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=-is_stable&page=7",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=5",
"results": [
{
"id": "mp-16625",
"created_at": "2022-09-04T14:44:58.728277Z",
"structure_string": "Yb2 Al14 Au6\n1.0\n7.517828 -4.040694 0.000000\n7.517828 4.040694 0.000000\n5.346030 0.000000 6.653189\nYb Al Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.430474 0.647854 0.834250 Al\n0.834250 0.430474 0.647854 Al\n0.647854 0.834250 0.430474 Al\n0.069526 0.665750 0.852146 Al\n0.852146 0.069526 0.665750 Al\n0.665750 0.852146 0.069526 Al\n0.569526 0.352146 0.165750 Al\n0.165750 0.569526 0.352146 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.334250 0.147854 0.930474 Al\n0.147854 0.930474 0.334250 Al\n0.930474 0.334250 0.147854 Al\n0.352146 0.165750 0.569526 Al\n0.750000 0.074877 0.425123 Au\n0.425123 0.750000 0.074877 Au\n0.074877 0.425123 0.750000 Au\n0.250000 0.925123 0.574877 Au\n0.574877 0.250000 0.925123 Au\n0.925123 0.574877 0.250000 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Au"
],
"chemical_system": "Al-Au-Yb",
"density": 7.828479391923644,
"density_atomic": 0.05442700996396743,
"volume": 404.21107120462364,
"volume_molar": 11.064618034293757,
"formula_full": "Yb2 Al14 Au6",
"formula_reduced": "YbAl7Au3",
"formula_anonymous": "AB3C7",
"energy": -85.56485241,
"energy_per_atom": -3.8893114731818184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.56485241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.618000Z",
"spacegroup": 167
},
{
"id": "mp-978538",
"created_at": "2022-09-04T14:44:58.730763Z",
"structure_string": "Sm1 Sn1 Pd2\n1.0\n0.000000 3.443901 3.443901\n3.443901 0.000000 3.443901\n3.443901 3.443901 0.000000\nSm Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sm-Sn",
"density": 9.795645606908705,
"density_atomic": 0.048964127492905976,
"volume": 81.69245945574193,
"volume_molar": 12.29908724682677,
"formula_full": "Sm1 Sn1 Pd2",
"formula_reduced": "SmSnPd2",
"formula_anonymous": "ABC2",
"energy": -22.37812655,
"energy_per_atom": -5.5945316375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.37812655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.912000Z",
"spacegroup": 225
},
{
"id": "mp-1398131",
"created_at": "2022-09-04T14:44:58.782503Z",
"structure_string": "Al2 Fe2 O6\n1.0\n1.593800 -2.760542 0.000000\n1.593800 2.760542 0.000000\n0.000000 0.000000 11.964116\nAl Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.333333 0.666667 0.424263 O\n0.666667 0.333333 0.924263 O\n0.666667 0.333333 0.575737 O\n0.333333 0.666667 0.075737 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.126959209953927,
"density_atomic": 0.09498635176982367,
"volume": 105.2782827603756,
"volume_molar": 6.340006377540632,
"formula_full": "Al2 Fe2 O6",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -77.13172641,
"energy_per_atom": -7.713172641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.49772641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.445000Z",
"spacegroup": 194
},
{
"id": "mp-20408",
"created_at": "2022-09-04T14:44:58.792014Z",
"structure_string": "In2 Ga2 Te4\n1.0\n-4.285169 4.285169 3.409848\n4.285169 -4.285169 3.409848\n4.285169 4.285169 -3.409848\nIn Ga Te\n2 2 4\ndirect\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.671327 0.171327 0.842654 Te\n0.171327 0.328673 0.500000 Te\n0.828673 0.671327 0.500000 Te\n0.328673 0.828673 0.157346 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Ga",
