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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=54",
"results": [
{
"id": "mp-631529",
"created_at": "2022-09-04T14:45:30.501672Z",
"structure_string": "B1 Se2 Cl1\n1.0\n0.000000 3.223703 3.223703\n3.223703 0.000000 3.223703\n3.223703 3.223703 0.000000\nB Se Cl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 B\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"B",
"Se",
"Cl"
],
"chemical_system": "B-Cl-Se",
"density": 5.060293874997788,
"density_atomic": 0.059698707073489836,
"volume": 67.0031261326305,
"volume_molar": 10.087556423268383,
"formula_full": "B1 Se2 Cl1",
"formula_reduced": "BSe2Cl",
"formula_anonymous": "ABC2",
"energy": -10.69832159,
"energy_per_atom": -2.6745803975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.08432159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.136000Z",
"spacegroup": 225
},
{
"id": "mp-758667",
"created_at": "2022-09-04T14:45:30.579367Z",
"structure_string": "Li1 Ni6 O6 F1\n1.0\n-1.486791 1.486791 14.853309\n1.486791 -1.486791 14.853309\n1.486791 1.486791 -14.853309\nLi Ni O F\n1 6 6 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.572899 0.572899 0.000000 Ni\n0.142962 0.142962 0.000000 Ni\n0.714453 0.714453 0.000000 Ni\n0.285547 0.285547 0.000000 Ni\n0.857038 0.857038 0.000000 Ni\n0.427101 0.427101 0.000000 Ni\n0.071593 0.071593 0.000000 O\n0.643310 0.643310 0.000000 O\n0.214418 0.214418 0.000000 O\n0.785582 0.785582 0.000000 O\n0.356690 0.356690 0.000000 O\n0.928407 0.928407 0.000000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 5.994217819777992,
"density_atomic": 0.1065969997563341,
"volume": 131.33577898066596,
"volume_molar": 5.649446770327285,
"formula_full": "Li1 Ni6 O6 F1",
"formula_reduced": "LiNi6O6F",
"formula_anonymous": "ABC6D6",
"energy": -88.34330758,
"energy_per_atom": -6.310236255714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.51330758,
"band_gap": 2.2594000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.691000Z",
"spacegroup": 139
},
{
"id": "mp-1093589",
"created_at": "2022-09-04T14:45:30.582378Z",
"structure_string": "Zn1 Sb1 Ru2\n1.0\n-5.022262 5.383708 7.608898\n5.022262 -5.383708 7.608898\n5.022262 5.383708 -7.608898\nZn Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.257555 0.257555 Ru\n0.000000 0.742445 0.742445 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Zn",
"density": 0.7855628296683416,
"density_atomic": 0.004860683865743161,
"volume": 822.9294705197683,
"volume_molar": 123.89492767555788,
"formula_full": "Zn1 Sb1 Ru2",
"formula_reduced": "ZnSbRu2",
"formula_anonymous": "ABC2",
"energy": -13.00575927,
"energy_per_atom": -3.2514398175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00575927,
"band_gap": 0.0113000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3810123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.884000Z",
"spacegroup": 71
},
{
"id": "mp-554223",
"created_at": "2022-09-04T14:45:30.463411Z",
"structure_string": "Rb4 Sc4 As8 O28\n1.0\n10.798343 0.000000 0.000000\n0.000000 7.973334 0.000000\n0.000000 2.540595 8.567346\nRb Sc As O\n4 4 8 28\ndirect\n0.180239 0.827651 0.550040 Rb\n0.319761 0.827651 0.050040 Rb\n0.819761 0.172349 0.449960 Rb\n0.680239 0.172349 0.949960 Rb\n0.400329 0.235648 0.235710 Sc\n0.599671 0.764352 0.764290 Sc\n0.099671 0.235648 0.735710 Sc\n0.900329 0.764352 0.264290 Sc\n0.092080 0.138182 0.165315 As\n0.861883 0.557340 0.690597 As\n0.907920 0.861818 0.834685 As\n0.592080 0.861818 0.334685 As\n0.361883 0.442660 0.809403 As\n0.638117 0.557340 0.190597 As\n0.138117 