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_reduced&page=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=12165",
"results": [
{
"id": "mp-7711",
"created_at": "2022-09-04T14:46:10.601503Z",
"structure_string": "Ag2 O1\n1.0\n1.607734 -2.784677 0.000000\n1.607734 2.784677 0.000000\n0.000000 0.000000 4.988547\nAg O\n2 1\ndirect\n0.333333 0.666667 0.287379 Ag\n0.666667 0.333333 0.712621 Ag\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 8.614878187275739,
"density_atomic": 0.0671627030764648,
"volume": 44.66764830153571,
"volume_molar": 8.966495516334101,
"formula_full": "Ag2 O1",
"formula_reduced": "Ag2O",
"formula_anonymous": "AB2",
"energy": -11.22209286,
"energy_per_atom": -3.74069762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.53509286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.945000Z",
"spacegroup": 164
},
{
"id": "mp-38238",
"created_at": "2022-09-04T14:45:15.619660Z",
"structure_string": "Ag6 O3\n1.0\n4.239124 0.000000 0.000000\n1.965633 4.785578 0.000000\n1.729597 1.032868 8.284056\nAg O\n6 3\ndirect\n0.629618 0.702443 0.128324 Ag\n0.254351 0.260998 0.274443 Ag\n0.132490 0.114650 0.646605 Ag\n0.743274 0.761875 0.777629 Ag\n0.888866 0.776735 0.432933 Ag\n0.436321 0.268624 0.907582 Ag\n0.176996 0.621167 0.104845 O\n0.939126 0.309041 0.855376 O\n0.329460 0.894969 0.444762 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 6.869259737164115,
"density_atomic": 0.05355363616907532,
"volume": 168.05581551149785,
"volume_molar": 11.245064183853684,
"formula_full": "Ag6 O3",
"formula_reduced": "Ag2O",
"formula_anonymous": "AB2",
"energy": -33.76401272,
"energy_per_atom": -3.7515569688888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.70301272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.278000Z",
"spacegroup": 1
},
{
"id": "mp-754338",
"created_at": "2022-09-04T14:47:25.516362Z",
"structure_string": "Ag8 O4\n1.0\n-3.215154 3.232741 5.018487\n3.215154 -3.232741 5.018487\n3.215154 3.232741 -5.018487\nAg O\n8 4\ndirect\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.250000 0.750000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.750000 0.250000 Ag\n0.500000 0.500000 0.500000 Ag\n0.166188 0.887892 0.278296 O\n0.609596 0.387892 0.221704 O\n0.390404 0.612108 0.778296 O\n0.833812 0.112108 0.721704 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 7.377287939272943,
"density_atomic": 0.05751428965145442,
"volume": 208.64380091837828,
"volume_molar": 10.470686148599095,
"formula_full": "Ag8 O4",
"formula_reduced": "Ag2O",
"formula_anonymous": "AB2",
"energy": -45.92968391,
"energy_per_atom": -3.827473659166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.18168391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.818000Z",
"spacegroup": 72
},
{
"id": "mp-353",
"created_at": "2022-09-04T14:45:20.824857Z",
"structure_string": "Ag4 O2\n1.0\n4.840837 0.000000 0.000000\n0.000000 4.840837 0.000000\n0.000000 0.000000 4.840837\nAg O\n4 2\ndirect\n0.250000 0.250000 0.750000 Ag\n0.750000 0.250000 0.250000 Ag\n0.250000 0.750000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 6.784390642779099,
"density_atomic": 0.052891985747254115,
"volume": 113.43873585444823,
"volume_molar": 11.385733915865767,
"formula_full": "Ag4 O2",
"formula_reduced": "Ag2O",
