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_uncorrected&page=10153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10151",
"results": [
{
"id": "mp-1522708",
"created_at": "2022-09-04T14:39:22.709385Z",
"structure_string": "Sm4 Eu4 Fe8 O24\n1.0\n7.869679 0.000000 0.000000\n-0.000000 7.869679 0.000000\n0.000000 0.000000 7.869794\nSm Eu Fe O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 -0.000000 Sm\n-0.000000 0.500000 -0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.000000 -0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n-0.000000 0.500000 0.500000 Eu\n0.250743 0.749257 0.750000 Fe\n0.749257 0.749257 0.750000 Fe\n0.250743 0.749257 0.250000 Fe\n0.749257 0.749257 0.250000 Fe\n0.250743 0.250743 0.750000 Fe\n0.749257 0.250743 0.750000 Fe\n0.250743 0.250743 0.250000 Fe\n0.749257 0.250743 0.250000 Fe\n0.500000 0.744140 0.747854 O\n-0.000000 0.743760 0.753549 O\n0.500000 0.744140 0.252146 O\n-0.000000 0.743760 0.246451 O\n0.500000 0.255860 0.747854 O\n-0.000000 0.256240 0.753549 O\n0.500000 0.255860 0.252146 O\n-0.000000 0.256240 0.246451 O\n0.256240 0.000000 0.746451 O\n0.743760 0.000000 0.746451 O\n0.256240 0.000000 0.253549 O\n0.743760 0.000000 0.253549 O\n0.255860 0.500000 0.752146 O\n0.744140 0.500000 0.752146 O\n0.255860 0.500000 0.247854 O\n0.744140 0.500000 0.247854 O\n0.252033 0.739700 -0.000000 O\n0.747967 0.739700 -0.000000 O\n0.260300 0.747967 0.500000 O\n0.739700 0.747967 0.500000 O\n0.252033 0.260300 -0.000000 O\n0.747967 0.260300 -0.000000 O\n0.260300 0.252033 0.500000 O\n0.739700 0.252033 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sm",
"density": 6.950414742849673,
"density_atomic": 0.08206965178805098,
"volume": 487.39088236053465,
"volume_molar": 7.337841246789352,
"formula_full": "Sm4 Eu4 Fe8 O24",
"formula_reduced": "SmEu(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -344.86748036,
"energy_per_atom": -8.621687009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.33148036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.55716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.587000Z",
"spacegroup": 131
},
{
"id": "mp-683992",
"created_at": "2022-09-04T14:45:06.789375Z",
"structure_string": "Ce28 Ge8 Pd16\n1.0\n8.183905 -0.278074 0.001821\n-3.891277 10.609495 -0.006434\n0.002963 -0.007632 14.425547\nCe Ge Pd\n28 8 16\ndirect\n0.623497 0.006757 0.323519 Ce\n0.638104 0.366690 0.712149 Ce\n0.012258 0.351547 0.431357 Ce\n0.625078 0.653250 0.536757 Ce\n0.105938 0.858447 0.821868 Ce\n0.374639 0.992248 0.677324 Ce\n0.105512 0.358490 0.678388 Ce\n0.013443 0.850920 0.068266 Ce\n0.177038 0.402312 0.049739 Ce\n0.177060 0.902318 0.450067 Ce\n0.625070 0.508475 0.176002 Ce\n0.381422 0.678445 0.686986 Ce\n0.637377 0.866436 0.787911 Ce\n0.375580 0.492598 0.822733 Ce\n0.986792 0.147991 0.930871 Ce\n0.895417 0.642090 0.321869 Ce\n0.617517 0.319663 0.312936 Ce\n0.382958 0.178765 0.812768 Ce\n0.823542 0.098247 0.549902 Ce\n0.894373 0.141173 0.178317 Ce\n0.617210 0.821310 0.186776 Ce\n0.824239 0.598907 0.950257 Ce\n0.360977 0.132270 0.211442 Ce\n0.373426 0.347101 0.464030 Ce\n0.362328 0.633901 0.287932 Ce\n0.987921 0.648225 0.569144 Ce\n0.624978 0.152681 0.963444 Ce\n0.373353 0.847383 0.036567 Ce\n0.931957 0.879704 0.628209 Ge\n0.931474 0.379571 0.871958 Ge\n0.988092 0.924747 0.263255 Ge\n0.011984 0.575080 0.763644 Ge\n0.068399 0.120472 0.371969 Ge\n0.988331 0.425280 0.236618 Ge\n0.068347 0.620877 0.127984 Ge\n0.012203 0.075081 0.736533 Ge\n0.248125 0.344045 0.261760 Pd\n0.221334 0.649495 0.906634 Pd\n0.752073 0.655840 0.738428 Pd\n0.505463 0.629737 0.022737 Pd\n0.752044 0.156106 0.761720 Pd\n0.260430 0.109301 0.020490 Pd\n0.260423 0.609531 0.479532 Pd\n0.739772 0.890482 0.979797 Pd\n0.739834 0.390417 0.520631 Pd\n0.248121 0.844221 0.238162 Pd\n0.505358 0.129295 0.477219 Pd\n0.221189 0.149024 0.593667 Pd\n0.494904 0.870701 0.523031 Pd\n0.495336 0.370727 0.976918 Pd\n0.778876 0.350745 0.093297 Pd\n0.778882 0.850880 0.406483 Pd\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Pd"