0.442660 0.309403 As\n0.407920 0.138182 0.665315 As\n0.288187 0.452317 0.248174 O\n0.950537 0.648857 0.820167 O\n0.891545 0.690914 0.509672 O\n0.711813 0.547683 0.751826 O\n0.235256 0.086071 0.245370 O\n0.764744 0.913929 0.754630 O\n0.513130 0.999704 0.778292 O\n0.013130 0.000296 0.721708 O\n0.549463 0.648857 0.320167 O\n0.087313 0.148541 0.975046 O\n0.108455 0.309086 0.490328 O\n0.735256 0.913929 0.254630 O\n0.080797 0.648106 0.277977 O\n0.580797 0.351894 0.222023 O\n0.912687 0.851459 0.024954 O\n0.986870 0.999704 0.278292 O\n0.788187 0.547683 0.251826 O\n0.211813 0.452317 0.748174 O\n0.391545 0.309086 0.990328 O\n0.608455 0.690914 0.009672 O\n0.419203 0.648106 0.777977 O\n0.919203 0.351894 0.722023 O\n0.264744 0.086071 0.745370 O\n0.412687 0.148541 0.475046 O\n0.486870 0.000296 0.221708 O\n0.450537 0.351143 0.679833 O\n0.049463 0.351143 0.179833 O\n0.587313 0.851459 0.524954 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.532179238634268,
"density_atomic": 0.05964984158155646,
"volume": 737.6381702513131,
"volume_molar": 10.095820207277846,
"formula_full": "Rb4 Sc4 As8 O28",
"formula_reduced": "RbScAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -310.27279438,
"energy_per_atom": -7.051654417727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.03679438,
"band_gap": 3.5429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.254000Z",
"spacegroup": 14
},
{
"id": "mp-20130",
"created_at": "2022-09-04T14:45:30.470047Z",
"structure_string": "Pu3 Al1\n1.0\n4.445935 0.000000 0.000000\n0.000000 4.445935 0.000000\n0.000000 0.000000 4.286206\nPu Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Pu\n0.500000 0.000000 0.500000 Pu\n0.000000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Al"
],
"chemical_system": "Al-Pu",
"density": 14.875824699596228,
"density_atomic": 0.04721290610480818,
"volume": 84.72259663746135,
"volume_molar": 12.755285062587374,
"formula_full": "Pu3 Al1",
"formula_reduced": "Pu3Al",
"formula_anonymous": "AB3",
"energy": -45.4631446,
"energy_per_atom": -11.36578615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.4631446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4452855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.467000Z",
"spacegroup": 123
},
{
"id": "mp-1236649",
"created_at": "2022-09-04T14:45:30.506391Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.890687 0.020399 0.035608\n-2.928223 4.960497 0.073427\n0.048644 0.125775 7.145096\nBa Li Ti O\n3 1 3 8\ndirect\n0.058104 0.019699 0.034747 Ba\n0.275312 0.647026 0.631896 Ba\n0.666667 0.333342 0.333317 Ba\n0.666624 0.833308 0.833400 Li\n0.983708 0.011100 0.515980 Ti\n0.349718 0.655622 0.150763 Ti\n0.666789 0.333395 0.833392 Ti\n0.016665 0.511315 0.003958 O\n0.166643 0.333337 0.333335 O\n0.512811 0.996590 0.998325 O\n0.666599 0.833303 0.333294 O\n0.316553 0.155273 0.662624 O\n0.515541 0.510144 0.995366 O\n0.820506 0.670070 0.668339 O\n0.817758 0.156478 0.671299 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 5.482719318429418,
"density_atomic": 0.07172375940539318,
"volume": 209.13571910275655,
"volume_molar": 8.396298255870805,
"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -115.86837791,
"energy_per_atom": -7.7245585273333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.37237791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3677417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.284000Z",
"spacegroup": 2
},
{
"id": "mp-1034297",
"created_at": "2022-09-04T14:45:30.581914Z",
