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_per_atom&page=1760",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1758",
"results": [
{
"id": "mp-571149",
"created_at": "2022-09-04T14:39:40.786564Z",
"structure_string": "Tb2 Fe17\n1.0\n4.805981 -4.240348 0.000000\n4.805981 4.240348 0.000000\n1.064694 0.000000 6.320160\nTb Fe\n2 17\ndirect\n0.658895 0.658895 0.658895 Tb\n0.341105 0.341105 0.341105 Tb\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.705258 0.294742 0.000000 Fe\n0.000000 0.705258 0.294742 Fe\n0.294742 0.000000 0.705258 Fe\n0.000000 0.294742 0.705258 Fe\n0.705258 0.000000 0.294742 Fe\n0.294742 0.705258 0.000000 Fe\n0.343269 0.343269 0.843750 Fe\n0.843750 0.343269 0.343269 Fe\n0.343269 0.843750 0.343269 Fe\n0.656731 0.656731 0.156250 Fe\n0.156250 0.656731 0.656731 Fe\n0.656731 0.156250 0.656731 Fe\n0.903171 0.903171 0.903171 Fe\n0.096829 0.096829 0.096829 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Tb",
"Fe"
],
"chemical_system": "Fe-Tb",
"density": 8.168795504677027,
"density_atomic": 0.0737584841578739,
"volume": 257.59748477655916,
"volume_molar": 8.164675330244194,
"formula_full": "Tb2 Fe17",
"formula_reduced": "Tb2Fe17",
"formula_anonymous": "A2B17",
"energy": -153.31853274999995,
"energy_per_atom": -8.069396460526313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.31853274999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0341499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.331000Z",
"spacegroup": 166
},
{
"id": "mp-752555",
"created_at": "2022-09-04T14:44:22.512856Z",
"structure_string": "Sr4 La8 O16\n1.0\n3.648051 0.000000 0.000000\n0.000000 10.598364 0.000000\n0.000000 0.000000 12.550771\nSr La O\n4 8 16\ndirect\n0.750000 0.247017 0.646470 Sr\n0.250000 0.252983 0.146470 Sr\n0.750000 0.747017 0.853530 Sr\n0.250000 0.752983 0.353530 Sr\n0.750000 0.080136 0.886337 La\n0.750000 0.078006 0.385884 La\n0.250000 0.421994 0.885884 La\n0.250000 0.419864 0.386337 La\n0.750000 0.580136 0.613663 La\n0.750000 0.578006 0.114116 La\n0.250000 0.921994 0.614116 La\n0.250000 0.919864 0.113663 La\n0.250000 0.016772 0.283569 O\n0.750000 0.075236 0.078869 O\n0.250000 0.131829 0.523249 O\n0.250000 0.210974 0.809940 O\n0.750000 0.289026 0.309940 O\n0.750000 0.368171 0.023249 O\n0.250000 0.424764 0.578869 O\n0.750000 0.483228 0.783569 O\n0.250000 0.516772 0.216431 O\n0.750000 0.575236 0.421131 O\n0.250000 0.631829 0.976751 O\n0.250000 0.710974 0.690060 O\n0.750000 0.789026 0.190060 O\n0.750000 0.868171 0.476751 O\n0.250000 0.924764 0.921131 O\n0.750000 0.983228 0.716431 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"La",
"O"
],
"chemical_system": "La-O-Sr",
"density": 5.878003702239516,
"density_atomic": 0.05770160498984124,
"volume": 485.25513293658975,
"volume_molar": 10.436695410916627,
"formula_full": "Sr4 La8 O16",
"formula_reduced": "SrLa2O4",
"formula_anonymous": "AB2C4",
"energy": -225.94266728,
"energy_per_atom": -8.069380974285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.95066728,
"band_gap": 3.2378,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.399000Z",
"spacegroup": 62
},
{
"id": "mp-532537",
"created_at": "2022-09-04T14:44:07.388217Z",
