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=decomposes_to&page=11532",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11530",
"results": [
{
"id": "mp-675692",
"created_at": "2022-09-04T14:39:11.950133Z",
"structure_string": "Li1 Ti2 O4\n1.0\n-1.919163 2.032536 4.560686\n1.919163 -2.032536 4.560686\n1.919163 2.032536 -4.560686\nLi Ti O\n1 2 4\ndirect\n0.676261 0.676261 0.000000 Li\n0.387172 0.887172 0.500000 Ti\n0.108669 0.108669 0.000000 Ti\n0.344343 0.344343 0.000000 O\n0.893828 0.893828 0.000000 O\n0.604614 0.104614 0.500000 O\n0.152763 0.652763 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.8893142541448738,
"density_atomic": 0.09836888927454357,
"volume": 71.16070997267525,
"volume_molar": 6.121997314814088,
"formula_full": "Li1 Ti2 O4",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy": -59.89074983,
"energy_per_atom": -8.555821404285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.14274982999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.624000Z",
"spacegroup": 44
},
{
"id": "mp-680220",
"created_at": "2022-09-04T14:39:11.952096Z",
"structure_string": "Sr4 Ni40 P24\n1.0\n6.451352 0.000000 0.000000\n0.000000 8.703200 0.000000\n0.000000 0.000000 15.964223\nSr Ni P\n4 40 24\ndirect\n0.250000 0.483743 0.750737 Sr\n0.250000 0.016257 0.250737 Sr\n0.750000 0.516257 0.249263 Sr\n0.750000 0.983743 0.749263 Sr\n0.250000 0.393749 0.294266 Ni\n0.947751 0.046722 0.424403 Ni\n0.250000 0.866845 0.707320 Ni\n0.750000 0.192520 0.960513 Ni\n0.052249 0.546722 0.075597 Ni\n0.998884 0.734007 0.916011 Ni\n0.450166 0.485191 0.423399 Ni\n0.549834 0.985191 0.076601 Ni\n0.750000 0.366845 0.792680 Ni\n0.950166 0.985191 0.076601 Ni\n0.250000 0.277985 0.948373 Ni\n0.250000 0.633155 0.207320 Ni\n0.750000 0.133155 0.292680 Ni\n0.750000 0.307480 0.460513 Ni\n0.250000 0.222015 0.448373 Ni\n0.001116 0.265993 0.083989 Ni\n0.947751 0.453278 0.924403 Ni\n0.998884 0.765993 0.416011 Ni\n0.250000 0.692520 0.539487 Ni\n0.001116 0.234007 0.583989 Ni\n0.552249 0.046722 0.424403 Ni\n0.250000 0.106251 0.794266 Ni\n0.052249 0.953278 0.575597 Ni\n0.501116 0.765993 0.416011 Ni\n0.447751 0.953278 0.575597 Ni\n0.501116 0.734007 0.916011 Ni\n0.447751 0.546722 0.075597 Ni\n0.750000 0.893749 0.205734 Ni\n0.498884 0.265993 0.083989 Ni\n0.552249 0.453278 0.924403 Ni\n0.750000 0.722015 0.051627 Ni\n0.049834 0.485191 0.423399 Ni\n0.750000 0.777985 0.551627 Ni\n0.450166 0.014809 0.923399 Ni\n0.549834 0.514809 0.576601 Ni\n0.950166 0.514809 0.576601 Ni\n0.049834 0.014809 0.923399 Ni\n0.750000 0.606251 0.705734 Ni\n0.498884 0.234007 0.583989 Ni\n0.250000 0.807480 0.039487 Ni\n0.250000 0.941102 0.457323 P\n0.250000 0.114157 0.658535 P\n0.750000 0.058898 0.542677 P\n0.750000 0.580777 0.458945 P\n0.507589 0.233873 0.854778 P\n0.250000 0.645179 0.343617 P\n0.992411 0.233873 0.854778 P\n0.007589 0.733873 0.645222 P\n0.492411 0.766127 0.145222 P\n0.250000 0.558898 0.957323 P\n0.750000 0.919223 0.958945 P\n0.750000 0.354821 0.656383 P\n0.250000 0.419223 0.541055 P\n0.492411 0.733873 0.645222 P\n0.750000 0.145179 0.156383 P\n0.250000 0.385843 0.158535 P\n0.992411 0.266127 0.354778 P\n0.750000 0.885843 0.341465 P\n0.507589 0.266127 0.354778 P\n0.750000 0.614157 0.841465 P\n0.250000 0.080777 0.041055 P\n0.007589 0.766127 0.145222 P\n0.750000 0.441102 0.042677 P\n0.250000 0.854821 0.843617 P\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Sr",
