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=band_gap&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=43",
"results": [
{
"id": "mp-1028225",
"created_at": "2022-09-04T14:42:26.454019Z",
"structure_string": "K1 Mg14 Al1\n1.0\n6.463491 -0.031520 0.000000\n-3.259043 5.644827 0.000000\n0.000000 0.000000 10.560041\nK Mg Al\n1 14 1\ndirect\n0.166878 0.833439 0.125000 K\n0.165897 0.332948 0.625000 Mg\n0.169753 0.834876 0.625000 Mg\n0.662382 0.339242 0.125000 Mg\n0.667207 0.330947 0.625000 Mg\n0.662382 0.823139 0.125000 Mg\n0.667207 0.836259 0.625000 Mg\n0.333638 0.177305 0.382615 Mg\n0.333638 0.177305 0.867385 Mg\n0.333638 0.656334 0.382615 Mg\n0.333638 0.656334 0.867385 Mg\n0.836208 0.168105 0.365766 Mg\n0.836208 0.168105 0.884234 Mg\n0.822359 0.661180 0.388852 Mg\n0.822359 0.661180 0.861148 Mg\n0.186607 0.343303 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Al"
],
"chemical_system": "Al-K-Mg",
"density": 1.7562659804474274,
"density_atomic": 0.0416448289438403,
"volume": 384.2013619884628,
"volume_molar": 14.460716762988978,
"formula_full": "K1 Mg14 Al1",
"formula_reduced": "KMg14Al",
"formula_anonymous": "ABC14",
"energy": -25.67554941,
"energy_per_atom": -1.604721838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.67554941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.750000Z",
"spacegroup": 38
},
{
"id": "mp-1223379",
"created_at": "2022-09-04T14:42:27.957318Z",
"structure_string": "La8 Ag8 As16\n1.0\n6.155855 0.000000 0.000000\n0.000000 5.955189 0.000000\n0.000000 0.000000 21.432501\nLa Ag As\n8 8 16\ndirect\n0.977915 0.750000 0.366530 La\n0.022085 0.250000 0.633470 La\n0.977915 0.250000 0.133470 La\n0.022085 0.750000 0.866530 La\n0.505803 0.250000 0.371863 La\n0.494197 0.750000 0.628137 La\n0.505803 0.750000 0.128137 La\n0.494197 0.250000 0.871863 La\n0.430191 0.750000 0.437434 Ag\n0.569809 0.250000 0.562566 Ag\n0.430191 0.250000 0.062566 Ag\n0.569809 0.750000 0.937434 Ag\n0.237339 0.500000 0.250000 Ag\n0.762661 0.000000 0.750000 Ag\n0.762661 0.500000 0.750000 Ag\n0.237339 0.000000 0.250000 Ag\n0.792048 0.962002 0.492785 As\n0.207952 0.462002 0.507215 As\n0.792048 0.037998 0.007215 As\n0.207952 0.537998 0.992785 As\n0.207952 0.037998 0.507215 As\n0.792048 0.537998 0.492785 As\n0.207952 0.962002 0.992785 As\n0.792048 0.462002 0.007215 As\n0.015793 0.250000 0.335006 As\n0.984207 0.750000 0.664994 As\n0.015793 0.750000 0.164994 As\n0.984207 0.250000 0.835006 As\n0.517738 0.750000 0.319352 As\n0.482262 0.250000 0.680648 As\n0.517738 0.250000 0.180648 As\n0.482262 0.750000 0.819352 As\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Ag",
"As"
],
"chemical_system": "Ag-As-La",
"density": 6.7058445831054945,
"density_atomic": 0.04072801039259928,
"volume": 785.7000548648148,
"volume_molar": 14.786238517298868,
"formula_full": "La8 Ag8 As16",
"formula_reduced": "LaAgAs2",
"formula_anonymous": "ABC2",
"energy": -158.34546748,
"energy_per_atom": -4.94829585875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.34546748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.350000Z",
"spacegroup": 57
},
{
"id": "mp-1196534",
"created_at": "2022-09-04T14:42:27.055224Z",
