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_gap_direct&page=12128",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12126",
"results": [
{
"id": "mp-758472",
"created_at": "2022-09-04T14:44:08.090412Z",
"structure_string": "Li4 Mn4 C4 O16\n1.0\n3.369355 0.000005 -0.235883\n0.000014 9.184517 -0.000021\n-0.712073 -0.000023 9.586708\nLi Mn C O\n4 4 4 16\ndirect\n0.202721 0.320132 0.911804 Li\n0.202697 0.179865 0.411806 Li\n0.797285 0.820132 0.588201 Li\n0.797293 0.679863 0.088193 Li\n0.224266 0.564486 0.389641 Mn\n0.775724 0.064482 0.110356 Mn\n0.224285 0.935514 0.889641 Mn\n0.775698 0.435521 0.610365 Mn\n0.207056 0.632032 0.842204 C\n0.207046 0.867972 0.342212 C\n0.792946 0.132031 0.657797 C\n0.792963 0.367967 0.157788 C\n0.187369 0.508999 0.771551 O\n0.187358 0.991005 0.271558 O\n0.812641 0.008999 0.728450 O\n0.812630 0.490998 0.228443 O\n0.271194 0.110492 0.996478 O\n0.271168 0.389511 0.496484 O\n0.728800 0.610495 0.503519 O\n0.728839 0.889506 0.003512 O\n0.190006 0.754983 0.770968 O\n0.189994 0.745019 0.270975 O\n0.809973 0.254985 0.729033 O\n0.810029 0.245014 0.229023 O\n0.247859 0.632016 0.974922 O\n0.247853 0.867988 0.474930 O\n0.752149 0.132013 0.525080 O\n0.752157 0.367982 0.025069 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.1033098265501273,
"density_atomic": 0.09487453705547884,
"volume": 295.12660476674284,
"volume_molar": 6.347478414022186,
"formula_full": "Li4 Mn4 C4 O16",
"formula_reduced": "LiMnCO4",
"formula_anonymous": "ABCD4",
"energy": -217.8656592,
"energy_per_atom": -7.780916400000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.2016592,
"band_gap": 0.7424999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.868000Z",
"spacegroup": 14
},
{
"id": "mp-554137",
"created_at": "2022-09-04T14:44:00.308746Z",
"structure_string": "Mg8 Si8 O24\n1.0\n9.061406 0.000000 0.000000\n0.000000 5.263346 0.000000\n0.000000 1.532054 9.254542\nMg Si O\n8 8 24\ndirect\n0.156069 0.414785 0.280741 Mg\n0.343931 0.914785 0.280741 Mg\n0.491322 0.579424 0.767566 Mg\n0.843931 0.585215 0.719259 Mg\n0.656069 0.085215 0.719259 Mg\n0.508678 0.420576 0.232434 Mg\n0.991322 0.920576 0.232434 Mg\n0.008678 0.079424 0.767566 Mg\n0.666090 0.823517 0.430968 Si\n0.713294 0.805088 0.981260 Si\n0.333910 0.176483 0.569032 Si\n0.213294 0.694912 0.018740 Si\n0.786706 0.305088 0.981260 Si\n0.286706 0.194912 0.018740 Si\n0.833910 0.323517 0.430968 Si\n0.166090 0.676483 0.569032 Si\n0.669541 0.359422 0.846405 O\n0.342817 0.223500 0.392478 O\n0.556036 0.832474 0.898054 O\n0.188248 0.350468 0.617552 O\n0.330459 0.640578 0.153595 O\n0.842817 0.276500 0.607522 O\n0.028807 0.776459 0.652229 O\n0.943964 0.332474 0.898054 O\n0.471193 0.276459 0.652229 O\n0.688248 0.149532 0.382448 O\n0.267660 0.481884 0.912843 O\n0.830459 0.859422 0.846405 O\n0.311752 0.850468 0.617552 O\n0.811752 0.649532 0.382448 O\n0.732340 0.518116 0.087157 O\n0.971193 0.223541 0.347771 O\n0.657183 0.776500 0.607522 O\n0.157183 0.723500 0.392478 O\n0.056036 0.667526 0.101946 O\n0.169541 0.140578 0.153595 O\n0.767660 0.018116 0.087157 O\n0.232340 0.981884 0.912843 O\n0.528807 0.723541 0.347771 O\n0.443964 0.167526 0.101946 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0214226042967463,
"density_atomic": 0.09062490212946644,
"volume": 441.3797870132442,
"volume_molar": 6.645128015031442,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -300.09758087,