"structure_string": "Ca8 Mn8 V12 Ag4 O48\n1.0\n-6.370663 6.370663 6.422836\n6.370663 -6.370663 6.422836\n6.370663 6.370663 -6.422836\nCa Mn V Ag O\n8 8 12 4 48\ndirect\n0.625000 0.253812 0.128812 Ca\n0.246188 0.875000 0.871188 Ca\n0.625000 0.753812 0.628812 Ca\n0.003812 0.375000 0.128812 Ca\n0.746188 0.875000 0.371188 Ca\n0.125000 0.496188 0.871188 Ca\n0.503812 0.375000 0.628812 Ca\n0.125000 0.996188 0.371188 Ca\n0.375000 0.125000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.375000 0.625000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.752964 0.375000 0.877964 V\n0.125000 0.747036 0.122036 V\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.625000 0.002964 0.877964 V\n0.497036 0.875000 0.122036 V\n0.252964 0.375000 0.377964 V\n0.125000 0.247036 0.622036 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.625000 0.502964 0.377964 V\n0.997036 0.875000 0.622036 V\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.750000 0.000000 Ag\n0.250000 0.250000 0.000000 Ag\n0.575151 0.227388 0.462794 O\n0.766187 0.509429 0.340496 O\n0.788301 0.415738 0.058124 O\n0.574309 0.233813 0.743242 O\n0.266187 0.925691 0.256758 O\n0.272612 0.924849 0.537206 O\n0.480177 0.038301 0.872563 O\n0.668933 0.009429 0.743242 O\n0.769823 0.142387 0.058124 O\n0.772612 0.235406 0.347763 O\n0.990571 0.733813 0.659504 O\n0.165738 0.607613 0.127437 O\n0.461699 0.019823 0.127437 O\n0.075151 0.612357 0.347763 O\n0.387643 0.735406 0.462794 O\n0.892387 0.334262 0.872563 O\n0.264594 0.727388 0.652237 O\n0.084262 0.711699 0.941876 O\n0.764594 0.112357 0.537206 O\n0.581067 0.824309 0.840496 O\n0.675691 0.918933 0.159504 O\n0.357613 0.730177 0.941876 O\n0.490571 0.831067 0.256758 O\n0.862357 0.825151 0.847763 O\n0.259429 0.418933 0.243242 O\n0.887643 0.424849 0.652237 O\n0.392387 0.519823 0.558124 O\n0.074309 0.331067 0.340496 O\n0.168933 0.425691 0.659504 O\n0.985406 0.137643 0.962794 O\n0.665738 0.538301 0.558124 O\n0.485406 0.522612 0.847763 O\n0.857613 0.915738 0.627437 O\n0.362357 0.514594 0.037206 O\n0.674849 0.637643 0.152237 O\n0.288301 0.230177 0.372563 O\n0.584262 0.642387 0.372563 O\n0.759429 0.516187 0.840496 O\n0.977388 0.014594 0.152237 O\n0.980177 0.107613 0.441876 O\n0.081067 0.240571 0.756758 O\n0.269823 0.211699 0.627437 O\n0.477388 0.325151 0.962794 O\n0.483813 0.324309 0.243242 O\n0.175691 0.016187 0.756758 O\n0.961699 0.834262 0.441876 O\n0.983813 0.740571 0.159504 O\n0.174849 0.022612 0.037206 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"V",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-Mn-O-V",
"density": 4.094238957102675,
"density_atomic": 0.07672447027089621,
"volume": 1042.6921126667758,
"volume_molar": 7.849048339776378,
"formula_full": "Ca8 Mn8 V12 Ag4 O48",
"formula_reduced": "Ca2Mn2V3AgO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -645.53932846,
"energy_per_atom": -8.06924160575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.81932846,
"band_gap": 1.8921,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0059739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.048000Z",
"spacegroup": 142
},
{
"id": "mp-1219139",
"created_at": "2022-09-04T14:48:19.532738Z",