"structure_string": "Sr1 Mg14 Sn1 O16\n1.0\n8.804506 0.000000 -0.000000\n0.000000 8.804506 0.000000\n-0.000000 0.000000 4.483918\nSr Mg Sn O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.258069 0.500000 Mg\n0.000000 0.741931 0.500000 Mg\n0.500000 0.241225 0.500000 Mg\n0.500000 0.758775 0.500000 Mg\n0.258069 0.000000 0.500000 Mg\n0.241225 0.500000 0.500000 Mg\n0.741931 0.000000 0.500000 Mg\n0.758775 0.500000 0.500000 Mg\n0.249093 0.249093 -0.000000 Mg\n0.249093 0.750907 -0.000000 Mg\n0.750907 0.249093 0.000000 Mg\n0.750907 0.750907 0.000000 Mg\n0.000000 0.000000 -0.000000 Sn\n0.268369 0.000000 -0.000000 O\n0.231206 0.500000 -0.000000 O\n0.731631 0.000000 -0.000000 O\n0.768794 0.500000 -0.000000 O\n0.250021 0.250021 0.500000 O\n0.250021 0.749979 0.500000 O\n0.749979 0.250021 0.500000 O\n0.749979 0.749979 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.268369 0.000000 O\n0.000000 0.731631 -0.000000 O\n0.500000 0.231206 0.000000 O\n0.500000 0.768794 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Sr",
"density": 3.8342057034667505,
"density_atomic": 0.09206240775190351,
"volume": 347.5903007689733,
"volume_molar": 6.541367868879667,
"formula_full": "Sr1 Mg14 Sn1 O16",
"formula_reduced": "SrMg14SnO16",
"formula_anonymous": "ABC14D16",
"energy": -196.44390545,
"energy_per_atom": -6.1388720453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45190545,
"band_gap": 7.2807,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.952000Z",
"spacegroup": 123
},
{
"id": "mp-1198935",
"created_at": "2022-09-04T14:45:30.592812Z",
"structure_string": "K4 Na4 Sm8 Ta4 O26\n1.0\n2.860217 12.213445 0.000000\n-2.860217 12.213445 0.000000\n0.000000 5.040660 10.143017\nK Na Sm Ta O\n4 4 8 4 26\ndirect\n0.800380 0.698020 0.367322 K\n0.301980 0.199620 0.132678 K\n0.199620 0.301980 0.632678 K\n0.698020 0.800380 0.867322 K\n0.877338 0.804155 0.023613 Na\n0.195845 0.122662 0.476387 Na\n0.122662 0.195845 0.976387 Na\n0.804155 0.877338 0.523613 Na\n0.608570 0.517218 0.549994 Sm\n0.482782 0.391430 0.950006 Sm\n0.391430 0.482782 0.450006 Sm\n0.517218 0.608570 0.049994 Sm\n0.974118 0.900767 0.172052 Sm\n0.099233 0.025882 0.327948 Sm\n0.025882 0.099233 0.827948 Sm\n0.900767 0.974118 0.672052 Sm\n0.683839 0.617408 0.217754 Ta\n0.382592 0.316161 0.282246 Ta\n0.316161 0.382592 0.782246 Ta\n0.617408 0.683839 0.717754 Ta\n0.905013 0.358276 0.359339 O\n0.641724 0.094987 0.140661 O\n0.094987 0.641724 0.640661 O\n0.358276 0.905013 0.859339 O\n0.859214 0.410060 0.622913 O\n0.589940 0.140786 0.877087 O\n0.140786 0.589940 0.377087 O\n0.410060 0.859214 0.122913 O\n0.179129 0.560721 0.138206 O\n0.439279 0.820871 0.361794 O\n0.820871 0.439279 0.861794 O\n0.560721 0.179129 0.638206 O\n0.797463 0.672442 0.124410 O\n0.327558 0.202537 0.375590 O\n0.202537 0.327558 0.875590 O\n0.672442 0.797463 0.624410 O\n0.240925 0.759075 0.250000 O\n0.759075 0.240925 0.750000 O\n0.370955 0.831318 0.659564 O\n0.168682 0.629045 0.840436 O\n0.629045 0.168682 0.340436 O\n0.831318 0.370955 0.159564 O\n0.750428 0.247283 0.477162 O\n0.752717 0.249572 0.022838 O\n0.249572 0.752717 0.522838 O\n0.247283 0.750428 0.977162 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"K",
"Na",
"Sm",
"Ta",
"O"
],
"chemical_system": "K-Na-O-Sm-Ta",
"density": 6.071326249084339,
"density_atomic": 0.0649117799378882,
"volume": 708.6541155398263,
"volume_molar": 9.277423552030733,
"formula_full": "K4 Na4 Sm8 Ta4 O26",
"formula_reduced": "K2Na2Sm4Ta2O13",
"formula_anonymous": "A2B2C2D4E13",
"energy": -374.93441349,
"energy_per_atom": -8.150748119347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.07241349,
"band_gap": 3.9738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.545000Z",