"structure_string": "Mn20 Fe8 B4 C8\n1.0\n4.403352 0.000000 0.000000\n0.000000 6.762801 0.000000\n0.000000 0.000000 12.038457\nMn Fe B C\n20 8 4 8\ndirect\n0.752979 0.250000 0.093316 Mn\n0.252979 0.250000 0.406684 Mn\n0.247021 0.750000 0.906684 Mn\n0.747021 0.750000 0.593316 Mn\n0.558943 0.062088 0.691259 Mn\n0.058943 0.437912 0.808741 Mn\n0.441057 0.562088 0.308741 Mn\n0.941057 0.937912 0.191259 Mn\n0.441057 0.937912 0.308741 Mn\n0.941057 0.562088 0.191259 Mn\n0.558943 0.437912 0.691259 Mn\n0.058943 0.062088 0.808741 Mn\n0.752598 0.061839 0.475613 Mn\n0.252598 0.438161 0.024387 Mn\n0.247402 0.561839 0.524387 Mn\n0.747402 0.938161 0.975613 Mn\n0.247402 0.938161 0.524387 Mn\n0.747402 0.561839 0.975613 Mn\n0.752598 0.438161 0.475613 Mn\n0.252598 0.061839 0.024387 Mn\n0.549400 0.250000 0.870317 Fe\n0.049400 0.250000 0.629683 Fe\n0.450600 0.750000 0.129683 Fe\n0.950600 0.750000 0.370317 Fe\n0.768819 0.250000 0.298301 Fe\n0.268819 0.250000 0.201699 Fe\n0.231181 0.750000 0.701699 Fe\n0.731181 0.750000 0.798301 Fe\n0.959294 0.250000 0.941507 B\n0.459294 0.250000 0.558493 B\n0.040706 0.750000 0.058493 B\n0.540706 0.750000 0.441507 B\n0.526248 0.026737 0.153981 C\n0.026248 0.473263 0.346019 C\n0.473752 0.526737 0.846019 C\n0.973752 0.973263 0.653981 C\n0.473752 0.973263 0.846019 C\n0.973752 0.526737 0.653981 C\n0.526248 0.473263 0.153981 C\n0.026248 0.026737 0.346019 C\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"B",
"C"
],
"chemical_system": "B-C-Fe-Mn",
"density": 7.804222282012492,
"density_atomic": 0.1115781492087261,
"volume": 358.4931304531063,
"volume_molar": 5.397240232704122,
"formula_full": "Mn20 Fe8 B4 C8",
"formula_reduced": "Mn5Fe2BC2",
"formula_anonymous": "AB2C2D5",
"energy": -354.89914308,
"energy_per_atom": -8.872478576999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.89914308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.388000Z",
"spacegroup": 62
},
{
"id": "mp-21064",
"created_at": "2022-09-04T14:42:27.858028Z",
"structure_string": "Eu1 Ni2 B2 C1\n1.0\n-1.832359 1.832359 5.028822\n1.832359 -1.832359 5.028822\n1.832359 1.832359 -5.028822\nEu Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.352463 0.352463 0.000000 B\n0.647537 0.647537 0.000000 B\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Eu",
"Ni",
"B",
"C"
],
"chemical_system": "B-C-Eu-Ni",
"density": 7.449389618785333,
"density_atomic": 0.08883904148426126,
"volume": 67.53787411205873,
"volume_molar": 6.778709742232961,
"formula_full": "Eu1 Ni2 B2 C1",
"formula_reduced": "EuNi2B2C",
"formula_anonymous": "ABC2D2",
"energy": -46.57833513,
"energy_per_atom": -7.763055855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.57833513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8063293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.824000Z",
"spacegroup": 139
},
{
"id": "mp-1188147",
"created_at": "2022-09-04T14:42:27.861586Z",
"structure_string": "B16 Os4\n1.0\n2.671199 -4.626652 0.000000\n2.671199 4.626652 0.000000\n0.000000 0.000000 6.451084\nB Os\n16 4\ndirect\n0.334637 0.334637 0.500000 B\n0.665363 0.000000 0.500000 B\n0.000000 0.665363 0.500000 B\n0.665363 0.665363 0.500000 B\n0.000000 0.334637 0.500000 B\n0.334637 0.000000 0.500000 B\n0.665363 0.665363 0.000000 B\n0.334637 0.000000 0.000000 B\n0.000000 0.334637 0.000000 B\n0.334637 0.334637 0.000000 B\n0.000000 0.665363 0.000000 B\n0.665363 0.000000 0.000000 B\n0.333333 0.666667 0.883706 B\n0.666667 0.333333 0.116294 B\n0.666667 0.333333 0.383706 B\n0.333333 0.666667 0.616294 B\n0.333333 0.666667 0.250000 Os\n0.666667 0.333333 0.750000 Os\n0.000000 0.000000 0.250000 Os\n0.000000 0.000000 0.750000 Os\n",
"nsites": 20,
"nelements": 2,
"elements": [
"B",
"Os"
],
"chemical_system": "B-Os",
"density": 9.725497846514457,
"density_atomic": 0.12542792133819375,
"volume": 159.4541294045176,
"volume_molar": 4.8012760601863,
"formula_full": "B16 Os4",
"formula_reduced": "B4Os",
"formula_anonymous": "AB4",
"energy": -138.68149163,