"formula_anonymous": "AB2",
"energy": -23.16147587,
"energy_per_atom": -3.8602459783333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.78747587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.294000Z",
"spacegroup": 224
},
{
"id": "mp-557303",
"created_at": "2022-09-04T14:43:52.783354Z",
"structure_string": "Ag8 N4 Cl4 O12\n1.0\n5.150508 0.000000 0.000000\n0.000000 6.663861 0.000000\n0.000000 0.000000 12.954917\nAg N Cl O\n8 4 4 12\ndirect\n0.250000 0.763328 0.532468 Ag\n0.750000 0.236672 0.467532 Ag\n0.250000 0.353734 0.248163 Ag\n0.750000 0.736672 0.032468 Ag\n0.750000 0.146266 0.748163 Ag\n0.250000 0.853734 0.251837 Ag\n0.250000 0.263328 0.967532 Ag\n0.750000 0.646266 0.751837 Ag\n0.750000 0.142235 0.147002 N\n0.250000 0.857765 0.852998 N\n0.750000 0.642235 0.352998 N\n0.250000 0.357765 0.647002 N\n0.750000 0.396481 0.908545 Cl\n0.750000 0.896481 0.591455 Cl\n0.250000 0.103519 0.408545 Cl\n0.250000 0.603519 0.091455 Cl\n0.750000 0.790912 0.292187 O\n0.463191 0.934043 0.883652 O\n0.036809 0.434043 0.616348 O\n0.250000 0.709088 0.792187 O\n0.536809 0.565957 0.383652 O\n0.963191 0.065957 0.116348 O\n0.036809 0.934043 0.883652 O\n0.250000 0.209088 0.707813 O\n0.536809 0.065957 0.116348 O\n0.463191 0.434043 0.616348 O\n0.750000 0.290912 0.207813 O\n0.963191 0.565957 0.383652 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-N-O",
"density": 4.678561123032568,
"density_atomic": 0.06297198752605564,
"volume": 444.642151217072,
"volume_molar": 9.563205794494333,
"formula_full": "Ag8 N4 Cl4 O12",
"formula_reduced": "Ag2NClO3",
"formula_anonymous": "ABC2D3",
"energy": -142.18002706,
"energy_per_atom": -5.077858109285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.48002706,
"band_gap": 1.7100000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.203000Z",
"spacegroup": 62
},
{
"id": "mp-1205258",
"created_at": "2022-09-04T14:47:02.908542Z",
"structure_string": "Ag8 Mo12 O48\n1.0\n7.754192 0.000000 0.000000\n0.000000 9.278232 0.000000\n0.000000 0.000000 13.872029\nAg Mo O\n8 12 48\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.946091 0.803270 Ag\n0.750000 0.553909 0.303270 Ag\n0.250000 0.053909 0.196730 Ag\n0.250000 0.446091 0.696730 Ag\n0.001606 0.620852 0.899479 Mo\n0.498394 0.879148 0.399479 Mo\n0.501606 0.379148 0.100521 Mo\n0.998394 0.120852 0.600521 Mo\n0.998394 0.379148 0.100521 Mo\n0.501606 0.120852 0.600521 Mo\n0.498394 0.620852 0.899479 Mo\n0.001606 0.879148 0.399479 Mo\n0.750000 0.333914 0.902986 Mo\n0.750000 0.166086 0.402986 Mo\n0.250000 0.666086 0.097014 Mo\n0.250000 0.833914 0.597014 Mo\n0.014777 0.609685 0.060018 O\n0.485223 0.890315 0.560018 O\n0.514777 0.390315 0.939982 O\n0.985223 0.109685 0.439982 O\n0.985223 0.390315 0.939982 O\n0.514777 0.109685 0.439982 O\n0.485223 0.609685 0.060018 O\n0.014777 0.890315 0.560018 O\n0.035827 0.572140 0.779425 O\n0.464173 0.927860 0.279425 O\n0.535827 0.427860 0.220575 O\n0.964173 0.072140 0.720575 O\n0.964173 0.427860 0.220575 O\n0.535827 0.072140 0.720575 O\n0.464173 0.572140 0.779425 O\n0.035827 0.927860 0.279425 O\n0.958901 0.810025 0.896937 O\n0.541099 0.689975 0.396937 O\n0.458901 0.189975 0.103063 O\n0.041099 0.310025 0.603063 O\n0.041099 0.189975 0.103063 O\n0.458901 0.310025 0.603063 O\n0.541099 0.810025 0.896937 O\n0.958901 