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=-formula_full&page=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=12122",
"results": [
{
"id": "mp-17588",
"created_at": "2022-09-04T14:40:44.079031Z",
"structure_string": "Ag4 Ru4 F28\n1.0\n5.667359 0.000000 0.000000\n0.000000 8.615929 0.000000\n0.000000 4.648558 11.865582\nAg Ru F\n4 4 28\ndirect\n0.289722 0.860499 0.710198 Ag\n0.789722 0.139501 0.789802 Ag\n0.710278 0.139501 0.289802 Ag\n0.210278 0.860499 0.210198 Ag\n0.209159 0.288680 0.436185 Ru\n0.709159 0.711320 0.063815 Ru\n0.790841 0.711320 0.563815 Ru\n0.290841 0.288680 0.936185 Ru\n0.581143 0.981203 0.739850 F\n0.081143 0.018797 0.760150 F\n0.418857 0.018797 0.260150 F\n0.918857 0.981203 0.239850 F\n0.382806 0.314487 0.552685 F\n0.882806 0.685513 0.947315 F\n0.617194 0.685513 0.447315 F\n0.117194 0.314487 0.052685 F\n0.462813 0.261803 0.810843 F\n0.962813 0.738197 0.689157 F\n0.537187 0.738197 0.189157 F\n0.037187 0.261803 0.310843 F\n0.001054 0.303435 0.849983 F\n0.501054 0.696565 0.650017 F\n0.998946 0.696565 0.150017 F\n0.498946 0.303435 0.349983 F\n0.249486 0.053704 0.001044 F\n0.749486 0.946296 0.498956 F\n0.750514 0.946296 0.998956 F\n0.250514 0.053704 0.501044 F\n0.324787 0.520613 0.865049 F\n0.824787 0.479387 0.634951 F\n0.675213 0.479387 0.134951 F\n0.175213 0.520613 0.365049 F\n0.574043 0.271577 0.013906 F\n0.074043 0.728423 0.486094 F\n0.425957 0.728423 0.986094 F\n0.925957 0.271577 0.513906 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"Ru",
"F"
],
"chemical_system": "Ag-F-Ru",
"density": 3.9198606901127424,
"density_atomic": 0.06213418702659005,
"volume": 579.3911809708552,
"volume_molar": 9.692153463636455,
"formula_full": "Ag4 Ru4 F28",
"formula_reduced": "AgRuF7",
"formula_anonymous": "ABC7",
"energy": -169.12150886,
"energy_per_atom": -4.697819690555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.18550886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0051608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.234000Z",
"spacegroup": 14
},
{
"id": "mp-1201221",
"created_at": "2022-09-04T14:43:11.120421Z",
"structure_string": "Ag4 Rh30 S30\n1.0\n10.165258 0.000000 0.000000\n0.000000 10.165258 0.000000\n0.000000 0.000000 10.165258\nAg Rh S\n4 30 30\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.138964 0.357895 0.642105 Rh\n0.357895 0.357895 0.861036 Rh\n0.357895 0.138964 0.642105 Rh\n0.138964 0.642105 0.357895 Rh\n0.357895 0.642105 0.138964 Rh\n0.357895 0.861036 0.357895 Rh\n0.861036 0.357895 0.357895 Rh\n0.642105 0.357895 0.138964 Rh\n0.642105 0.138964 0.357895 Rh\n0.861036 0.642105 0.642105 Rh\n0.642105 0.642105 0.861036 Rh\n0.642105 0.861036 0.642105 Rh\n0.861036 0.642105 0.357895 Rh\n0.642105 0.642105 0.138964 Rh\n0.642105 0.861036 0.357895 Rh\n0.861036 0.357895 0.642105 Rh\n0.642105 0.357895 0.861036 Rh\n0.642105 0.138964 0.642105 Rh\n0.138964 0.642105 0.642105 Rh\n0.357895 0.642105 0.861036 Rh\n0.357895 0.861036 0.642105 Rh\n0.138964 0.357895 0.357895 Rh\n0.357895 0.357895 0.138964 Rh\n0.357895 0.138964 0.357895 Rh\n0.207007 0.000000 0.000000 Rh\n0.000000 0.000000 0.792993 Rh\n0.000000 0.207007 0.000000 