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=volume_molar&page=10195",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10193",
"results": [
{
"id": "mp-862993",
"created_at": "2022-09-04T14:42:04.684163Z",
"structure_string": "Er2 Mg2 Sn2\n1.0\n-2.187669 2.187669 7.923502\n2.187669 -2.187669 7.923502\n2.187669 2.187669 -7.923502\nEr Mg Sn\n2 2 2\ndirect\n0.667627 0.667627 0.000000 Er\n0.332373 0.332373 0.000000 Er\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.136640 0.136640 0.000000 Sn\n0.863360 0.863360 0.000000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Sn"
],
"chemical_system": "Er-Mg-Sn",
"density": 6.793351541620208,
"density_atomic": 0.03955586278251258,
"volume": 151.68421513112756,
"volume_molar": 15.224394909829533,
"formula_full": "Er2 Mg2 Sn2",
"formula_reduced": "ErMgSn",
"formula_anonymous": "ABC",
"energy": -23.55891778,
"energy_per_atom": -3.926486296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55891778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.154000Z",
"spacegroup": 139
},
{
"id": "mp-1192204",
"created_at": "2022-09-04T14:43:50.092810Z",
"structure_string": "Hg4 N4 Cl12 O4\n1.0\n10.483269 0.000000 0.000000\n0.000000 2.899572 0.000000\n0.000000 0.000000 19.960690\nHg N Cl O\n4 4 12 4\ndirect\n0.578357 0.250000 0.599421 Hg\n0.078357 0.250000 0.900579 Hg\n0.421643 0.750000 0.400579 Hg\n0.921643 0.750000 0.099421 Hg\n0.066283 0.750000 0.634720 N\n0.566283 0.750000 0.865280 N\n0.933717 0.250000 0.365280 N\n0.433717 0.250000 0.134720 N\n0.431342 0.250000 0.691375 Cl\n0.931342 0.250000 0.808625 Cl\n0.568658 0.750000 0.308625 Cl\n0.068658 0.750000 0.191375 Cl\n0.784927 0.750000 0.656386 Cl\n0.284927 0.750000 0.843614 Cl\n0.215073 0.250000 0.343614 Cl\n0.715073 0.250000 0.156386 Cl\n0.667131 0.250000 0.486987 Cl\n0.167131 0.250000 0.013013 Cl\n0.332869 0.750000 0.513013 Cl\n0.832869 0.750000 0.986987 Cl\n0.098332 0.250000 0.632875 O\n0.598332 0.250000 0.867125 O\n0.901668 0.750000 0.367125 O\n0.401668 0.750000 0.132875 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 3.68871367489956,
"density_atomic": 0.039555334787202266,
"volume": 606.7449594122753,
"volume_molar": 15.224598129171703,
"formula_full": "Hg4 N4 Cl12 O4",
"formula_reduced": "HgNCl3O",
"formula_anonymous": "ABCD3",
"energy": -72.44476428,
"energy_per_atom": -3.018531845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.32876428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0267739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.846000Z",
"spacegroup": 62
},
{
"id": "mp-10518",
"created_at": "2022-09-04T14:47:24.429094Z",
"structure_string": "K1 V1 P2 S7\n1.0\n4.895354 4.331057 0.000000\n-4.895354 4.331057 0.000000\n0.000000 0.929138 6.558131\nK V P S\n1 1 2 7\ndirect\n0.112304 0.887696 0.500000 K\n0.497762 0.502238 0.000000 V\n0.052024 0.348752 0.919024 P\n0.651248 0.947976 0.080976 P\n0.981796 0.018204 0.000000 S\n0.537245 0.181119 0.217282 S\n0.312167 0.368192 0.722157 S\n0.631808 0.687833 0.277843 S\n0.152055 0.473689 0.170255 S\n0.526311 0.847945 0.829745 S\n0.818881 0.462755 0.782718 S\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"S"
],
"chemical_system": "K-P-S-V",
"density": 2.247809271159909,
"density_atomic": 0.039555292462171564,
"volume": 278.0917372945675,
"volume_molar": 15.224614419825699,
"formula_full": "K1 V1 P2 S7",
"formula_reduced": "KVP2S7",
"formula_anonymous": "ABC2D7",
"energy": -59.89374917,
