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=created_at&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12147",
"results": [
{
"id": "mp-1191902",
"created_at": "2022-09-04T14:48:29.710626Z",
"structure_string": "Tb4 B16 W4\n1.0\n6.050960 0.000000 0.000000\n0.000000 11.694176 0.000000\n0.000000 0.000000 3.635286\nTb B W\n4 16 4\ndirect\n0.626706 0.350165 0.000000 Tb\n0.373294 0.649835 0.000000 Tb\n0.126706 0.149835 0.000000 Tb\n0.873294 0.850165 0.000000 Tb\n0.786132 0.186345 0.500000 B\n0.213868 0.813655 0.500000 B\n0.286132 0.313655 0.500000 B\n0.713868 0.686345 0.500000 B\n0.866157 0.032189 0.500000 B\n0.133843 0.967811 0.500000 B\n0.366157 0.467811 0.500000 B\n0.633843 0.532189 0.500000 B\n0.886203 0.452909 0.500000 B\n0.113797 0.547091 0.500000 B\n0.386203 0.047091 0.500000 B\n0.613797 0.952909 0.500000 B\n0.975818 0.307104 0.500000 B\n0.024182 0.692896 0.500000 B\n0.475818 0.192896 0.500000 B\n0.524182 0.807104 0.500000 B\n0.630452 0.084206 0.000000 W\n0.369548 0.915794 0.000000 W\n0.130452 0.415794 0.000000 W\n0.869548 0.584206 0.000000 W\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"B",
"W"
],
"chemical_system": "B-Tb-W",
"density": 9.967228655992463,
"density_atomic": 0.09329937832993203,
"volume": 257.2364406880554,
"volume_molar": 6.45464189343692,
"formula_full": "Tb4 B16 W4",
"formula_reduced": "TbB4W",
"formula_anonymous": "ABC4",
"energy": -191.38978648,
"energy_per_atom": -7.974574436666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.38978648,
"band_gap": 0.5609000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0245571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.665000Z",
"spacegroup": 55
},
{
"id": "mp-21502",
"created_at": "2022-09-04T14:48:29.711874Z",
"structure_string": "B4 Rh8\n1.0\n3.845644 0.000000 0.000000\n0.000000 5.399878 0.000000\n0.000000 0.000000 6.788340\nB Rh\n4 8\ndirect\n0.250000 0.232745 0.100847 B\n0.250000 0.732745 0.399153 B\n0.750000 0.267255 0.600847 B\n0.750000 0.767255 0.899153 B\n0.250000 0.006917 0.850683 Rh\n0.250000 0.124926 0.403486 Rh\n0.750000 0.875074 0.596514 Rh\n0.250000 0.506917 0.649317 Rh\n0.750000 0.993083 0.149317 Rh\n0.750000 0.493083 0.350683 Rh\n0.750000 0.375074 0.903486 Rh\n0.250000 0.624926 0.096514 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"B",
"Rh"
],
"chemical_system": "B-Rh",
"density": 10.206927683437812,
"density_atomic": 0.0851264718145596,
"volume": 140.9667256754271,
"volume_molar": 7.074345537447735,
"formula_full": "B4 Rh8",
"formula_reduced": "BRh2",
"formula_anonymous": "AB2",
"energy": -87.94908462,
"energy_per_atom": -7.329090385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.94908462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.366000Z",
"spacegroup": 62
},
{
"id": "mp-555132",
"created_at": "2022-09-04T14:48:29.711987Z",
"structure_string": "Bi2 Xe2 F18\n1.0\n-5.891892 0.000000 0.000000\n-0.411289 -8.057788 0.000000\n2.689441 1.653901 8.382641\nBi Xe F\n2 2 18\ndirect\n0.786855 0.658716 0.751939 Bi\n0.213145 0.341284 0.248061 Bi\n0.701583 0.828818 0.215938 Xe\n0.298417 0.171182 0.784062 Xe\n0.107824 0.549643 0.831634 F\n0.378641 0.863127 0.065683 F\n0.441708 0.117517 0.606379 F\n0.255511 0.438878 0.480463 F\n0.849621 0.774264 0.012463 F\n0.983307 0.198357 0.622073 F\n0.473855 0.784954 0.718517 F\n0.952996 0.874215 0.753836 F\n0.526145 0.215046 0.281483 F\n0.558292 0.882483 0.393621 F\n0.366959 0.533779 0.196304 F\n0.744489 0.561122 0.519537 F\n0.150379 0.225736 0.987537 F\n0.892176 0.450357 0.168366 F\n0.016693 0.801643 0.377927 F\n0.047004 0.125785 0.246164 F\n0.633041 0.466221 0.803696 F\n0.621359 0.136873 0.934317 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Xe",
