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=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12127",
"results": [
{
"id": "mp-1029522",
"created_at": "2022-09-04T14:47:41.438138Z",
"structure_string": "Li56 Sb8 N32\n1.0\n9.935714 0.000000 0.000000\n0.000000 9.935714 0.000000\n0.000000 0.000000 9.935714\nLi Sb N\n56 8 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.750000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.500000 0.250000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.260123 0.739877 0.260123 Li\n0.739877 0.260123 0.260123 Li\n0.260123 0.260123 0.739877 Li\n0.739877 0.739877 0.739877 Li\n0.760123 0.760123 0.239877 Li\n0.239877 0.760123 0.760123 Li\n0.760123 0.239877 0.760123 Li\n0.239877 0.239877 0.239877 Li\n0.500000 0.500000 0.230563 Li\n0.500000 0.769437 0.500000 Li\n0.230563 0.500000 0.500000 Li\n0.500000 0.230563 0.500000 Li\n0.769437 0.500000 0.500000 Li\n0.500000 0.500000 0.769437 Li\n0.000000 0.730563 0.000000 Li\n0.000000 0.000000 0.269437 Li\n0.730563 0.000000 0.000000 Li\n0.000000 0.000000 0.730563 Li\n0.269437 0.000000 0.000000 Li\n0.000000 0.269437 0.000000 Li\n0.510837 0.731182 0.250579 Li\n0.268818 0.749421 0.510837 Li\n0.250579 0.489163 0.268818 Li\n0.489163 0.268818 0.250579 Li\n0.731182 0.250579 0.510837 Li\n0.749421 0.510837 0.268818 Li\n0.510837 0.268818 0.749421 Li\n0.268818 0.250579 0.489163 Li\n0.250579 0.510837 0.731182 Li\n0.489163 0.731182 0.749421 Li\n0.731182 0.749421 0.489163 Li\n0.749421 0.489163 0.731182 Li\n0.010837 0.750579 0.231182 Li\n0.768818 0.010837 0.249421 Li\n0.750579 0.768818 0.989163 Li\n0.989163 0.750579 0.768818 Li\n0.231182 0.010837 0.750579 Li\n0.249421 0.768818 0.010837 Li\n0.010837 0.249421 0.768818 Li\n0.768818 0.989163 0.750579 Li\n0.750579 0.231182 0.010837 Li\n0.989163 0.249421 0.231182 Li\n0.231182 0.989163 0.249421 Li\n0.249421 0.231182 0.989163 Li\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.750000 0.500000 Sb\n0.250000 0.500000 0.000000 Sb\n0.000000 0.250000 0.500000 Sb\n0.750000 0.500000 0.000000 Sb\n0.500000 0.000000 0.750000 Sb\n0.381886 0.618114 0.381886 N\n0.618114 0.381886 0.381886 N\n0.381886 0.381886 0.618114 N\n0.618114 0.618114 0.618114 N\n0.881886 0.881886 0.118114 N\n0.118114 0.881886 0.881886 N\n0.881886 0.118114 0.881886 N\n0.118114 0.118114 0.118114 N\n0.382756 0.878384 0.133341 N\n0.121616 0.866659 0.382756 N\n0.133341 0.617244 0.121616 N\n0.617244 0.121616 0.133341 N\n0.878384 0.133341 0.382756 N\n0.866659 0.382756 0.121616 N\n0.382756 0.121616 0.866659 N\n0.121616 0.133341 0.617244 N\n0.133341 0.382756 0.878384 N\n0.617244 0.878384 0.866659 N\n0.878384 0.866659 0.617244 N\n0.866659 0.617244 0.878384 N\n0.882756 0.633341 0.378384 N\n0.621616 0.882756 0.366659 N\n0.633341 0.621616 0.117244 N\n0.117244 0.633341 0.621616 N\n0.378384 0.882756 0.633341 N\n0.366659 0.621616 0.882756 N\n0.882756 0.366659 0.621616 N\n0.621616 0.117244 0.633341 N\n0.633341 0.378384 0.882756 N\n0.117244 0.366659 0.378384 N\n0.378384 0.117244 0.366659 N\n0.366659 0.378384 0.117244 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Sb",
"N"
],
"chemical_system": "Li-N-Sb",
"density": 3.0659706995287834,
"density_atomic": 0.09787549862207726,
"volume": 980.837915019784,
"volume_molar": 6.1528583197854765,
"formula_full": "Li56 Sb8 N32",
