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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12183",
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"results": [
{
"id": "mp-866782",
"created_at": "2022-09-04T14:41:19.416975Z",
"structure_string": "Gd4 Ga18 Co6\n1.0\n3.716299 -6.399183 0.000000\n3.716299 6.399183 0.000000\n0.000000 0.000000 9.457146\nGd Ga Co\n4 18 6\ndirect\n0.003067 0.331424 0.250000 Gd\n0.996933 0.668576 0.750000 Gd\n0.668576 0.996933 0.750000 Gd\n0.331424 0.003067 0.250000 Gd\n0.663281 0.450167 0.250000 Ga\n0.336719 0.549833 0.750000 Ga\n0.549833 0.336719 0.750000 Ga\n0.450167 0.663281 0.250000 Ga\n0.121991 0.121991 0.750000 Ga\n0.878009 0.878009 0.250000 Ga\n0.665850 0.665850 0.557040 Ga\n0.334150 0.334150 0.057040 Ga\n0.334150 0.334150 0.442960 Ga\n0.665850 0.665850 0.942960 Ga\n0.000933 0.334344 0.572200 Ga\n0.999067 0.665656 0.072200 Ga\n0.665656 0.999067 0.427800 Ga\n0.334344 0.000933 0.927800 Ga\n0.999067 0.665656 0.427800 Ga\n0.000933 0.334344 0.927800 Ga\n0.334344 0.000933 0.572200 Ga\n0.665656 0.999067 0.072200 Ga\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.671066 0.328934 0.500000 Co\n0.328934 0.671066 0.000000 Co\n0.328934 0.671066 0.500000 Co\n0.671066 0.328934 0.000000 Co\n",
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"elements": [
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"volume": 449.8060245686193,
"volume_molar": 9.674268552315157,
"formula_full": "Gd4 Ga18 Co6",
"formula_reduced": "Gd2(Ga3Co)3",
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"energy": -167.03694955,
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"spacegroup": 63
},
{
"id": "mp-1184530",
"created_at": "2022-09-04T14:41:22.473110Z",
"structure_string": "Gd6 Si2\n1.0\n6.731834 0.000000 0.000000\n-3.365919 5.829939 0.000000\n0.000000 0.000000 5.199740\nGd Si\n6 2\ndirect\n0.177185 0.354370 0.250000 Gd\n0.645632 0.822816 0.250000 Gd\n0.177184 0.822816 0.250000 Gd\n0.822816 0.645631 0.750001 Gd\n0.354368 0.177183 0.750001 Gd\n0.822816 0.177183 0.750001 Gd\n0.333334 0.666667 0.750001 Si\n0.666667 0.333334 0.250000 Si\n",
"nsites": 8,
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"elements": [
"Gd",
"Si"
],
"chemical_system": "Gd-Si",
"density": 8.134430517439126,
"density_atomic": 0.03920224601524846,
"volume": 204.06994019904494,
"volume_molar": 15.361723809542887,
"formula_full": "Gd6 Si2",
"formula_reduced": "Gd3Si",
"formula_anonymous": "AB3",
"energy": -97.41282098,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:15.177000Z",
"spacegroup": 194
},
{
"id": "mp-1213151",
"created_at": "2022-09-04T14:41:19.423116Z",
"structure_string": "Cs2 La2 Mo4 O16\n1.0\n5.495871 5.578624 0.000000\n-5.495871 5.578624 0.000000\n0.000000 5.287021 5.997512\nCs La Mo O\n2 2 4 16\ndirect\n0.198071 0.801929 0.750000 Cs\n0.801929 0.198071 0.250000 Cs\n0.770324 0.229676 0.750000 La\n0.229676 0.770324 0.250000 La\n0.690631 0.691979 0.765614 Mo\n0.309369 0.308021 0.234386 Mo\n0.308021 0.309369 0.734386 Mo\n0.691979 0.690631 0.265614 Mo\n0.618409 0.757352 0.568483 O\n0.381591 0.242648 0.431517 O\n0.242648 0.381591 0.931517 O\n0.757352 0.618409 0.068483 O\n0.384117 0.079585 0.864852 O\n0.615883 0.920415 0.135148 O\n0.920415 0.615883 0.635148 O\n0.079585 0.384117 0.364852 O\n0.579045 0.371136 0.973873 O\n0.420955 0.628864 0.026127 O\n0.628864 0.420955 0.526127 O\n0.371136 0.579045 0.473873 O\n0.788687 0.938505 0.697058 O\n0.211313 0.061495 0.302942 O\n0.061495 0.211313 0.802942 O\n0.938505 0.788687 0.197058 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"La",
"Mo",
"O"
],
"chemical_system": "Cs-La-Mo-O",
"density": 5.343252942451195,
"density_atomic": 0.06525991431440112,
"volume": 367.76021317428916,
"volume_molar": 9.227932373596566,
"formula_full": "Cs2 La2 Mo4 O16",
"formula_reduced": "CsLa(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.76571296,
"energy_per_atom": -8.11523804,