"energy_per_atom": -6.934074581500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.68149163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.637000Z",
"spacegroup": 194
},
{
"id": "mp-1093793",
"created_at": "2022-09-04T14:42:27.870236Z",
"structure_string": "Ti2 Be1 Tc1\n1.0\n-4.753049 6.075419 8.893136\n4.753049 -6.075419 8.893136\n4.753049 6.075419 -8.893136\nTi Be Tc\n2 1 1\ndirect\n0.000000 0.277440 0.277440 Ti\n0.000000 0.722560 0.722560 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Be",
"Tc"
],
"chemical_system": "Be-Tc-Ti",
"density": 0.32774670200123024,
"density_atomic": 0.003894005311052937,
"volume": 1027.219965172159,
"volume_molar": 154.65158054372597,
"formula_full": "Ti2 Be1 Tc1",
"formula_reduced": "Ti2BeTc",
"formula_anonymous": "ABC2",
"energy": -17.09748212,
"energy_per_atom": -4.27437053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.09748212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.23128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.606000Z",
"spacegroup": 71
},
{
"id": "mp-1215928",
"created_at": "2022-09-04T14:42:27.888369Z",
"structure_string": "Y1 Co4 Ge1\n1.0\n2.479950 -4.264159 0.000000\n2.479950 4.264159 0.000000\n0.000000 0.000000 3.998510\nY Co Ge\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.667564 0.332436 0.000000 Co\n0.332436 0.667564 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Y",
"density": 7.800811882708803,
"density_atomic": 0.07094907755222699,
"volume": 84.5676956910861,
"volume_molar": 8.487976120009435,
"formula_full": "Y1 Co4 Ge1",
"formula_reduced": "YCo4Ge",
"formula_anonymous": "ABC4",
"energy": -40.98000515,
"energy_per_atom": -6.8300008583333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.98000515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9465744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.733000Z",
"spacegroup": 65
},
{
"id": "mp-1214546",
"created_at": "2022-09-04T14:42:27.060385Z",
"structure_string": "Ba6 Yb2 B18 O36\n1.0\n3.645060 -6.313428 0.000000\n3.645060 6.313428 0.000000\n0.000000 0.000000 17.529937\nBa Yb B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.868180 Ba\n0.333333 0.666667 0.131820 Ba\n0.333333 0.666667 0.368180 Ba\n0.666667 0.333333 0.631820 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.549763 0.835013 0.917955 B\n0.450237 0.164987 0.082045 B\n0.285250 0.450237 0.917955 B\n0.450237 0.164987 0.417955 B\n0.714750 0.549763 0.082045 B\n0.549763 0.835013 0.582045 B\n0.164987 0.714750 0.917955 B\n0.714750 0.549763 0.417955 B\n0.835013 0.285250 0.082045 B\n0.285250 0.450237 0.582045 B\n0.835013 0.285250 0.417955 B\n0.164987 0.714750 0.582045 B\n0.504274 0.621977 0.750000 B\n0.495726 0.378023 0.250000 B\n0.117703 0.495726 0.750000 B\n0.882297 0.504274 0.250000 B\n0.378023 0.882297 0.750000 B\n0.621977 0.117703 0.250000 B\n0.541390 0.832484 0.750000 O\n0.458610 0.167516 0.250000 O\n0.291095 0.458610 0.750000 O\n0.708905 0.541390 0.250000 O\n0.167516 0.708905 0.750000 O\n0.832484 0.291095 0.250000 O\n0.920524 0.333515 0.750000 O\n0.079476 0.666485 0.250000 O\n0.412991 0.079476 0.750000 O\n0.587009 0.920524 0.250000 O\n0.666485 0.587009 0.750000 O\n0.333515 0.412991 0.250000 O\n0.747136 0.995778 0.917052 O\n0.252864 0.004222 0.082948 O\n0.248642 0.252864 0.917052 O\n0.252864 0.004222 0.417052 O\n0.751358 0.747136 0.082948 O\n0.747136 0.995778 0.582948 O\n0.004222 0.751358 0.917052 O\n0.751358 0.747136 0.417052 O\n0.995778 0.248642 0.082948 O\n0.248642 0.252864 0.582948 O\n0.995778 0.248642 0.417052 O\n0.004222 0.751358 0.582948 O\n0.497212 0.620602 0.918467 O\n0.502788 0.379398 0.081533 O\n0.123390 0.502788 0.918467 O\n0.502788 0.379398 0.418467 O\n0.876610 0.497212 0.081533 O\n0.497212 0.620602 0.581533 O\n0.379398 0.876610 0.918467 O\n0.876610 0.497212 0.418467 O\n0.620602 0.123390 0.081533 O\n0.123390 0.502788 0.581533 O\n0.620602 0.123390 0.418467 O\n0.379398 0.876610 0.581533 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"B",