"formula_reduced": "Li7SbN4",
"formula_anonymous": "AB4C7",
"energy": -458.7055698,
"energy_per_atom": -4.77818301875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.1535698,
"band_gap": 2.2473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.634000Z",
"spacegroup": 218
},
{
"id": "mp-1176520",
"created_at": "2022-09-04T14:47:41.473218Z",
"structure_string": "Mn2 Cr3 Co3 O16\n1.0\n5.760745 0.000000 0.000000\n-2.874417 5.010207 0.000000\n-0.022828 -0.038093 8.892312\nMn Cr Co O\n2 3 3 16\ndirect\n0.327582 0.666067 0.518119 Mn\n0.669675 0.336664 0.018744 Mn\n0.672794 0.831290 0.795356 Cr\n0.169311 0.327760 0.796126 Cr\n0.834672 0.161881 0.297352 Cr\n0.173390 0.829035 0.786097 Co\n0.829323 0.660892 0.289864 Co\n0.331755 0.157915 0.290287 Co\n0.663004 0.831559 0.392669 O\n0.473220 0.524164 0.661100 O\n0.328387 0.673812 0.900966 O\n0.008339 0.991999 0.684191 O\n0.008768 0.993807 0.187213 O\n0.164201 0.344641 0.394130 O\n0.476200 0.956557 0.660119 O\n0.041748 0.524960 0.660353 O\n0.829354 0.174081 0.890900 O\n0.158763 0.831004 0.394682 O\n0.955910 0.481902 0.163970 O\n0.532349 0.045740 0.154180 O\n0.654047 0.333197 0.397439 O\n0.832606 0.666135 0.894942 O\n0.527633 0.483772 0.159888 O\n0.337171 0.171370 0.895590 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mn-O",
"density": 4.520250129579267,
"density_atomic": 0.09351089820963375,
"volume": 256.6545767338962,
"volume_molar": 6.4400416157906,
"formula_full": "Mn2 Cr3 Co3 O16",
"formula_reduced": "Mn2Cr3Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -184.90479155,
"energy_per_atom": -7.704366314583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.66579155,
"band_gap": 0.6543999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.382000Z",
"spacegroup": 1
},
{
"id": "mp-9764",
"created_at": "2022-09-04T14:47:42.328944Z",
"structure_string": "Rb4 Nb2 Ag2 Se8\n1.0\n0.000000 7.183556 12.467706\n3.077765 0.000000 12.467706\n3.077765 7.183556 0.000000\nRb Nb Ag Se\n4 2 2 8\ndirect\n0.319547 0.319547 0.680453 Rb\n0.930453 0.930453 0.569547 Rb\n0.680453 0.680453 0.319547 Rb\n0.569547 0.569547 0.930453 Rb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Ag\n0.372317 0.013207 0.925385 Se\n0.560909 0.324615 0.236793 Se\n0.236793 0.877683 0.560909 Se\n0.324615 0.560909 0.877683 Se\n0.689091 0.925385 0.013207 Se\n0.925385 0.689091 0.372317 Se\n0.013207 0.372317 0.689091 Se\n0.877683 0.236793 0.324615 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"Se"
],
"chemical_system": "Ag-Nb-Rb-Se",
"density": 4.141827493418777,
"density_atomic": 0.02902207740255468,
"volume": 551.3044355188575,
"volume_molar": 20.750205701918148,
"formula_full": "Rb4 Nb2 Ag2 Se8",
"formula_reduced": "Rb2NbAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -76.43562881999999,
"energy_per_atom": -4.777226801249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.65962882,
"band_gap": 1.7584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.693000Z",
"spacegroup": 70
},
{
"id": "mp-760036",
"created_at": "2022-09-04T14:47:41.183041Z",