"energy_per_atom": -7.50243952175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.60958087,
"band_gap": 3.7886,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.480000Z",
"spacegroup": 14
},
{
"id": "mp-1201562",
"created_at": "2022-09-04T14:43:58.059853Z",
"structure_string": "Ni4 C56 S8 N8 O12\n1.0\n11.481541 0.000000 0.000000\n0.000000 10.983150 0.000000\n0.000000 9.242085 11.382111\nNi C S N O\n4 56 8 8 12\ndirect\n0.554334 0.362868 0.120273 Ni\n0.945666 0.362868 0.620273 Ni\n0.445666 0.637132 0.879727 Ni\n0.054334 0.637132 0.379727 Ni\n0.815593 0.309597 0.181418 C\n0.684407 0.309597 0.681418 C\n0.184407 0.690403 0.818582 C\n0.315593 0.690403 0.318582 C\n0.926437 0.223719 0.251132 C\n0.573563 0.223719 0.751132 C\n0.073563 0.776281 0.748868 C\n0.426437 0.776281 0.248868 C\n0.905582 0.080714 0.347849 C\n0.594418 0.080714 0.847849 C\n0.094418 0.919286 0.652151 C\n0.405582 0.919286 0.152151 C\n0.799760 0.009901 0.387842 C\n0.700240 0.009901 0.887842 C\n0.200240 0.990099 0.612158 C\n0.299760 0.990099 0.112158 C\n0.756548 0.862500 0.485365 C\n0.743452 0.862500 0.985365 C\n0.243452 0.137500 0.514635 C\n0.256548 0.137500 0.014635 C\n0.655298 0.811466 0.512590 C\n0.844702 0.811466 0.012590 C\n0.344702 0.188534 0.487410 C\n0.155298 0.188534 0.987410 C\n0.549168 0.885118 0.455495 C\n0.950832 0.885118 0.955495 C\n0.450832 0.114882 0.544505 C\n0.049168 0.114882 0.044505 C\n0.434102 0.846687 0.476651 C\n0.065898 0.846687 0.976651 C\n0.565898 0.153313 0.523349 C\n0.934102 0.153313 0.023349 C\n0.346389 0.934390 0.408611 C\n0.153611 0.934390 0.908611 C\n0.653611 0.065610 0.591389 C\n0.846389 0.065610 0.091389 C\n0.385827 0.096890 0.299375 C\n0.114173 0.096890 0.799375 C\n0.614173 0.903110 0.700625 C\n0.885827 0.903110 0.200625 C\n0.581142 0.048052 0.345857 C\n0.918858 0.048052 0.845857 C\n0.418858 0.951948 0.654143 C\n0.081142 0.951948 0.154143 C\n0.693707 0.103611 0.314603 C\n0.806293 0.103611 0.814603 C\n0.306293 0.896389 0.685397 C\n0.193707 0.896389 0.185397 C\n0.926393 0.373747 0.147262 C\n0.573607 0.373747 0.647262 C\n0.073607 0.626253 0.852738 C\n0.426393 0.626253 0.352738 C\n0.270831 0.046076 0.324060 C\n0.229169 0.046076 0.824060 C\n0.729169 0.953924 0.675940 C\n0.770831 0.953924 0.175940 C\n0.542323 0.507529 0.190749 S\n0.957677 0.507529 0.690749 S\n0.457677 0.492471 0.809251 S\n0.042323 0.492471 0.309251 S\n0.403435 0.591249 0.082084 S\n0.096565 0.591249 0.582084 S\n0.596565 0.408751 0.917916 S\n0.903435 0.408751 0.417916 S\n0.713352 0.256111 0.208262 N\n0.786648 0.256111 0.708262 N\n0.286648 0.743889 0.791738 N\n0.213352 0.743889 0.291738 N\n0.488784 0.147692 0.272696 N\n0.011216 0.147692 0.772696 N\n0.511216 0.852308 0.727304 N\n0.988784 0.852308 0.227304 N\n0.436298 0.738244 0.962328 O\n0.063702 0.738244 0.462328 O\n0.563702 0.261756 0.037672 O\n0.936298 0.261756 0.537672 O\n0.388405 0.470109 0.059797 O\n0.111595 0.470109 0.559797 O\n0.611595 0.529891 0.940203 O\n0.888405 0.529891 0.440203 O\n0.300647 0.607030 0.130813 O\n0.199353 0.607030 0.630813 O\n0.699353 0.392970 0.869187 O\n0.800647 0.392970 0.369187 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ni",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-Ni-O-S",
"density": 1.6982720145775776,
"density_atomic": 0.06131020378227209,
"volume": 1435.323886909756,
"volume_molar": 9.822411912682812,
"formula_full": "Ni4 C56 S8 N8 O12",
"formula_reduced": "NiC14S2N2O3",