"structure_string": "Sm1 Er3 Fe34\n1.0\n0.000000 0.000000 -8.263686\n-8.433022 0.000000 0.000000\n-4.216511 7.300065 0.000000\nSm Er Fe\n1 3 34\ndirect\n0.250000 0.666724 0.666551 Sm\n0.750000 0.333300 0.333400 Er\n0.750000 0.999942 0.000117 Er\n0.250000 0.999920 0.000161 Er\n0.608608 0.666690 0.666620 Fe\n0.392434 0.333321 0.333358 Fe\n0.107566 0.333321 0.333358 Fe\n0.891392 0.666690 0.666620 Fe\n0.488720 0.834903 0.834874 Fe\n0.488767 0.834930 0.330139 Fe\n0.488720 0.330223 0.834874 Fe\n0.512822 0.165998 0.165998 Fe\n0.512894 0.165984 0.668031 Fe\n0.512822 0.668004 0.165998 Fe\n0.987178 0.165998 0.165998 Fe\n0.987106 0.165984 0.668031 Fe\n0.987178 0.668004 0.165998 Fe\n0.011280 0.834903 0.834874 Fe\n0.011233 0.834930 0.330139 Fe\n0.011280 0.330223 0.834874 Fe\n0.500879 0.499331 0.499300 Fe\n0.500864 0.499317 0.001367 Fe\n0.500879 0.001369 0.499300 Fe\n0.999121 0.499331 0.499300 Fe\n0.999136 0.499317 0.001367 Fe\n0.999121 0.001369 0.499300 Fe\n0.750000 0.670372 0.363398 Fe\n0.750000 0.363400 0.966251 Fe\n0.750000 0.966212 0.670359 Fe\n0.750000 0.363429 0.670359 Fe\n0.750000 0.966230 0.363398 Fe\n0.750000 0.670349 0.966251 Fe\n0.250000 0.328542 0.635425 Fe\n0.250000 0.635433 0.036022 Fe\n0.250000 0.035922 0.328571 Fe\n0.250000 0.635507 0.328571 Fe\n0.250000 0.036033 0.635425 Fe\n0.250000 0.328545 0.036022 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sm",
"Er",
"Fe"
],
"chemical_system": "Er-Fe-Sm",
"density": 8.326320920038293,
"density_atomic": 0.07469642718369063,
"volume": 508.7258043353511,
"volume_molar": 8.062153689346585,
"formula_full": "Sm1 Er3 Fe34",
"formula_reduced": "SmEr3Fe34",
"formula_anonymous": "AB3C34",
"energy": -306.62831613,
"energy_per_atom": -8.069166213947367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.62831613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.4614584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.078000Z",
"spacegroup": 187
},
{
"id": "mp-1203256",
"created_at": "2022-09-04T14:46:03.331788Z",
"structure_string": "Zr56 As36\n1.0\n3.808747 0.000000 0.000000\n0.000000 17.264619 0.000000\n0.000000 0.000000 28.480273\nZr As\n56 36\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.550196 0.920972 Zr\n0.500000 0.449804 0.079028 Zr\n0.000000 0.050196 0.579028 Zr\n0.000000 0.949804 0.420972 Zr\n0.500000 0.599263 0.395853 Zr\n0.500000 0.400737 0.604147 Zr\n0.000000 0.099263 0.104147 Zr\n0.000000 0.900737 0.895853 Zr\n0.500000 0.617841 0.744167 Zr\n0.500000 0.382159 0.255833 Zr\n0.000000 0.117841 0.755833 Zr\n0.000000 0.882159 0.244167 Zr\n0.500000 0.634135 0.030632 Zr\n0.500000 0.365865 0.969368 Zr\n0.000000 0.134135 0.469368 Zr\n0.000000 0.865865 0.530632 Zr\n0.500000 0.638232 0.147340 Zr\n0.500000 0.361768 0.852660 Zr\n0.000000 0.138232 0.352660 Zr\n0.000000 0.861768 0.647340 Zr\n0.500000 0.699345 0.508849 Zr\n0.500000 0.300655 0.491151 Zr\n0.000000 0.199345 0.991151 Zr\n0.000000 0.800655 0.008849 Zr\n0.500000 0.702500 0.642451 Zr\n0.500000 0.297500 0.357549 Zr\n0.000000 0.202500 0.857549 Zr\n0.000000 0.797500 0.142451 Zr\n0.500000 0.747114 0.916647 Zr\n0.500000 0.252886 0.083353 Zr\n0.000000 0.247114 0.583353 Zr\n0.000000 0.752886 0.416647 Zr\n0.500000 0.767645 0.311947 Zr\n0.500000 0.232355 0.688053 Zr\n0.000000 0.267645 0.188053 Zr\n0.000000 0.732355 0.811947 Zr\n0.500000 0.833598 0.737382 Zr\n0.500000 0.166402 0.262618 Zr\n0.000000 0.333598 0.762618 Zr\n0.000000 0.666402 0.237382 Zr\n0.500000 0.931466 0.074344 Zr\n0.500000 0.068534 0.925656 Zr\n0.000000 0.431466 0.425656 Zr\n0.000000 0.568534 0.574344 Zr\n0.500000 0.980461 0.322666 Zr\n0.500000 0.019539 0.677334 Zr\n0.000000 0.480461 0.177334 Zr\n0.000000 0.519539 0.822666 Zr\n0.500000 0.986958 0.802986 Zr\n0.500000 0.013042 0.197014 Zr\n0.000000 0.486958 0.697014 Zr\n0.000000 0.513042 0.302986 Zr\n0.500000 