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=-decomposes_to&page=11509",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=11507",
"results": [
{
"id": "mp-1105586",
"created_at": "2022-09-04T14:42:42.730801Z",
"structure_string": "Tb6 Co1 Cl10\n1.0\n7.065523 0.023352 -0.867056\n-2.977004 7.670097 -3.002037\n0.008161 0.019547 8.801847\nTb Co Cl\n6 1 10\ndirect\n0.871720 0.148640 0.194608 Tb\n0.128280 0.851360 0.805392 Tb\n0.521328 0.695211 0.896492 Tb\n0.478672 0.304789 0.103508 Tb\n0.632542 0.049774 0.754445 Tb\n0.367458 0.950226 0.245555 Tb\n0.500000 0.000000 0.000000 Co\n0.748731 0.082081 0.457824 Cl\n0.251269 0.917919 0.542176 Cl\n0.947001 0.826172 0.077097 Cl\n0.052999 0.173828 0.922903 Cl\n0.299642 0.262346 0.355861 Cl\n0.700358 0.737654 0.644139 Cl\n0.590506 0.371270 0.835823 Cl\n0.409494 0.628730 0.164177 Cl\n0.866195 0.468529 0.282293 Cl\n0.133805 0.531471 0.717707 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Tb",
"density": 4.747612549936179,
"density_atomic": 0.03555508484725151,
"volume": 478.1313298233948,
"volume_molar": 16.93749511742629,
"formula_full": "Tb6 Co1 Cl10",
"formula_reduced": "Tb6CoCl10",
"formula_anonymous": "AB6C10",
"energy": -91.01740348,
"energy_per_atom": -5.353964910588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.87740348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.873000Z",
"spacegroup": 2
},
{
"id": "mp-1176577",
"created_at": "2022-09-04T14:42:42.320908Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.150656 5.948129 0.000000\n-4.150656 5.948129 0.000000\n0.000000 4.923841 8.800938\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.555607 0.444393 0.250000 V\n0.444393 0.555607 0.750000 V\n0.751180 0.228874 0.978208 P\n0.789397 0.808513 0.199060 P\n0.191487 0.210603 0.300940 P\n0.771126 0.248820 0.521792 P\n0.228874 0.751180 0.478208 P\n0.808513 0.789397 0.699060 P\n0.210603 0.191487 0.800940 P\n0.248820 0.771126 0.021792 P\n0.770441 0.311824 0.087879 O\n0.310039 0.149970 0.653886 O\n0.379542 0.229583 0.319890 O\n0.966373 0.198195 0.850036 O\n0.716388 0.999553 0.061637 O\n0.587729 0.348035 0.901669 O\n0.000447 0.283612 0.438363 O\n0.149970 0.310039 0.153886 O\n0.311824 0.770441 0.587879 O\n0.651965 0.412271 0.598331 O\n0.770417 0.620458 0.180110 O\n0.198195 0.966373 0.350036 O\n0.801805 0.033627 0.649964 O\n0.229583 0.379542 0.819890 O\n0.348035 0.587729 0.401669 O\n0.688176 0.229559 0.412121 O\n0.850030 0.689961 0.846114 O\n0.999553 0.716388 0.561637 O\n0.412271 0.651965 0.098331 O\n0.283612 0.000447 0.938363 O\n0.033627 0.801805 0.149964 O\n0.620458 0.770417 0.680110 O\n0.689961 0.850030 0.346114 O\n0.229559 0.688176 0.912121 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.856458119275806,
"density_atomic": 0.08284120808717321,
"volume": 434.56633276179963,
"volume_molar": 7.269498959579325,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.57390662999995,
"energy_per_atom": -7.765941850833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.68590663,
"band_gap": 2.2645,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 15
},
{
"id": "mp-1207542",
"created_at": "2022-09-04T14:42:43.561449Z",
"structure_string": "Yb2 Ni10 P6\n1.0\n1.773067 -5.806622 0.000000\n1.773067 5.806622 0.000000\n0.000000 0.000000 11.440020\nYb Ni P\n2 10 6\ndirect\n0.161084 0.838916 0.250000 Yb\n0.838916 0.161084 0.750000 Yb\n0.800252 0.199748 0.071360 Ni\n0.199748 0.800252 0.928640 Ni\n0.199748 0.800252 0.571360 Ni\n0.800252 0.199748 0.428640 Ni\n0.450866 0.549134 0.145302 Ni\n0.549134 0.450866 0.854698 Ni\n0.549134 0.450866 0.645302 Ni\n0.450866 0.549134 0.354698 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.882514 0.117486 0.250000 P\n0.117486 0.882514 0.750000 P\n0.618129 0.381871 0.042273 P\n0.381871 0.618129 0.957727 P\n0.381871 0.618129 0.542273 P\n0.618129 0.381871 0.457727 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Yb",
