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{
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"results": [
{
"id": "mp-1179810",
"created_at": "2022-09-04T14:40:21.012538Z",
"structure_string": "Pr2 Cl2 O4\n1.0\n3.726189 0.000000 0.000000\n0.000000 6.528254 0.000000\n0.000000 1.794048 6.537714\nPr Cl O\n2 2 4\ndirect\n0.750000 0.674493 0.177352 Pr\n0.250000 0.325507 0.822648 Pr\n0.250000 0.736296 0.483729 Cl\n0.750000 0.263704 0.516271 Cl\n0.250000 0.960299 0.989541 O\n0.750000 0.039701 0.010459 O\n0.250000 0.456965 0.124678 O\n0.750000 0.543035 0.875322 O\n",
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"density": 4.351154001020814,
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"formula_full": "Pr2 Cl2 O4",
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"spacegroup": 11
},
{
"id": "mp-1224670",
"created_at": "2022-09-04T14:40:21.015661Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.919816 0.000000 0.000000\n0.000000 3.869597 0.000000\n1.959908 1.934799 30.435778\nHf Sc Ga\n8 4 12\ndirect\n0.732516 0.732516 0.534969 Hf\n0.065887 0.065887 0.868226 Hf\n0.981329 0.481329 0.037344 Hf\n0.314571 0.814571 0.370857 Hf\n0.647883 0.147883 0.704232 Hf\n0.935327 0.935327 0.129346 Hf\n0.267875 0.267875 0.464248 Hf\n0.601239 0.601239 0.797524 Hf\n0.850912 0.350912 0.298178 Sc\n0.184710 0.684710 0.630580 Sc\n0.517982 0.017982 0.964035 Sc\n0.399135 0.399135 0.201729 Sc\n0.472376 0.972376 0.055248 Ga\n0.805376 0.305376 0.389248 Ga\n0.138848 0.638848 0.722305 Ga\n0.444445 0.444445 0.111110 Ga\n0.777813 0.777813 0.444375 Ga\n0.111223 0.111223 0.777555 Ga\n0.361209 0.861209 0.277583 Ga\n0.694890 0.194890 0.610219 Ga\n0.028346 0.528346 0.943309 Ga\n0.888643 0.888643 0.222714 Ga\n0.222058 0.222058 0.555883 Ga\n0.555408 0.555408 0.889184 Ga\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Sc",
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],
"chemical_system": "Ga-Hf-Sc",
"density": 8.792432374357972,
"density_atomic": 0.05198707884003674,
"volume": 461.6531748946223,
"volume_molar": 11.583918339651305,
"formula_full": "Hf8 Sc4 Ga12",
"formula_reduced": "Hf2ScGa3",
"formula_anonymous": "AB2C3",
"energy": -153.79148596,
"energy_per_atom": -6.407978581666666,
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"updated_at": "2021-11-28T01:35:02.978000Z",
"spacegroup": 44
},
{
"id": "mp-25268",
"created_at": "2022-09-04T14:40:21.036795Z",
"structure_string": "Co4 Si4 O16\n1.0\n5.374267 0.000000 0.000000\n0.000000 7.530455 0.000000\n0.000000 0.000000 10.137871\nCo Si O\n4 4 16\ndirect\n0.758484 0.978481 0.676836 Co\n0.758484 0.521519 0.176836 Co\n0.258484 0.478481 0.823164 Co\n0.258484 0.021519 0.323164 Co\n0.258281 0.204653 0.595574 Si\n0.258281 0.295347 0.095574 Si\n0.758281 0.704653 0.904426 Si\n0.758281 0.795347 0.404426 Si\n0.568817 0.558397 0.839069 O\n0.705591 0.901462 0.842298 O\n0.721863 0.706411 0.065383 O\n0.044993 0.851791 0.367716 O\n0.068817 0.058397 0.660931 O\n0.205591 0.098538 0.157702 O\n0.221863 0.293589 0.934617 O\n0.544993 0.148209 0.632284 O\n0.544993 0.351791 0.132284 O\n0.044993 0.648209 0.867716 O\n0.205591 0.401462 0.657702 O\n0.068817 0.441603 0.160931 O\n0.221863 0.206411 0.434617 O\n0.705591 0.598538 0.342298 O\n0.721863 0.793589 0.565383 O\n0.568817 0.941603 0.339069 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 2.4448132055186096,