],
"chemical_system": "Ce-Ge-Pd",
"density": 8.332894092745377,
"density_atomic": 0.0420399514468846,
"volume": 1236.9186502439097,
"volume_molar": 14.324804270073141,
"formula_full": "Ce28 Ge8 Pd16",
"formula_reduced": "Ce7(GePd2)2",
"formula_anonymous": "A2B4C7",
"energy": -310.36797378,
"energy_per_atom": -5.9686148803846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.36797378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9043487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.684000Z",
"spacegroup": 14
},
{
"id": "mp-1245748",
"created_at": "2022-09-04T14:40:07.251962Z",
"structure_string": "Sr28 Si4 N24\n1.0\n11.611591 0.000000 0.000000\n0.000000 6.600505 0.000000\n0.000000 0.000000 13.745470\nSr Si N\n28 4 24\ndirect\n0.038755 0.739487 0.980586 Sr\n0.461245 0.760513 0.480586 Sr\n0.538755 0.760513 0.019414 Sr\n0.961245 0.739487 0.519414 Sr\n0.961245 0.260513 0.019414 Sr\n0.538755 0.239487 0.519414 Sr\n0.461245 0.239487 0.980586 Sr\n0.038755 0.260513 0.480586 Sr\n0.220953 0.857577 0.624666 Sr\n0.279047 0.642423 0.124666 Sr\n0.720953 0.642423 0.375334 Sr\n0.779047 0.857577 0.875334 Sr\n0.779047 0.142423 0.375334 Sr\n0.720953 0.357577 0.875334 Sr\n0.279047 0.357577 0.624666 Sr\n0.220953 0.142423 0.124666 Sr\n0.293328 0.613277 0.872631 Sr\n0.206672 0.886723 0.372631 Sr\n0.793328 0.886723 0.127369 Sr\n0.706672 0.613277 0.627369 Sr\n0.706672 0.386723 0.127369 Sr\n0.793328 0.113277 0.627369 Sr\n0.206672 0.113277 0.872631 Sr\n0.293328 0.386723 0.372631 Sr\n0.000000 0.441689 0.750000 Sr\n0.500000 0.058311 0.250000 Sr\n0.000000 0.558311 0.250000 Sr\n0.500000 0.941689 0.750000 Sr\n0.000000 0.928881 0.750000 Si\n0.500000 0.571119 0.250000 Si\n0.000000 0.071119 0.250000 Si\n0.500000 0.428881 0.750000 Si\n0.119292 0.769014 0.788953 N\n0.380708 0.730986 0.288953 N\n0.619292 0.730986 0.211047 N\n0.880708 0.769014 0.711047 N\n0.880708 0.230986 0.211047 N\n0.619292 0.269014 0.711047 N\n0.380708 0.269014 0.788953 N\n0.119292 0.230986 0.288953 N\n0.166006 0.593566 0.499934 N\n0.333994 0.906434 0.999934 N\n0.666006 0.906434 0.500066 N\n0.833994 0.593566 0.000066 N\n0.833994 0.406434 0.500066 N\n0.666006 0.093566 0.000066 N\n0.333994 0.093566 0.499934 N\n0.166006 0.406434 0.999934 N\n0.458572 0.586555 0.648640 N\n0.041428 0.913445 0.148640 N\n0.958572 0.913445 0.351360 N\n0.541428 0.586555 0.851360 N\n0.541428 0.413445 0.351360 N\n0.958572 0.086555 0.851360 N\n0.041428 0.086555 0.648640 N\n0.458572 0.413445 0.148640 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Si",
"N"
],
"chemical_system": "N-Si-Sr",
"density": 4.574013939992178,
"density_atomic": 0.05315688682744869,
"volume": 1053.4853213240322,
"volume_molar": 11.328994452869914,
"formula_full": "Sr28 Si4 N24",
"formula_reduced": "Sr7SiN6",
"formula_anonymous": "AB6C7",
"energy": -319.0334073,
"energy_per_atom": -5.697025130357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.3694073,
"band_gap": 1.1562999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0425001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.444000Z",
"spacegroup": 60
},
{
"id": "mp-570583",
"created_at": "2022-09-04T14:45:10.497273Z",