"structure_string": "Li10 Co2 O6 F2\n1.0\n4.581720 4.670540 0.000000\n-4.581720 4.670540 0.000000\n0.000000 1.129623 4.618665\nLi Co O F\n10 2 6 2\ndirect\n0.170237 0.568566 0.373728 Li\n0.829763 0.431434 0.626272 Li\n0.568566 0.170237 0.373728 Li\n0.431434 0.829763 0.626272 Li\n0.859916 0.859916 0.381594 Li\n0.140084 0.140084 0.618406 Li\n0.341380 0.915984 0.116162 Li\n0.915984 0.341380 0.116162 Li\n0.658620 0.084016 0.883838 Li\n0.084016 0.658620 0.883838 Li\n0.371811 0.371811 0.876359 Co\n0.628189 0.628189 0.123641 Co\n0.893480 0.601247 0.246489 O\n0.363433 0.636567 0.000000 O\n0.601247 0.893480 0.246489 O\n0.636567 0.363433 0.000000 O\n0.398753 0.106520 0.753511 O\n0.106520 0.398753 0.753511 O\n0.147960 0.852040 0.500000 F\n0.852040 0.147960 0.500000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.698836813474597,
"density_atomic": 0.10117842065823632,
"volume": 197.67060871168007,
"volume_molar": 5.952001148883099,
"formula_full": "Li10 Co2 O6 F2",
"formula_reduced": "Li5CoO3F",
"formula_anonymous": "ABC3D5",
"energy": -106.91251300000002,
"energy_per_atom": -5.345625650000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.59051300000002,
"band_gap": 0.1686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0103264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.308000Z",
"spacegroup": 12
},
{
"id": "mp-36111",
"created_at": "2022-09-04T14:47:41.360674Z",
"structure_string": "Li1 Mg1 P1\n1.0\n0.000000 3.008190 3.008190\n3.008190 0.000000 3.008190\n3.008190 3.008190 0.000000\nLi Mg P\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Mg",
"P"
],
"chemical_system": "Li-Mg-P",
"density": 1.8977179158840678,
"density_atomic": 0.055103028598102385,
"volume": 54.443468468506516,
"volume_molar": 10.928874352665595,
"formula_full": "Li1 Mg1 P1",
"formula_reduced": "LiMgP",
"formula_anonymous": "ABC",
"energy": -11.20875866,
"energy_per_atom": -3.736252886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.20875866,
"band_gap": 1.5391000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.706000Z",
"spacegroup": 216
},
{
"id": "mp-984722",
"created_at": "2022-09-04T14:47:41.471821Z",
"structure_string": "Be1 Ga1 O3\n1.0\n3.462523 0.000000 0.000000\n0.000000 3.462523 0.000000\n0.000000 0.000000 3.462523\nBe Ga O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Be",
"Ga",
"O"
],
"chemical_system": "Be-Ga-O",
"density": 5.069464910461347,
"density_atomic": 0.12044589514398509,
"volume": 41.51241513065125,
"volume_molar": 4.999872144086713,
"formula_full": "Be1 Ga1 O3",
"formula_reduced": "BeGaO3",
"formula_anonymous": "ABC3",
"energy": -28.07278591,
"energy_per_atom": -5.614557182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.01178591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0583319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.856000Z",
"spacegroup": 221
},
{
"id": "mp-1184262",
"created_at": "2022-09-04T14:47:41.602303Z",
"structure_string": "Er1 Tm1 Cu2\n1.0\n0.000000 3.407435 3.407435\n3.407435 0.000000 3.407435\n3.407435 3.407435 0.000000\nEr Tm Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tm",
"Cu"
],
"chemical_system": "Cu-Er-Tm",
"density": 9.72265325891224,
"density_atomic": 0.05055303751749491,
"volume": 79.12482011819208,
"volume_molar": 11.912520109035812,
"formula_full": "Er1 Tm1 Cu2",
"formula_reduced": "ErTmCu2",
"formula_anonymous": "ABC2",
"energy": -18.36006457,
"energy_per_atom": -4.5900161425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.36006457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.680000Z",
"spacegroup": 225
},
{