Rh\n0.000000 0.000000 0.207007 Rh\n0.000000 0.792993 0.000000 Rh\n0.792993 0.000000 0.000000 Rh\n0.500000 0.178038 0.821962 S\n0.178038 0.178038 0.500000 S\n0.178038 0.500000 0.821962 S\n0.500000 0.821962 0.178038 S\n0.178038 0.821962 0.500000 S\n0.178038 0.500000 0.178038 S\n0.500000 0.178038 0.178038 S\n0.821962 0.178038 0.500000 S\n0.821962 0.500000 0.178038 S\n0.500000 0.821962 0.821962 S\n0.821962 0.821962 0.500000 S\n0.821962 0.500000 0.821962 S\n0.000000 0.228882 0.771118 S\n0.228882 0.228882 0.000000 S\n0.228882 0.000000 0.771118 S\n0.000000 0.771118 0.228882 S\n0.228882 0.771118 0.000000 S\n0.228882 0.000000 0.228882 S\n0.000000 0.228882 0.228882 S\n0.771118 0.228882 0.000000 S\n0.771118 0.000000 0.228882 S\n0.000000 0.771118 0.771118 S\n0.771118 0.771118 0.000000 S\n0.771118 0.000000 0.771118 S\n0.250091 0.500000 0.500000 S\n0.500000 0.500000 0.749909 S\n0.500000 0.250091 0.500000 S\n0.500000 0.500000 0.250091 S\n0.500000 0.749909 0.500000 S\n0.749909 0.500000 0.500000 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"Rh",
"S"
],
"chemical_system": "Ag-Rh-S",
"density": 7.083189685641985,
"density_atomic": 0.06092909910644445,
"volume": 1050.4012194270363,
"volume_molar": 9.883849996664468,
"formula_full": "Ag4 Rh30 S30",
"formula_reduced": "Ag2(RhS)15",
"formula_anonymous": "A2B15C15",
"energy": -393.45067467,
"energy_per_atom": -6.14766679171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.36067467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0352023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.964000Z",
"spacegroup": 221
},
{
"id": "mp-776166",
"created_at": "2022-09-04T14:40:40.837899Z",
"structure_string": "Ag4 Pd4 O12\n1.0\n3.661857 -5.343272 0.000000\n3.661857 5.343272 0.000000\n0.000000 0.000000 6.838195\nAg Pd O\n4 4 12\ndirect\n0.992866 0.007134 0.250000 Ag\n0.380235 0.619765 0.750000 Ag\n0.619765 0.380235 0.250000 Ag\n0.007134 0.992866 0.750000 Ag\n0.500000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.477024 0.164974 0.750000 O\n0.164974 0.477024 0.250000 O\n0.252753 0.310197 0.250000 O\n0.310197 0.252753 0.750000 O\n0.161072 0.838928 0.498349 O\n0.838928 0.161072 0.998349 O\n0.838928 0.161072 0.501651 O\n0.161072 0.838928 0.001651 O\n0.747247 0.689803 0.750000 O\n0.689803 0.747247 0.250000 O\n0.522976 0.835026 0.250000 O\n0.835026 0.522976 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Pd",
"O"
],
"chemical_system": "Ag-O-Pd",
"density": 6.5103557570517445,
"density_atomic": 0.07473944280029543,
"volume": 267.596321977409,
"volume_molar": 8.057513589031192,
"formula_full": "Ag4 Pd4 O12",
"formula_reduced": "AgPdO3",
"formula_anonymous": "ABC3",
"energy": -94.95226408,
"energy_per_atom": -4.747613204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.02026408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.677000Z",
"spacegroup": 63
},
{
"id": "mp-28557",
"created_at": "2022-09-04T14:46:33.445457Z",