"density_atomic": 0.05849571105142463,
"volume": 410.2864905582765,
"volume_molar": 10.295012491951468,
"formula_full": "Co4 Si4 O16",
"formula_reduced": "CoSiO4",
"formula_anonymous": "ABC4",
"energy": -176.36379883,
"energy_per_atom": -7.348491617916667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.001000Z",
"spacegroup": 33
},
{
"id": "mp-1043000",
"created_at": "2022-09-04T14:40:21.042341Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n1.996786 -5.247205 0.000000\n1.996786 5.247205 0.000000\n0.000000 0.000000 10.441338\nZn Sn O\n2 4 10\ndirect\n0.181965 0.818035 0.750000 Zn\n0.818035 0.181965 0.250000 Zn\n0.863602 0.136398 0.566791 Sn\n0.136398 0.863602 0.433209 Sn\n0.136398 0.863602 0.066791 Sn\n0.863602 0.136398 0.933209 Sn\n0.223787 0.776213 0.250000 O\n0.776213 0.223787 0.750000 O\n0.693730 0.306270 0.060514 O\n0.306270 0.693730 0.939486 O\n0.306270 0.693730 0.560514 O\n0.693730 0.306270 0.439486 O\n0.051430 0.948570 0.612910 O\n0.948570 0.051430 0.387090 O\n0.051430 0.948570 0.887090 O\n0.948570 0.051430 0.112910 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.810785091889065,
"density_atomic": 0.07312641411306117,
"volume": 218.79918759946725,
"volume_molar": 8.235246911860239,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy": -99.47536067,
"energy_per_atom": -6.217210041875,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.8464,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.241000Z",
"spacegroup": 63
},
{
"id": "mp-999256",
"created_at": "2022-09-04T14:40:21.111448Z",
"structure_string": "Sc2 Mn1 C1\n1.0\n0.000000 2.958773 2.958773\n2.958773 0.000000 2.958773\n2.958773 2.958773 0.000000\nSc Mn C\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 C\n",
"nsites": 4,
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"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Mn-Sc",
"density": 5.0280310047031564,
"density_atomic": 0.07721382284780717,
"volume": 51.80419583530046,
"volume_molar": 7.799303981969628,
"formula_full": "Sc2 Mn1 C1",
"formula_reduced": "Sc2MnC",
"formula_anonymous": "ABC2",
"energy": -27.75709542,
"energy_per_atom": -6.939273855,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.267000Z",
"spacegroup": 216
},
{
"id": "mp-1026663",
"created_at": "2022-09-04T14:40:21.124308Z",
"structure_string": "Cs1 Mg14 C1\n1.0\n6.666026 0.236707 0.000000\n-3.128019 5.417886 0.000000\n0.000000 0.000000 10.512557\nCs Mg C\n1 14 1\ndirect\n0.099472 0.299735 0.125000 Cs\n0.172879 0.336439 0.625000 Mg\n0.154189 0.827094 0.625000 Mg\n0.602711 0.302113 0.125000 Mg\n0.655142 0.333657 0.625000 Mg\n0.602711 0.800597 0.125000 Mg\n0.655142 0.821484 0.625000 Mg\n0.343678 0.161330 0.381542 Mg\n0.343678 0.161330 0.868458 Mg\n0.343678 0.682349 0.381542 Mg\n0.343678 0.682349 0.868458 Mg\n0.824190 0.162095 0.402662 Mg\n0.824190 0.162095 0.847338 Mg\n0.839877 0.669939 0.358393 Mg\n0.839877 0.669939 0.891607 Mg\n0.354909 0.927454 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"C"
],
"chemical_system": "C-Cs-Mg",
"density": 2.079402960683903,
"density_atomic": 0.04129534952731352,
"volume": 387.4528290266026,
"volume_molar": 14.583096714115092,