"F"
],
"chemical_system": "Bi-F-Xe",
"density": 4.266469076289162,
"density_atomic": 0.055280402840540546,
"volume": 397.9710506716141,
"volume_molar": 10.893807661588873,
"formula_full": "Bi2 Xe2 F18",
"formula_reduced": "BiXeF9",
"formula_anonymous": "ABC9",
"energy": -76.39609801,
"energy_per_atom": -3.472549909545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.08009801,
"band_gap": 1.9598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.445000Z",
"spacegroup": 2
},
{
"id": "mp-1232196",
"created_at": "2022-09-04T14:48:29.718474Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n14.179357 0.000000 0.000000\n0.000000 8.266400 0.000000\n0.000000 0.000000 6.845207\nY Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.234881 0.750000 0.004306 Y\n0.765119 0.250000 0.995694 Y\n0.265119 0.250000 0.504306 Y\n0.734881 0.750000 0.495694 Y\n0.092451 0.250000 0.919519 Mg\n0.907549 0.750000 0.080481 Mg\n0.407549 0.750000 0.419519 Mg\n0.592451 0.250000 0.580481 Mg\n0.169119 0.005965 0.741172 Se\n0.830881 0.994035 0.258828 Se\n0.330881 0.994035 0.241172 Se\n0.669119 0.005965 0.758828 Se\n0.669119 0.494035 0.758828 Se\n0.330881 0.505965 0.241172 Se\n0.830881 0.505965 0.258828 Se\n0.169119 0.494035 0.741172 Se\n0.072666 0.750000 0.249699 Se\n0.927334 0.250000 0.750301 Se\n0.427334 0.250000 0.749699 Se\n0.572666 0.750000 0.250301 Se\n0.091864 0.250000 0.289084 Se\n0.908136 0.750000 0.710916 Se\n0.408136 0.750000 0.789084 Se\n0.591864 0.250000 0.210916 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Y",
"density": 4.287883771816837,
"density_atomic": 0.03489783557530394,
"volume": 802.342023177354,
"volume_molar": 17.256487861561457,
"formula_full": "Y8 Mg4 Se16",
"formula_reduced": "Y2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -168.75291274,
"energy_per_atom": -6.026889740714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.20091274,
"band_gap": 2.0424,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.926000Z",
"spacegroup": 62
},
{
"id": "mp-1043618",
"created_at": "2022-09-04T14:48:29.719285Z",
"structure_string": "Mg1 Bi4 O8\n1.0\n5.296092 -3.560314 0.000000\n5.296092 3.560314 0.000000\n2.902660 0.000000 5.683220\nMg Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.279256 0.737724 0.737724 O\n0.262276 0.262276 0.720744 O\n0.720744 0.262276 0.262276 O\n0.262276 0.720744 0.262276 O\n0.262204 0.262204 0.262204 O\n0.737796 0.737796 0.737796 O\n0.737724 0.279256 0.737724 O\n0.737724 0.737724 0.279256 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.656587341214875,
"density_atomic": 0.060656181379275136,
"volume": 214.3227566323819,
"volume_molar": 9.928321603934055,
"formula_full": "Mg1 Bi4 O8",
"formula_reduced": "Mg(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -76.18096252,
"energy_per_atom": -5.86007404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.68496252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.062000Z",
"spacegroup": 166
},
{
"id": "mp-541487",
"created_at": "2022-09-04T14:48:29.730497Z",