0.632824 0.842834 As\n0.500000 0.367176 0.157166 As\n0.000000 0.132824 0.657166 As\n0.000000 0.867176 0.342834 As\n0.500000 0.841576 0.834566 As\n0.500000 0.158424 0.165434 As\n0.000000 0.341576 0.665434 As\n0.000000 0.658424 0.334566 As\n0.500000 0.549078 0.643037 As\n0.500000 0.450922 0.356963 As\n0.000000 0.049078 0.856963 As\n0.000000 0.950922 0.143037 As\n0.500000 0.767518 0.077792 As\n0.500000 0.232482 0.922208 As\n0.000000 0.267518 0.422208 As\n0.000000 0.732482 0.577792 As\n0.500000 0.774531 0.213836 As\n0.500000 0.225469 0.786164 As\n0.000000 0.274531 0.286164 As\n0.000000 0.725469 0.713836 As\n0.500000 0.548110 0.233490 As\n0.500000 0.451890 0.766510 As\n0.000000 0.048110 0.266510 As\n0.000000 0.951890 0.733490 As\n0.500000 0.935907 0.592221 As\n0.500000 0.064093 0.407779 As\n0.000000 0.435907 0.907779 As\n0.000000 0.564093 0.092221 As\n0.500000 0.844372 0.461482 As\n0.500000 0.155628 0.538518 As\n0.000000 0.344372 0.038518 As\n0.000000 0.655628 0.961482 As\n0.500000 0.895888 0.967397 As\n0.500000 0.104112 0.032603 As\n0.000000 0.395888 0.532603 As\n0.000000 0.604112 0.467397 As\n",
"nsites": 92,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.921159906560344,
"density_atomic": 0.04912522534578269,
"volume": 1872.7649461642222,
"volume_molar": 12.258754474124748,
"formula_full": "Zr56 As36",
"formula_reduced": "Zr14As9",
"formula_anonymous": "A9B14",
"energy": -742.35779712,
"energy_per_atom": -8.069106490434782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -742.35779712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2173634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.752000Z",
"spacegroup": 58
},
{
"id": "mp-704492",
"created_at": "2022-09-04T14:44:20.571473Z",
"structure_string": "Mn16 P16 O64\n1.0\n5.196164 8.785315 0.000000\n-5.196164 8.785315 0.000000\n0.000000 3.309522 16.830589\nMn P O\n16 16 64\ndirect\n0.265076 0.375136 0.628293 Mn\n0.886236 0.506169 0.878020 Mn\n0.385676 0.503727 0.878997 Mn\n0.771759 0.946503 0.627177 Mn\n0.820647 0.009130 0.877982 Mn\n0.766675 0.449473 0.627917 Mn\n0.449473 0.766675 0.127917 Mn\n0.506169 0.886236 0.378020 Mn\n0.266792 0.876339 0.627421 Mn\n0.375136 0.265076 0.128293 Mn\n0.009130 0.820647 0.377982 Mn\n0.946503 0.771759 0.127177 Mn\n0.503727 0.385676 0.378997 Mn\n0.323314 0.003171 0.878771 Mn\n0.003171 0.323314 0.378771 Mn\n0.876339 0.266792 0.127421 Mn\n0.980890 0.167612 0.938882 P\n0.426543 0.030109 0.689876 P\n0.669158 0.037647 0.440134 P\n0.602601 0.922496 0.191564 P\n0.926974 0.102378 0.689422 P\n0.030109 0.426543 0.189876 P\n0.168115 0.480756 0.439408 P\n0.102378 0.926974 0.189422 P\n0.037647 0.669158 0.940134 P\n0.167612 0.980890 0.438882 P\n0.420429 0.529697 0.691366 P\n0.480756 0.168115 0.939408 P\n0.922496 0.602601 0.691564 P\n0.667463 0.536415 0.439493 P\n0.536415 0.667463 0.939493 P\n0.529697 0.420429 0.191366 P\n0.660433 0.349802 0.126010 O\n0.726190 0.456418 0.520347 O\n0.794656 0.962035 0.373932 O\n0.722309 0.958431 0.522509 O\n0.577890 0.860563 0.121295 O\n0.460085 0.228112 0.019584 O\n0.021547 0.130950 0.427042 O\n0.586699 0.485576 0.696271 O\n0.352210 0.128122 0.939043 O\n0.789878 0.459389 0.371383 O\n0.867055 0.073655 0.619458 O\n0.128122 0.352210 0.439043 O\n0.130950 0.021547 0.927042 O\n0.981538 0.594115 0.194640 O\n0.228112 0.460085 0.519584 O\n0.073655 0.867055 0.119458 O\n0.914007 0.761036 0.676634 O\n0.356288 