0.689975 0.396937 O\n0.750000 0.575573 0.908965 O\n0.750000 0.924427 0.408965 O\n0.250000 0.424427 0.091035 O\n0.250000 0.075573 0.591035 O\n0.750000 0.344996 0.779339 O\n0.750000 0.155004 0.279339 O\n0.250000 0.655004 0.220661 O\n0.250000 0.844996 0.720661 O\n0.250000 0.626580 0.930705 O\n0.250000 0.873420 0.430705 O\n0.750000 0.373420 0.069295 O\n0.750000 0.126580 0.569295 O\n0.750000 0.143654 0.929428 O\n0.750000 0.356346 0.429428 O\n0.250000 0.856346 0.070572 O\n0.250000 0.643654 0.570572 O\n0.250000 0.211572 0.851945 O\n0.250000 0.288428 0.351945 O\n0.750000 0.788428 0.148055 O\n0.750000 0.711572 0.648055 O\n0.250000 0.098912 0.899839 O\n0.250000 0.401088 0.399839 O\n0.750000 0.901088 0.100161 O\n0.750000 0.598912 0.600161 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 4.629085242129484,
"density_atomic": 0.06813451151582008,
"volume": 998.0257946695804,
"volume_molar": 8.838605614133927,
"formula_full": "Ag8 Mo12 O48",
"formula_reduced": "Ag2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -466.41987472,
"energy_per_atom": -6.8591158047058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.26787472,
"band_gap": 0.9809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.380000Z",
"spacegroup": 62
},
{
"id": "mp-19318",
"created_at": "2022-09-04T14:45:23.150414Z",
"structure_string": "Ag4 Mo2 O8\n1.0\n0.000000 4.732562 4.732562\n4.732562 0.000000 4.732562\n4.732562 4.732562 0.000000\nAg Mo O\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.750000 0.750000 0.750000 Mo\n0.500000 0.500000 0.500000 Mo\n0.389626 0.389626 0.389626 O\n0.860374 0.418877 0.860374 O\n0.389626 0.831123 0.389626 O\n0.860374 0.860374 0.418877 O\n0.418877 0.860374 0.860374 O\n0.860374 0.860374 0.860374 O\n0.831123 0.389626 0.389626 O\n0.389626 0.389626 0.831123 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.885336508905655,
"density_atomic": 0.06604031000865504,
"volume": 211.9917365343258,
"volume_molar": 9.11888626690389,
"formula_full": "Ag4 Mo2 O8",
"formula_reduced": "Ag2MoO4",
"formula_anonymous": "AB2C4",
"energy": -90.16147663,
"energy_per_atom": -6.440105473571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.26147663,
"band_gap": 1.8731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.912000Z",
"spacegroup": 227
},
{
"id": "mp-1203404",
"created_at": "2022-09-04T14:41:32.206623Z",
"structure_string": "Ag4 Mo2 I8 O28\n1.0\n2.912753 6.392361 0.000000\n-2.912753 6.392361 0.000000\n0.000000 2.858717 17.529004\nAg Mo I O\n4 2 8 28\ndirect\n0.670797 0.681986 0.039874 Ag\n0.318014 0.329203 0.460126 Ag\n0.329203 0.318014 0.960126 Ag\n0.681986 0.670797 0.539874 Ag\n0.568718 0.431282 0.250000 Mo\n0.431282 0.568718 0.750000 Mo\n0.857135 0.061292 0.087768 I\n0.938708 0.142865 0.412232 I\n0.142865 0.938708 0.912232 I\n0.061292 0.857135 0.587768 I\n0.201633 0.222122 0.174277 I\n0.777878 0.798367 0.325723 I\n0.798367 0.777878 0.825723 I\n0.222122 0.201633 0.674277 I\n0.583051 0.094605 0.069802 O\n0.905395 0.416949 0.430198 O\n0.416949 0.905395 0.930198 O\n0.094605 0.583051 0.569802 O\n0.652923 0.376620 0.139205 O\n0.623380 0.347077 0.360795 O\n0.347077 0.623380 0.860795 O\n0.376620 0.652923 0.639205 O\n0.847406 0.249693 0.000364 O\n0.750307 0.152594 0.499636 O\n0.152594 0.750307 0.999636 O\n0.249693 0.847406 