"structure_string": "Ag4 Pd2 Cl8\n1.0\n4.172269 -5.052904 0.000000\n4.172269 5.052904 0.000000\n0.000000 0.000000 8.247566\nAg Pd Cl\n4 2 8\ndirect\n0.028808 0.528808 0.750000 Ag\n0.471192 0.971192 0.250000 Ag\n0.528808 0.028808 0.750000 Ag\n0.971192 0.471192 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.192693 0.192693 0.794698 Cl\n0.307307 0.307307 0.294698 Cl\n0.692693 0.692693 0.705302 Cl\n0.807307 0.807307 0.205302 Cl\n0.730231 0.269769 0.500000 Cl\n0.769769 0.230231 0.000000 Cl\n0.230231 0.769769 0.000000 Cl\n0.269769 0.730231 0.500000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Pd",
"Cl"
],
"chemical_system": "Ag-Cl-Pd",
"density": 4.430965333109887,
"density_atomic": 0.04025862076710954,
"volume": 347.7516053266711,
"volume_molar": 14.958636548522708,
"formula_full": "Ag4 Pd2 Cl8",
"formula_reduced": "Ag2PdCl4",
"formula_anonymous": "AB2C4",
"energy": -47.77977127,
"energy_per_atom": -3.4128408049999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.86777127,
"band_gap": 0.9506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.364000Z",
"spacegroup": 64
},
{
"id": "mp-1229269",
"created_at": "2022-09-04T14:45:27.294371Z",
"structure_string": "Ag4 Pb8 Cl12 O4 F4\n1.0\n-5.057131 5.057131 7.207046\n5.057131 -5.057131 7.207046\n5.057131 5.057131 -7.207046\nAg Pb Cl O F\n4 8 12 4 4\ndirect\n0.251474 0.502241 0.250767 Ag\n0.251474 0.000707 0.749233 Ag\n0.750707 0.501474 0.249233 Ag\n0.252241 0.501474 0.750767 Ag\n0.538789 0.226575 0.687786 Pb\n0.538789 0.851002 0.312214 Pb\n0.913095 0.221090 0.692005 Pb\n0.529085 0.221090 0.307995 Pb\n0.971090 0.779085 0.807995 Pb\n0.971090 0.163095 0.192005 Pb\n0.601002 0.788789 0.812214 Pb\n0.976575 0.788789 0.187786 Pb\n0.932604 0.432604 0.500000 Cl\n0.319600 0.819600 0.500000 Cl\n0.325718 0.826994 0.903186 Cl\n0.923808 0.422532 0.096814 Cl\n0.325718 0.422532 0.498723 Cl\n0.923808 0.826994 0.501277 Cl\n0.569600 0.569600 0.000000 Cl\n0.182604 0.182604 0.000000 Cl\n0.172532 0.173808 0.596814 Cl\n0.576994 0.575718 0.403186 Cl\n0.172532 0.575718 0.998723 Cl\n0.576994 0.173808 0.001277 Cl\n0.693585 0.075664 0.382079 O\n0.693585 0.311506 0.617921 O\n0.061506 0.943585 0.117921 O\n0.825664 0.943585 0.882079 O\n0.399736 0.044434 0.355302 F\n0.689132 0.044434 0.644698 F\n0.794434 0.939132 0.144698 F\n0.794434 0.649736 0.855302 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ag",
"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Ag-Cl-F-O-Pb",
"density": 5.9786913892742195,
"density_atomic": 0.04340345339086126,
"volume": 737.2685235856763,
"volume_molar": 13.87479633421976,
"formula_full": "Ag4 Pb8 Cl12 O4 F4",
"formula_reduced": "AgPb2Cl3OF",
"formula_anonymous": "ABCD2E3",
"energy": -134.57090335,
"energy_per_atom": -4.2053407296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.60690335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0326205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.074000Z",
"spacegroup": 109
},
{
"id": "mp-20210",
"created_at": "2022-09-04T14:45:39.372128Z",
"structure_string": "Ag4 Pb2 O4\n1.0\n4.519256 4.421718 0.000000\n-4.519256 4.421718 0.000000\n0.000000 4.122786 4.658450\nAg Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.883951 0.116049 0.250000 Pb\n0.116049 0.883951 0.750000 Pb\n0.863764 0.750958 0.260851 O\n0.136236 0.249042 0.739149 O\n0.249042 0.136236 0.239149 O\n0.750958 0.863764 0.760851 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.115199770765546,