"density": 7.887112457397429,
"density_atomic": 0.07641296007390265,
"volume": 235.5621347817351,
"volume_molar": 7.881046296565004,
"formula_full": "Yb2 Ni10 P6",
"formula_reduced": "YbNi5P3",
"formula_anonymous": "AB3C5",
"energy": -107.04548211,
"energy_per_atom": -5.946971228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.04548211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.083000Z",
"spacegroup": 63
},
{
"id": "mp-1236411",
"created_at": "2022-09-04T14:42:43.600401Z",
"structure_string": "Ba2 Li1 Y2 Fe4 O10\n1.0\n3.872239 0.000000 0.000000\n0.000000 8.864830 0.174021\n0.000000 0.181444 8.120220\nBa Li Y Fe O\n2 1 2 4 10\ndirect\n0.000000 0.987299 0.551488 Ba\n0.000000 0.104918 0.009131 Ba\n0.500000 0.862789 0.977196 Li\n0.000000 0.515898 0.021260 Y\n0.000000 0.525055 0.501726 Y\n0.499999 0.741360 0.254740 Fe\n0.499999 0.309472 0.736138 Fe\n0.499999 0.316656 0.267534 Fe\n0.499999 0.704446 0.749305 Fe\n0.499999 0.729296 0.491583 O\n0.499999 0.398652 0.493676 O\n0.499999 0.659078 0.019702 O\n0.499999 0.338741 0.990666 O\n0.000000 0.622204 0.754162 O\n0.000000 0.314687 0.246603 O\n0.000000 0.652729 0.255773 O\n0.000000 0.263218 0.715388 O\n0.499999 0.948738 0.185059 O\n0.499999 0.946430 0.770537 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Y",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Li-O-Y",
"density": 5.022892191129079,
"density_atomic": 0.0681936252630145,
"volume": 278.618418169137,
"volume_molar": 8.830943855489918,
"formula_full": "Ba2 Li1 Y2 Fe4 O10",
"formula_reduced": "Ba2LiY2(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -147.86471964,
"energy_per_atom": -7.782353665263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.97071964,
"band_gap": 1.4756999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.9992445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.913000Z",
"spacegroup": 6
},
{
"id": "mp-640075",
"created_at": "2022-09-04T14:42:43.602867Z",
"structure_string": "Fe8 Si8 Ge8\n1.0\n3.979462 -5.074341 0.000000\n3.979462 5.074341 0.000000\n0.000000 0.000000 8.026801\nFe Si Ge\n8 8 8\ndirect\n0.715906 0.284094 0.500000 Fe\n0.308779 0.308779 0.314094 Fe\n0.284094 0.715906 0.500000 Fe\n0.784094 0.215906 0.000000 Fe\n0.691221 0.691221 0.685906 Fe\n0.808779 0.808779 0.185906 Fe\n0.215906 0.784094 0.000000 Fe\n0.191221 0.191221 0.814094 Fe\n0.083321 0.830170 0.729293 Si\n0.416679 0.669830 0.229293 Si\n0.916679 0.169830 0.270707 Si\n0.330170 0.583321 0.770707 Si\n0.830170 0.083321 0.729293 Si\n0.583321 0.330170 0.770707 Si\n0.169830 0.916679 0.270707 Si\n0.669830 0.416679 0.229293 Si\n0.146717 0.403194 0.052326 Ge\n0.853283 0.596806 0.947674 Ge\n0.903194 0.646717 0.447674 Ge\n0.096806 0.353283 0.552326 Ge\n0.403194 0.146717 0.052326 Ge\n0.646717 0.903194 0.447674 Ge\n0.353283 0.096806 0.552326 Ge\n0.596806 0.853283 0.947674 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Ge"
],
"chemical_system": "Fe-Ge-Si",
"density": 6.416120627255008,
"density_atomic": 0.07403460082931694,
"volume": 324.1727480280578,
"volume_molar": 8.134224663254068,
"formula_full": "Fe8 Si8 Ge8",
"formula_reduced": "FeSiGe",
"formula_anonymous": "ABC",
"energy": -152.16272542,
"energy_per_atom": -6.340113559166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.73072542,
"band_gap": 0.4379999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.277000Z",