"structure_string": "P16 N12 Cl44\n1.0\n11.530487 0.000000 0.000000\n0.000000 15.220915 0.000000\n0.000000 6.350660 13.889256\nP N Cl\n16 12 44\ndirect\n0.092676 0.916383 0.198569 P\n0.719656 0.877171 0.633251 P\n0.907324 0.416383 0.198569 P\n0.280344 0.122829 0.366749 P\n0.696207 0.127487 0.886642 P\n0.719656 0.622829 0.366749 P\n0.303793 0.627487 0.886642 P\n0.908315 0.509686 0.332223 P\n0.696207 0.372513 0.113358 P\n0.091685 0.009686 0.332223 P\n0.303793 0.872513 0.113358 P\n0.908315 0.990314 0.667777 P\n0.091685 0.490314 0.667777 P\n0.907324 0.083617 0.801431 P\n0.280344 0.377171 0.633251 P\n0.092676 0.583617 0.801431 P\n0.842002 0.902178 0.661184 N\n0.842002 0.597822 0.338816 N\n0.179602 0.909038 0.122110 N\n0.820398 0.090962 0.877890 N\n0.862317 0.480571 0.250463 N\n0.137683 0.980571 0.250463 N\n0.157998 0.402178 0.661184 N\n0.862317 0.019429 0.749537 N\n0.157998 0.097822 0.338816 N\n0.820398 0.409038 0.122110 N\n0.137683 0.519429 0.749537 N\n0.179602 0.590962 0.877890 N\n0.583806 0.925261 0.682735 Cl\n0.296824 0.234010 0.683582 Cl\n0.339142 0.582017 0.026737 Cl\n0.703176 0.765990 0.316418 Cl\n0.660858 0.082017 0.026737 Cl\n0.568929 0.079422 0.828346 Cl\n0.951927 0.282266 0.295007 Cl\n0.431071 0.920578 0.171654 Cl\n0.077284 0.957176 0.684628 Cl\n0.339142 0.917983 0.973263 Cl\n0.362160 0.498458 0.255553 Cl\n0.583806 0.574739 0.317265 Cl\n0.951927 0.217734 0.704993 Cl\n0.296824 0.265990 0.316418 Cl\n0.097581 0.606017 0.538099 Cl\n0.902419 0.393983 0.461901 Cl\n0.056005 0.466856 0.127440 Cl\n0.305953 0.073202 0.509319 Cl\n0.902419 0.106017 0.538099 Cl\n0.637840 0.501542 0.744447 Cl\n0.077284 0.542824 0.315372 Cl\n0.680151 0.227986 0.171956 Cl\n0.637840 0.998458 0.255553 Cl\n0.048073 0.782266 0.295007 Cl\n0.048073 0.717734 0.704993 Cl\n0.943995 0.966856 0.127440 Cl\n0.922716 0.042824 0.315372 Cl\n0.431071 0.579422 0.828346 Cl\n0.056005 0.033144 0.872560 Cl\n0.319849 0.727986 0.171956 Cl\n0.319849 0.772014 0.828044 Cl\n0.097581 0.893983 0.461901 Cl\n0.703176 0.734010 0.683582 Cl\n0.694047 0.573202 0.509319 Cl\n0.922716 0.457176 0.684628 Cl\n0.305953 0.426798 0.490681 Cl\n0.416194 0.425261 0.682735 Cl\n0.416194 0.074739 0.317265 Cl\n0.568929 0.420578 0.171654 Cl\n0.680151 0.272014 0.828044 Cl\n0.362160 0.001542 0.744447 Cl\n0.660858 0.417983 0.973263 Cl\n0.943995 0.533144 0.872560 Cl\n0.694047 0.926798 0.490681 Cl\n",
"nsites": 72,
"nelements": 3,
"elements": [
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P",
"density": 1.5147359124748123,
"density_atomic": 0.029536912916905207,
"volume": 2437.627798225027,
"volume_molar": 20.38852461305554,
"formula_full": "P16 N12 Cl44",
"formula_reduced": "P4N3Cl11",
"formula_anonymous": "A3B4C11",
"energy": -341.72488502,
"energy_per_atom": -4.746178958611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.37688502,
"band_gap": 2.4926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0212882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.455000Z",
"spacegroup": 13
},
{
"id": "mp-18274",
"created_at": "2022-09-04T14:41:18.968946Z",
"structure_string": "Ba8 Li2 Nb6 O24\n1.0\n2.943618 -5.098495 0.000000\n2.943618 5.098495 0.000000\n0.000000 0.000000 19.401030\nBa Li Nb O\n8 2 6 24\ndirect\n0.666667 0.333333 0.250952 Ba\n0.333333 0.666667 0.750952 Ba\n0.666667 0.333333 0.871044 Ba\n0.333333 0.666667 0.371044 Ba\n0.666667 0.333333 0.644097 Ba\n0.333333 0.666667 0.144097 Ba\n0.000000 0.000000 0.501117 Ba\n0.000000 0.000000 0.001117 Ba\n0.000000 0.000000 0.166027 Li\n0.000000 0.000000 0.666027 Li\n0.666667 0.333333 0.439963 Nb\n0.333333 0.666667 0.939963 Nb\n0.666667 0.333333 0.067703 Nb\n0.333333 0.666667 0.567703 Nb\n0.000000 0.000000 0.808365 Nb\n0.000000 0.000000 0.308365 Nb\n0.840684 0.681368 0.756714 O\n0.159316 0.318632 0.256714 O\n0.681368 0.840684 0.256714 O\n0.840684 0.159316 0.756714 O\n0.169557 0.830443 0.878325 O\n0.339115 0.169557 0.378325 O\n0.830443 0.660885 0.378325 O\n0.169557 0.339115 0.878325 O\n0.660885 0.830443 0.878325 O\n0.830443 0.169557 0.378325 O\n0.172943 0.827057 0.618406 O\n0.345887 0.172943 0.118406 O\n0.159316 0.840684 0.256714 O\n0.318632 0.159316 0.756714 O\n0.498636 0.501364 0.996800 O\n0.997272 0.498636 0.496800 O\n0.501364 0.002728 0.496800 O\n0.498636 0.997272 0.996800 O\n0.002728 0.501364 0.996800 O\n0.501364 0.498636 0.496800 O\n0.827057 0.172943 0.118406 O\n0.654113 0.827057 0.618406 O\n0.172943 0.345887 0.618406 O\n0.827057 0.654113 0.118406 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Nb",
