531,
"volume": 937.9017655221294,
"volume_molar": 5.883517136486226,
"formula_full": "V8 Co56 N32",
"formula_reduced": "VCo7N4",
"formula_anonymous": "AB4C7",
"energy": -727.2184336400001,
"energy_per_atom": -7.575192017083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.66643364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.4377133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.606000Z",
"spacegroup": 218
},
{
"id": "mp-780571",
"created_at": "2022-09-04T14:47:09.183048Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.192752 0.000000 0.000000\n2.681299 8.672083 0.000000\n1.655830 1.586243 9.396507\nLi Mn B O\n6 8 8 24\ndirect\n0.319216 0.618734 0.998856 Li\n0.413870 0.892702 0.242519 Li\n0.185771 0.382167 0.500123 Li\n0.814229 0.617833 0.499877 Li\n0.586130 0.107298 0.757481 Li\n0.680784 0.381266 0.001144 Li\n0.012051 0.812184 0.223310 Mn\n0.218306 0.707431 0.533380 Mn\n0.735228 0.708884 0.020722 Mn\n0.535324 0.795551 0.716301 Mn\n0.464676 0.204449 0.283699 Mn\n0.264772 0.291116 0.979278 Mn\n0.781694 0.292569 0.466620 Mn\n0.987949 0.187816 0.776690 Mn\n0.047399 0.470386 0.232323 B\n0.466099 0.540741 0.269267 B\n0.286561 0.960548 0.970379 B\n0.757598 0.966702 0.477339 B\n0.242402 0.033298 0.522661 B\n0.713439 0.039452 0.029621 B\n0.533901 0.459259 0.730733 B\n0.952601 0.529614 0.767677 B\n0.186672 0.965684 0.106788 O\n0.038765 0.605852 0.131513 O\n0.254621 0.894142 0.622412 O\n0.703376 0.900110 0.123686 O\n0.355075 0.680126 0.319888 O\n0.186374 0.328380 0.192809 O\n0.066615 0.526018 0.632835 O\n0.570564 0.535591 0.132197 O\n0.652755 0.977078 0.613331 O\n0.461342 0.398845 0.363364 O\n0.113769 0.176143 0.560592 O\n0.396063 0.818392 0.922598 O\n0.603937 0.181608 0.077402 O\n0.886231 0.823857 0.439408 O\n0.538658 0.601155 0.636636 O\n0.347245 0.022922 0.386669 O\n0.429436 0.464409 0.867803 O\n0.933385 0.473982 0.367165 O\n0.813626 0.671620 0.807191 O\n0.644925 0.319874 0.680112 O\n0.296624 0.099890 0.876314 O\n0.745379 0.105858 0.377588 O\n0.961235 0.394148 0.868487 O\n0.813328 0.034316 0.893212 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1314170359018094,
"density_atomic": 0.09115579351838289,
"volume": 504.63056953942737,
"volume_molar": 6.606426786011738,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.77526218,
"energy_per_atom": -8.06033178652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.94326218,
"band_gap": 2.966,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.652000Z",
"spacegroup": 2
}
]
}