"spacegroup": 64
},
{
"id": "mp-1227997",
"created_at": "2022-09-04T14:42:43.603669Z",
"structure_string": "Al1 Si3 W2\n1.0\n3.234589 0.000000 0.000000\n0.000000 3.234589 0.000000\n0.000000 0.000000 8.089994\nAl Si W\n1 3 2\ndirect\n0.500000 0.500000 0.168761 Al\n0.000000 0.000000 0.666779 Si\n0.000000 0.000000 0.335938 Si\n0.500000 0.500000 0.835618 Si\n0.000000 0.000000 0.988619 W\n0.500000 0.500000 0.504286 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"Si",
"W"
],
"chemical_system": "Al-Si-W",
"density": 9.395586226151709,
"density_atomic": 0.0708867132608642,
"volume": 84.64209615587491,
"volume_molar": 8.495443621202227,
"formula_full": "Al1 Si3 W2",
"formula_reduced": "AlSi3W2",
"formula_anonymous": "AB2C3",
"energy": -47.52491508,
"energy_per_atom": -7.92081918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.73791508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.663000Z",
"spacegroup": 99
},
{
"id": "mp-1190570",
"created_at": "2022-09-04T14:42:44.024079Z",
"structure_string": "Mg8 Cl4 O12\n1.0\n6.512546 0.000000 0.000000\n0.000000 7.471974 0.000000\n0.000000 0.000000 8.585562\nMg Cl O\n8 4 12\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.750000 0.276562 0.750226 Mg\n0.750000 0.776562 0.749774 Mg\n0.250000 0.723438 0.249774 Mg\n0.250000 0.223438 0.250226 Mg\n0.250000 0.243503 0.558837 Cl\n0.250000 0.743503 0.941163 Cl\n0.750000 0.756497 0.441163 Cl\n0.750000 0.256497 0.058837 Cl\n0.750000 0.335832 0.510691 O\n0.750000 0.835832 0.989309 O\n0.250000 0.664168 0.489309 O\n0.250000 0.164168 0.010691 O\n0.871773 0.028145 0.773087 O\n0.628227 0.528145 0.726913 O\n0.371773 0.971855 0.226913 O\n0.128227 0.471855 0.273087 O\n0.128227 0.971855 0.226913 O\n0.371773 0.471855 0.273087 O\n0.628227 0.028145 0.773087 O\n0.871773 0.528145 0.726913 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 2.099565575061135,
"density_atomic": 0.05744554539367182,
"volume": 417.78696390693216,
"volume_molar": 10.483216268085771,
"formula_full": "Mg8 Cl4 O12",
"formula_reduced": "Mg2ClO3",
"formula_anonymous": "AB2C3",
"energy": -120.7614274,
"energy_per_atom": -5.031726141666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.7254274,
"band_gap": 0.1624,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.642000Z",
"spacegroup": 62
},
{
"id": "mp-1234200",
"created_at": "2022-09-04T14:42:44.025721Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.956616 0.275268 -2.350791\n0.671115 0.110909 -9.292520\n0.184562 -12.322113 -2.574717\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.474979 0.374683 0.184557 Mg\n0.731412 0.997893 0.327912 Fe\n0.274426 0.020939 0.656024 Fe\n0.023849 0.990021 0.120807 Fe\n0.987716 0.004564 0.874229 Fe\n0.633727 0.087685 0.062093 Fe\n0.386944 0.912994 0.931164 Fe\n0.885137 0.187040 0.493716 Sb\n0.080654 0.838860 0.501403 Sb\n0.276241 0.108659 0.261495 Sb\n0.716615 0.864642 0.743291 Sb\n0.545419 0.207916 0.772430 Sb\n0.479270 0.776944 0.235978 Sb\n0.223559 0.240720 0.992170 Sb\n0.786010 0.746381 0.017088 Sb\n0.820833 0.337688 0.187875 Sb\n0.153915 0.695383 0.791618 Sb\n0.744764 0.366283 0.929902 I\n0.249580 0.626353 0.070573 I\n0.882148 0.695762 0.306673 I\n0.123372 0.308305 0.697344 I\n0.483679 0.289142 0.424465 I\n0.447817 0.719474 0.595503 I\n0.171457 0.041074 0.973418 O\n0.852805 0.942624 0.016767 O\n0.845061 0.983911 0.469536 O\n0.120440 0.039431 0.529146 O\n0.797685 0.111725 0.181491 O\n0.207568 0.892233 0.803745 O\n0.467788 0.128478 0.923723 O\n0.558559 0.861398 0.088140 O\n0.772497 0.058408 0.779331 O\n0.243981 0.911490 0.220583 O\n0.489371 0.034722 0.715505 O\n0.513890 0.955760 0.293395 O\n0.105167 0.185794 0.132165 O\n0.933385 0.769414 0.860511 O\n0.018398 0.776667 0.652934 O\n0.928757 0.250065 0.341034 O\n0.615536 0.808724 0.891203 O\n0.406528 0.206895 0.126148 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Sb",