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"band_gap": 3.3379000000000003,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:35:27.864000Z",
"spacegroup": 15
},
{
"id": "mp-1096959",
"created_at": "2022-09-04T14:41:19.423734Z",
"structure_string": "Fe2 Ag2 Se4\n1.0\n-2.957585 2.957585 5.407437\n2.957585 -2.957585 5.407437\n2.957585 2.957585 -5.407437\nFe Ag Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.875000 0.418847 0.043847 Se\n0.375000 0.831153 0.956153 Se\n0.168847 0.125000 0.543847 Se\n0.581153 0.625000 0.456153 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"Ag",
"Se"
],
"chemical_system": "Ag-Fe-Se",
"density": 5.6456510981260175,
"density_atomic": 0.04228283100937682,
"volume": 189.2020900451506,
"volume_molar": 14.242520229226146,
"formula_full": "Fe2 Ag2 Se4",
"formula_reduced": "FeAgSe2",
"formula_anonymous": "ABC2",
"energy": -39.01753293,
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"updated_at": "2021-11-28T01:35:18.956000Z",
"spacegroup": 122
},
{
"id": "mp-942700",
"created_at": "2022-09-04T14:41:19.424805Z",
"structure_string": "Li4 Ni4 S4 O16 F4\n1.0\n-1.250047 5.039731 -1.595632\n-0.050371 -0.052979 7.270403\n8.604500 5.027809 2.531671\nLi Ni S O F\n4 4 4 16 4\ndirect\n0.495916 0.653417 0.133851 Li\n0.995734 0.153609 0.633426 Li\n0.004264 0.846358 0.366145 Li\n0.504525 0.346231 0.866567 Li\n0.499999 0.000058 0.499944 Ni\n0.000134 0.000069 0.999492 Ni\n0.999941 0.500004 0.999999 Ni\n0.500367 0.500142 0.500435 Ni\n0.475640 0.085441 0.163231 S\n0.975709 0.585547 0.663475 S\n0.024297 0.414545 0.336793 S\n0.524200 0.914377 0.836545 S\n0.450961 0.105793 0.304247 O\n0.951581 0.606349 0.804334 O\n0.048676 0.394117 0.195790 O\n0.547964 0.893460 0.695762 O\n0.602854 0.288900 0.054023 O\n0.102579 0.788770 0.554048 O\n0.897236 0.211053 0.446025 O\n0.397559 0.711216 0.945954 O\n0.194238 0.984938 0.158862 O\n0.694079 0.484759 0.659489 O\n0.305624 0.515282 0.341144 O\n0.805709 0.015388 0.840477 O\n0.633870 0.954889 0.137544 O\n0.133630 0.454784 0.637906 O\n0.865919 0.545073 0.362489 O\n0.366220 0.045111 0.862107 O\n0.854897 0.697524 0.058183 F\n0.354893 0.197536 0.558350 F\n0.645367 0.802659 0.441707 F\n0.145418 0.302601 0.941657 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Ni",
"S",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O-S",
"density": 3.320461284601497,
"density_atomic": 0.08853035504739803,
"volume": 361.45794267816507,
"volume_molar": 6.802345655087254,
"formula_full": "Li4 Ni4 S4 O16 F4",
"formula_reduced": "LiNiSO4F",
"formula_anonymous": "ABCDE4",
"energy": -200.88104168,
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"energy_uncorrected": -177.87704168,
"band_gap": 3.9201000000000006,
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"updated_at": "2021-11-28T01:35:08.070000Z",
"spacegroup": 2
},
{
"id": "mp-757319",
"created_at": "2022-09-04T14:41:19.425334Z",
"structure_string": "Li12 V12 P12 O48\n1.0\n5.559528 0.000000 0.000000\n0.000000 8.476667 0.000000\n0.000000 0.000000 18.912493\nLi V P O\n12 12 12 48\ndirect\n0.251974 0.081020 0.082974 Li\n0.720939 0.581529 0.083689 Li\n0.231377 0.416359 0.249537 Li\n0.731377 0.916359 0.250463 Li\n0.220939 0.081529 0.416311 Li\n0.751974 0.581020 0.417026 Li\n0.251974 0.418980 0.582974 Li\n0.720939 0.918471 0.583689 Li\n0.231377 0.083641 0.749537 Li\n0.731377 0.583641 0.750463 Li\n0.220939 0.418471 0.916311 Li\n0.751974 0.918980 0.917026 Li\n0.235904 0.750288 0.000367 V\n0.736841 0.249390 0.166284 V\n0.235568 0.748590 0.167027 V\n0.735568 0.248590 0.332973 V\n0.236841 0.749390 0.333716 V\n0.735904 0.250288 0.499633 V\n0.235904 0.749712 0.500367 V\n0.736841 0.250610 0.666284 V\n0.235568 0.751410 0.667027 V\n0.735568 0.251410 0.832973 V\n0.236841 0.750610 0.833716 V\n0.735904 0.249712 0.999633 V\n0.234206 0.396088 0.082825 P\n0.737330 0.896304 0.083851 P\n0.236902 0.101990 0.249550 P\n0.736902 0.601990 0.250450 P\n0.237330 0.396304 0.416149 P\n0.734206 0.896088 0.417175 P\n0.234206 0.103912 0.582825 P\n0.737330 0.603696 0.583851 P\n0.236902 