"formula_full": "Cs1 Mg14 C1",
"formula_reduced": "CsMg14C",
"formula_anonymous": "ABC14",
"energy": -26.83147799,
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"updated_at": "2021-11-28T01:34:50.025000Z",
"spacegroup": 38
},
{
"id": "mp-1065846",
"created_at": "2022-09-04T14:40:21.135612Z",
"structure_string": "Zr2 Br2\n1.0\n1.774475 3.049985 0.000000\n-1.774475 3.049985 0.000000\n0.000000 2.694846 9.747833\nZr Br\n2 2\ndirect\n0.279555 0.279555 0.620513 Zr\n0.720445 0.720445 0.379487 Zr\n0.858452 0.858452 0.816416 Br\n0.141548 0.141548 0.183584 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 5.386349173186648,
"density_atomic": 0.03791004735011135,
"volume": 105.51292545373862,
"volume_molar": 15.885342227045022,
"formula_full": "Zr2 Br2",
"formula_reduced": "ZrBr",
"formula_anonymous": "AB",
"energy": -25.453058950000003,
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"total_magnetization": 1.01e-05,
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"updated_at": "2021-11-28T01:34:54.077000Z",
"spacegroup": 12
},
{
"id": "mp-13579",
"created_at": "2022-09-04T14:40:21.684932Z",
"structure_string": "Er4 Ge4 Pt4\n1.0\n4.364004 0.000000 0.000000\n0.000000 6.973335 0.000000\n0.000000 0.000000 7.619509\nEr Ge Pt\n4 4 4\ndirect\n0.750000 0.497419 0.796011 Er\n0.250000 0.002581 0.296011 Er\n0.750000 0.997419 0.703989 Er\n0.250000 0.502581 0.203989 Er\n0.250000 0.690911 0.589576 Ge\n0.250000 0.190911 0.910424 Ge\n0.750000 0.309089 0.410424 Ge\n0.750000 0.809089 0.089576 Ge\n0.250000 0.794427 0.916225 Pt\n0.250000 0.294427 0.583775 Pt\n0.750000 0.705573 0.416225 Pt\n0.750000 0.205573 0.083775 Pt\n",
"nsites": 12,
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"elements": [
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"density": 12.460306272703793,
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"volume": 231.87432122409064,
"volume_molar": 11.636498342007746,
"formula_full": "Er4 Ge4 Pt4",
"formula_reduced": "ErGePt",
"formula_anonymous": "ABC",
"energy": -74.6409386,
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"updated_at": "2021-11-28T01:34:54.606000Z",
"spacegroup": 62
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{
"id": "mp-1023593",
"created_at": "2022-09-04T14:40:20.966632Z",
"structure_string": "Mg15 Sn1\n1.0\n3.184080 -5.514989 0.000000\n3.184080 5.514989 0.000000\n0.000000 0.000000 10.472638\nMg Sn\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.999443 0.499722 0.500000 Mg\n0.000039 0.500019 0.000000 Mg\n0.500278 0.499722 0.500000 Mg\n0.499981 0.500019 0.000000 Mg\n0.500278 0.000557 0.500000 Mg\n0.499981 0.999961 0.000000 Mg\n0.166846 0.333693 0.249976 Mg\n0.166846 0.333693 0.750024 Mg\n0.166846 0.833154 0.249976 Mg\n0.166846 0.833154 0.750024 Mg\n0.666307 0.833154 0.249976 Mg\n0.666307 0.833154 0.750024 Mg\n0.666667 0.333333 0.249990 Mg\n0.666667 0.333333 0.750010 Mg\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 16,
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"elements": [
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"density": 2.181914379528243,
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"volume": 367.8025271437527,
"volume_molar": 13.843491189646247,
"formula_full": "Mg15 Sn1",
"formula_reduced": "Mg15Sn",