"spacegroup": 15
},
{
"id": "mp-1028065",
"created_at": "2022-09-04T14:45:30.592620Z",
"structure_string": "Y1 Mg14 V1\n1.0\n6.431722 0.051013 0.000000\n-3.171683 5.493515 0.000000\n0.000000 0.000000 10.344319\nY Mg V\n1 14 1\ndirect\n0.161334 0.330666 0.125000 Y\n0.167385 0.333692 0.625000 Mg\n0.162934 0.831467 0.625000 Mg\n0.656104 0.321119 0.125000 Mg\n0.665617 0.336009 0.625000 Mg\n0.656104 0.834984 0.125000 Mg\n0.665617 0.829607 0.625000 Mg\n0.334951 0.162942 0.376129 Mg\n0.334951 0.162942 0.873871 Mg\n0.334951 0.672009 0.376129 Mg\n0.334951 0.672009 0.873871 Mg\n0.835374 0.167687 0.382536 Mg\n0.835374 0.167687 0.867464 Mg\n0.842854 0.671427 0.363374 Mg\n0.842854 0.671427 0.886626 Mg\n0.168649 0.834324 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"V"
],
"chemical_system": "Mg-V-Y",
"density": 2.171364914934684,
"density_atomic": 0.04357689690182943,
"volume": 367.16703431281485,
"volume_molar": 13.819572269147006,
"formula_full": "Y1 Mg14 V1",
"formula_reduced": "YMg14V",
"formula_anonymous": "ABC14",
"energy": -36.81055537,
"energy_per_atom": -2.300659710625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.81055537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2977309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.896000Z",
"spacegroup": 38
},
{
"id": "mp-1222201",
"created_at": "2022-09-04T14:45:30.610389Z",
"structure_string": "Mg6 Fe2 Si4 O16\n1.0\n4.805164 0.000000 0.000000\n0.000000 6.098098 0.000000\n0.000000 0.000000 10.425418\nMg Fe Si O\n6 2 4 16\ndirect\n0.256623 0.000000 0.222335 Mg\n0.743377 0.000000 0.722335 Mg\n0.249857 0.749768 0.500069 Mg\n0.750143 0.250232 0.000069 Mg\n0.249857 0.250232 0.500069 Mg\n0.750143 0.749768 0.000069 Mg\n0.235610 0.500000 0.778560 Fe\n0.764390 0.500000 0.278560 Fe\n0.675090 0.500000 0.595260 Si\n0.324910 0.500000 0.095260 Si\n0.822048 0.000000 0.407042 Si\n0.177952 0.000000 0.907042 Si\n0.531485 0.719241 0.662143 O\n0.468515 0.280759 0.162143 O\n0.973049 0.212925 0.336783 O\n0.026951 0.787075 0.836783 O\n0.973049 0.787075 0.336783 O\n0.026951 0.212925 0.836783 O\n0.531485 0.280759 0.662143 O\n0.468515 0.719241 0.162143 O\n0.014898 0.500000 0.587850 O\n0.985102 0.500000 0.087850 O\n0.482346 0.000000 0.408208 O\n0.517654 0.000000 0.908208 O\n0.476641 0.500000 0.950621 O\n0.523359 0.500000 0.450621 O\n0.028508 0.000000 0.052134 O\n0.971492 0.000000 0.552134 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.4019265179616576,
"density_atomic": 0.09165621956483747,
"volume": 305.48936158328945,
"volume_molar": 6.5703569147753775,
"formula_full": "Mg6 Fe2 Si4 O16",
"formula_reduced": "Mg3Fe(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -211.15651585,
"energy_per_atom": -7.5413041375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.65251585,
"band_gap": 3.8682,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.210000Z",
"spacegroup": 26
},
{
"id": "mp-757490",
"created_at": "2022-09-04T14:45:30.510305Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n-5.592845 0.000000 0.000000\n1.475255 8.018974 0.000000\n-0.135799 -2.185832 -9.183084\nLi Sn P O\n4 4 4 16\ndirect\n0.867614 0.990802 0.629994 Li\n0.749405 0.461760 0.815920 Li\n0.250595 0.538240 0.184080 Li\n0.132386 0.009198 0.370006 Li\n0.767050 0.154412 0.091731 Sn\n0.751535 0.627208 0.390383 Sn\n0.248465 0.372792 0.609617 Sn\n0.232950 0.845588 0.908269 Sn\n0.711189 0.249794 0.452654 P\n0.816451 0.746552 0.105850 P\n0.183549 0.253448 0.894150 P\n0.288811 0.750206 0.547346 P\n0.896839 0.146192 0.491851 O\n0.991729 0.327406 0.824767 O\n0.801617 0.309635 0.308799 O\n0.723075 0.419850 0.572801 O\n0.880608 0.948057 0.171048 O\n0.563497 0.668206 0.146367 O\n0.849080 0.716671 0.935437 O\n0.447115 0.154117 0.428971 O\n0.552885 0.845883 0.571029 O\n0.150920 0.283329 0.064563 O\n0.436503 0.331794 0.853633 O\n0.119392 0.051943 0.828952 O\n0.276925 0.580150 0.427199 O\n0.198383 0.690365 0.691201 O\n0.008271 0.672594 0.175233 O\n0.103161 0.853808 0.508149 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.5581026477527913,