"energy_per_atom": -5.444886288181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.37274916999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.257000Z",
"spacegroup": 5
},
{
"id": "mp-1016300",
"created_at": "2022-09-04T14:42:21.651360Z",
"structure_string": "Sr2 Mg12 Cr2\n1.0\n5.203081 0.000000 0.000000\n0.000000 6.682449 0.000000\n0.000000 0.000000 11.633869\nSr Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.329062 Sr\n0.000000 0.000000 0.829062 Sr\n0.000000 0.261544 0.081671 Mg\n0.000000 0.738456 0.081671 Mg\n0.000000 0.000000 0.337925 Mg\n0.500000 0.765476 0.425155 Mg\n0.500000 0.234524 0.425155 Mg\n0.500000 0.000000 0.166928 Mg\n0.000000 0.761544 0.581671 Mg\n0.000000 0.238456 0.581671 Mg\n0.000000 0.500000 0.837925 Mg\n0.500000 0.265476 0.925155 Mg\n0.500000 0.734524 0.925155 Mg\n0.500000 0.500000 0.666928 Mg\n0.500000 0.500000 0.152433 Cr\n0.500000 0.000000 0.652433 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Sr",
"density": 2.3435962679060887,
"density_atomic": 0.03955483466705188,
"volume": 404.5017539493743,
"volume_molar": 15.224790624687612,
"formula_full": "Sr2 Mg12 Cr2",
"formula_reduced": "SrMg6Cr",
"formula_anonymous": "ABC6",
"energy": -38.27412618,
"energy_per_atom": -2.39213288625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.27412618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9290803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.154000Z",
"spacegroup": 38
},
{
"id": "mp-10105",
"created_at": "2022-09-04T14:39:35.851554Z",
"structure_string": "U2 Te2 As2\n1.0\n4.127574 0.000000 0.000000\n0.000000 4.127574 0.000000\n0.000000 0.000000 8.903682\nU Te As\n2 2 2\ndirect\n0.000000 0.500000 0.246061 U\n0.500000 0.000000 0.753939 U\n0.000000 0.500000 0.629586 Te\n0.500000 0.000000 0.370414 Te\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Te",
"As"
],
"chemical_system": "As-Te-U",
"density": 9.645292993673285,
"density_atomic": 0.03955413337241309,
"volume": 151.6908471614924,
"volume_molar": 15.225060560169227,
"formula_full": "U2 Te2 As2",
"formula_reduced": "UTeAs",
"formula_anonymous": "ABC",
"energy": -43.00069517,
"energy_per_atom": -7.166782528333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.15669517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7413738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.669000Z",
"spacegroup": 129
},
{
"id": "mp-1205915",
"created_at": "2022-09-04T14:44:21.615356Z",
"structure_string": "Rb3 Tb1 F6\n1.0\n-3.624387 3.624387 4.811545\n3.624387 -3.624387 4.811545\n3.624387 3.624387 -4.811545\nRb Tb F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.302190 0.302190 F\n0.000000 0.697810 0.697810 F\n0.302190 0.000000 0.302190 F\n0.697810 0.000000 0.697810 F\n0.231239 0.231239 0.000000 F\n0.768761 0.768761 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tb",
"F"
],
"chemical_system": "F-Rb-Tb",
"density": 3.476586572021627,
"density_atomic": 0.039553628371173905,
"volume": 252.82130645915282,
"volume_molar": 15.225254946241154,
"formula_full": "Rb3 Tb1 F6",
"formula_reduced": "Rb3TbF6",
"formula_anonymous": "AB3C6",
"energy": -53.97784121,
"energy_per_atom": -5.397784121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.20584121,
"band_gap": 4.8287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.530000Z",
"spacegroup": 139
},
{
"id": "mp-567370",
"created_at": "2022-09-04T14:45:00.802825Z",