0.398010 0.749550 P\n0.736902 0.898010 0.750450 P\n0.237330 0.103696 0.916149 P\n0.734206 0.603912 0.917175 P\n0.232493 0.497684 0.015660 O\n0.735962 0.997472 0.016473 O\n0.960039 0.780746 0.083679 O\n0.510372 0.783012 0.083867 O\n0.461501 0.283302 0.082679 O\n0.011968 0.280065 0.082868 O\n0.235249 0.496597 0.150355 O\n0.737454 0.997097 0.151195 O\n0.239053 0.000774 0.182343 O\n0.735242 0.501444 0.182895 O\n0.961525 0.716489 0.250328 O\n0.511945 0.716546 0.250643 O\n0.011945 0.216546 0.249357 O\n0.461525 0.216489 0.249672 O\n0.235242 0.001444 0.317105 O\n0.739053 0.500774 0.317657 O\n0.237454 0.497097 0.348805 O\n0.735249 0.996597 0.349645 O\n0.511969 0.780065 0.417132 O\n0.961501 0.783302 0.417321 O\n0.010372 0.283012 0.416133 O\n0.460039 0.280746 0.416321 O\n0.235962 0.497472 0.483527 O\n0.732493 0.997684 0.484340 O\n0.232493 0.002316 0.515660 O\n0.735962 0.502528 0.516473 O\n0.960039 0.719254 0.583679 O\n0.510372 0.716988 0.583867 O\n0.461501 0.216698 0.582679 O\n0.011968 0.219935 0.582868 O\n0.235249 0.003403 0.650355 O\n0.737454 0.502903 0.651195 O\n0.239053 0.499226 0.682343 O\n0.735242 0.998556 0.682895 O\n0.961525 0.783511 0.750328 O\n0.511945 0.783454 0.750643 O\n0.011945 0.283454 0.749357 O\n0.461525 0.283511 0.749672 O\n0.235242 0.498556 0.817105 O\n0.739053 0.999226 0.817657 O\n0.237454 0.002903 0.848805 O\n0.735249 0.503403 0.849645 O\n0.511969 0.719935 0.917132 O\n0.961501 0.716698 0.917321 O\n0.010372 0.216988 0.916133 O\n0.460039 0.219254 0.916321 O\n0.235962 0.002528 0.983527 O\n0.732493 0.502316 0.984340 O\n",
"nsites": 84,
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"elements": [
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"V",
"P",
"O"
],
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"density": 3.417393073934071,
"density_atomic": 0.09424698403377242,
"volume": 891.2752048373185,
"volume_molar": 6.3897437374144825,
"formula_full": "Li12 V12 P12 O48",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy": -655.53518377,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:18.882000Z",
"spacegroup": 60
},
{
"id": "mp-554491",
"created_at": "2022-09-04T14:41:19.434019Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n4.851028 6.039312 0.000000\n-4.851028 6.039312 0.000000\n0.000000 0.294393 6.476574\nSi C Cl F\n2 2 6 6\ndirect\n0.193379 0.193379 0.317548 Si\n0.806621 0.806621 0.682452 Si\n0.648975 0.648975 0.757897 C\n0.351025 0.351025 0.242103 C\n0.175450 0.175450 0.629969 Cl\n0.700462 0.045343 0.802925 Cl\n0.299538 0.954657 0.197075 Cl\n0.954657 0.299538 0.197075 Cl\n0.824550 0.824550 0.370031 Cl\n0.045343 0.700462 0.802925 Cl\n0.516670 0.289716 0.316233 F\n0.289716 0.516670 0.316233 F\n0.630953 0.630953 0.968257 F\n0.710284 0.483330 0.683767 F\n0.369047 0.369047 0.031743 F\n0.483330 0.710284 0.683767 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-Si",
"density": 1.7804963433468908,
"density_atomic": 0.04216221388627059,
"volume": 379.4867139367681,
"volume_molar": 14.283265049231696,
"formula_full": "Si2 C2 Cl6 F6",
"formula_reduced": "SiC(ClF)3",
"formula_anonymous": "ABC3D3",
"energy": -80.51171755,
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"updated_at": "2021-11-28T01:35:13.446000Z",
"spacegroup": 12
},
{
"id": "mp-8196",
"created_at": "2022-09-04T14:41:19.436427Z",
"structure_string": "Ag1 N1 O3\n1.0\n3.244199 -2.590930 0.000000\n3.244199 2.590930 0.000000\n1.174992 0.000000 3.982102\nAg N O\n1 1 3\ndirect\n0.998040 0.998040 0.998040 Ag\n0.574117 0.574117 0.574117 N\n0.434881 0.859481 0.434881 O\n0.434881 0.434881 0.859481 O\n0.859481 0.434881 0.434881 O\n",
"nsites": 5,
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"formula_full": "Ag1 N1 O3",
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"updated_at": "2021-11-28T01:35:19.082000Z",
"spacegroup": 160
},
{
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{
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{
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