"Te"
],
"chemical_system": "Ga-In-Te",
"density": 5.8310280770494956,
"density_atomic": 0.03194177651630326,
"volume": 250.45570010537003,
"volume_molar": 18.853493502236063,
"formula_full": "In2 Ga2 Te4",
"formula_reduced": "InGaTe2",
"formula_anonymous": "ABC2",
"energy": -28.15352585,
"energy_per_atom": -3.51919073125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.46552585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.018000Z",
"spacegroup": 140
},
{
"id": "mp-1210118",
"created_at": "2022-09-04T14:44:58.679019Z",
"structure_string": "Nb2 Tl2 O28\n1.0\n0.000000 5.447127 5.447127\n5.447127 0.000000 5.447127\n5.447127 5.447127 0.000000\nNb Tl O\n2 2 28\ndirect\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Tl\n0.808338 0.475882 0.475882 O\n0.475882 0.808338 0.239898 O\n0.475882 0.239898 0.808338 O\n0.475882 0.808338 0.475882 O\n0.441662 0.774118 0.010102 O\n0.441662 0.774118 0.774118 O\n0.239898 0.475882 0.475882 O\n0.239898 0.475882 0.808338 O\n0.774118 0.441662 0.774118 O\n0.774118 0.441662 0.010102 O\n0.808338 0.475882 0.239898 O\n0.774118 0.010102 0.774118 O\n0.774118 0.010102 0.441662 O\n0.475882 0.239898 0.475882 O\n0.010102 0.774118 0.441662 O\n0.010102 0.774118 0.774118 O\n0.475882 0.475882 0.808338 O\n0.239898 0.808338 0.475882 O\n0.475882 0.475882 0.239898 O\n0.808338 0.239898 0.475882 O\n0.010102 0.441662 0.774118 O\n0.774118 0.774118 0.441662 O\n0.441662 0.010102 0.774118 O\n0.774118 0.774118 0.010102 O\n0.125000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n0.625000 0.125000 0.125000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Tl",
"density": 5.35573060262585,
"density_atomic": 0.09899596186626439,
"volume": 323.24550816759006,
"volume_molar": 6.08321859444674,
"formula_full": "Nb2 Tl2 O28",
"formula_reduced": "NbTlO14",
"formula_anonymous": "ABC14",
"energy": -161.35469482,
"energy_per_atom": -5.042334213125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.11869482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.028000Z",
"spacegroup": 227
},
{
"id": "mp-1523132",
"created_at": "2022-09-04T14:44:58.692743Z",
"structure_string": "Ba1 Y1 Sn1 Sb1 O6\n1.0\n-0.000000 -4.230557 -4.230557\n4.230557 -0.000000 -4.230557\n4.230557 -4.230557 -0.000000\nBa Y Sn Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n-0.000000 0.000000 -0.000000 Sb\n0.763359 0.236641 0.236641 O\n0.236641 0.763359 0.763359 O\n0.763359 0.236641 0.763359 O\n0.236641 0.763359 0.236641 O\n0.763359 0.763359 0.236641 O\n0.236641 0.236641 0.763359 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sn-Y",
"density": 6.1702503530790205,
"density_atomic": 0.0660354819444359,
"volume": 151.43373994626526,
"volume_molar": 9.119552977696442,
"formula_full": "Ba1 Y1 Sn1 Sb1 O6",
"formula_reduced": "BaYSnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.24181702,
"energy_per_atom": -7.224181702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.11981702,
"band_gap": 2.6432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.096000Z",
"spacegroup": 216
},
{
"id": "mp-1214525",
"created_at": "2022-09-04T14:44:58.706377Z",