"structure_string": "Tl2 Pt4 Se6\n1.0\n3.786608 -6.558597 0.000000\n3.786608 6.558597 0.000000\n0.000000 0.000000 6.008336\nTl Pt Se\n2 4 6\ndirect\n0.333333 0.666667 0.348128 Tl\n0.666667 0.333333 0.651872 Tl\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.169827 0.830173 0.792959 Se\n0.169827 0.339654 0.792959 Se\n0.660346 0.830173 0.792959 Se\n0.339654 0.169827 0.207041 Se\n0.830173 0.660346 0.207041 Se\n0.830173 0.169827 0.207041 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Pt",
"Se"
],
"chemical_system": "Pt-Se-Tl",
"density": 9.252518493291248,
"density_atomic": 0.04021015478033505,
"volume": 298.4320768113196,
"volume_molar": 14.976666448807487,
"formula_full": "Tl2 Pt4 Se6",
"formula_reduced": "TlPt2Se3",
"formula_anonymous": "AB2C3",
"energy": -58.1177615,
"energy_per_atom": -4.843146791666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.2857615,
"band_gap": 0.4619999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.498000Z",
"spacegroup": 164
},
{
"id": "mp-643702",
"created_at": "2022-09-04T14:48:29.733584Z",
"structure_string": "Cs6 Zn2 H10\n1.0\n-4.178118 4.178118 6.153128\n4.178118 -4.178118 6.153128\n4.178118 4.178118 -6.153128\nCs Zn H\n6 2 10\ndirect\n0.180432 0.680432 0.860864 Cs\n0.819568 0.319568 0.139136 Cs\n0.680432 0.819568 0.500000 Cs\n0.319568 0.180432 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.445111 0.945111 0.729525 H\n0.215586 0.715586 0.270475 H\n0.945111 0.215586 0.500000 H\n0.715586 0.445111 0.500000 H\n0.554889 0.054889 0.270475 H\n0.784414 0.284414 0.729525 H\n0.054889 0.784414 0.500000 H\n0.284414 0.554889 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"H"
],
"chemical_system": "Cs-H-Zn",
"density": 3.6264977066714414,
"density_atomic": 0.04189432153534921,
"volume": 429.65250039464473,
"volume_molar": 14.3745990847917,
"formula_full": "Cs6 Zn2 H10",
"formula_reduced": "Cs3ZnH5",
"formula_anonymous": "AB3C5",
"energy": -47.31060743,
"energy_per_atom": -2.6283670794444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.52060743,
"band_gap": 2.7476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.869000Z",
"spacegroup": 140
},
{
"id": "mp-1212322",
"created_at": "2022-09-04T14:48:29.744856Z",
"structure_string": "K4 Gd4 H8 C8 S4 O36\n1.0\n8.709332 0.000000 0.000000\n0.000000 6.647614 0.000000\n0.000000 5.691735 13.866771\nK Gd H C S O\n4 4 8 8 4 36\ndirect\n0.152532 0.471010 0.801142 K\n0.847468 0.528990 0.198858 K\n0.652532 0.528990 0.698858 K\n0.347468 0.471010 0.301142 K\n0.761552 0.835189 0.911537 Gd\n0.238448 0.164811 0.088463 Gd\n0.261552 0.164811 0.588463 Gd\n0.738448 0.835189 0.411537 Gd\n0.954624 0.777949 0.580345 H\n0.045376 0.222051 0.419655 H\n0.454624 0.222051 0.919655 H\n0.545376 0.777949 0.080345 H\n0.456255 0.453796 0.923763 H\n0.543745 0.546204 0.076237 H\n0.956255 0.546204 0.576237 H\n0.043745 0.453796 0.423763 H\n0.470265 0.864153 0.768693 C\n0.529735 0.135847 0.231307 C\n0.970265 0.135847 0.731307 C\n0.029735 0.864153 0.268693 C\n0.965343 0.915815 0.719751 C\n0.034657 0.084185 0.280249 C\n0.465343 0.084185 0.780249 C\n0.534657 0.915815 0.219751 C\n0.162055 0.755756 0.977874 S\n0.837945 0.244244 0.022126 S\n0.662055 0.244244 0.522126 S\n0.337945 0.755756 0.477874 S\n0.266836 0.933351 0.501469 O\n0.733164 0.066649 0.498531 O\n0.766836 0.066649 0.998531 O\n0.233164 0.933351 0.001469 O\n0.898557 0.683449 0.553700 O\n0.101443 0.316551 0.446300 O\n0.398557 0.316551 0.946300 O\n0.601443 0.683449 0.053700 O\n0.055010 0.282076 0.672603 O\n0.944990 0.717924 0.327397 O\n0.555010 0.717924 0.827397 O\n0.444990 0.282076 0.172603 O\n0.876250 0.771297 0.774509 O\n0.123750 0.228703 0.225491 O\n0.376250 