"density_atomic": 0.06798574884938725,
"volume": 411.85101986638426,
"volume_molar": 8.85794576351758,
"formula_full": "Li4 Sn4 P4 O16",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -191.55011254,
"energy_per_atom": -6.8410754478571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.55811254,
"band_gap": 3.3675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.708000Z",
"spacegroup": 2
},
{
"id": "mp-697268",
"created_at": "2022-09-04T14:45:28.515668Z",
"structure_string": "Ag8 H16 S8 N8 O24\n1.0\n7.963279 0.000000 0.000000\n0.000000 8.218353 0.000000\n0.000000 0.000000 11.870045\nAg H S N O\n8 16 8 8 24\ndirect\n0.616096 0.250467 0.896808 Ag\n0.116096 0.749533 0.603192 Ag\n0.383904 0.249533 0.396808 Ag\n0.883904 0.750467 0.103192 Ag\n0.383904 0.749533 0.103192 Ag\n0.883904 0.250467 0.396808 Ag\n0.616096 0.750467 0.603192 Ag\n0.116096 0.249533 0.896808 Ag\n0.493244 0.136802 0.106123 H\n0.993244 0.863198 0.393877 H\n0.506756 0.363198 0.606123 H\n0.006756 0.636802 0.893877 H\n0.506756 0.863198 0.893877 H\n0.006756 0.136802 0.606123 H\n0.493244 0.636802 0.393877 H\n0.993244 0.363198 0.106123 H\n0.704384 0.117085 0.112342 H\n0.204384 0.882915 0.387658 H\n0.295616 0.382915 0.612342 H\n0.795616 0.617085 0.887658 H\n0.295616 0.882915 0.887658 H\n0.795616 0.117085 0.612342 H\n0.704384 0.617085 0.387658 H\n0.204384 0.382915 0.112342 H\n0.880321 0.368966 0.663343 S\n0.380321 0.631034 0.836657 S\n0.119679 0.131034 0.163343 S\n0.619679 0.868966 0.336657 S\n0.119679 0.631034 0.336657 S\n0.619679 0.368966 0.163343 S\n0.880321 0.868966 0.836657 S\n0.380321 0.131034 0.663343 S\n0.606927 0.192777 0.089205 N\n0.106927 0.807223 0.410795 N\n0.393073 0.307223 0.589205 N\n0.893073 0.692777 0.910795 N\n0.393073 0.807223 0.910795 N\n0.893073 0.192777 0.589205 N\n0.606927 0.692777 0.410795 N\n0.106927 0.307223 0.089205 N\n0.865376 0.328793 0.784999 O\n0.365376 0.671207 0.715001 O\n0.134624 0.171207 0.284999 O\n0.634624 0.828793 0.215001 O\n0.134624 0.671207 0.215001 O\n0.634624 0.328793 0.284999 O\n0.865376 0.828793 0.715001 O\n0.365376 0.171207 0.784999 O\n0.727822 0.447194 0.620059 O\n0.227822 0.552806 0.879941 O\n0.272178 0.052806 0.120059 O\n0.772178 0.947194 0.379941 O\n0.272178 0.552806 0.379941 O\n0.772178 0.447194 0.120059 O\n0.727822 0.947194 0.879941 O\n0.227822 0.052806 0.620059 O\n0.537849 0.548072 0.863035 O\n0.037849 0.451928 0.636965 O\n0.462151 0.951928 0.363035 O\n0.962151 0.048072 0.136965 O\n0.462151 0.451928 0.136965 O\n0.962151 0.548072 0.363035 O\n0.537849 0.048072 0.636965 O\n0.037849 0.951928 0.863035 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 3.487724566794192,
"density_atomic": 0.08238551963772625,
"volume": 776.8355444188144,
"volume_molar": 7.309707806033332,
"formula_full": "Ag8 H16 S8 N8 O24",
"formula_reduced": "AgH2SNO3",
"formula_anonymous": "ABCD2E3",
"energy": -360.68643819,
"energy_per_atom": -5.63572559671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.31043819,
"band_gap": 2.8033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.263000Z",
"spacegroup": 61
}
]
}