"O"
],
"chemical_system": "Ba-Li-Nb-O",
"density": 5.856724405126423,
"density_atomic": 0.06868814070452796,
"volume": 582.3421567351171,
"volume_molar": 8.767366095852143,
"formula_full": "Ba8 Li2 Nb6 O24",
"formula_reduced": "Ba4LiNb3O12",
"formula_anonymous": "AB3C4D12",
"energy": -326.86508542,
"energy_per_atom": -8.1716271355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.37708542,
"band_gap": 2.5798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.789000Z",
"spacegroup": 186
},
{
"id": "mp-770288",
"created_at": "2022-09-04T14:42:27.984628Z",
"structure_string": "Li12 B8 Sb4 O24\n1.0\n9.053349 0.000000 0.000000\n0.000000 5.352838 0.000000\n0.000000 5.110681 10.664473\nLi B Sb O\n12 8 4 24\ndirect\n0.974124 0.518159 0.324948 Li\n0.653181 0.443852 0.383716 Li\n0.986276 0.924291 0.905421 Li\n0.153181 0.556148 0.116284 Li\n0.486276 0.075709 0.594579 Li\n0.474124 0.481841 0.175052 Li\n0.525876 0.518159 0.824948 Li\n0.513724 0.924291 0.405421 Li\n0.846819 0.443852 0.883716 Li\n0.013724 0.075709 0.094579 Li\n0.346819 0.556148 0.616284 Li\n0.025876 0.481841 0.675052 Li\n0.328581 0.459761 0.379207 B\n0.672050 0.968747 0.867011 B\n0.828581 0.540239 0.120793 B\n0.172050 0.031253 0.632989 B\n0.827950 0.968747 0.367011 B\n0.171419 0.459761 0.879207 B\n0.327950 0.031253 0.132989 B\n0.671419 0.540239 0.620793 B\n0.326941 0.974404 0.874083 Sb\n0.826941 0.025596 0.625917 Sb\n0.173059 0.974404 0.374083 Sb\n0.673059 0.025596 0.125917 Sb\n0.331789 0.812117 0.100042 O\n0.641658 0.331644 0.582403 O\n0.942137 0.712291 0.122472 O\n0.044332 0.168291 0.639848 O\n0.304144 0.125943 0.663719 O\n0.684067 0.566001 0.156017 O\n0.184067 0.433999 0.343983 O\n0.804144 0.874057 0.836281 O\n0.544332 0.831709 0.860152 O\n0.442137 0.287709 0.377528 O\n0.831789 0.187883 0.399958 O\n0.141658 0.668356 0.917597 O\n0.858342 0.331644 0.082403 O\n0.168211 0.812117 0.600042 O\n0.557863 0.712291 0.622472 O\n0.455668 0.168291 0.139848 O\n0.195856 0.125943 0.163719 O\n0.815933 0.566001 0.656017 O\n0.315933 0.433999 0.843983 O\n0.695856 0.874057 0.336281 O\n0.955668 0.831709 0.360152 O\n0.057863 0.287709 0.877528 O\n0.358342 0.668356 0.417597 O\n0.668211 0.187883 0.899958 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 3.3441515943723528,
"density_atomic": 0.09287706352563048,
"volume": 516.812205058075,
"volume_molar": 6.483991344470232,
"formula_full": "Li12 B8 Sb4 O24",
"formula_reduced": "Li3B2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -326.87322946,
"energy_per_atom": -6.809858947083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.38522946,
"band_gap": 2.5767999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.138000Z",
"spacegroup": 14
},
{
"id": "mp-1518836",
"created_at": "2022-09-04T14:45:12.495881Z",