0.500364 O\n0.215115 0.033865 0.108333 O\n0.966135 0.784885 0.391667 O\n0.784885 0.966135 0.891667 O\n0.033865 0.215115 0.608333 O\n0.974049 0.250296 0.252265 O\n0.749704 0.025951 0.247735 O\n0.025951 0.749704 0.747735 O\n0.250296 0.974049 0.752265 O\n0.995369 0.532846 0.124599 O\n0.467154 0.004631 0.375401 O\n0.004631 0.467154 0.875401 O\n0.532846 0.995369 0.624599 O\n0.273733 0.507110 0.256909 O\n0.492890 0.726267 0.243091 O\n0.726267 0.492890 0.743091 O\n0.507110 0.273733 0.756909 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ag",
"Mo",
"I",
"O"
],
"chemical_system": "Ag-I-Mo-O",
"density": 5.30799170509228,
"density_atomic": 0.06434237732159462,
"volume": 652.7579761325347,
"volume_molar": 9.359524796387726,
"formula_full": "Ag4 Mo2 I8 O28",
"formula_reduced": "Ag2Mo(I2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -223.98593354,
"energy_per_atom": -5.332998417619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.34593354,
"band_gap": 1.9611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.018000Z",
"spacegroup": 15
},
{
"id": "mp-556429",
"created_at": "2022-09-04T14:43:14.314004Z",
"structure_string": "Ag8 Mo12 Se4 O48\n1.0\n11.267938 0.000000 0.000000\n0.000000 7.502153 0.000000\n0.000000 4.181759 12.680451\nAg Mo Se O\n8 12 4 48\ndirect\n0.071361 0.256266 0.180808 Ag\n0.928639 0.743734 0.819192 Ag\n0.601125 0.784576 0.810034 Ag\n0.398875 0.215424 0.189966 Ag\n0.428639 0.256266 0.680808 Ag\n0.101125 0.215424 0.689966 Ag\n0.898875 0.784576 0.310034 Ag\n0.571361 0.743734 0.319192 Ag\n0.752277 0.797497 0.057156 Mo\n0.917442 0.209159 0.941774 Mo\n0.582558 0.209159 0.441774 Mo\n0.247723 0.202503 0.942844 Mo\n0.917486 0.203668 0.430718 Mo\n0.082514 0.796332 0.569282 Mo\n0.417486 0.796332 0.069282 Mo\n0.747723 0.797497 0.557156 Mo\n0.417442 0.790841 0.558226 Mo\n0.252277 0.202503 0.442844 Mo\n0.582514 0.203668 0.930718 Mo\n0.082558 0.790841 0.058226 Mo\n0.807541 0.149340 0.692061 Se\n0.192459 0.850660 0.307939 Se\n0.692459 0.149340 0.192061 Se\n0.307541 0.850660 0.807939 Se\n0.415995 0.862683 0.185330 O\n0.417405 0.133568 0.966840 O\n0.404607 0.912940 0.700964 O\n0.748418 0.122979 0.463580 O\n0.082595 0.133568 0.466840 O\n0.269265 0.078809 0.808505 O\n0.917265 0.425304 0.843549 O\n0.914114 0.212178 0.592825 O\n0.745220 0.584142 0.654798 O\n0.414114 0.787822 0.907175 O\n0.585886 0.212178 0.092825 O\n0.230735 0.078809 0.308505 O\n0.417265 0.574696 0.656451 O\n0.735398 0.734513 0.440803 O\n0.730735 0.921191 0.191495 O\n0.426581 0.721058 0.445192 O\n0.082735 0.574696 0.156451 O\n0.751582 0.122979 0.963580 O\n0.904607 0.087060 0.799036 O\n0.084005 0.862683 0.685330 O\n0.235398 0.265487 0.059197 O\n0.264602 0.265487 0.559197 O\n0.917405 0.866432 0.533160 O\n0.582735 0.425304 0.343549 O\n0.915618 0.445732 0.380353 O\n0.764602 0.734513 0.940803 O\n0.254780 0.415858 0.345202 O\n0.248418 0.877021 0.036420 O\n0.419527 0.113704 0.445600 O\n0.245220 0.415858 0.845202 O\n0.415618 0.554268 0.119647 O\n0.251582 0.877021 0.536420 O\n0.084382 0.554268 0.619647 O\n0.085886 0.787822 0.407175 O\n0.073419 0.721058 0.945192 O\n0.595393 0.087060 0.299036 O\n0.919527 0.886296 0.054400 O\n0.754780 0.584142 0.154798 O\n0.926581 0.278942 0.054808 O\n0.584005 0.137317 0.814670 O\n0.080473 0.113704 0.945600 O\n0.582595 0.866432 0.033160 O\n0.095393 0.912940 0.200964 O\n0.584382 0.445732 0.880353 O\n0.580473 0.886296 0.554400 O\n0.915995 0.137317 0.314670 O\n0.573419 0.278942 0.554808 O\n0.769265 0.921191 0.691495 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ag",