"formula_anonymous": "AB15",
"energy": -28.32375174,
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"updated_at": "2021-11-28T01:34:55.791000Z",
"spacegroup": 187
},
{
"id": "mp-757902",
"created_at": "2022-09-04T14:40:20.972176Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.151731 0.452149 -0.175890\n0.967016 7.833726 -0.313953\n-0.127435 0.002608 8.756906\nLi Co P O\n4 4 4 16\ndirect\n0.134354 0.969135 0.345360 Li\n0.865664 0.030880 0.654636 Li\n0.179922 0.436345 0.232585 Li\n0.820044 0.563620 0.767451 Li\n0.309912 0.679697 0.557219 Co\n0.690075 0.320311 0.442776 Co\n0.236007 0.191517 0.909050 Co\n0.764026 0.808468 0.090938 Co\n0.242408 0.285164 0.575505 P\n0.757572 0.714836 0.424497 P\n0.240270 0.792553 0.890414 P\n0.759749 0.207449 0.109588 P\n0.060642 0.177254 0.485619 O\n0.939352 0.822755 0.514378 O\n0.011415 0.282893 0.086648 O\n0.988608 0.717080 0.913345 O\n0.120412 0.347608 0.731056 O\n0.879541 0.652387 0.268944 O\n0.264565 0.441238 0.474112 O\n0.735407 0.558778 0.525883 O\n0.148029 0.974577 0.817631 O\n0.851984 0.025396 0.182353 O\n0.421632 0.671097 0.776179 O\n0.578400 0.328898 0.223828 O\n0.391153 0.807949 0.044287 O\n0.608875 0.192091 0.955701 O\n0.530667 0.180779 0.592108 O\n0.469315 0.819246 0.407909 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0575094592996734,
"density_atomic": 0.08013231376797075,
"volume": 349.42208309466946,
"volume_molar": 7.515246318030414,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -203.17296444,
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"spacegroup": 2
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{
"id": "mp-1198305",
"created_at": "2022-09-04T14:40:20.985219Z",
"structure_string": "Ce40 Se56 O4\n1.0\n-7.859915 -7.859915 10.375722\n-7.859915 7.859915 -10.375722\n7.859915 -7.859915 -10.375722\nCe Se O\n40 56 4\ndirect\n0.842373 0.020825 0.417400 Ce\n0.396575 0.075027 0.917400 Ce\n0.342373 0.917400 0.520825 Ce\n0.603425 0.678452 0.020825 Ce\n0.157627 0.979175 0.582600 Ce\n0.603425 0.924973 0.082600 Ce\n0.657627 0.082600 0.479175 Ce\n0.396575 0.321548 0.979175 Ce\n0.103425 0.520825 0.178452 Ce\n0.657627 0.575027 0.678452 Ce\n0.896575 0.417400 0.575027 Ce\n0.157627 0.178452 0.075027 Ce\n0.896575 0.479175 0.821548 Ce\n0.342373 0.424973 0.321548 Ce\n0.103425 0.582600 0.424973 Ce\n0.842373 0.821548 0.924973 Ce\n0.374942 0.805179 0.188966 Ce\n0.383787 0.314025 0.688966 Ce\n0.874942 0.688966 0.305179 Ce\n0.616213 0.930238 0.805179 Ce\n0.625058 0.194821 0.811034 Ce\n0.616213 0.685975 0.311034 Ce\n0.125058 0.311034 0.694821 Ce\n0.383787 0.069762 0.194821 Ce\n0.116213 0.305179 0.430238 Ce\n0.125058 0.814025 0.930238 Ce\n0.883787 0.188966 0.814025 Ce\n0.625058 0.430238 0.314025 Ce\n0.883787 0.694821 0.569762 Ce\n0.874942 0.185975 0.069762 Ce\n0.116213 0.811034 0.185975 Ce\n0.374942 0.569762 0.685975 Ce\n0.481802 0.740901 0.490901 Ce\n0.750000 0.509099 0.990901 Ce\n0.981802 0.990901 0.240901 Ce\n0.250000 0.759099 0.740901 Ce\n0.518198 0.259099 0.509099 Ce\n0.250000 0.490901 0.009099 Ce\n0.018198 0.009099 0.759099 Ce\n0.750000 0.240901 0.259099 Ce\n0.596979 0.620846 0.479808 Se\n0.858962 0.382828 0.979808 Se\n0.096979 0.979808 0.120846 Se\n0.141038 0.523866 0.620846 Se\n0.403021 0.379154 0.520192 Se\n0.141038 0.617172 