0.159431 0.623950 O\n0.487394 0.090478 0.196976 O\n0.459389 0.789878 0.871383 O\n0.387639 0.418392 0.171946 O\n0.587089 0.831027 0.270459 O\n0.962035 0.794656 0.873932 O\n0.860563 0.577890 0.621295 O\n0.532611 0.520909 0.928472 O\n0.349802 0.660433 0.626010 O\n0.261582 0.914454 0.173994 O\n0.291580 0.972536 0.370897 O\n0.962417 0.225080 0.019862 O\n0.629456 0.703443 0.438799 O\n0.761036 0.914007 0.176634 O\n0.085567 0.343199 0.271207 O\n0.418769 0.889902 0.672227 O\n0.703443 0.629456 0.938799 O\n0.580759 0.330023 0.272658 O\n0.159431 0.356288 0.123950 O\n0.418392 0.387639 0.671946 O\n0.094717 0.988564 0.696273 O\n0.083667 0.837687 0.268006 O\n0.629651 0.204934 0.439985 O\n0.524174 0.032743 0.427156 O\n0.632896 0.022763 0.928388 O\n0.225080 0.962417 0.519862 O\n0.485576 0.586699 0.196271 O\n0.889902 0.418769 0.172227 O\n0.475144 0.290028 0.870361 O\n0.988564 0.094717 0.196273 O\n0.914454 0.261582 0.673994 O\n0.972536 0.291580 0.870897 O\n0.594115 0.981538 0.694640 O\n0.131608 0.848862 0.439154 O\n0.958431 0.722309 0.022509 O\n0.290028 0.475144 0.370361 O\n0.343199 0.085567 0.771207 O\n0.032743 0.524174 0.927156 O\n0.831027 0.587089 0.770459 O\n0.456418 0.726190 0.020347 O\n0.837687 0.083667 0.768006 O\n0.090478 0.487394 0.696976 O\n0.022763 0.632896 0.428388 O\n0.520909 0.532611 0.428472 O\n0.330023 0.580759 0.772658 O\n0.204934 0.629651 0.939985 O\n0.848862 0.131608 0.939154 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.59196103430869,
"density_atomic": 0.0624743483847,
"volume": 1536.6306729420878,
"volume_molar": 9.639381467282057,
"formula_full": "Mn16 P16 O64",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -774.6341785699999,
"energy_per_atom": -8.069106026770832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.97817857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.417000Z",
"spacegroup": 9
},
{
"id": "mp-561848",
"created_at": "2022-09-04T14:45:29.071584Z",
"structure_string": "C24 O16\n1.0\n5.381829 0.000000 0.000000\n0.000000 10.287371 0.000000\n0.000000 0.000000 12.720487\nC O\n24 16\ndirect\n0.197953 0.363710 0.750000 C\n0.687243 0.923922 0.503260 C\n0.187243 0.576078 0.496740 C\n0.312757 0.076078 0.496740 C\n0.697953 0.136290 0.250000 C\n0.324238 0.289214 0.250000 C\n0.812757 0.423922 0.996740 C\n0.675762 0.710786 0.750000 C\n0.302047 0.863710 0.750000 C\n0.512606 0.213694 0.250000 C\n0.012606 0.286306 0.750000 C\n0.487394 0.786306 0.750000 C\n0.802047 0.636290 0.250000 C\n0.000000 0.500000 0.500000 C\n0.687243 0.923922 0.996740 C\n0.812757 0.423922 0.503260 C\n0.175762 0.789214 0.250000 C\n0.824238 0.210786 0.750000 C\n0.000000 0.500000 0.000000 C\n0.312757 0.076078 0.003260 C\n0.500000 0.000000 0.500000 C\n0.987394 0.713694 0.250000 C\n0.500000 0.000000 0.000000 C\n0.187243 0.576078 0.003260 C\n0.869352 0.064949 0.250000 O\n0.149952 0.358468 0.250000 O\n0.860471 0.853966 0.506364 O\n0.369352 0.435051 0.750000 O\n0.130648 0.935051 0.750000 O\n0.360471 0.646034 0.493636 O\n0.639529 0.353966 0.993636 O\n0.350048 0.858468 0.250000 O\n0.860471 0.853966 0.993636 O\n0.649952 0.141532 0.750000 O\n0.139529 0.146034 0.493636 O\n0.360471 0.646034 0.006364 O\n0.630648 0.564949 0.250000 O\n0.850048 0.641532 0.750000 O\n0.139529 0.146034 0.006364 O\n0.639529 0.353966 0.506364 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.2832381588835517,
"density_atomic": 0.05679654998001327,