"structure_string": "Ba4 Sr4 Eu4 W4 O24\n1.0\n8.551042 0.000000 0.000000\n0.000000 8.584878 0.000000\n0.000000 0.000000 8.555641\nBa Sr Eu W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.752888 0.750136 0.751293 Eu\n0.247112 0.249864 0.751293 Eu\n0.247112 0.750136 0.248707 Eu\n0.752888 0.249864 0.248707 Eu\n0.245501 0.249518 0.251050 W\n0.754499 0.750482 0.251050 W\n0.754499 0.249518 0.748950 W\n0.245501 0.750482 0.748950 W\n0.022900 0.204948 0.284611 O\n0.977100 0.795052 0.284611 O\n0.977100 0.204948 0.715389 O\n0.022900 0.795052 0.715389 O\n0.282059 0.026411 0.208060 O\n0.282059 0.973589 0.791940 O\n0.717941 0.973589 0.208060 O\n0.717941 0.026411 0.791940 O\n0.207534 0.287174 0.026381 O\n0.792466 0.287174 0.973619 O\n0.207534 0.712826 0.973619 O\n0.792466 0.712826 0.026381 O\n0.474062 0.278207 0.228350 O\n0.525938 0.721793 0.228350 O\n0.525938 0.278207 0.771650 O\n0.474062 0.721793 0.771650 O\n0.213489 0.475218 0.285607 O\n0.213489 0.524782 0.714393 O\n0.786511 0.524782 0.285607 O\n0.786511 0.475218 0.714393 O\n0.274538 0.225193 0.477435 O\n0.725462 0.225193 0.522565 O\n0.274538 0.774807 0.522565 O\n0.725462 0.774807 0.477435 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-O-Sr-W",
"density": 6.945471452231094,
"density_atomic": 0.06368751021222413,
"volume": 628.066631380456,
"volume_molar": 9.455764152080349,
"formula_full": "Ba4 Sr4 Eu4 W4 O24",
"formula_reduced": "BaSrEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -344.63502587,
"energy_per_atom": -8.61587564675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.39502587,
"band_gap": 0.0103999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9444089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.293000Z",
"spacegroup": 16
},
{
"id": "mp-651409",
"created_at": "2022-09-04T14:45:33.445191Z",
"structure_string": "Hf6 Te12 Cl72\n1.0\n12.142209 -0.099390 23.810510\n5.642538 10.751972 23.810510\n-0.165934 -0.099390 26.727255\nHf Te Cl\n6 12 72\ndirect\n0.750000 0.750000 0.750000 Hf\n0.358301 0.358301 0.358301 Hf\n0.641699 0.641699 0.641699 Hf\n0.858301 0.858301 0.858301 Hf\n0.141699 0.141699 0.141699 Hf\n0.250000 0.250000 0.250000 Hf\n0.286060 0.959624 0.608213 Te\n0.608213 0.286060 0.959624 Te\n0.040376 0.391787 0.713940 Te\n0.891787 0.540376 0.213940 Te\n0.391787 0.713940 0.040376 Te\n0.108213 0.459624 0.786060 Te\n0.786060 0.108213 0.459624 Te\n0.459624 0.786060 0.108213 Te\n0.959624 0.608213 0.286060 Te\n0.540376 0.213940 0.891787 Te\n0.713940 0.040376 0.391787 Te\n0.213940 0.891787 0.540376 Te\n0.033636 0.482976 0.068274 Cl\n0.775155 0.478308 0.716238 Cl\n0.244470 0.444299 0.608718 Cl\n0.671184 0.443883 0.729496 Cl\n0.255530 0.891282 0.055701 Cl\n0.828816 0.770504 0.056117 Cl\n0.533636 0.568274 -0.017024 Cl\n0.025113 0.247978 0.803122 Cl\n0.943883 0.171184 0.229496 Cl\n0.665317 -0.048496 0.688074 Cl\n-0.033636 0.517024 0.931726 Cl\n0.931726 -0.033636 0.517024 Cl\n0.474887 0.696878 0.252022 Cl\n0.548496 0.834683 0.811926 Cl\n0.021692 0.724845 0.783762 Cl\n0.391282 0.755530 0.555701 Cl\n0.752022 0.196878 0.974887 Cl\n0.478308 0.716238 0.775155 Cl\n0.556117 0.270504 0.328816 Cl\n0.068274 0.033636 0.482976 Cl\n0.334683 0.048496 0.311926 Cl\n0.252022 0.474887 0.696878 Cl\n0.466364 0.431726 0.017024 Cl\n0.283762 0.224845 0.521692 Cl\n0.048496 0.311926 0.334683 Cl\n0.803122 0.025113 0.247978 Cl\n0.724845 0.783762 0.021692 Cl\n0.744470 0.108718 0.944299 Cl\n0.108718 0.944299 0.744470 Cl\n0.696878 0.252022 0.474887 Cl\n-0.048496 0.688074 0.665317 Cl\n0.482976 0.068274 0.033636 Cl\n-0.017024 0.533636 0.568274 Cl\n0.055701 0.255530 0.891282 Cl\n0.311926 0.334683 0.048496 Cl\n0.188074 0.451504 0.165317 Cl\n0.521692 0.283762 0.224845 Cl\n0.017024 0.466364 0.431726 Cl\n0.811926 0.548496 0.834683 Cl\n0.783762 0.021692 0.724845 Cl\n0.978308 0.275155 0.216238 Cl\n0.247978 0.803122 0.025113 Cl\n0.303122 0.747978 0.525113 Cl\n0.196878 0.974887 0.752022 Cl\n0.770504 0.056117 0.828816 Cl\n0.944299 0.744470 0.108718 Cl\n0.056117 0.828816 0.770504 Cl\n0.431726 0.017024 0.466364 Cl\n0.517024 0.931726 -0.033636 Cl\n0.270504 0.328816 0.556117 Cl\n0.328816 0.556117 0.270504 Cl\n0.688074 0.665317 -0.048496 Cl\n0.608718 0.244470 0.444299 Cl\n0.729496 0.671184 0.443883 Cl\n0.568274 -0.017024 0.533636 Cl\n0.974887 