"structure_string": "Ba10 Gd4 Zr2 Al4 O26\n1.0\n3.034781 -5.256394 0.000000\n3.034781 5.256394 0.000000\n0.000000 0.000000 25.463715\nBa Gd Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.541492 Ba\n0.666667 0.333333 0.458508 Ba\n0.666667 0.333333 0.041492 Ba\n0.333333 0.666667 0.958508 Ba\n0.000000 0.000000 0.136363 Ba\n0.000000 0.000000 0.863637 Ba\n0.000000 0.000000 0.636363 Ba\n0.000000 0.000000 0.363637 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.104350 Gd\n0.666667 0.333333 0.895650 Gd\n0.666667 0.333333 0.604350 Gd\n0.333333 0.666667 0.395650 Gd\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.681990 Al\n0.666667 0.333333 0.318010 Al\n0.666667 0.333333 0.181990 Al\n0.333333 0.666667 0.818010 Al\n0.506646 0.013292 0.159290 O\n0.493354 0.986708 0.840710 O\n0.986708 0.493354 0.159290 O\n0.493354 0.986708 0.659290 O\n0.013292 0.506646 0.840710 O\n0.506646 0.013292 0.340710 O\n0.506646 0.493354 0.159290 O\n0.013292 0.506646 0.659290 O\n0.493354 0.506646 0.840710 O\n0.986708 0.493354 0.340710 O\n0.493354 0.506646 0.659290 O\n0.506646 0.493354 0.340710 O\n0.161525 0.323050 0.049795 O\n0.838475 0.676950 0.950205 O\n0.676950 0.838475 0.049795 O\n0.838475 0.676950 0.549795 O\n0.323050 0.161525 0.950205 O\n0.161525 0.323050 0.450205 O\n0.161525 0.838475 0.049795 O\n0.323050 0.161525 0.549795 O\n0.838475 0.161525 0.950205 O\n0.676950 0.838475 0.450205 O\n0.838475 0.161525 0.549795 O\n0.161525 0.838475 0.450205 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Zr",
"Al",
"O"
],
"chemical_system": "Al-Ba-Gd-O-Zr",
"density": 5.536451785172356,
"density_atomic": 0.05662272991461415,
"volume": 812.39459964871,
"volume_molar": 10.635553547279082,
"formula_full": "Ba10 Gd4 Zr2 Al4 O26",
"formula_reduced": "Ba5Gd2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy": -394.60293913,
"energy_per_atom": -8.578324763695651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.74093913,
"band_gap": 2.4626,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.8714814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.673000Z",
"spacegroup": 194
},
{
"id": "mp-1173549",
"created_at": "2022-09-04T14:44:58.708398Z",
"structure_string": "Na1 Ni2 H3 S2 O10\n1.0\n3.047646 5.757725 0.000000\n-3.047646 5.757725 0.000000\n0.000000 2.007250 6.765913\nNa Ni H S O\n1 2 3 2 10\ndirect\n0.496241 0.496241 0.501304 Na\n0.497896 0.012465 0.995963 Ni\n0.012465 0.497896 0.995963 Ni\n0.082729 0.082729 0.019367 H\n0.539010 0.539010 0.985212 H\n0.916794 0.916794 0.982755 H\n0.103876 0.103876 0.657962 S\n0.897417 0.897417 0.340061 S\n0.280608 0.280608 0.172326 O\n0.618771 0.618771 0.020153 O\n0.155935 0.155935 0.906060 O\n0.774514 0.172127 0.302094 O\n0.829221 0.227013 0.694336 O\n0.172127 0.774514 0.302094 O\n0.227013 0.829221 0.694336 O\n0.843037 0.843037 0.093988 O\n0.380485 0.380485 0.978750 O\n0.720862 0.720862 0.829277 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Na-Ni-O-S",
"density": 2.57017928512368,
"density_atomic": 0.075805490472128,
"volume": 237.44981910799982,
"volume_molar": 7.944201300582846,
"formula_full": "Na1 Ni2 H3 S2 O10",
"formula_reduced": "NaNi2H3(SO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -101.96754244,
"energy_per_atom": -5.664863468888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.01554244,