"density_atomic": 0.053711908126650325,
"volume": 186.178453694485,
"volume_molar": 11.211928546273306,
"formula_full": "Ag4 Pb2 O4",
"formula_reduced": "Ag2PbO2",
"formula_anonymous": "AB2C2",
"energy": -46.76204317,
"energy_per_atom": -4.676204317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.01404317,
"band_gap": 1.3818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.723000Z",
"spacegroup": 15
},
{
"id": "mp-1183028",
"created_at": "2022-09-04T14:39:05.744648Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.208915 0.000000 0.000000\n0.000000 10.365120 0.000000\n0.000000 4.088538 11.290604\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.797009 0.307509 0.207239 Ag\n0.702991 0.307509 0.707239 Ag\n0.202991 0.692491 0.792761 Ag\n0.297009 0.692491 0.292761 Ag\n0.091895 0.271623 0.053054 P\n0.408105 0.271623 0.553054 P\n0.908105 0.728377 0.946946 P\n0.591895 0.728377 0.446946 P\n0.018738 0.305780 0.792087 P\n0.481262 0.305780 0.292087 P\n0.981262 0.694220 0.207913 P\n0.518738 0.694220 0.707913 P\n0.271943 0.383237 0.128089 H\n0.228057 0.383237 0.628089 H\n0.728057 0.616763 0.871911 H\n0.771943 0.616763 0.371911 H\n0.109850 0.469387 0.094062 H\n0.390150 0.469387 0.594062 H\n0.890150 0.530613 0.905938 H\n0.609850 0.530613 0.405938 H\n0.019352 0.513885 0.649708 H\n0.480648 0.513885 0.149708 H\n0.980648 0.486115 0.350292 H\n0.519352 0.486115 0.850292 H\n0.733543 0.698184 0.609741 H\n0.766457 0.698184 0.109741 H\n0.266457 0.301816 0.390259 H\n0.233543 0.301816 0.890259 H\n0.022227 0.143834 0.704003 H\n0.477773 0.143834 0.204003 H\n0.977773 0.856166 0.295997 H\n0.522227 0.856166 0.795997 H\n0.066406 0.071680 0.850818 H\n0.433594 0.071680 0.350818 H\n0.933594 0.928320 0.149182 H\n0.566406 0.928320 0.649182 H\n0.174173 0.050306 0.081846 H\n0.325827 0.050306 0.581846 H\n0.825827 0.949694 0.918154 H\n0.674173 0.949694 0.418154 H\n0.213709 0.103987 0.201899 H\n0.286291 0.103987 0.701899 H\n0.786291 0.896013 0.798101 H\n0.713709 0.896013 0.298101 H\n0.811354 0.221324 0.979671 S\n0.688646 0.221324 0.479671 S\n0.188646 0.778676 0.020329 S\n0.311354 0.778676 0.520329 S\n0.914960 0.283388 0.061174 N\n0.585040 0.283388 0.561174 N\n0.085040 0.716612 0.938826 N\n0.414960 0.716612 0.438826 N\n0.851724 0.311830 0.843709 N\n0.648276 0.311830 0.343709 N\n0.148276 0.688170 0.156291 N\n0.351724 0.688170 0.656291 N\n0.125650 0.305984 0.908816 N\n0.374350 0.305984 0.408816 N\n0.874350 0.694016 0.091184 N\n0.625650 0.694016 0.591184 N\n0.158293 0.375649 0.114182 N\n0.341707 0.375649 0.614182 N\n0.841707 0.624351 0.885818 N\n0.658293 0.624351 0.385818 N\n0.052989 0.415124 0.668628 N\n0.447011 0.415124 0.168628 N\n0.947011 0.584876 0.331372 N\n0.552989 0.584876 0.831372 N\n0.066537 0.158035 0.776747 N\n0.433463 0.158035 0.276747 N\n0.933463 0.841965 0.223253 N\n0.566537 0.841965 0.723253 N\n0.174984 0.126685 0.118087 N\n0.325016 0.126685 0.618087 N\n0.825016 0.873315 0.881913 N\n0.674984 0.873315 0.381913 N\n0.848934 0.075867 0.005231 O\n0.651066 0.075867 0.505231 O\n0.151066 0.924133 0.994769 O\n0.348934 0.924133 0.494769 O\n0.662142 0.248091 0.002335 O\n0.837858 0.248091 0.502335 O\n0.337858 0.751909 0.997665 O\n0.162142 0.751909 0.497665 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.0954397903702793,