"formula_anonymous": "AB2C2D3E14",
"energy": -641.1202388,
"energy_per_atom": -7.28545725909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.8242388,
"band_gap": 0.4472,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.007359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.564000Z",
"spacegroup": 14
},
{
"id": "mp-554665",
"created_at": "2022-09-04T14:43:58.612865Z",
"structure_string": "Si8 O16\n1.0\n8.233705 0.000000 0.000000\n0.000000 8.233705 0.000000\n0.000000 0.000000 5.560957\nSi O\n8 16\ndirect\n0.313812 0.931195 0.500000 Si\n0.686188 0.931195 0.000000 Si\n0.686188 0.068805 0.500000 Si\n0.931195 0.686188 0.000000 Si\n0.931195 0.313812 0.500000 Si\n0.313812 0.068805 0.000000 Si\n0.068805 0.313812 0.000000 Si\n0.068805 0.686188 0.500000 Si\n0.265964 0.734036 0.500000 O\n0.734036 0.734036 0.000000 O\n0.236436 0.000000 0.250000 O\n0.734036 0.265964 0.500000 O\n0.265964 0.265964 0.000000 O\n0.236436 0.000000 0.750000 O\n0.000000 0.236436 0.750000 O\n0.000000 0.763564 0.750000 O\n0.000000 0.763564 0.250000 O\n0.000000 0.500000 0.500000 O\n0.763564 0.000000 0.750000 O\n0.000000 0.236436 0.250000 O\n0.500000 0.000000 0.000000 O\n0.763564 0.000000 0.250000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1171905537756097,
"density_atomic": 0.06366065445541617,
"volume": 376.9989517906709,
"volume_molar": 9.459753141899474,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -196.19985333,
"energy_per_atom": -8.17499388875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.20785333,
"band_gap": 4.8029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.526000Z",
"spacegroup": 132
},
{
"id": "mp-1202107",
"created_at": "2022-09-04T14:43:58.621398Z",
"structure_string": "Hg4 C32 N8 Cl16\n1.0\n13.826698 0.000000 0.000000\n0.000000 9.122240 0.000000\n0.000000 0.059330 13.035591\nHg C N Cl\n4 32 8 16\ndirect\n0.113647 0.207498 0.692970 Hg\n0.613647 0.792502 0.807030 Hg\n0.886353 0.792502 0.307030 Hg\n0.386353 0.207498 0.192970 Hg\n0.369716 0.118389 0.788400 C\n0.869716 0.881611 0.711600 C\n0.630284 0.881611 0.211600 C\n0.130284 0.118389 0.288400 C\n0.458307 0.459374 0.493599 C\n0.958307 0.540626 0.006401 C\n0.541693 0.540626 0.506401 C\n0.041693 0.459374 0.993599 C\n0.405677 0.271859 0.634670 C\n0.905677 0.728141 0.865330 C\n0.594323 0.728141 0.365330 C\n0.094323 0.271859 0.134670 C\n0.427393 0.354889 0.564662 C\n0.927393 0.645111 0.935338 C\n0.572607 0.645111 0.435338 C\n0.072607 0.354889 0.064662 C\n0.683255 0.271874 0.975583 C\n0.183255 0.728126 0.524417 C\n0.316745 0.728126 0.024417 C\n0.816745 0.271874 0.475583 C\n0.673332 0.286488 0.866459 C\n0.173332 0.713512 0.633541 C\n0.326668 0.713512 0.133541 C\n0.826668 0.286488 0.366459 C\n0.601535 0.298625 0.147184 C\n0.101535 0.701375 0.352816 C\n0.398465 0.701375 0.852816 C\n0.898465 0.298625 0.647184 C\n0.758045 0.232777 0.916196 C\n0.258045 0.767223 0.583804 C\n0.241955 0.767223 0.083804 C\n0.741955 0.232777 0.416196 C\n0.384314 0.190145 0.712873 N\n0.884314 0.809855 0.787127 N\n0.615686 0.809855 0.287127 N\n0.115686 0.190145 0.212873 N\n0.642024 0.288121 0.067102 N\n0.142024 0.711879 0.432898 N\n0.357976 0.711879 0.932898 N\n0.857976 0.288121 0.567102 N\n0.134445 0.330031 0.540300 Cl\n0.634445 0.669969 0.959700 Cl\n0.865555 0.669969 0.459700 Cl\n0.365555 0.330031 0.040300 Cl\n0.870099 0.168994 0.904556 Cl\n0.370099 0.831006 0.595444 Cl\n0.129901 0.831006 0.095444 Cl\n0.629901 0.168994 0.404556 Cl\n0.115420 0.051130 0.831712 Cl\n0.615420 0.948870 0.668288 Cl\n0.884580 0.948870 0.168288 Cl\n0.384580 0.051130 0.331712 Cl\n0.112795 0.492316 0.886672 Cl\n0.612795 0.507684 0.613328 Cl\n0.887205 0.507684 0.113328 Cl\n0.387205 0.492316 0.386672 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 1.8845643477958918,