"band_gap": 2.2785,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.168000Z",
"spacegroup": 8
},
{
"id": "mp-775199",
"created_at": "2022-09-04T14:44:58.710788Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n0.000012 0.000182 4.999373\n6.276529 0.000028 0.000015\n0.000049 10.795463 0.000392\nLi Mn V O\n4 4 4 16\ndirect\n0.999998 0.000009 0.000003 Li\n0.500005 0.000002 0.500000 Li\n0.999998 0.499993 0.000003 Li\n0.500004 0.500000 0.500001 Li\n0.515456 0.250010 0.773308 Mn\n0.484499 0.749976 0.226694 Mn\n0.984619 0.250002 0.273280 Mn\n0.015395 0.750005 0.726721 Mn\n0.075246 0.250002 0.590951 V\n0.924755 0.750002 0.409046 V\n0.424744 0.249995 0.090874 V\n0.575262 0.750002 0.909124 V\n0.211662 0.250002 0.442787 O\n0.288326 0.250000 0.942709 O\n0.788343 0.750001 0.557212 O\n0.711665 0.749998 0.057298 O\n0.773120 0.250001 0.094116 O\n0.726858 0.250002 0.594152 O\n0.273143 0.750000 0.405850 O\n0.226880 0.750000 0.905882 O\n0.277276 0.030051 0.164901 O\n0.222738 0.030064 0.664958 O\n0.277265 0.469939 0.164898 O\n0.222735 0.469939 0.664959 O\n0.722739 0.530048 0.835096 O\n0.777266 0.530062 0.335040 O\n0.777267 0.969940 0.335040 O\n0.722735 0.969959 0.835097 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.4670456982766606,
"density_atomic": 0.08265738822513335,
"volume": 338.74769819409966,
"volume_molar": 7.28566543089595,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy": -225.86916156,
"energy_per_atom": -8.06675577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.40516156,
"band_gap": 1.9391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.930000Z",
"spacegroup": 62
},
{
"id": "mp-1189441",
"created_at": "2022-09-04T14:44:58.726518Z",
"structure_string": "Th4 Cr4 S12\n1.0\n6.210301 0.000000 0.000000\n0.000000 7.422367 0.000000\n0.000000 0.000000 8.912472\nTh Cr S\n4 4 12\ndirect\n0.448380 0.883008 0.250000 Th\n0.051620 0.383008 0.250000 Th\n0.551620 0.116992 0.750000 Th\n0.948380 0.616992 0.750000 Th\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.634282 0.538997 0.250000 S\n0.865718 0.038997 0.250000 S\n0.365718 0.461003 0.750000 S\n0.134282 0.961003 0.750000 S\n0.672622 0.828328 0.555317 S\n0.827378 0.328328 0.944683 S\n0.327378 0.171672 0.055317 S\n0.172622 0.671672 0.444683 S\n0.327378 0.171672 0.444683 S\n0.172622 0.671672 0.055317 S\n0.672622 0.828328 0.944683 S\n0.827378 0.328328 0.555317 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Th",
"Cr",
"S"
],
"chemical_system": "Cr-S-Th",
"density": 6.147538484107453,
"density_atomic": 0.04868293385442333,
"volume": 410.82158400325744,
"volume_molar": 12.370127030568906,
"formula_full": "Th4 Cr4 S12",
"formula_reduced": "ThCrS3",
"formula_anonymous": "ABC3",
"energy": -151.97310116,
"energy_per_atom": -7.598655058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.93710116,
"band_gap": 0.0157999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.002327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.691000Z",
"spacegroup": 62
},
{
"id": "mp-1227523",
"created_at": "2022-09-04T14:44:58.731193Z",