0.752022 0.196878 Cl\n0.444299 0.608718 0.244470 Cl\n0.834683 0.811926 0.548496 Cl\n0.755530 0.555701 0.391282 Cl\n0.443883 0.729496 0.671184 Cl\n0.224845 0.521692 0.283762 Cl\n0.275155 0.216238 0.978308 Cl\n0.171184 0.229496 0.943883 Cl\n0.216238 0.978308 0.275155 Cl\n0.525113 0.303122 0.747978 Cl\n0.747978 0.525113 0.303122 Cl\n0.229496 0.943883 0.171184 Cl\n0.891282 0.055701 0.255530 Cl\n0.451504 0.165317 0.188074 Cl\n0.555701 0.391282 0.755530 Cl\n0.165317 0.188074 0.451504 Cl\n0.716238 0.775155 0.478308 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Hf",
"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 2.4026755607365677,
"density_atomic": 0.02526273870020429,
"volume": 3562.559113959889,
"volume_molar": 23.838036055652594,
"formula_full": "Hf6 Te12 Cl72",
"formula_reduced": "Hf(TeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -354.60420334,
"energy_per_atom": -3.940046703777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.39620334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.575951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.729000Z",
"spacegroup": 167
},
{
"id": "mp-584012",
"created_at": "2022-09-04T14:42:10.634800Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n4.830816 -0.000123 1.333657\n-3.313128 6.870326 11.999581\n-1.446494 -6.924439 5.237908\nLi Ni P O\n8 4 8 28\ndirect\n0.606528 0.060464 0.886474 Li\n0.106536 0.560489 0.386470 Li\n0.106493 0.939532 0.613547 Li\n0.606516 0.439515 0.113460 Li\n0.893477 0.439539 0.613524 Li\n0.393468 0.939513 0.113527 Li\n0.393511 0.560472 0.886448 Li\n0.893490 0.060488 0.386537 Li\n0.250029 0.749956 0.250115 Ni\n0.250082 0.750174 0.750047 Ni\n0.749943 0.249927 0.749973 Ni\n0.749837 0.249881 0.249936 Ni\n0.388354 0.352462 0.464402 P\n0.888408 0.852449 0.964419 P\n0.111570 0.352535 0.964372 P\n0.611629 0.852439 0.464412 P\n0.388428 0.147472 0.535622 P\n0.888381 0.647562 0.035581 P\n0.111654 0.147543 0.035591 P\n0.611598 0.647551 0.535591 P\n0.271109 0.249984 0.000022 O\n0.770963 0.750011 0.499959 O\n0.228897 0.250016 0.499976 O\n0.729040 0.749996 0.000036 O\n0.403219 0.849609 0.594622 O\n0.903193 0.349884 0.094362 O\n0.403268 0.650355 0.405356 O\n0.903153 0.150211 0.905566 O\n0.096792 0.650401 0.905369 O\n0.596808 0.150115 0.405641 O\n0.096740 0.849646 0.094642 O\n0.596854 0.349789 0.594433 O\n0.179259 0.071420 0.536255 O\n0.679309 0.571457 0.036173 O\n0.320748 0.428582 0.963743 O\n0.820698 0.928547 0.463826 O\n0.179267 0.428571 0.463774 O\n0.679288 0.928543 0.963856 O\n0.320738 0.071432 0.036223 O\n0.820718 0.571461 0.536138 O\n0.526139 0.144880 0.692572 O\n0.026488 0.644823 0.192426 O\n0.973859 0.355118 0.807423 O\n0.473516 0.855180 0.307574 O\n0.973837 0.144882 0.192588 O\n0.473511 0.644835 0.692398 O\n0.526169 0.355117 0.307407 O\n0.026485 0.855176 0.807598 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.644890035859815,
"density_atomic": 0.07753358367783987,
"volume": 619.0865651128033,
"volume_molar": 7.767138411946264,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.81141447,
"energy_per_atom": -7.0794044681249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.41141447,
"band_gap": 0.4053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.548000Z",
"spacegroup": 15
},
{
"id": "mp-14999",
"created_at": "2022-09-04T14:41:53.756566Z",