"volume": 704.2681292098907,
"volume_molar": 10.603004517209575,
"formula_full": "C24 O16",
"formula_reduced": "C3O2",
"formula_anonymous": "A2B3",
"energy": -322.76341935,
"energy_per_atom": -8.06908548375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.77141935,
"band_gap": 3.8777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.856000Z",
"spacegroup": 62
},
{
"id": "mp-12448",
"created_at": "2022-09-04T14:47:28.006905Z",
"structure_string": "Li2 Sm4 Os2 O12\n1.0\n5.823856 0.000000 0.000000\n0.000000 5.416689 0.000000\n0.000000 5.317535 7.744624\nLi Sm Os O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.074891 0.771143 0.748290 Sm\n0.574892 0.228857 0.751710 Sm\n0.425109 0.771143 0.248290 Sm\n0.925109 0.228857 0.251710 Sm\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.290859 0.265365 0.558670 O\n0.790859 0.734635 0.941330 O\n0.709141 0.734635 0.441330 O\n0.209141 0.265365 0.058670 O\n0.038134 0.634543 0.256071 O\n0.538134 0.365457 0.243929 O\n0.317151 0.851956 0.948305 O\n0.817151 0.148044 0.551695 O\n0.682849 0.148044 0.051695 O\n0.182849 0.851956 0.448305 O\n0.461866 0.634543 0.756071 O\n0.961866 0.365457 0.743929 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Os",
"O"
],
"chemical_system": "Li-O-Os-Sm",
"density": 8.073062921920451,
"density_atomic": 0.08186252359781146,
"volume": 244.31203829312057,
"volume_molar": 7.356407419818412,
"formula_full": "Li2 Sm4 Os2 O12",
"formula_reduced": "LiSm2OsO6",
"formula_anonymous": "ABC2D6",
"energy": -161.38114757,
"energy_per_atom": -8.0690573785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.13714757,
"band_gap": 0.3960999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9978801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.158000Z",
"spacegroup": 14
},
{
"id": "mp-1209138",
"created_at": "2022-09-04T14:45:24.544214Z",
"structure_string": "Rb2 Yb2 W4 O16\n1.0\n5.386891 5.504199 0.000000\n-5.386891 5.504199 0.000000\n0.000000 4.805394 5.749018\nRb Yb W O\n2 2 4 16\ndirect\n0.199193 0.800807 0.750000 Rb\n0.800807 0.199193 0.250000 Rb\n0.775431 0.224569 0.750000 Yb\n0.224569 0.775431 0.250000 Yb\n0.698856 0.686977 0.785648 W\n0.301144 0.313023 0.214352 W\n0.313023 0.301144 0.714352 W\n0.686977 0.698856 0.285648 W\n0.619437 0.750533 0.560879 O\n0.380563 0.249467 0.439121 O\n0.249467 0.380563 0.939121 O\n0.750533 0.619437 0.060879 O\n0.373762 0.065045 0.869294 O\n0.626238 0.934955 0.130706 O\n0.934955 0.626238 0.630706 O\n0.065045 0.373762 0.369294 O\n0.589559 0.371189 0.968684 O\n0.410441 0.628811 0.031316 O\n0.628811 0.410441 0.531316 O\n0.371189 0.589559 0.468684 O\n0.780670 0.949126 0.693917 O\n0.219330 0.050873 0.306083 O\n0.050874 0.219330 0.806083 O\n0.949126 0.780670 0.193917 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Yb",
"W",
"O"
],
"chemical_system": "O-Rb-W-Yb",
"density": 7.346827665985673,
"density_atomic": 0.07039718003612012,
"volume": 340.92274701466494,
"volume_molar": 8.554519878367426,
"formula_full": "Rb2 Yb2 W4 O16",
"formula_reduced": "RbYb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.65551027000004,
"energy_per_atom": -8.068979594583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.91151027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9896816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.721000Z",
"spacegroup": 15
},
{
"id": "mp-555037",
"created_at": "2022-09-04T14:40:29.656807Z",