"structure_string": "Ce4 U8 S20\n1.0\n7.352102 0.000000 0.000000\n0.000000 7.973730 0.000000\n0.000000 0.000000 11.654889\nCe U S\n4 8 20\ndirect\n0.469332 0.001722 0.823569 Ce\n0.530668 0.501722 0.176431 Ce\n0.969332 0.501722 0.676431 Ce\n0.030668 0.001722 0.323569 Ce\n0.574680 0.249112 0.491642 U\n0.925320 0.249112 0.991642 U\n0.425320 0.749112 0.508358 U\n0.074680 0.749112 0.008358 U\n0.026582 0.498529 0.321278 U\n0.973418 0.998529 0.678722 U\n0.526582 0.998529 0.178722 U\n0.473418 0.498529 0.821278 U\n0.960597 0.249412 0.499466 S\n0.539403 0.249412 0.999466 S\n0.039403 0.749412 0.500534 S\n0.460597 0.749412 0.000534 S\n0.326791 0.045719 0.593226 S\n0.165187 0.455429 0.096717 S\n0.673209 0.545719 0.406774 S\n0.834813 0.955429 0.903283 S\n0.665187 0.955429 0.403283 S\n0.826791 0.545719 0.906774 S\n0.334813 0.455429 0.596717 S\n0.173209 0.045719 0.093226 S\n0.695223 0.249659 0.717409 S\n0.804777 0.249659 0.217409 S\n0.304777 0.749659 0.282591 S\n0.195223 0.749659 0.782591 S\n0.334715 0.250403 0.310232 S\n0.165285 0.250403 0.810232 S\n0.665285 0.750403 0.689768 S\n0.834715 0.750403 0.189768 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"U",
"S"
],
"chemical_system": "Ce-S-U",
"density": 7.548639715752379,
"density_atomic": 0.04683481263293806,
"volume": 683.2524398206942,
"volume_molar": 12.858257397542657,
"formula_full": "Ce4 U8 S20",
"formula_reduced": "CeU2S5",
"formula_anonymous": "AB2C5",
"energy": -258.88148631,
"energy_per_atom": -8.0900464471875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.82148631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9947204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.841000Z",
"spacegroup": 33
},
{
"id": "mp-1195527",
"created_at": "2022-09-04T14:44:58.518013Z",
"structure_string": "Na4 Fe2 H8 S4 O20\n1.0\n13.261847 0.000000 0.000000\n0.000000 5.550475 0.000000\n0.000000 1.652477 5.574516\nNa Fe H S O\n4 2 8 4 20\ndirect\n0.618036 0.240317 0.577471 Na\n0.118036 0.259683 0.422529 Na\n0.381964 0.759683 0.422529 Na\n0.881964 0.740317 0.577471 Na\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.201300 0.993353 0.090320 H\n0.701300 0.506647 0.909679 H\n0.798700 0.006647 0.909679 H\n0.298700 0.493353 0.090320 H\n0.150288 0.817383 0.324189 H\n0.650288 0.682617 0.675811 H\n0.849712 0.182617 0.675811 H\n0.349712 0.317383 0.324189 H\n0.617160 0.924502 0.222876 S\n0.117160 0.575498 0.777124 S\n0.382840 0.075498 0.777124 S\n0.882840 0.424502 0.222876 S\n0.672496 0.984671 0.993549 O\n0.172496 0.515329 0.006451 O\n0.327504 0.015329 0.006451 O\n0.827504 0.484671 0.993549 O\n0.558544 0.682462 0.260892 O\n0.058544 0.817538 0.739108 O\n0.441456 0.317538 0.739108 O\n0.941456 0.182462 0.260892 O\n0.543512 0.129576 0.227560 O\n0.043512 0.370424 0.772440 O\n0.456488 0.870424 0.772440 O\n0.956488 0.629576 0.227560 O\n0.687238 0.896196 0.430084 O\n0.187238 0.603804 0.569916 O\n0.312762 0.103804 0.569916 O\n0.812762 0.396196 0.430084 O\n0.638685 0.526878 0.811725 O\n0.138685 0.973122 0.188275 O\n0.361315 0.473122 0.188275 O\n0.861315 0.026878 0.811725 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.6707041045027116,
"density_atomic": 0.09260666964240463,
"volume": 410.3376154950268,
"volume_molar": 6.502923367457392,
"formula_full": "Na4 Fe2 H8 S4 O20",
"formula_reduced": "Na2FeH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -233.70566015,
"energy_per_atom": -6.150148951315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.45366015,
"band_gap": 1.8481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.805000Z",
"spacegroup": 14
}
]
}