"density_atomic": 0.07794339378978432,
"volume": 1077.705189827255,
"volume_molar": 7.726300417764583,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -498.29355382,
"energy_per_atom": -5.932066116904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68955382,
"band_gap": 3.4266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.097000Z",
"spacegroup": 14
},
{
"id": "mp-696992",
"created_at": "2022-09-04T14:44:26.405069Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.103625 0.000000 0.000000\n0.000000 10.303097 0.000000\n0.000000 5.373228 10.696583\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.808287 0.313546 0.216333 Ag\n0.691713 0.313546 0.716333 Ag\n0.191713 0.686454 0.783667 Ag\n0.308287 0.686454 0.283667 Ag\n0.100748 0.271796 0.055172 P\n0.399252 0.271796 0.555172 P\n0.899252 0.728204 0.944828 P\n0.600748 0.728204 0.444828 P\n0.003550 0.322279 0.789089 P\n0.496450 0.322279 0.289089 P\n0.996450 0.677721 0.210911 P\n0.503550 0.677721 0.710911 P\n0.282744 0.391708 0.116016 H\n0.217256 0.391708 0.616016 H\n0.717256 0.608292 0.883984 H\n0.782744 0.608292 0.383984 H\n0.114758 0.472540 0.091409 H\n0.385242 0.472540 0.591409 H\n0.885242 0.527460 0.908591 H\n0.614758 0.527460 0.408591 H\n0.037019 0.546817 0.624783 H\n0.462981 0.546817 0.124783 H\n0.962981 0.453183 0.375217 H\n0.537019 0.453183 0.875217 H\n0.730722 0.687035 0.622063 H\n0.769278 0.687035 0.122063 H\n0.269278 0.312965 0.377937 H\n0.230722 0.312965 0.877937 H\n0.047023 0.173028 0.700596 H\n0.452977 0.173028 0.200596 H\n0.952977 0.826972 0.299404 H\n0.547023 0.826972 0.799404 H\n0.041892 0.072206 0.860886 H\n0.458108 0.072206 0.360886 H\n0.958108 0.927794 0.139114 H\n0.541892 0.927794 0.639114 H\n0.195106 0.048770 0.090863 H\n0.304894 0.048770 0.590863 H\n0.804894 0.951230 0.909137 H\n0.695106 0.951230 0.409137 H\n0.207299 0.076386 0.220506 H\n0.292701 0.076386 0.720506 H\n0.792701 0.923614 0.779494 H\n0.707299 0.923614 0.279494 H\n0.809497 0.221976 0.994607 S\n0.690503 0.221976 0.494607 S\n0.190503 0.778024 0.005393 S\n0.309497 0.778024 0.505393 S\n0.922806 0.271503 0.076147 N\n0.577194 0.271503 0.576147 N\n0.077194 0.728497 0.923853 N\n0.422806 0.728497 0.423853 N\n0.842046 0.334961 0.849784 N\n0.657954 0.334961 0.349784 N\n0.157954 0.665039 0.150216 N\n0.342046 0.665039 0.650216 N\n0.124069 0.315403 0.903891 N\n0.375931 0.315403 0.403891 N\n0.875931 0.684597 0.096109 N\n0.624069 0.684597 0.596109 N\n0.168283 0.378351 0.108389 N\n0.331717 0.378351 0.608389 N\n0.831717 0.621649 0.891611 N\n0.668283 0.621649 0.391611 N\n0.040922 0.437644 0.653904 N\n0.459078 0.437644 0.153904 N\n0.959078 0.562356 0.346096 N\n0.540922 0.562356 0.846096 N\n0.012284 0.165207 0.784258 N\n0.487716 0.165207 0.284258 N\n0.987716 0.834793 0.215742 N\n0.512284 0.834793 0.715742 N\n0.200815 0.123364 0.125354 N\n0.299185 0.123364 0.625354 N\n0.799185 0.876636 0.874646 N\n0.700815 0.876636 0.374646 N\n0.841597 0.070846 0.021032 O\n0.658403 0.070846 0.521032 O\n0.158403 0.929154 0.978968 O\n0.341597 0.929154 0.478968 O\n0.661316 0.245347 0.026046 O\n0.838684 0.245347 0.526046 O\n0.338684 0.754653 0.973954 O\n0.161316 0.754653 0.473954 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.250857219752022,