"density": 6.375735210238406,
"density_atomic": 0.07586324661261129,
"volume": 896.3497218519498,
"volume_molar": 7.938153228204837,
"formula_full": "Sr4 Ni40 P24",
"formula_reduced": "Sr(Ni5P3)2",
"formula_anonymous": "AB6C10",
"energy": -410.3995751,
"energy_per_atom": -6.035287869117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.3995751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.368000Z",
"spacegroup": 62
},
{
"id": "mp-20099",
"created_at": "2022-09-04T14:39:11.961798Z",
"structure_string": "In6 W1 O12\n1.0\n4.116757 -4.830726 0.000000\n4.116757 4.830726 0.000000\n-1.551762 0.000000 6.154319\nIn W O\n6 1 12\ndirect\n0.859788 0.395572 0.676238 In\n0.676238 0.859788 0.395572 In\n0.395572 0.676238 0.859788 In\n0.140212 0.604428 0.323762 In\n0.323762 0.140212 0.604428 In\n0.604428 0.323762 0.140212 In\n0.000000 0.000000 0.000000 W\n0.595221 0.175963 0.413974 O\n0.413974 0.595221 0.175963 O\n0.175963 0.413974 0.595221 O\n0.404779 0.824037 0.586026 O\n0.586026 0.404779 0.824037 O\n0.824037 0.586026 0.404779 O\n0.041626 0.704191 0.897140 O\n0.295809 0.102860 0.958374 O\n0.102860 0.958374 0.295809 O\n0.958374 0.295809 0.102860 O\n0.704191 0.897140 0.041626 O\n0.897140 0.041626 0.704191 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"In",
"W",
"O"
],
"chemical_system": "In-O-W",
"density": 7.2229624477624546,
"density_atomic": 0.07762041569303804,
"volume": 244.78096168846147,
"volume_molar": 7.758449508716222,
"formula_full": "In6 W1 O12",
"formula_reduced": "In6WO12",
"formula_anonymous": "AB6C12",
"energy": -127.28006483,
"energy_per_atom": -6.6989507805263155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.59806483,
"band_gap": 1.7679999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.480000Z",
"spacegroup": 148
},
{
"id": "mp-862902",
"created_at": "2022-09-04T14:39:11.963502Z",
"structure_string": "Pm1 Dy1 Mg2\n1.0\n0.000000 3.822831 3.822831\n3.822831 0.000000 3.822831\n3.822831 3.822831 0.000000\nPm Dy Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Dy",
"Mg"
],
"chemical_system": "Dy-Mg-Pm",
"density": 5.292342883995638,
"density_atomic": 0.03579931348023936,
"volume": 111.73398624551655,
"volume_molar": 16.821944821160113,
"formula_full": "Pm1 Dy1 Mg2",
"formula_reduced": "PmDyMg2",
"formula_anonymous": "ABC2",
"energy": -12.93075552,
"energy_per_atom": -3.23268888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.93075552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.958000Z",
"spacegroup": 225
},
{
"id": "mp-4043",
"created_at": "2022-09-04T14:39:12.036681Z",
"structure_string": "Nb1 Cu3 Se4\n1.0\n5.710449 0.000000 0.000000\n0.000000 5.710449 0.000000\n0.000000 0.000000 5.710449\nNb Cu Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.249497 0.249497 0.249497 Se\n0.750503 0.750503 0.249497 Se\n0.750503 0.249497 0.750503 Se\n0.249497 0.750503 0.750503 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"Se"