"structure_string": "Ba8 Fe8 F40\n1.0\n8.031707 0.000000 0.000000\n0.000000 9.692696 0.000000\n0.000000 8.939127 11.547473\nBa Fe F\n8 8 40\ndirect\n0.215730 0.668949 0.644303 Ba\n0.715730 0.331051 0.855697 Ba\n0.784270 0.331051 0.355697 Ba\n0.284270 0.668949 0.144303 Ba\n0.281802 0.226649 0.544885 Ba\n0.781802 0.773351 0.955115 Ba\n0.718198 0.773351 0.455115 Ba\n0.218198 0.226649 0.044885 Ba\n0.291481 0.788793 0.840032 Fe\n0.791481 0.211207 0.659968 Fe\n0.708519 0.211207 0.159968 Fe\n0.208519 0.788793 0.340032 Fe\n0.194054 0.191258 0.815519 Fe\n0.694054 0.808742 0.684481 Fe\n0.805946 0.808742 0.184481 Fe\n0.305946 0.191258 0.315519 Fe\n0.940841 0.655186 0.166559 F\n0.440841 0.344814 0.333441 F\n0.059159 0.344814 0.833441 F\n0.559159 0.655186 0.666559 F\n0.480734 0.871982 0.720978 F\n0.980734 0.128018 0.779022 F\n0.519266 0.128018 0.279022 F\n0.019266 0.871982 0.220978 F\n0.450869 0.730287 0.957863 F\n0.950869 0.269713 0.542137 F\n0.549131 0.269713 0.042137 F\n0.049131 0.730287 0.457863 F\n0.383003 0.283232 0.848330 F\n0.883003 0.716768 0.651670 F\n0.616997 0.716768 0.151670 F\n0.116997 0.283232 0.348330 F\n0.195520 0.038793 0.286261 F\n0.695520 0.961207 0.213739 F\n0.804480 0.961207 0.713739 F\n0.304480 0.038793 0.786261 F\n0.270773 0.377943 0.152656 F\n0.770773 0.622057 0.347344 F\n0.729227 0.622057 0.847344 F\n0.229227 0.377943 0.652656 F\n0.342320 0.888460 0.202677 F\n0.842320 0.111540 0.297323 F\n0.657680 0.111540 0.797323 F\n0.157680 0.888460 0.702677 F\n0.386331 0.731441 0.447104 F\n0.886331 0.268559 0.052896 F\n0.613669 0.268559 0.552896 F\n0.113669 0.731441 0.947104 F\n0.217966 0.568289 0.367064 F\n0.717966 0.431711 0.132936 F\n0.782034 0.431711 0.632936 F\n0.282034 0.568289 0.867064 F\n0.687628 0.993861 0.520073 F\n0.187628 0.006139 0.979927 F\n0.312372 0.006139 0.479927 F\n0.812372 0.993861 0.020073 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"F"
],
"chemical_system": "Ba-F-Fe",
"density": 4.258331120393544,
"density_atomic": 0.062294344874039995,
"volume": 898.9580051485051,
"volume_molar": 9.667235079166256,
"formula_full": "Ba8 Fe8 F40",
"formula_reduced": "BaFeF5",
"formula_anonymous": "ABC5",
"energy": -346.9400905,
"energy_per_atom": -6.195358758928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.4120905,
"band_gap": 3.7113,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9949834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.977000Z",
"spacegroup": 14
},
{
"id": "mp-1210308",
"created_at": "2022-09-04T14:43:13.081035Z",
"structure_string": "Na12 Co2 S8 O32\n1.0\n0.039160 0.000000 -8.417541\n0.000000 -9.313152 0.000000\n-9.091872 0.000000 3.999613\nNa Co S O\n12 2 8 32\ndirect\n0.910688 0.848619 0.553425 Na\n0.089312 0.151381 0.446575 Na\n0.589312 0.348619 0.446575 Na\n0.410688 0.651381 0.553425 Na\n0.532852 0.984712 0.689484 Na\n0.467148 0.015288 0.310516 Na\n0.967148 0.484712 0.310516 Na\n0.032852 0.515288 0.689484 Na\n0.815984 0.362798 0.890017 Na\n0.184016 0.637202 0.109983 Na\n0.684016 0.862798 0.109983 Na\n0.315984 0.137202 0.890017 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.775505 0.694778 0.860033 S\n0.224495 0.305222 0.139967 S\n0.724495 0.194778 0.139967 S\n0.275505 0.805222 0.860033 S\n0.652667 0.647159 0.337477 S\n0.347333 0.352841 0.662523 S\n0.847333 0.147159 0.662523 S\n0.152667 0.852841 0.337477 S\n0.844500 0.815860 0.970137 O\n0.155500 0.184140 0.029863 O\n0.655500 0.315860 0.029863 O\n0.344500 0.684140 0.970137 O\n0.922998 0.603877 0.864130 O\n0.077002 0.396123 0.135870 O\n0.577002 0.103877 0.135870 O\n0.422998 0.896123 0.864130 O\n0.000070 0.915636 0.353919 O\n0.999930 0.084364 0.646081 O\n0.499930 0.415636 0.646081 O\n0.500070 0.584364 0.353919 O\n0.678938 0.755811 0.710590 O\n0.321062 0.244189 0.289410 O\n0.821062 0.255811 0.289410 O\n0.178938 0.744189 0.710590 O\n0.659566 0.606198 0.905945 O\n0.340434 0.393802 0.094055 O\n0.840434 0.106198 0.094055 O\n0.159566 0.893802 0.905945 O\n0.817405 0.602825 0.461994 O\n0.182595 0.397175 0.538006 O\n0.682595 0.102825 0.538006 O\n0.317405 0.897175 0.461994 O\n0.334145 0.406636 0.801632 O\n0.665855 0.593364 0.198368 O\n0.165855 0.906636 0.198368 O\n0.834145 0.093364 0.801632 O\n0.859325 0.306575 0.670112 O\n0.140676 0.693425 0.329888 O\n0.640675 0.806575 0.329888 O\n0.359324 0.193425 0.670112 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Co",