"O"
],
"chemical_system": "B-Ba-O-Yb",
"density": 3.994008435930165,
"density_atomic": 0.07684425863316956,
"volume": 806.8267051149338,
"volume_molar": 7.8368128824663605,
"formula_full": "Ba6 Yb2 B18 O36",
"formula_reduced": "Ba3Yb(BO2)9",
"formula_anonymous": "AB3C9D18",
"energy": -500.17263859,
"energy_per_atom": -8.067300622419355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.44063859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3718885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.594000Z",
"spacegroup": 176
},
{
"id": "mp-1179445",
"created_at": "2022-09-04T14:42:27.879487Z",
"structure_string": "Sm6 Ge2 O16\n1.0\n10.486337 0.000000 0.000000\n0.000000 5.463769 0.000000\n0.000000 1.712413 6.071932\nSm Ge O\n6 2 16\ndirect\n0.750000 0.788768 0.674973 Sm\n0.250000 0.211232 0.325027 Sm\n0.950789 0.685162 0.201037 Sm\n0.450789 0.314838 0.798963 Sm\n0.049211 0.314838 0.798963 Sm\n0.549211 0.685162 0.201037 Sm\n0.750000 0.191857 0.000343 Ge\n0.250000 0.808143 0.999657 Ge\n0.750000 0.003841 0.286710 O\n0.250000 0.996159 0.713290 O\n0.530658 0.703774 0.563597 O\n0.030658 0.296226 0.436403 O\n0.469342 0.296226 0.436403 O\n0.969342 0.703774 0.563597 O\n0.373932 0.984486 0.118495 O\n0.873932 0.015514 0.881505 O\n0.626068 0.015514 0.881505 O\n0.126068 0.984486 0.118495 O\n0.367632 0.544246 0.040641 O\n0.867632 0.455754 0.959359 O\n0.632368 0.455754 0.959359 O\n0.132368 0.544246 0.040641 O\n0.750000 0.570590 0.391747 O\n0.250000 0.429410 0.608253 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sm",
"density": 6.221482785841636,
"density_atomic": 0.0689871497584275,
"volume": 347.8908765478914,
"volume_molar": 8.729365948713273,
"formula_full": "Sm6 Ge2 O16",
"formula_reduced": "Sm3GeO8",
"formula_anonymous": "AB3C8",
"energy": -184.61737714,
"energy_per_atom": -7.692390714166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.62537714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.432000Z",
"spacegroup": 11
},
{
"id": "mp-1038258",
"created_at": "2022-09-04T14:42:26.363952Z",
"structure_string": "Mg30 Al1 Sn1 O32\n1.0\n8.581972 0.000000 0.000000\n0.000000 8.581972 0.000000\n0.000000 0.000000 8.659912\nMg Al Sn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253321 0.247481 Mg\n0.000000 0.253321 0.752519 Mg\n0.000000 0.746679 0.247481 Mg\n0.000000 0.746679 0.752519 Mg\n0.500000 0.250553 0.249953 Mg\n0.500000 0.250553 0.750047 Mg\n0.500000 0.749447 0.249953 Mg\n0.500000 0.749447 0.750047 Mg\n0.253321 0.000000 0.247481 Mg\n0.253321 0.000000 0.752519 Mg\n0.250553 0.500000 0.249953 Mg\n0.250553 0.500000 0.750047 Mg\n0.746679 0.000000 0.247481 Mg\n0.746679 0.000000 0.752519 Mg\n0.749447 0.500000 0.249953 Mg\n0.749447 0.500000 0.750047 Mg\n0.250758 0.250758 0.000000 Mg\n0.254209 0.254209 0.500000 Mg\n0.250758 0.749242 0.000000 Mg\n0.254209 0.745791 0.500000 Mg\n0.749242 0.250758 0.000000 Mg\n0.745791 0.254209 0.500000 Mg\n0.749242 0.749242 0.000000 Mg\n0.745791 0.745791 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Sn\n0.243538 0.000000 0.000000 O\n0.271796 0.000000 0.500000 O\n0.249264 0.500000 0.000000 O\n0.253290 0.500000 0.500000 O\n0.756462 0.000000 0.000000 O\n0.728204 0.000000 0.500000 O\n0.750736 0.500000 0.000000 O\n0.746710 0.500000 0.500000 O\n0.249738 0.249738 0.250273 O\n0.249738 0.249738 