],
"chemical_system": "Cu-Nb-Se",
"density": 5.344951230226393,
"density_atomic": 0.042961478141798765,
"volume": 186.21333217621563,
"volume_molar": 14.017536221922597,
"formula_full": "Nb1 Cu3 Se4",
"formula_reduced": "NbCu3Se4",
"formula_anonymous": "AB3C4",
"energy": -42.39126796,
"energy_per_atom": -5.298908495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50326796,
"band_gap": 1.3604000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.238000Z",
"spacegroup": 215
},
{
"id": "mp-979253",
"created_at": "2022-09-04T14:39:17.037570Z",
"structure_string": "Sm3 Tm1\n1.0\n5.088412 0.000000 0.000000\n0.000000 5.088412 0.000000\n0.000000 0.000000 5.088412\nSm Tm\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Tm"
],
"chemical_system": "Sm-Tm",
"density": 7.814549314278017,
"density_atomic": 0.03036079831964285,
"volume": 131.74884131462633,
"volume_molar": 19.835251684089577,
"formula_full": "Sm3 Tm1",
"formula_reduced": "Sm3Tm",
"formula_anonymous": "AB3",
"energy": -18.58639137,
"energy_per_atom": -4.6465978425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.58639137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.802000Z",
"spacegroup": 221
},
{
"id": "mp-556562",
"created_at": "2022-09-04T14:39:11.937895Z",
"structure_string": "Li2 As2 H12 O6 F12\n1.0\n4.271308 -7.398122 0.000000\n4.271308 7.398122 0.000000\n0.000000 0.000000 5.592624\nLi As H O F\n2 2 12 6 12\ndirect\n0.000000 0.000000 0.803364 Li\n0.000000 0.000000 0.303364 Li\n0.333333 0.666667 0.429434 As\n0.666667 0.333333 0.929434 As\n0.940565 0.240892 0.558593 H\n0.300327 0.240892 0.558593 H\n0.300327 0.059435 0.558593 H\n0.059435 0.759108 0.058593 H\n0.759108 0.699673 0.558593 H\n0.699673 0.759108 0.058593 H\n0.759108 0.059435 0.558593 H\n0.240892 0.940565 0.058593 H\n0.240892 0.300327 0.058593 H\n0.699673 0.940565 0.058593 H\n0.059435 0.300327 0.058593 H\n0.940565 0.699673 0.558593 H\n0.779824 0.889912 0.052863 O\n0.110088 0.220176 0.052863 O\n0.220176 0.110088 0.552863 O\n0.889912 0.779824 0.552863 O\n0.889912 0.110088 0.552863 O\n0.110088 0.889912 0.052863 O\n0.431458 0.568542 0.245302 F\n0.765089 0.530177 0.110650 F\n0.568542 0.137084 0.745302 F\n0.568542 0.431458 0.745302 F\n0.234911 0.765089 0.610650 F\n0.469823 0.234911 0.110650 F\n0.765089 0.234911 0.110650 F\n0.530177 0.765089 0.610650 F\n0.431458 0.862916 0.245302 F\n0.862916 0.431458 0.745302 F\n0.137084 0.568542 0.245302 F\n0.234911 0.469823 0.610650 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"As",
"H",
"O",
"F"
],
"chemical_system": "As-F-H-Li-O",
"density": 2.3480934169951806,
"density_atomic": 0.09619465055734734,
"volume": 353.4500079059031,
"volume_molar": 6.260369703624885,
"formula_full": "Li2 As2 H12 O6 F12",
"formula_reduced": "LiAsH6(OF2)3",
"formula_anonymous": "ABC3D6E6",
"energy": -172.19519759,
"energy_per_atom": -5.064564635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.52919759,
"band_gap": 3.7962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.285000Z",