"density_atomic": 0.03649224260278048,
"volume": 1644.1850574409032,
"volume_molar": 16.502523085663007,
"formula_full": "Hg4 C32 N8 Cl16",
"formula_reduced": "HgC8(NCl2)2",
"formula_anonymous": "AB2C4D8",
"energy": -364.84584281,
"energy_per_atom": -6.080764046833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.13384281,
"band_gap": 1.9371,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.845000Z",
"spacegroup": 14
},
{
"id": "mp-672706",
"created_at": "2022-09-04T14:44:11.762668Z",
"structure_string": "Sb8 Se12\n1.0\n3.808355 0.000000 0.000000\n0.000000 12.823029 0.000000\n0.000000 0.000000 15.055699\nSb Se\n8 12\ndirect\n0.250000 0.014885 0.738589 Sb\n0.250000 0.514885 0.761411 Sb\n0.750000 0.985115 0.261411 Sb\n0.750000 0.485115 0.238589 Sb\n0.250000 0.687134 0.557274 Sb\n0.750000 0.312866 0.442726 Sb\n0.750000 0.812866 0.057274 Sb\n0.250000 0.187134 0.942726 Sb\n0.250000 0.178938 0.482634 Se\n0.250000 0.212153 0.769967 Se\n0.750000 0.787847 0.230033 Se\n0.750000 0.821062 0.517366 Se\n0.250000 0.712153 0.730033 Se\n0.750000 0.287847 0.269967 Se\n0.250000 0.039703 0.148276 Se\n0.750000 0.321062 0.982634 Se\n0.250000 0.539703 0.351724 Se\n0.250000 0.678938 0.017366 Se\n0.750000 0.460297 0.648276 Se\n0.750000 0.960297 0.851724 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sb",
"Se"
],
"chemical_system": "Sb-Se",
"density": 4.339933896914323,
"density_atomic": 0.027202011683331927,
"volume": 735.2397400908047,
"volume_molar": 22.13858603586321,
"formula_full": "Sb8 Se12",
"formula_reduced": "Sb2Se3",
"formula_anonymous": "A2B3",
"energy": -83.85605989,
"energy_per_atom": -4.1928029945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.19205989,
"band_gap": 0.3818999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.553000Z",
"spacegroup": 62
},
{
"id": "mp-562442",
"created_at": "2022-09-04T14:44:00.398070Z",
"structure_string": "Cs8 Se4 O16\n1.0\n6.574300 0.000000 0.000000\n0.000000 8.549402 0.000000\n0.000000 0.000000 11.531841\nCs Se O\n8 4 16\ndirect\n0.750000 0.676464 0.410852 Cs\n0.750000 0.490471 0.795655 Cs\n0.250000 0.509529 0.204345 Cs\n0.250000 0.009529 0.295655 Cs\n0.750000 0.990471 0.704345 Cs\n0.250000 0.323536 0.589148 Cs\n0.750000 0.176464 0.089148 Cs\n0.250000 0.823536 0.910852 Cs\n0.250000 0.765599 0.580557 Se\n0.750000 0.234401 0.419443 Se\n0.750000 0.734401 0.080557 Se\n0.250000 0.265599 0.919443 Se\n0.750000 0.038629 0.417312 O\n0.041052 0.197685 0.851812 O\n0.458948 0.697685 0.648188 O\n0.250000 0.198705 0.056971 O\n0.750000 0.538629 0.082688 O\n0.958948 0.302315 0.351812 O\n0.541052 0.302315 0.351812 O\n0.541052 0.802315 0.148188 O\n0.750000 0.801295 0.943029 O\n0.041052 0.697685 0.648188 O\n0.458948 0.197685 0.851812 O\n0.250000 0.698705 0.443029 O\n0.250000 0.461371 0.917312 O\n0.750000 0.301295 0.556971 O\n0.958948 0.802315 0.148188 O\n0.250000 0.961371 0.582688 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Se",
"O"
],
"chemical_system": "Cs-O-Se",
"density": 4.188925263398897,
"density_atomic": 0.04319904332271633,
"volume": 648.1625019060579,