0.228703 0.725491 O\n0.623750 0.771297 0.274509 O\n0.190189 0.793294 0.875929 O\n0.809811 0.206706 0.124071 O\n0.690189 0.206706 0.624071 O\n0.309811 0.793294 0.375929 O\n0.053110 0.894159 0.656074 O\n0.946890 0.105841 0.343926 O\n0.553110 0.105841 0.843926 O\n0.446890 0.894159 0.156074 O\n0.392179 0.844847 0.701164 O\n0.607821 0.155153 0.298836 O\n0.892179 0.155153 0.798836 O\n0.107821 0.844847 0.201164 O\n0.992298 0.748217 0.997432 O\n0.007702 0.251783 0.002568 O\n0.492298 0.251783 0.502568 O\n0.507702 0.748217 0.497432 O\n0.268991 0.545640 0.542874 O\n0.731009 0.454360 0.457126 O\n0.768991 0.454360 0.957126 O\n0.231009 0.545640 0.042874 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Gd",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Gd-H-K-O-S",
"density": 3.296489393998695,
"density_atomic": 0.07971755874217935,
"volume": 802.8344195409608,
"volume_molar": 7.554346689763376,
"formula_full": "K4 Gd4 H8 C8 S4 O36",
"formula_reduced": "KGdH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -492.98357757,
"energy_per_atom": -7.70286839953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.25157757,
"band_gap": 2.793,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.2567125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.490000Z",
"spacegroup": 14
},
{
"id": "mp-1026870",
"created_at": "2022-09-04T14:48:29.750691Z",
"structure_string": "Mg14 Co1 Si1\n1.0\n6.182738 0.000000 -0.000000\n-3.091369 5.354407 -0.000000\n0.000000 -0.000000 10.129234\nMg Co Si\n14 1 1\ndirect\n0.164444 0.832221 0.125000 Mg\n0.167213 0.833606 0.625000 Mg\n0.667779 0.335556 0.125000 Mg\n0.666394 0.332787 0.625000 Mg\n0.667779 0.832221 0.125000 Mg\n0.666394 0.833606 0.625000 Mg\n0.326970 0.173030 0.366595 Mg\n0.326970 0.173030 0.883405 Mg\n0.326970 0.653941 0.366595 Mg\n0.326970 0.653941 0.883405 Mg\n0.846059 0.173030 0.366595 Mg\n0.846059 0.173030 0.883405 Mg\n0.833333 0.666667 0.374841 Mg\n0.833333 0.666667 0.875159 Mg\n0.166667 0.333333 0.125000 Co\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Si"
],
"chemical_system": "Co-Mg-Si",
"density": 2.115931836404184,
"density_atomic": 0.047714585518981924,
"volume": 335.3272343450378,
"volume_molar": 12.621173786795776,
"formula_full": "Mg14 Co1 Si1",
"formula_reduced": "Mg14CoSi",
"formula_anonymous": "ABC14",
"energy": -33.57513745,
"energy_per_atom": -2.098446090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.64613745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2258292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.360000Z",
"spacegroup": 187
},
{
"id": "mp-776547",
"created_at": "2022-09-04T14:48:29.756736Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n7.667382 0.000000 0.000000\n0.000000 5.391777 0.000000\n0.000000 2.751166 5.190000\nLi Fe B O\n4 2 4 12\ndirect\n0.434816 0.605707 0.200039 Li\n0.934816 0.394293 0.299961 Li\n0.065184 0.605707 0.700039 Li\n0.565184 0.394293 0.799961 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.261435 0.122248 0.130113 B\n0.761435 0.877752 0.369887 B\n0.238565 0.122248 0.630113 B\n0.738565 0.877752 0.869887 B\n0.108198 0.274335 0.085773 O\n0.421858 0.223430 0.157582 O\n0.739500 0.114185 0.402688 O\n0.239500 0.885815 0.097312 O\n0.921858 0.776570 0.342418 O\n0.608198 0.725665 0.414227 O\n0.391802 0.274335 0.585773 O\n0.078142 0.223430 0.657582 O\n0.760500 0.114185 0.902688 O\n0.260500 0.885815 0.597312 O\n0.578142 0.776570 0.842418 O\n0.891802 0.725665 0.914227 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.8998514207862325,