"spacegroup": 186
},
{
"id": "mp-1224927",
"created_at": "2022-09-04T14:39:11.944626Z",
"structure_string": "Fe3 Ni3 Pt2\n1.0\n3.647844 0.000000 0.000000\n0.000000 3.681605 0.000000\n0.000000 0.000000 7.230531\nFe Ni Pt\n3 3 2\ndirect\n0.500000 0.500000 0.253856 Fe\n0.500000 0.500000 0.746144 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.249579 Pt\n0.000000 0.000000 0.750421 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"Pt"
],
"chemical_system": "Fe-Ni-Pt",
"density": 12.547962749769004,
"density_atomic": 0.08238465852743368,
"volume": 97.1054580184494,
"volume_molar": 7.309784209392162,
"formula_full": "Fe3 Ni3 Pt2",
"formula_reduced": "Fe3Ni3Pt2",
"formula_anonymous": "A2B3C3",
"energy": -56.11805597,
"energy_per_atom": -7.01475699625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.11805597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.8804845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.728000Z",
"spacegroup": 47
},
{
"id": "mp-25964",
"created_at": "2022-09-04T14:39:11.993786Z",
"structure_string": "Fe2 P8 O24\n1.0\n5.765655 4.113791 0.000000\n-5.765655 4.113791 0.000000\n0.000000 0.441236 9.503902\nFe P O\n2 8 24\ndirect\n0.395492 0.604508 0.250000 Fe\n0.604508 0.395492 0.750000 Fe\n0.780413 0.704342 0.471508 P\n0.704342 0.780413 0.971508 P\n0.223009 0.871452 0.466396 P\n0.871452 0.223009 0.966396 P\n0.219587 0.295658 0.528492 P\n0.128548 0.776991 0.033604 P\n0.295658 0.219587 0.028492 P\n0.776991 0.128548 0.533604 P\n0.620049 0.642291 0.855499 O\n0.841690 0.367604 0.856367 O\n0.105753 0.267682 0.969151 O\n0.001573 0.798443 0.402246 O\n0.367604 0.841690 0.356367 O\n0.428592 0.217112 0.903065 O\n0.782888 0.571408 0.596935 O\n0.201557 0.998427 0.097754 O\n0.158310 0.632396 0.143633 O\n0.770230 0.224484 0.391707 O\n0.217112 0.428592 0.403065 O\n0.267682 0.105753 0.469151 O\n0.379951 0.357709 0.144501 O\n0.357709 0.379951 0.644501 O\n0.224484 0.770230 0.891707 O\n0.798443 0.001573 0.902246 O\n0.894247 0.732318 0.030849 O\n0.998427 0.201557 0.597754 O\n0.229770 0.775516 0.608293 O\n0.632396 0.158310 0.643633 O\n0.732318 0.894247 0.530849 O\n0.775516 0.229770 0.108293 O\n0.642291 0.620049 0.355499 O\n0.571408 0.782888 0.096935 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.738338997988858,
"density_atomic": 0.07541471538268428,
"volume": 450.8403940460488,
"volume_molar": 7.985365627174034,
"formula_full": "Fe2 P8 O24",
"formula_reduced": "Fe(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -257.97933887,
"energy_per_atom": -7.587627613823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.97933887,
"band_gap": 0.0815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.044000Z",
"spacegroup": 15
},
{
"id": "mp-1023288",
"created_at": "2022-09-04T14:39:12.000116Z",