"volume_molar": 13.940449363685888,
"formula_full": "Cs8 Se4 O16",
"formula_reduced": "Cs2SeO4",
"formula_anonymous": "AB2C4",
"energy": -150.93080668,
"energy_per_atom": -5.390385952857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.93880668,
"band_gap": 3.8216,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.815000Z",
"spacegroup": 62
},
{
"id": "mp-1182832",
"created_at": "2022-09-04T14:43:58.671240Z",
"structure_string": "Eu6 Ge10\n1.0\n8.969549 -12.237462 0.000000\n8.969549 12.237462 0.000000\n0.000000 0.000000 25.796110\nEu Ge\n6 10\ndirect\n0.796070 0.203930 0.000000 Eu\n0.655160 0.655160 0.250000 Eu\n0.796070 0.203930 0.500000 Eu\n0.203930 0.796070 0.000000 Eu\n0.203930 0.796070 0.500000 Eu\n0.344840 0.344840 0.750000 Eu\n0.512478 0.908512 0.750000 Ge\n0.091488 0.487522 0.250000 Ge\n0.044203 0.044203 0.250000 Ge\n0.908512 0.512478 0.750000 Ge\n0.307684 0.307684 0.053948 Ge\n0.487522 0.091488 0.250000 Ge\n0.307684 0.307684 0.446052 Ge\n0.955797 0.955797 0.750000 Ge\n0.692316 0.692316 0.553948 Ge\n0.692316 0.692316 0.946052 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Eu",
"Ge"
],
"chemical_system": "Eu-Ge",
"density": 0.48035863112283134,
"density_atomic": 0.002825360074719121,
"volume": 5662.995008376274,
"volume_molar": 213.14595664762064,
"formula_full": "Eu6 Ge10",
"formula_reduced": "Eu3Ge5",
"formula_anonymous": "A3B5",
"energy": -59.08400714,
"energy_per_atom": -3.69275044625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.08400714,
"band_gap": 0.0097999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 65.5938935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.523000Z",
"spacegroup": 63
},
{
"id": "mp-1233059",
"created_at": "2022-09-04T14:44:00.407122Z",
"structure_string": "La4 Mg1 Ni3 W1 O12\n1.0\n-3.893207 -3.852212 0.000000\n0.000000 0.000000 -8.973631\n3.990260 -3.946277 0.000000\nLa Mg Ni W O\n4 1 3 1 12\ndirect\n0.500000 0.193283 0.000000 La\n0.000000 0.706209 0.500000 La\n0.500000 0.806717 0.000000 La\n0.000000 0.293791 0.500000 La\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 W\n0.000000 0.246309 0.000000 O\n0.500000 0.765018 0.500000 O\n0.248656 0.500000 0.254443 O\n0.685290 0.000000 0.823873 O\n0.245177 0.500000 0.741833 O\n0.799068 0.000000 0.299132 O\n0.000000 0.753691 0.000000 O\n0.500000 0.234982 0.500000 O\n0.751344 0.500000 0.745557 O\n0.314710 0.000000 0.176127 O\n0.754823 0.500000 0.258167 O\n0.200932 0.000000 0.700868 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ni",
"W",
"O"
],
"chemical_system": "La-Mg-Ni-O-W",
"density": 6.814478962104502,
"density_atomic": 0.07614087446103326,
"volume": 275.8045550257924,
"volume_molar": 7.90920882197375,
"formula_full": "La4 Mg1 Ni3 W1 O12",
"formula_reduced": "La4MgNi3WO12",
"formula_anonymous": "ABC3D4E12",
"energy": -161.82262005,
"energy_per_atom": -7.705839050000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.51762005,
"band_gap": 1.0431999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9935094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.843000Z",
"spacegroup": 10
},
{
"id": "mp-1274672",
"created_at": "2022-09-04T14:44:11.195555Z",