"structure_string": "Ta1 S2\n1.0\n6.839370 -1.687175 0.000000\n6.839370 1.687175 0.000000\n6.423167 0.000000 2.892483\nTa S\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.257576 0.257576 0.257576 S\n0.742424 0.742424 0.742424 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 6.096438133156916,
"density_atomic": 0.04494115330015505,
"volume": 66.75396111807504,
"volume_molar": 13.400058338020497,
"formula_full": "Ta1 S2",
"formula_reduced": "TaS2",
"formula_anonymous": "AB2",
"energy": -24.20680617,
"energy_per_atom": -8.06893539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.20080617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0139754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.244000Z",
"spacegroup": 166
},
{
"id": "mp-756693",
"created_at": "2022-09-04T14:42:03.152396Z",
"structure_string": "Fe13 O15\n1.0\n5.304176 0.000000 0.000000\n0.756947 6.841792 0.000000\n2.490520 2.446247 8.368223\nFe O\n13 15\ndirect\n0.252466 0.598327 0.438244 Fe\n0.607663 0.586690 0.099106 Fe\n0.802930 0.789975 0.294219 Fe\n0.117293 0.774286 0.975341 Fe\n0.460404 0.793074 0.637365 Fe\n0.000000 0.000000 0.500000 Fe\n0.882707 0.225714 0.024659 Fe\n0.318036 0.018721 0.170616 Fe\n0.539596 0.206926 0.362635 Fe\n0.681964 0.981279 0.829384 Fe\n0.197070 0.210025 0.705781 Fe\n0.392337 0.413310 0.900894 Fe\n0.747534 0.401673 0.561756 Fe\n0.520277 0.716936 0.870826 O\n0.720835 0.904685 0.067084 O\n0.848376 0.717535 0.515215 O\n0.071657 0.925101 0.735284 O\n0.198393 0.733332 0.205325 O\n0.412450 0.909484 0.389637 O\n0.587550 0.090516 0.610363 O\n0.279165 0.095315 0.932916 O\n0.928343 0.074899 0.264716 O\n0.479723 0.283064 0.129174 O\n0.650655 0.512315 0.336170 O\n0.801607 0.266668 0.794675 O\n0.151624 0.282465 0.484785 O\n0.349345 0.487685 0.663830 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.281951338778727,
"density_atomic": 0.09220128915174636,
"volume": 303.6833894363142,
"volume_molar": 6.531514705926362,
"formula_full": "Fe13 O15",
"formula_reduced": "Fe13O15",
"formula_anonymous": "A13B15",
"energy": -225.92471347,
"energy_per_atom": -8.068739766785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.29171347,
"band_gap": 0.9051,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9998537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.925000Z",
"spacegroup": 2
},
{
"id": "mp-21313",
"created_at": "2022-09-04T14:45:56.651727Z",
"structure_string": "Mn6 Ga2 C2\n1.0\n3.915894 0.149022 3.915282\n-3.766789 3.768784 -0.000139\n-3.766016 0.000635 3.765386\nMn Ga C\n6 2 2\ndirect\n0.499999 0.500009 0.999993 Mn\n0.499997 0.499990 0.500004 Mn\n0.499996 0.999983 0.000015 Mn\n0.999998 0.499997 0.500000 Mn\n0.999999 0.500006 0.999996 Mn\n0.999984 0.999980 0.500011 Mn\n0.000003 0.999996 0.000013 Ga\n0.499999 0.000000 0.499991 Ga\n0.749969 0.499977 0.750035 C\n0.250055 0.500063 0.249943 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"C"
],
"chemical_system": "C-Ga-Mn",
"density": 7.2303633879073015,
"density_atomic": 0.0883038905674745,
"volume": 113.24529344897698,
"volume_molar": 6.819790975572452,
"formula_full": "Mn6 Ga2 C2",
"formula_reduced": "Mn3GaC",
"formula_anonymous": "ABC3",
"energy": -80.68692409,
"energy_per_atom": -8.068692409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.68692409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.331000Z",
"spacegroup": 221
}
]
}