"density_atomic": 0.10253598321392036,
"volume": 214.5588242334547,
"volume_molar": 5.873197458336197,
"formula_full": "Li4 Fe2 B4 O12",
"formula_reduced": "Li2Fe(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -160.08023342,
"energy_per_atom": -7.276374246363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.32423342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.99925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.095000Z",
"spacegroup": 14
},
{
"id": "mp-1069801",
"created_at": "2022-09-04T14:48:29.758496Z",
"structure_string": "Ho2 Al1 Ni2\n1.0\n-2.033889 2.740570 4.179218\n2.033889 -2.740570 4.179218\n2.033889 2.740570 -4.179218\nHo Al Ni\n2 1 2\ndirect\n0.704950 0.204950 0.500000 Ho\n0.295050 0.795050 0.500000 Ho\n0.000000 0.000000 0.000000 Al\n0.273621 0.500000 0.773621 Ni\n0.726379 0.500000 0.226379 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Ni"
],
"chemical_system": "Al-Ho-Ni",
"density": 8.451115210130782,
"density_atomic": 0.05365952703082279,
"volume": 93.18009823545276,
"volume_molar": 11.222873352090483,
"formula_full": "Ho2 Al1 Ni2",
"formula_reduced": "Ho2AlNi2",
"formula_anonymous": "AB2C2",
"energy": -27.25319013,
"energy_per_atom": -5.450638026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.25319013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.364000Z",
"spacegroup": 71
},
{
"id": "mp-1182013",
"created_at": "2022-09-04T14:48:29.760128Z",
"structure_string": "Cd3 H12 C12 O18\n1.0\n6.112574 -5.973293 0.000000\n6.112574 5.973293 0.000000\n0.275388 0.000000 8.542129\nCd H C O\n3 12 12 18\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.185163 0.940150 0.762207 H\n0.762207 0.185163 0.940151 H\n0.940151 0.762207 0.185163 H\n0.814837 0.059849 0.237793 H\n0.237793 0.814837 0.059849 H\n0.059849 0.237793 0.814837 H\n0.054044 0.807247 0.762482 H\n0.762482 0.054044 0.807247 H\n0.807247 0.762482 0.054044 H\n0.945956 0.192753 0.237518 H\n0.237518 0.945956 0.192753 H\n0.192753 0.237518 0.945956 H\n0.005803 0.387738 0.550533 C\n0.550533 0.005803 0.387738 C\n0.387738 0.550533 0.005803 C\n0.994197 0.612262 0.449467 C\n0.449467 0.994197 0.612262 C\n0.612262 0.449467 0.994197 C\n0.388974 0.001986 0.451914 C\n0.451914 0.388974 0.001986 C\n0.001986 0.451914 0.388974 C\n0.611026 0.998014 0.548086 C\n0.548086 0.611026 0.998014 C\n0.998014 0.548086 0.611026 C\n0.013511 0.252465 0.613059 O\n0.613059 0.013511 0.252465 O\n0.252465 0.613059 0.013511 O\n0.986489 0.747535 0.386941 O\n0.386941 0.986489 0.747535 O\n0.747535 0.386941 0.986489 O\n0.255600 0.004639 0.391181 O\n0.391181 0.255600 0.004639 O\n0.004639 0.391181 0.255600 O\n0.744400 0.995361 0.608819 O\n0.608819 0.744400 0.995361 O\n0.995361 0.608819 0.744400 O\n0.073757 0.919731 0.741370 O\n0.741370 0.073757 0.919731 O\n0.919731 0.741370 0.073757 O\n0.926243 0.080269 0.258630 O\n0.258630 0.926243 0.080269 O\n0.080269 0.258630 0.926243 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0802423517412354,
"density_atomic": 0.07214038312727142,
"volume": 623.7837678323687,
"volume_molar": 8.34780811931041,
"formula_full": "Cd3 H12 C12 O18",
"formula_reduced": "CdH4(C2O3)2",
"formula_anonymous": "AB4C4D6",
"energy": -292.78721702,
"energy_per_atom": -6.506382600444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.42121702,
"band_gap": 2.6837,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.446000Z",
"spacegroup": 148
}
]
}