"structure_string": "Cs2 Ca2 Mg12\n1.0\n5.259137 0.000000 0.000000\n0.000000 7.104815 0.000000\n0.000000 0.000000 13.506856\nCs Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.181888 Cs\n0.500000 0.000000 0.681888 Cs\n0.500000 0.000000 0.165913 Ca\n0.500000 0.500000 0.665913 Ca\n0.500000 0.238813 0.423396 Mg\n0.500000 0.761187 0.423396 Mg\n0.000000 0.767688 0.046881 Mg\n0.000000 0.232312 0.046881 Mg\n0.000000 0.000000 0.349542 Mg\n0.000000 0.500000 0.362099 Mg\n0.500000 0.738813 0.923396 Mg\n0.500000 0.261187 0.923396 Mg\n0.000000 0.267688 0.546881 Mg\n0.000000 0.732312 0.546881 Mg\n0.000000 0.500000 0.849542 Mg\n0.000000 0.000000 0.862099 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"Mg"
],
"chemical_system": "Ca-Cs-Mg",
"density": 2.097945503395952,
"density_atomic": 0.031702860860685196,
"volume": 504.6863142828111,
"volume_molar": 18.995575151604292,
"formula_full": "Cs2 Ca2 Mg12",
"formula_reduced": "CsCaMg6",
"formula_anonymous": "ABC6",
"energy": -21.12963308,
"energy_per_atom": -1.3206020675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.12963308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.815000Z",
"spacegroup": 38
},
{
"id": "mp-1185040",
"created_at": "2022-09-04T14:39:12.001998Z",
"structure_string": "La1 Nd1 Ir2\n1.0\n0.000000 3.578985 3.578985\n3.578985 0.000000 3.578985\n3.578985 3.578985 0.000000\nLa Nd Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Nd",
"Ir"
],
"chemical_system": "Ir-La-Nd",
"density": 12.090485503785086,
"density_atomic": 0.04362649885156045,
"volume": 91.68739425114163,
"volume_molar": 13.80385985244974,
"formula_full": "La1 Nd1 Ir2",
"formula_reduced": "LaNdIr2",
"formula_anonymous": "ABC2",
"energy": -29.68301684,
"energy_per_atom": -7.42075421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.68301684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.363000Z",
"spacegroup": 225
},
{
"id": "mp-643288",
"created_at": "2022-09-04T14:39:12.015726Z",
"structure_string": "Cs2 Li4 H12 N6\n1.0\n4.564926 -6.556904 0.000000\n4.564926 6.556904 0.000000\n0.000000 0.000000 5.871548\nCs Li H N\n2 4 12 6\ndirect\n0.311703 0.688297 0.750000 Cs\n0.688297 0.311703 0.250000 Cs\n0.848953 0.848953 0.000000 Li\n0.848953 0.848953 0.500000 Li\n0.151047 0.151047 0.000000 Li\n0.151047 0.151047 0.500000 Li\n0.923151 0.369910 0.750000 H\n0.369910 0.923151 0.250000 H\n0.076849 0.630090 0.250000 H\n0.630090 0.076849 0.750000 H\n0.518791 0.398069 0.750000 H\n0.398069 0.518791 0.250000 H\n0.481209 0.601931 0.250000 H\n0.601931 0.481209 0.750000 H\n0.530981 0.064308 0.750000 H\n0.064308 0.530981 0.250000 H\n0.469019 0.935692 0.250000 H\n0.935692 0.469019 0.750000 H\n0.054582 0.945418 0.750000 N\n0.945418 0.054582 0.250000 N\n0.231524 0.028605 0.750000 N\n0.028605 0.231524 0.250000 N\n0.768476 0.971395 0.250000 N\n0.971395 0.768476 0.750000 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Li",
"H",
"N"
],
"chemical_system": "Cs-H-Li-N",
"density": 1.8410937213377703,
"density_atomic": 0.06828040107919635,
"volume": 351.49178418215695,
"volume_molar": 8.819720834702045,
"formula_full": "Cs2 Li4 H12 N6",
"formula_reduced": "CsLi2(H2N)3",
"formula_anonymous": "AB2C3D6",
"energy": -103.30429505,
"energy_per_atom": -4.304345627083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.99029505,
"band_gap": 0.6641000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.015000Z",
"spacegroup": 63
}
]
}