"I",
"O"
],
"chemical_system": "Fe-I-Mg-O-Sb",
"density": 4.675292429453351,
"density_atomic": 0.043952557897356526,
"volume": 932.8239802504395,
"volume_molar": 13.701456861881967,
"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
"energy": -250.57556076,
"energy_per_atom": -6.111599042926829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.39956076,
"band_gap": 0.7743000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.481000Z",
"spacegroup": 1
},
{
"id": "mp-759712",
"created_at": "2022-09-04T14:42:42.319415Z",
"structure_string": "Li8 Mn8 P8 O32 F8\n1.0\n-5.110961 0.000000 0.000000\n0.078381 12.877239 0.000000\n-0.009444 -6.368595 -11.384210\nLi Mn P O F\n8 8 8 32 8\ndirect\n0.792237 0.329393 0.171151 Li\n0.724583 0.826770 0.668276 Li\n0.251353 0.928000 0.844113 Li\n0.737779 0.820881 0.414394 Li\n0.244763 0.661259 0.081132 Li\n0.742518 0.835378 0.163597 Li\n0.262427 0.183377 0.589721 Li\n0.756415 0.569234 0.676817 Li\n0.282121 0.182716 0.119043 Mn\n0.228123 0.675133 0.604564 Mn\n0.788143 0.602768 0.179430 Mn\n0.289876 0.898640 0.322192 Mn\n0.697599 0.118840 0.687903 Mn\n0.209719 0.388394 0.818300 Mn\n0.786836 0.319102 0.386536 Mn\n0.716877 0.821403 0.895768 Mn\n0.733156 0.585450 0.423562 P\n0.278897 0.416799 0.079311 P\n0.764249 0.083145 0.925500 P\n0.228103 0.917178 0.577510 P\n0.776926 0.083417 0.425482 P\n0.230359 0.913906 0.077314 P\n0.725835 0.580369 0.924069 P\n0.263614 0.418592 0.574685 P\n0.618098 0.169067 0.039740 O\n0.175687 0.330613 0.121439 O\n0.847150 0.458709 0.362991 O\n0.444716 0.591211 0.453690 O\n0.882166 0.669335 0.542120 O\n0.572119 0.444291 0.108918 O\n0.131647 0.538227 0.149196 O\n0.788801 0.643607 0.345329 O\n0.320947 0.836886 0.630109 O\n0.630631 0.955156 0.868742 O\n0.052655 0.070727 0.949909 O\n0.339578 0.860175 0.449973 O\n0.926428 0.926375 0.580271 O\n0.846064 0.648837 0.051919 O\n0.358269 0.039032 0.653986 O\n0.725345 0.125665 0.836220 O\n0.326786 0.858044 0.154422 O\n0.640565 0.960083 0.342056 O\n0.206913 0.360430 0.949124 O\n0.069503 0.056792 0.430057 O\n0.644586 0.132743 0.547281 O\n0.931948 0.894728 0.059635 O\n0.326360 0.042759 0.136526 O\n0.717378 0.166448 0.376820 O\n0.211372 0.368019 0.658717 O\n0.872982 0.464828 0.849636 O\n0.433403 0.558041 0.932442 O\n0.123006 0.335057 0.458767 O\n0.557310 0.428254 0.555162 O\n0.133274 0.545375 0.632454 O\n0.771969 0.659392 0.865199 O\n0.362822 0.838181 0.955524 O\n0.511624 0.287815 0.275206 F\n0.997413 0.800141 0.780404 F\n0.504052 0.713380 0.219669 F\n0.988746 0.797111 0.271883 F\n0.006041 0.207594 0.713564 F\n0.494025 0.282161 0.760419 F\n0.985251 0.218583 0.215681 F\n0.524942 0.710456 0.711448 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.117814676126121,
"density_atomic": 0.08541846295512265,
"volume": 749.2525361130001,
"volume_molar": 7.050162870717922,
"formula_full": "Li8 Mn8 P8 O32 F8",
"formula_reduced": "LiMnPO4F",
"formula_anonymous": "ABCDE4",
"energy": -471.73418936,
"energy_per_atom": -7.37084670875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.71018936,
"band_gap": 0.4986000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9930508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.687000Z",
"spacegroup": 1
},
{
"id": "mp-626885",
"created_at": "2022-09-04T14:42:42.374703Z",