"id": "mp-1072992",
"created_at": "2022-09-04T14:47:41.738637Z",
"structure_string": "Mg4 Si6\n1.0\n-2.982195 0.000000 0.000000\n-0.085389 -7.852441 0.000000\n0.458088 2.785940 7.573725\nMg Si\n4 6\ndirect\n0.974843 0.200952 0.003869 Mg\n0.025157 0.799048 0.996131 Mg\n0.121943 0.195485 0.592000 Mg\n0.878057 0.804515 0.408000 Mg\n0.280380 0.583676 0.619962 Si\n0.719620 0.416324 0.380038 Si\n0.381837 0.919383 0.731046 Si\n0.618163 0.080617 0.268954 Si\n0.599903 0.464488 0.843446 Si\n0.400097 0.535512 0.156554 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4879653999803915,
"density_atomic": 0.05638320362871522,
"volume": 177.35778310594492,
"volume_molar": 10.680735347455503,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -36.73789087,
"energy_per_atom": -3.6737890870000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.16389087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.135000Z",
"spacegroup": 2
},
{
"id": "mp-1215574",
"created_at": "2022-09-04T14:47:41.903227Z",
"structure_string": "Zn1 Ga1 Cu1 Se3\n1.0\n2.007320 6.655198 0.000000\n-2.007320 6.655198 0.000000\n0.000000 2.432847 5.146520\nZn Ga Cu Se\n1 1 1 3\ndirect\n0.336326 0.336326 0.664652 Zn\n0.664364 0.664364 0.324938 Ga\n0.999817 0.999817 0.006445 Cu\n0.500440 0.500440 0.243414 Se\n0.835525 0.835525 0.921308 Se\n0.163531 0.163531 0.589243 Se\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Se-Zn",
"density": 5.259855816403292,
"density_atomic": 0.04363449935204737,
"volume": 137.50587468854445,
"volume_molar": 13.801328878355596,
"formula_full": "Zn1 Ga1 Cu1 Se3",
"formula_reduced": "ZnGaCuSe3",
"formula_anonymous": "ABCD3",
"energy": -23.54290193,
"energy_per_atom": -3.9238169883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.12690193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.610000Z",
"spacegroup": 8
},
{
"id": "mp-1067744",
"created_at": "2022-09-04T14:47:41.932887Z",
"structure_string": "Y1 Tl1 Se2\n1.0\n7.900790 -2.095959 0.000000\n7.900790 2.095959 0.000000\n7.344764 0.000000 3.587473\nY Tl Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.765347 0.765347 0.765347 Se\n0.234653 0.234653 0.234653 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tl",
"Se"
],
"chemical_system": "Se-Tl-Y",
"density": 6.306015837674352,
"density_atomic": 0.033665731310978816,
"volume": 118.81518221157874,
"volume_molar": 17.888043792579385,
"formula_full": "Y1 Tl1 Se2",
"formula_reduced": "YTlSe2",
"formula_anonymous": "ABC2",
"energy": -22.3231954,
"energy_per_atom": -5.58079885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.3791954,
"band_gap": 1.6782000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.311000Z",
"spacegroup": 166
},
{
"id": "mp-25302",
"created_at": "2022-09-04T14:47:41.950885Z",
"structure_string": "Cr1 O2\n1.0\n4.866586 -1.489968 0.000000\n4.866586 1.489968 0.000000\n4.410413 0.000000 2.540063\nCr O\n1 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.769082 0.769082 0.769082 O\n0.230918 0.230918 0.230918 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.7863973474646593,
"density_atomic": 0.08144143682867448,
"volume": 36.8362852722134,
"volume_molar": 7.394443166159467,
"formula_full": "Cr1 O2",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -25.06941692,
"energy_per_atom": -8.356472306666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.69641692,