"density_atomic": 0.08372440546846233,
"volume": 1003.2916869340027,
"volume_molar": 7.1928140024457345,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -497.12550689,
"energy_per_atom": -5.9181607963095235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.52150689000007,
"band_gap": 3.1324,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.317000Z",
"spacegroup": 14
},
{
"id": "mp-8200",
"created_at": "2022-09-04T14:42:20.224662Z",
"structure_string": "Ag4 P8\n1.0\n5.118137 0.000000 0.000000\n0.000000 6.259186 0.000000\n0.000000 3.137847 7.244349\nAg P\n4 8\ndirect\n0.953158 0.144146 0.097965 Ag\n0.453158 0.855854 0.402035 Ag\n0.046842 0.855854 0.902035 Ag\n0.546842 0.144146 0.597965 Ag\n0.593568 0.410954 0.916002 P\n0.093568 0.589046 0.583998 P\n0.406432 0.589046 0.083998 P\n0.906432 0.410954 0.416002 P\n0.231861 0.276728 0.300423 P\n0.731861 0.723272 0.199577 P\n0.768139 0.723272 0.699577 P\n0.268139 0.276728 0.800423 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"P"
],
"chemical_system": "Ag-P",
"density": 4.8602416326105145,
"density_atomic": 0.051707330557871335,
"volume": 232.0754111753939,
"volume_molar": 11.64658994194249,
"formula_full": "Ag4 P8",
"formula_reduced": "AgP2",
"formula_anonymous": "AB2",
"energy": -54.71040247,
"energy_per_atom": -4.559200205833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.71040247,
"band_gap": 0.6586999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.978000Z",
"spacegroup": 14
},
{
"id": "mp-1190325",
"created_at": "2022-09-04T14:46:37.799965Z",
"structure_string": "Ag4 P4 Pd2 O14\n1.0\n2.905196 8.009935 0.000000\n-2.905196 8.009935 0.000000\n0.000000 3.777948 7.435290\nAg P Pd O\n4 4 2 14\ndirect\n0.624615 0.906497 0.793733 Ag\n0.093503 0.375385 0.706267 Ag\n0.375385 0.093503 0.206267 Ag\n0.906497 0.624615 0.293733 Ag\n0.241572 0.556715 0.842101 P\n0.443285 0.758428 0.657899 P\n0.758428 0.443285 0.157899 P\n0.556715 0.241572 0.342101 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.698812 0.658598 0.595281 O\n0.341402 0.301188 0.904719 O\n0.301188 0.341402 0.404719 O\n0.658598 0.698812 0.095281 O\n0.473814 0.526186 0.750000 O\n0.526186 0.473814 0.250000 O\n0.292153 0.919145 0.805001 O\n0.080855 0.707847 0.694999 O\n0.707847 0.080855 0.194999 O\n0.919145 0.292153 0.305001 O\n0.688968 0.103281 0.505022 O\n0.896719 0.311032 0.994978 O\n0.311032 0.896719 0.494978 O\n0.103281 0.688968 0.005022 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"P",
"Pd",
"O"
],
"chemical_system": "Ag-O-P-Pd",
"density": 4.761192507145591,
"density_atomic": 0.06935518022597412,
"volume": 346.0448076380572,
"volume_molar": 8.683043920264598,
"formula_full": "Ag4 P4 Pd2 O14",
"formula_reduced": "Ag2P2PdO7",
"formula_anonymous": "AB2C2D7",
"energy": -155.52326285,
"energy_per_atom": -6.480135952083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.90526285,