"S",
"O"
],
"chemical_system": "Co-Na-O-S",
"density": 2.7133201428725426,
"density_atomic": 0.07591860702999176,
"volume": 711.2880769620447,
"volume_molar": 7.932364667361382,
"formula_full": "Na12 Co2 S8 O32",
"formula_reduced": "Na6Co(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -335.67614332,
"energy_per_atom": -6.216224876296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.41614332,
"band_gap": 3.1435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.127000Z",
"spacegroup": 14
},
{
"id": "mp-554511",
"created_at": "2022-09-04T14:39:58.801497Z",
"structure_string": "Cu14 P24 S18 Cl14\n1.0\n8.385205 -14.523601 0.000000\n8.385205 14.523601 0.000000\n0.000000 0.000000 6.288944\nCu P S Cl\n14 24 18 14\ndirect\n0.079301 0.920699 0.525108 Cu\n0.158601 0.079301 0.025108 Cu\n0.455873 0.544127 0.037081 Cu\n0.333333 0.666667 0.476444 Cu\n0.079301 0.158601 0.525108 Cu\n0.920699 0.079301 0.025108 Cu\n0.544127 0.088254 0.537081 Cu\n0.666667 0.333333 0.976444 Cu\n0.544127 0.455873 0.537081 Cu\n0.455873 0.911746 0.037081 Cu\n0.920699 0.841399 0.025108 Cu\n0.841399 0.920699 0.525108 Cu\n0.911746 0.455873 0.537081 Cu\n0.088254 0.544127 0.037081 Cu\n0.524077 0.692268 0.907714 P\n0.739271 0.478543 0.118391 P\n0.850438 0.149562 0.142660 P\n0.692268 0.524077 0.407714 P\n0.307732 0.831809 0.907714 P\n0.831809 0.307732 0.407714 P\n0.700876 0.850438 0.642660 P\n0.524077 0.831809 0.907714 P\n0.521457 0.260729 0.118391 P\n0.149562 0.299124 0.642660 P\n0.260729 0.521457 0.618391 P\n0.299124 0.149562 0.142660 P\n0.475923 0.307732 0.407714 P\n0.168191 0.692268 0.907714 P\n0.739271 0.260729 0.118391 P\n0.149562 0.850438 0.642660 P\n0.260729 0.739271 0.618391 P\n0.168191 0.475923 0.907714 P\n0.692268 0.168191 0.407714 P\n0.850438 0.700876 0.142660 P\n0.475923 0.168191 0.407714 P\n0.831809 0.524077 0.407714 P\n0.307732 0.475923 0.907714 P\n0.478543 0.739271 0.618391 P\n0.339124 0.071841 0.334708 S\n0.928159 0.267283 0.334708 S\n0.339124 0.267283 0.334708 S\n0.267283 0.339124 0.834708 S\n0.267283 0.928159 0.834708 S\n0.071841 0.339124 0.834708 S\n0.660876 0.732717 0.834708 S\n0.203739 0.796261 0.416441 S\n0.203739 0.407478 0.416441 S\n0.732717 0.071841 0.334708 S\n0.796261 0.592522 0.916441 S\n0.407478 0.203739 0.916441 S\n0.071841 0.732717 0.834708 S\n0.732717 0.660876 0.334708 S\n0.796261 0.203739 0.916441 S\n0.660876 0.928159 0.834708 S\n0.928159 0.660876 0.334708 S\n0.592522 0.796261 0.416441 S\n0.853211 0.926605 0.152216 Cl\n0.926605 0.073395 0.652216 Cl\n0.666667 0.333333 0.614333 Cl\n0.926605 0.853211 0.652216 Cl\n0.939383 0.469692 0.898272 Cl\n0.060617 0.530308 0.398272 Cl\n0.073395 0.146789 0.152216 Cl\n0.146789 0.073395 0.652216 Cl\n0.333333 0.666667 0.114333 Cl\n0.530308 0.060617 0.898272 Cl\n0.469692 0.939383 0.398272 Cl\n0.073395 0.926605 0.152216 Cl\n0.530308 0.469692 0.898272 Cl\n0.469692 0.530308 0.398272 Cl\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Cu",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Cu-P-S",
"density": 2.9340372957925425,
"density_atomic": 0.04569853975688034,
"volume": 1531.7776097968392,
"volume_molar": 13.177971970304172,
"formula_full": "Cu14 P24 S18 Cl14",
"formula_reduced": "Cu7P12S9Cl7",
"formula_anonymous": "A7B7C9D12",
"energy": -328.06984502999995,
"energy_per_atom": -4.6867120718571424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.41984503,
"band_gap": 1.5235999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2892354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.658000Z",
"spacegroup": 186
}
]
}