"band_gap": 0.3688999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21Z",
"spacegroup": 166
},
{
"id": "mp-699466",
"created_at": "2022-09-04T14:47:41.958730Z",
"structure_string": "Zn4 P4 H28 C8 N16 O20\n1.0\n5.153989 0.000000 0.000000\n0.000000 10.732437 0.000000\n0.000000 1.449880 13.742838\nZn P H C N O\n4 4 28 8 16 20\ndirect\n0.203702 0.642114 0.999318 Zn\n0.703702 0.857886 0.000682 Zn\n0.796298 0.357886 0.000682 Zn\n0.296298 0.142114 0.999318 Zn\n0.225023 0.881500 0.125802 P\n0.725023 0.618500 0.874198 P\n0.774977 0.118500 0.874198 P\n0.274977 0.381500 0.125802 P\n0.997490 0.930539 0.446245 H\n0.497490 0.569461 0.553755 H\n0.002510 0.069461 0.553755 H\n0.502510 0.430539 0.446245 H\n0.155503 0.886188 0.340019 H\n0.655503 0.613812 0.659981 H\n0.844497 0.113812 0.659981 H\n0.344497 0.386188 0.340019 H\n0.453297 0.984543 0.269230 H\n0.953297 0.515457 0.730770 H\n0.546703 0.015457 0.730770 H\n0.046703 0.484543 0.269230 H\n0.901459 0.268298 0.348619 H\n0.401459 0.231702 0.651381 H\n0.098541 0.731702 0.651381 H\n0.598541 0.768298 0.348619 H\n0.637249 0.211709 0.425476 H\n0.137249 0.288291 0.574524 H\n0.362751 0.788291 0.574524 H\n0.862751 0.711709 0.425476 H\n0.980737 0.180736 0.209982 H\n0.480737 0.319264 0.790018 H\n0.019263 0.819264 0.790018 H\n0.519263 0.680736 0.209982 H\n0.771518 0.062918 0.172257 H\n0.271518 0.437082 0.827743 H\n0.228482 0.937082 0.827743 H\n0.728482 0.562918 0.172257 H\n0.311447 0.037497 0.398498 C\n0.811447 0.462503 0.601502 C\n0.688553 0.962503 0.601502 C\n0.188553 0.537497 0.398498 C\n0.685182 0.129004 0.302072 C\n0.185182 0.370996 0.697928 C\n0.314818 0.870996 0.697928 C\n0.814818 0.629004 0.302072 C\n0.146535 0.940842 0.397116 N\n0.646535 0.559158 0.602884 N\n0.853465 0.059158 0.602884 N\n0.353465 0.440842 0.397116 N\n0.486798 0.045804 0.320550 N\n0.986798 0.454196 0.679450 N\n0.513202 0.954196 0.679450 N\n0.013202 0.545804 0.320550 N\n0.747663 0.210215 0.364742 N\n0.247663 0.289785 0.635258 N\n0.252337 0.789785 0.635258 N\n0.752337 0.710215 0.364742 N\n0.821384 0.123535 0.221125 N\n0.321384 0.376465 0.778875 N\n0.178616 0.876465 0.778875 N\n0.678616 0.623535 0.221125 N\n0.429953 0.608323 0.892688 O\n0.929953 0.891677 0.107312 O\n0.570047 0.391677 0.107312 O\n0.070047 0.108323 0.892688 O\n0.350691 0.796921 0.049514 O\n0.850691 0.703079 0.950486 O\n0.649309 0.203079 0.950486 O\n0.149309 0.296921 0.049514 O\n0.142214 0.512435 0.106683 O\n0.642214 0.987565 0.893317 O\n0.857786 0.487565 0.893317 O\n0.357786 0.012435 0.106683 O\n0.290795 0.824763 0.229575 O\n0.790795 0.675237 0.770425 O\n0.709205 0.175237 0.770425 O\n0.209205 0.324763 0.229575 O\n0.312310 0.112985 0.461951 O\n0.812310 0.387015 0.538049 O\n0.687690 0.887015 0.538049 O\n0.187690 0.612985 0.461951 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.3022067323126247,
"density_atomic": 0.10523779132586157,
"volume": 760.1831907730324,
"volume_molar": 5.722412722776418,
"formula_full": "Zn4 P4 H28 C8 N16 O20",
"formula_reduced": "ZnPH7C2N4O5",
"formula_anonymous": "ABC2D4E5F7",
"energy": -519.1666157,
"energy_per_atom": -6.489582696249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.6506157,
"band_gap": 4.0413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.066000Z",
"spacegroup": 14
}
]
}