"structure_string": "Fe4 H4 O8\n1.0\n0.000014 0.000048 3.078181\n-5.318129 5.385054 1.539125\n-5.257144 -5.323889 -1.539191\nFe H O\n4 4 8\ndirect\n0.355327 0.495365 0.206119 Fe\n0.148545 0.204750 0.501873 Fe\n0.644638 0.504684 0.793867 Fe\n0.851486 0.795218 0.498133 Fe\n0.908558 0.243918 0.060945 H\n0.091414 0.756086 0.939020 H\n0.846241 0.066432 0.758940 H\n0.153728 0.933556 0.241003 H\n0.837466 0.371062 0.046315 O\n0.162500 0.628936 0.953628 O\n0.788553 0.052768 0.629952 O\n0.211498 0.947211 0.370125 O\n0.463606 0.710456 0.637569 O\n0.536448 0.289510 0.362477 O\n0.836078 0.628299 0.300440 O\n0.163914 0.371750 0.699595 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.3860153976510174,
"density_atomic": 0.09179814080052238,
"volume": 174.29546895473672,
"volume_molar": 6.5601990492227165,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.71539818,
"energy_per_atom": -6.91971238625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.19539818,
"band_gap": 2.0566000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.196000Z",
"spacegroup": 12
},
{
"id": "mp-1521018",
"created_at": "2022-09-04T14:44:10.398576Z",
"structure_string": "Nd4 Eu8 Nb4 O24\n1.0\n8.498123 0.000000 0.000000\n0.000000 8.498123 0.000000\n0.000000 0.000000 8.498123\nNd Eu Nb O\n4 8 4 24\ndirect\n0.250000 0.250000 0.250000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.250000 0.750000 Nd\n0.750000 0.750000 0.250000 Nd\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.209957 0.298775 0.518098 O\n0.209957 0.701225 0.481902 O\n0.790043 0.298775 0.481902 O\n0.790043 0.701225 0.518098 O\n0.298775 0.518098 0.209957 O\n0.701225 0.481902 0.209957 O\n0.298775 0.481902 0.790043 O\n0.701225 0.518098 0.790043 O\n0.518098 0.209957 0.298775 O\n0.481902 0.209957 0.701225 O\n0.481902 0.790043 0.298775 O\n0.518098 0.790043 0.701225 O\n0.290043 0.201225 0.981902 O\n0.290043 0.798775 0.018098 O\n0.709957 0.201225 0.018098 O\n0.709957 0.798775 0.981902 O\n0.201225 0.981902 0.290043 O\n0.798775 0.018098 0.290043 O\n0.201225 0.018098 0.709957 O\n0.798775 0.981902 0.709957 O\n0.981902 0.290043 0.201225 O\n0.018098 0.290043 0.798775 O\n0.018098 0.709957 0.201225 O\n0.981902 0.709957 0.798775 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nd",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-Nd-O",
"density": 6.894917915927012,
"density_atomic": 0.06517648773615392,
"volume": 613.7182500831765,
"volume_molar": 9.239744222454428,
"formula_full": "Nd4 Eu8 Nb4 O24",
"formula_reduced": "NdEu2NbO6",
"formula_anonymous": "ABC2D6",
"energy": -393.32428681,
"energy_per_atom": -9.833107170249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.8362868100001,
"band_gap": 0.0770999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9997557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.827000Z",
"spacegroup": 201
},
{
"id": "mp-644497",
"created_at": "2022-09-04T14:43:59.860274Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n3.294399 -4.473655 0.000000\n3.294399 4.473655 0.000000\n0.000000 0.000000 3.784210\nBa Ti O\n1 1 3\ndirect\n0.644134 0.644134 0.000000 Ba\n0.105801 0.105801 0.500000 Ti\n0.382081 0.382081 0.500000 O\n0.788963 0.099021 0.500000 O\n0.099021 0.788963 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 3.4715162776032877,
"density_atomic": 0.044825598115166135,
"volume": 111.54340845946945,
"volume_molar": 13.434602131861993,
"formula_full": "Ba1 Ti1 O3",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -38.54837687,
"energy_per_atom": -7.709675374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.48737687,
"band_gap": 0.3157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.165000Z",
"spacegroup": 38
}
]
}