0.020192 Se\n0.903021 0.020192 0.879154 Se\n0.858962 0.476134 0.379154 Se\n0.641038 0.120846 0.023866 Se\n0.903021 0.882828 0.523866 Se\n0.358962 0.479808 0.882828 Se\n0.403021 0.023866 0.382828 Se\n0.358962 0.879154 0.976134 Se\n0.096979 0.117172 0.476134 Se\n0.641038 0.520192 0.117172 Se\n0.596979 0.976134 0.617172 Se\n0.586892 0.022136 0.249975 Se\n0.227839 0.163083 0.749975 Se\n0.086892 0.749975 0.522136 Se\n0.772161 0.935244 0.022136 Se\n0.413108 0.977864 0.750025 Se\n0.772161 0.836917 0.250025 Se\n0.913108 0.250025 0.477864 Se\n0.227839 0.064756 0.977864 Se\n0.272161 0.522136 0.435244 Se\n0.913108 0.663083 0.935244 Se\n0.727839 0.249975 0.663083 Se\n0.413108 0.435244 0.163083 Se\n0.727839 0.477864 0.564756 Se\n0.086892 0.336917 0.064756 Se\n0.272161 0.750025 0.336917 Se\n0.586892 0.564756 0.836917 Se\n0.890136 0.100649 0.632888 Se\n0.532239 0.242752 0.132888 Se\n0.390136 0.132888 0.600649 Se\n0.467761 0.710513 0.100649 Se\n0.109864 0.899351 0.367112 Se\n0.467761 0.757248 0.867112 Se\n0.609864 0.867112 0.399351 Se\n0.532239 0.289487 0.899351 Se\n0.967761 0.600649 0.210513 Se\n0.609864 0.742752 0.710513 Se\n0.032239 0.632888 0.742752 Se\n0.109864 0.210513 0.242752 Se\n0.032239 0.399351 0.789487 Se\n0.390136 0.257248 0.289487 Se\n0.967761 0.367112 0.257248 Se\n0.890136 0.789487 0.757248 Se\n0.645011 0.250000 0.395011 Se\n0.145011 0.250000 0.895011 Se\n0.145011 0.895011 0.750000 Se\n0.854989 0.104989 0.250000 Se\n0.354989 0.750000 0.604989 Se\n0.854989 0.750000 0.104989 Se\n0.645011 0.395011 0.750000 Se\n0.354989 0.604989 0.250000 Se\n0.750000 0.125000 0.875000 O\n0.750000 0.625000 0.375000 O\n0.250000 0.375000 0.625000 O\n0.250000 0.875000 0.125000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Ce",
"Se",
"O"
],
"chemical_system": "Ce-O-Se",
"density": 6.534966409999572,
"density_atomic": 0.039001919603732324,
"volume": 2563.9763636257126,
"volume_molar": 15.440626567066985,
"formula_full": "Ce40 Se56 O4",
"formula_reduced": "Ce10Se14O",
"formula_anonymous": "AB10C14",
"energy": -674.8476274699999,
"energy_per_atom": -6.748476274699999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.66762747,
"band_gap": 0.0092999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.7380295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.295000Z",
"spacegroup": 142
},
{
"id": "mp-1110912",
"created_at": "2022-09-04T14:40:20.986699Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n0.000000 5.628720 5.628720\n5.628720 0.000000 5.628720\n5.628720 5.628720 0.000000\nK Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750442 0.249558 0.249558 Br\n0.249558 0.249558 0.750442 Br\n0.249558 0.750442 0.750442 Br\n0.249558 0.750442 0.249558 Br\n0.750442 0.249558 0.750442 Br\n0.750442 0.750442 0.249558 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-K-Sb",
"density": 3.665237938929471,
"density_atomic": 0.028037615039557217,
"volume": 356.6637171489578,
"volume_molar": 21.478791086558502,
"formula_full": "K2 Ag1 Sb1 Br6",
"formula_reduced": "K2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.2856934,
"energy_per_atom": -3.22856934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.0816934,
"band_gap": 1.1248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.427000Z",
"spacegroup": 225
}
]
}