"band_gap": 1.1667999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.763000Z",
"spacegroup": 15
},
{
"id": "mp-667579",
"created_at": "2022-09-04T14:42:40.884752Z",
"structure_string": "Ag4 P4 Pb2 O14\n1.0\n5.506163 0.000000 0.000000\n-2.582745 6.619142 0.000000\n-0.593786 -3.673993 9.737080\nAg P Pb O\n4 4 2 14\ndirect\n0.469491 0.702316 0.193682 Ag\n0.935212 0.256846 0.973051 Ag\n0.064788 0.743154 0.026949 Ag\n0.530509 0.297684 0.806318 Ag\n0.327124 0.201492 0.163399 P\n0.672876 0.798508 0.836601 P\n0.091667 0.209066 0.638230 P\n0.908333 0.790934 0.361770 P\n0.225750 0.736246 0.630975 Pb\n0.774250 0.263754 0.369025 Pb\n0.053725 0.356304 0.727427 O\n0.736498 0.883755 0.955719 O\n0.685541 0.864520 0.340866 O\n0.365550 0.697350 0.851152 O\n0.946275 0.643696 0.272573 O\n0.812726 0.650237 0.806771 O\n0.187274 0.349763 0.193229 O\n0.798181 0.997795 0.697466 O\n0.201819 0.002205 0.302534 O\n0.123540 0.302531 0.489426 O\n0.876460 0.697469 0.510574 O\n0.314459 0.135480 0.659134 O\n0.634450 0.302650 0.148848 O\n0.263502 0.116245 0.044281 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"P",
"Pb",
"O"
],
"chemical_system": "Ag-O-P-Pb",
"density": 5.585813345077805,
"density_atomic": 0.0676288093876074,
"volume": 354.8783457423674,
"volume_molar": 8.904697294735346,
"formula_full": "Ag4 P4 Pb2 O14",
"formula_reduced": "Ag2P2PbO7",
"formula_anonymous": "AB2C2D7",
"energy": -114.59301669,
"energy_per_atom": -4.77470902875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.97501669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.878000Z",
"spacegroup": 2
},
{
"id": "mp-557644",
"created_at": "2022-09-04T14:42:27.817102Z",
"structure_string": "Ag4 P4 Pb2 O14\n1.0\n5.494864 -0.038649 -0.350436\n-2.680592 6.223329 -2.137335\n0.069407 -0.051425 10.423726\nAg P Pb O\n4 4 2 14\ndirect\n0.663173 0.895998 0.193682 Ag\n0.908263 0.229897 0.973051 Ag\n0.091737 0.770103 0.026949 Ag\n0.336827 0.104002 0.806318 Ag\n0.490523 0.364891 0.163399 P\n0.509477 0.635109 0.836601 P\n0.729897 0.847296 0.638230 P\n0.270103 0.152704 0.361770 P\n0.856725 0.367221 0.630975 Pb\n0.143275 0.632779 0.369025 Pb\n0.781151 0.083730 0.727427 O\n0.692217 0.839474 0.955719 O\n0.026407 0.205386 0.340866 O\n0.216702 0.548502 0.851152 O\n0.218849 0.916270 0.272573 O\n0.619496 0.457008 0.806771 O\n0.380504 0.542992 0.193229 O\n0.495648 0.695262 0.697466 O\n0.504352 0.304738 0.302534 O\n0.612966 0.791957 0.489426 O\n0.387034 0.208043 0.510574 O\n0.973593 0.794614 0.659134 O\n0.783298 0.451498 0.148848 O\n0.307783 0.160526 0.044281 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"P",
"Pb",
"O"
],
"chemical_system": "Ag-O-P-Pb",
"density": 5.585814611887931,
"density_atomic": 0.06762882472518765,
"volume": 354.8782652593022,
"volume_molar": 8.904695275233898,
"formula_full": "Ag4 P4 Pb2 O14",
"formula_reduced": "Ag2P2PbO7",
"formula_anonymous": "AB2C2D7",
"energy": -157.35911601,
"energy_per_atom": -6.556629833750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.74111601,
"band_gap": 2.3697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.254000Z",
"spacegroup": 2
}
]
}