"structure_string": "Ce6 Se8\n1.0\n-4.456158 4.456158 4.456158\n4.456158 -4.456158 4.456158\n4.456158 4.456158 -4.456158\nCe Se\n6 8\ndirect\n0.250000 0.125000 0.875000 Ce\n0.125000 0.875000 0.250000 Ce\n0.750000 0.375000 0.625000 Ce\n0.875000 0.250000 0.125000 Ce\n0.625000 0.750000 0.375000 Ce\n0.375000 0.625000 0.750000 Ce\n0.500000 0.000000 0.651393 Se\n0.000000 0.651393 0.500000 Se\n0.651393 0.500000 0.000000 Se\n0.000000 0.151393 0.500000 Se\n0.848607 0.848607 0.848607 Se\n0.348607 0.348607 0.348607 Se\n0.151393 0.500000 0.000000 Se\n0.500000 0.000000 0.151393 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.907582694790651,
"density_atomic": 0.039553625866791446,
"volume": 353.94985145354684,
"volume_molar": 15.225255910245357,
"formula_full": "Ce6 Se8",
"formula_reduced": "Ce3Se4",
"formula_anonymous": "A3B4",
"energy": -93.15690756,
"energy_per_atom": -6.654064825714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.38090756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9418715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.803000Z",
"spacegroup": 220
},
{
"id": "mp-28304",
"created_at": "2022-09-04T14:46:09.353031Z",
"structure_string": "Ca6 Al4 As8\n1.0\n4.071539 6.758396 0.000000\n-4.071539 6.758396 0.000000\n0.000000 0.492494 8.269069\nCa Al As\n6 4 8\ndirect\n0.847765 0.152235 0.750000 Ca\n0.365762 0.914324 0.861851 Ca\n0.634238 0.085676 0.138149 Ca\n0.914324 0.365762 0.361851 Ca\n0.152235 0.847765 0.250000 Ca\n0.085676 0.634238 0.638149 Ca\n0.582326 0.808552 0.457349 Al\n0.191448 0.417674 0.042651 Al\n0.417674 0.191448 0.542651 Al\n0.808552 0.582326 0.957349 Al\n0.735192 0.557684 0.670994 As\n0.442316 0.264808 0.829006 As\n0.557684 0.735192 0.170994 As\n0.264808 0.442316 0.329006 As\n0.999520 0.771115 0.963292 As\n0.228885 0.000480 0.536708 As\n0.000480 0.228885 0.036708 As\n0.771115 0.999520 0.463292 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Al",
"As"
],
"chemical_system": "Al-As-Ca",
"density": 3.4582932249411846,
"density_atomic": 0.03955338525027721,
"volume": 455.08114883475986,
"volume_molar": 15.225348530585743,
"formula_full": "Ca6 Al4 As8",
"formula_reduced": "Ca3(AlAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -79.3050935,
"energy_per_atom": -4.405838527777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.3050935,
"band_gap": 1.1854999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.441000Z",
"spacegroup": 15
},
{
"id": "mp-1224151",
"created_at": "2022-09-04T14:45:29.075343Z",
"structure_string": "In3 Sn3 Au4\n1.0\n-2.400787 -4.139352 0.015567\n-2.400787 4.139352 -0.015567\n0.000000 0.049256 -12.720623\nIn Sn Au\n3 3 4\ndirect\n0.667934 0.332066 0.416365 In\n0.332473 0.667527 0.586601 In\n0.332881 0.667119 0.908854 In\n0.666950 0.333050 0.087364 Sn\n0.000374 0.999626 0.748374 Sn\n0.999448 0.000552 0.252588 Sn\n0.667121 0.332879 0.640103 Au\n0.333128 0.666872 0.360508 Au\n0.332946 0.667054 0.135411 Au\n0.666746 0.333254 0.863831 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"Sn",
"Au"
],
"chemical_system": "Au-In-Sn",
"density": 9.776094372122657,
"density_atomic": 0.039553230202976374,
"volume": 252.8238515206655,
"volume_molar": 15.225408213427876,
"formula_full": "In3 Sn3 Au4",
"formula_reduced": "In3Sn3Au4",
"formula_anonymous": "A3B3C4",
"energy": -35.04564621,
"energy_per_atom": -3.504564621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.04564621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.128000Z",
"spacegroup": 156
},
{
"id": "mp-1201003",
"created_at": "2022-09-04T14:42:23.235210Z",