0.749727 O\n0.249738 0.750262 0.250273 O\n0.249738 0.750262 0.749727 O\n0.750262 0.249738 0.250273 O\n0.750262 0.249738 0.749727 O\n0.750262 0.750262 0.250273 O\n0.750262 0.750262 0.749727 O\n0.000000 0.000000 0.207433 O\n0.000000 0.000000 0.792567 O\n0.000000 0.500000 0.244235 O\n0.000000 0.500000 0.755765 O\n0.500000 0.000000 0.244235 O\n0.500000 0.000000 0.755765 O\n0.500000 0.500000 0.248364 O\n0.500000 0.500000 0.751636 O\n0.000000 0.243538 0.000000 O\n0.000000 0.271796 0.500000 O\n0.000000 0.756462 0.000000 O\n0.000000 0.728204 0.500000 O\n0.500000 0.249264 0.000000 O\n0.500000 0.253290 0.500000 O\n0.500000 0.750736 0.000000 O\n0.500000 0.746710 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Mg-O-Sn",
"density": 3.610623967403322,
"density_atomic": 0.10034420780431053,
"volume": 637.8046266986496,
"volume_molar": 6.0014831864976905,
"formula_full": "Mg30 Al1 Sn1 O32",
"formula_reduced": "Mg30AlSnO32",
"formula_anonymous": "ABC30D32",
"energy": -401.48329052,
"energy_per_atom": -6.273176414375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.49929052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8271474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.839000Z",
"spacegroup": 123
},
{
"id": "mp-1193494",
"created_at": "2022-09-04T14:42:27.900634Z",
"structure_string": "Mn4 Ag4 P4 O16\n1.0\n-0.675114 -5.698234 1.244289\n0.031814 0.003836 6.698301\n-9.472298 -0.106808 2.624077\nMn Ag P O\n4 4 4 16\ndirect\n0.657997 0.066879 0.211287 Mn\n0.341960 0.933078 0.788716 Mn\n0.222091 0.830234 0.429356 Mn\n0.777889 0.169779 0.570652 Mn\n0.304977 0.621198 0.124634 Ag\n0.695033 0.378816 0.875369 Ag\n0.828165 0.523550 0.240627 Ag\n0.171849 0.476429 0.759379 Ag\n0.312628 0.288349 0.466063 P\n0.687379 0.711662 0.533936 P\n0.187801 0.147523 0.090056 P\n0.812195 0.852476 0.909940 P\n0.132773 0.158933 0.448242 O\n0.867216 0.841089 0.551766 O\n0.348493 0.235652 0.628036 O\n0.651541 0.764350 0.371961 O\n0.230967 0.523548 0.408081 O\n0.769050 0.476466 0.591920 O\n0.563186 0.214556 0.389916 O\n0.436806 0.785447 0.610074 O\n0.234657 0.929878 0.198509 O\n0.765388 0.070133 0.801494 O\n0.221084 0.121907 0.936565 O\n0.778925 0.878070 0.063437 O\n0.929924 0.258068 0.128564 O\n0.070058 0.741902 0.871432 O\n0.370180 0.278938 0.105924 O\n0.629790 0.721091 0.894065 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Mn-O-P",
"density": 4.735454654695391,
"density_atomic": 0.07744001654930226,
"volume": 361.5701706645914,
"volume_molar": 7.776523079854972,
"formula_full": "Mn4 Ag4 P4 O16",
"formula_reduced": "MnAgPO4",
"formula_anonymous": "ABCD4",
"energy": -208.17470266,
"energy_per_atom": -7.434810809285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.51070266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.282000Z",
"spacegroup": 2
},
{
"id": "mp-1096354",
"created_at": "2022-09-04T14:42:39.359273Z",
"structure_string": "Ta2 Fe1 Re1\n1.0\n-4.612847 5.119418 7.214874\n4.612847 -5.119418 7.214874\n4.612847 5.119418 -7.214874\nTa Fe Re\n2 1 1\ndirect\n0.000000 0.246299 0.246299 Ta\n0.000000 0.753701 0.753701 Ta\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Re"
],
"chemical_system": "Fe-Re-Ta",
"density": 1.471533281033202,
"density_atomic": 0.005869236474670605,
"volume": 681.5196520471582,
"volume_molar": 102.60518188335521,
"formula_full": "Ta2 Fe1 Re1",
"formula_reduced": "Ta2FeRe",
"formula_anonymous": "ABC2",
"energy": -26.68725984,
"energy_per_atom": -6.67181496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.68725984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.413000Z",
"spacegroup": 71
}
]
}