"structure_string": "U2 H4 O8\n1.0\n2.070974 -5.203386 0.000000\n2.070974 5.203386 0.000000\n0.000000 0.000000 7.175592\nU H O\n2 4 8\ndirect\n0.243098 0.756902 0.497798 U\n0.756902 0.243098 0.997798 U\n0.572782 0.427218 0.633154 H\n0.427218 0.572782 0.133154 H\n0.911037 0.088963 0.362436 H\n0.088963 0.911037 0.862436 H\n0.083523 0.916477 0.395907 O\n0.402886 0.597114 0.601123 O\n0.916477 0.083523 0.895907 O\n0.597114 0.402886 0.101123 O\n0.815648 0.184352 0.352334 O\n0.668502 0.331498 0.639017 O\n0.184352 0.815648 0.852334 O\n0.331498 0.668502 0.139017 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"U",
"H",
"O"
],
"chemical_system": "H-O-U",
"density": 6.52927269817654,
"density_atomic": 0.09052730931270024,
"volume": 154.64946551809106,
"volume_molar": 6.652291784347934,
"formula_full": "U2 H4 O8",
"formula_reduced": "U(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -111.24380496,
"energy_per_atom": -7.945986068571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.74780496,
"band_gap": 1.9110000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.603000Z",
"spacegroup": 36
},
{
"id": "mp-1021972",
"created_at": "2022-09-04T14:42:42.454224Z",
"structure_string": "Mg12 Ni2 Bi2\n1.0\n4.908880 0.000000 0.000000\n0.000000 6.234206 0.000000\n0.000000 0.000000 11.258175\nMg Ni Bi\n12 2 2\ndirect\n0.000000 0.238203 0.070441 Mg\n0.000000 0.761797 0.070441 Mg\n0.000000 0.000000 0.329313 Mg\n0.500000 0.735665 0.408751 Mg\n0.500000 0.264335 0.408751 Mg\n0.500000 0.000000 0.168431 Mg\n0.000000 0.738203 0.570441 Mg\n0.000000 0.261797 0.570441 Mg\n0.000000 0.500000 0.829313 Mg\n0.500000 0.235665 0.908751 Mg\n0.500000 0.764335 0.908751 Mg\n0.500000 0.500000 0.668431 Mg\n0.000000 0.500000 0.374141 Ni\n0.000000 0.000000 0.874141 Ni\n0.500000 0.500000 0.169732 Bi\n0.500000 0.000000 0.669732 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Bi"
],
"chemical_system": "Bi-Mg-Ni",
"density": 3.985905871344565,
"density_atomic": 0.04643959493797655,
"volume": 344.53358220219536,
"volume_molar": 12.96768580355407,
"formula_full": "Mg12 Ni2 Bi2",
"formula_reduced": "Mg6NiBi",
"formula_anonymous": "ABC6",
"energy": -38.45814019,
"energy_per_atom": -2.403633761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.45814019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.742000Z",
"spacegroup": 38
},
{
"id": "mp-1188940",
"created_at": "2022-09-04T14:42:42.596602Z",
"structure_string": "Ge4 N4 Cl12\n1.0\n8.590112 0.000000 0.000000\n0.000000 8.552563 0.000000\n0.000000 0.000000 9.615191\nGe N Cl\n4 4 12\ndirect\n0.734341 0.250000 0.359408 Ge\n0.234341 0.250000 0.140592 Ge\n0.265659 0.750000 0.640592 Ge\n0.765659 0.750000 0.859408 Ge\n0.503072 0.250000 0.762215 N\n0.003072 0.250000 0.737785 N\n0.496928 0.750000 0.237785 N\n0.996928 0.750000 0.262215 N\n0.752991 0.044369 0.490436 Cl\n0.252991 0.455631 0.009564 Cl\n0.247009 0.544369 0.509564 Cl\n0.747009 0.955631 0.990436 Cl\n0.247009 0.955631 0.509564 Cl\n0.747009 0.544369 0.990436 Cl\n0.752991 0.455631 0.490436 Cl\n0.252991 0.044369 0.009564 Cl\n0.970460 0.250000 0.232405 Cl\n0.470460 0.250000 0.267595 Cl\n0.029540 0.750000 0.767595 Cl\n0.529540 0.750000 0.732405 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ge",
"N",
"Cl"
],
"chemical_system": "Cl-Ge-N",
"density": 1.8147892581434253,
"density_atomic": 0.028312418664455205,
"volume": 706.4037953461383,
"volume_molar": 21.27031544486339,
"formula_full": "Ge4 N4 Cl12",
"formula_reduced": "GeNCl3",
"formula_anonymous": "ABC3",
"energy": -72.46088716999999,
"energy_per_atom": -3.6230443584999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.09288717,
"band_gap": 1.1093,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.535000Z",
"spacegroup": 62
}
]
}