"structure_string": "Cs16 Fe4 O16\n1.0\n7.066930 0.000000 0.000000\n0.000000 11.159752 0.000000\n0.000000 1.938681 11.540882\nCs Fe O\n16 4 16\ndirect\n0.614670 0.840231 0.006674 Cs\n0.114670 0.159769 0.493326 Cs\n0.385330 0.159769 0.993326 Cs\n0.885330 0.840231 0.506674 Cs\n0.422572 0.937449 0.328322 Cs\n0.922572 0.062551 0.171678 Cs\n0.577428 0.062551 0.671678 Cs\n0.077428 0.937449 0.828322 Cs\n0.209909 0.390953 0.218114 Cs\n0.709909 0.609047 0.281886 Cs\n0.790091 0.609047 0.781886 Cs\n0.290091 0.390953 0.718114 Cs\n0.236894 0.596815 0.434114 Cs\n0.736894 0.403185 0.065886 Cs\n0.763106 0.403185 0.565886 Cs\n0.263106 0.596815 0.934114 Cs\n0.126686 0.761553 0.146620 Fe\n0.626686 0.238447 0.353380 Fe\n0.873314 0.238447 0.853380 Fe\n0.373314 0.761553 0.646620 Fe\n0.339460 0.663968 0.170442 O\n0.839460 0.336032 0.329558 O\n0.660540 0.336032 0.829558 O\n0.160540 0.663968 0.670442 O\n0.222315 0.906762 0.076190 O\n0.722315 0.093238 0.423810 O\n0.777685 0.093238 0.923810 O\n0.277685 0.906762 0.576190 O\n0.994780 0.800142 0.272259 O\n0.494780 0.199858 0.227741 O\n0.005220 0.199858 0.727741 O\n0.505220 0.800142 0.772259 O\n0.541234 0.669080 0.574528 O\n0.041234 0.330920 0.925472 O\n0.458766 0.330920 0.425472 O\n0.958766 0.669080 0.074528 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"O"
],
"chemical_system": "Cs-Fe-O",
"density": 4.754178114024963,
"density_atomic": 0.03955288505249925,
"volume": 910.1738078579239,
"volume_molar": 15.22554107496003,
"formula_full": "Cs16 Fe4 O16",
"formula_reduced": "Cs4FeO4",
"formula_anonymous": "AB4C4",
"energy": -181.50825648,
"energy_per_atom": -5.041896013333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.49225648,
"band_gap": 2.0001999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9962877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.218000Z",
"spacegroup": 14
},
{
"id": "mp-710380",
"created_at": "2022-09-04T14:43:23.702236Z",
"structure_string": "Al8 Si16 H8 C48 N8 Cl24\n1.0\n9.520081 0.000000 0.000000\n0.000000 16.672593 0.000000\n0.000000 0.000000 17.840705\nAl Si H C N Cl\n8 16 8 48 8 24\ndirect\n0.029338 0.903772 0.865596 Al\n0.470662 0.096228 0.365596 Al\n0.529338 0.596228 0.134404 Al\n0.970662 0.403772 0.634404 Al\n0.970662 0.096228 0.134404 Al\n0.529338 0.903772 0.634404 Al\n0.470662 0.403772 0.865596 Al\n0.029338 0.596228 0.365596 Al\n0.162059 0.815892 0.117955 Si\n0.337941 0.184108 0.617955 Si\n0.662059 0.684108 0.882045 Si\n0.837941 0.315892 0.382045 Si\n0.837941 0.184108 0.882045 Si\n0.662059 0.815892 0.382045 Si\n0.337941 0.315892 0.117955 Si\n0.162059 0.684108 0.617955 Si\n0.359288 0.932597 0.902559 Si\n0.140712 0.067403 0.402559 Si\n0.859288 0.567403 0.097441 Si\n0.640712 0.432597 0.597441 Si\n0.640712 0.067403 0.097441 Si\n0.859288 0.932597 0.597441 Si\n0.140712 0.432597 0.902559 Si\n0.359288 0.567403 0.402559 Si\n0.166271 0.981902 0.959782 H\n0.333729 0.018098 0.459782 H\n0.666271 0.518098 0.040218 H\n0.833729 0.481902 0.540218 H\n0.833729 0.018098 0.040218 H\n0.666271 0.981902 0.540218 H\n0.333729 0.481902 0.959782 H\n0.166271 0.518098 0.459782 H\n0.004454 0.777054 0.179345 C\n0.495546 0.222946 0.679345 C\n0.504454 0.722946 0.820655 C\n0.995546 0.277054 0.320655 C\n0.995546 0.222946 0.820655 C\n0.504454 0.777054 0.320655 C\n0.495546 0.277054 0.179345 C\n0.004454 0.722946 0.679345 C\n0.016791 0.729623 0.116222 C\n0.483209 0.270377 0.616222 C\n0.516791 0.770377 0.883778 C\n0.983209 0.229623 0.383778 C\n0.983209 0.270377 0.883778 C\n0.516791 0.729623 0.383778 C\n0.483209 0.229623 0.116222 C\n0.016791 0.770377 0.616222 C\n0.485224 0.967078 0.977409 C\n0.014776 0.032922 0.477409 C\n0.985224 0.532922 0.022591 C\n0.514776 0.467078 0.522591 C\n0.514776 0.032922 0.022591 C\n0.985224 0.967078 0.522591 C\n0.014776 0.467078 0.977409 C\n0.485224 0.532922 0.477409 C\n0.474823 0.839559 0.914184 C\n0.025177 0.160441 0.414184 C\n0.974823 0.660441 0.085816 C\n0.525177 0.339559 0.585816 C\n0.525177 0.160441 0.085816 C\n0.974823 0.839559 0.585816 C\n0.025177 0.339559 0.914184 C\n0.474823 0.660441 0.414184 C\n0.067974 0.836000 0.214075 C\n0.432026 0.164000 0.714075 C\n0.567974 0.664000 0.785925 C\n0.932026 0.336000 0.285925 C\n0.932026 0.164000 0.785925 C\n0.567974 0.836000 0.285925 C\n0.432026 0.336000 0.214075 C\n0.067974 0.664000 0.714075 C\n0.521327 0.889036 0.972406 C\n0.978673 0.110964 0.472406 C\n0.021327 0.610964 0.027594 C\n0.478673 0.389036 0.527594 C\n0.478673 0.110964 0.027594 C\n0.021327 0.889036 0.527594 C\n0.978673 0.389036 0.972406 C\n0.521327 0.610964 0.472406 C\n0.187162 0.940145 0.918522 N\n0.312838 0.059855 0.418522 N\n0.687162 0.559855 0.081478 N\n0.812838 0.440145 0.581478 N\n0.812838 0.059855 0.081478 N\n0.687162 0.940145 0.581478 N\n0.312838 0.440145 0.918522 N\n0.187162 0.559855 0.418522 N\n0.849599 0.968032 0.909430 Cl\n0.650401 0.031968 0.409430 Cl\n0.349599 0.531968 0.090570 Cl\n0.150401 0.468032 0.590570 Cl\n0.150401 0.031968 0.090570 Cl\n0.349599 0.968032 0.590570 Cl\n0.650401 0.468032 0.909430 Cl\n0.849599 0.531968 0.409430 Cl\n0.004424 0.777292 0.885963 Cl\n0.495576 0.222708 0.385963 Cl\n0.504424 0.722708 0.114037 Cl\n0.995576 0.277292 0.614037 Cl\n0.995576 0.222708 0.114037 Cl\n0.504424 0.777292 0.614037 Cl\n0.495576 0.277292 0.885963 Cl\n0.004424 0.722708 0.385963 Cl\n0.062686 0.932157 0.748673 Cl\n0.437314 0.067843 0.248673 Cl\n0.562686 0.567843 0.251327 Cl\n0.937314 0.432157 0.751327 Cl\n0.937314 0.067843 0.251327 Cl\n0.562686 0.932157 0.751327 Cl\n0.437314 0.432157 0.748673 Cl\n0.062686 0.567843 0.248673 Cl\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-Si",
"density": 1.2975387870766495,
"density_atomic": 0.03955143256761798,
"volume": 2831.7558361134556,
"volume_molar": 15.226100216988144,
"formula_full": "Al8 Si16 H8 C48 N8 Cl24",
"formula_reduced": "AlSi2HC6NCl3",
"formula_anonymous": "ABCD2E3F6",
"energy": -686.5009440700001,
"energy_per_atom": -6.129472714910714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.87694407,
"band_gap": 0.6805999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.1471778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.445000Z",
"spacegroup": 61
},
{
"id": "mp-1221137",
"created_at": "2022-09-04T14:39:32.107178Z",
"structure_string": "Na4 Se1 S1\n1.0\n4.749992 0.000000 0.000000\n0.000000 4.749992 0.000000\n0.000000 0.000000 6.723708\nNa Se S\n4 1 1\ndirect\n0.500000 0.000000 0.756231 Na\n0.000000 0.500000 0.243769 Na\n0.500000 0.000000 0.243769 Na\n0.000000 0.500000 0.756231 Na\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Se",
"S"
],
"chemical_system": "Na-S-Se",
"density": 2.221858862470384,
"density_atomic": 0.03955092541184079,
"volume": 151.7031507486223,
"volume_molar": 15.226295459061717,
"formula_full": "Na4 Se1 S1",
"formula_reduced": "Na4SeS",
"formula_anonymous": "ABC4",
"energy": -20.24815654,
"energy_per_atom": -3.3746927566666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.27315654,
"band_gap": 2.1777,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.701000Z",
"spacegroup": 123
}
]
}