"Mo",
"Se",
"O"
],
"chemical_system": "Ag-Mo-O-Se",
"density": 4.799219392858115,
"density_atomic": 0.06716877542245067,
"volume": 1071.926643699604,
"volume_molar": 8.96568490660192,
"formula_full": "Ag8 Mo12 Se4 O48",
"formula_reduced": "Ag2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -515.93653373,
"energy_per_atom": -7.165785190694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.53653373,
"band_gap": 1.5519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.819000Z",
"spacegroup": 14
},
{
"id": "mp-560276",
"created_at": "2022-09-04T14:43:54.396859Z",
"structure_string": "Ag8 Mo8 O28\n1.0\n13.398143 0.000000 0.000000\n0.000000 6.197475 0.000000\n0.000000 2.805873 7.581666\nAg Mo O\n8 8 28\ndirect\n0.227571 0.922226 0.527676 Ag\n0.095440 0.457063 0.407973 Ag\n0.772429 0.077774 0.472324 Ag\n0.272429 0.922226 0.027676 Ag\n0.904560 0.542937 0.592027 Ag\n0.404560 0.457063 0.907973 Ag\n0.595440 0.542937 0.092027 Ag\n0.727571 0.077774 0.972324 Ag\n0.995046 0.969614 0.802796 Mo\n0.504954 0.969614 0.302796 Mo\n0.121482 0.477879 0.898052 Mo\n0.495046 0.030386 0.697204 Mo\n0.878518 0.522121 0.101948 Mo\n0.378518 0.477879 0.398052 Mo\n0.004954 0.030386 0.197204 Mo\n0.621482 0.522121 0.601948 Mo\n0.139203 0.754206 0.930330 O\n0.428694 0.057864 0.112515 O\n0.123052 0.561612 0.663354 O\n0.042969 0.351758 0.154391 O\n0.071306 0.057864 0.612515 O\n0.735703 0.670351 0.534325 O\n0.956516 0.821309 0.081873 O\n0.120735 0.892893 0.274140 O\n0.264297 0.329649 0.465675 O\n0.543484 0.821309 0.581873 O\n0.376948 0.561612 0.163354 O\n0.379265 0.892893 0.774140 O\n0.620735 0.107107 0.225860 O\n0.860797 0.245794 0.069670 O\n0.235703 0.329649 0.965675 O\n0.456516 0.178691 0.418127 O\n0.876948 0.438388 0.336646 O\n0.928694 0.942136 0.387485 O\n0.571306 0.942136 0.887485 O\n0.360797 0.754206 0.430330 O\n0.623052 0.438388 0.836646 O\n0.542969 0.648242 0.345609 O\n0.639203 0.245794 0.569670 O\n0.043484 0.178691 0.918127 O\n0.764297 0.670351 0.034325 O\n0.457031 0.351758 0.654391 O\n0.957031 0.648242 0.845609 O\n0.879265 0.107107 0.725860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.482320077047615,
"density_atomic": 0.06989218791906845,
"volume": 629.5410304074288,
"volume_molar": 8.616328862065856,
"formula_full": "Ag8 Mo8 O28",
"formula_reduced": "Ag2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -314.33924928,
"energy_per_atom": -7.144073847272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.48724928,
"band_gap": 1.8834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.533000Z",
"spacegroup": 14
},
{
"id": "mp-27966",
"created_at": "2022-09-04T14:42:00.030577Z",
"structure_string": "Ag4 Mo4 O14\n1.0\n6.172877 0.000000 0.000000\n-0.417560 7.735798 0.000000\n-2.701465 -3.014924 6.621259\nAg Mo O\n4 4 14\ndirect\n0.241342 0.052731 0.743592 Ag\n0.758658 0.947269 0.256408 Ag\n0.763388 0.264636 0.759812 Ag\n0.236612 0.735364 0.240188 Ag\n0.228028 0.540990 0.722336 Mo\n0.771972 0.459010 0.277664 Mo\n0.667318 0.748896 0.678894 Mo\n0.332682 0.251104 0.321106 Mo\n0.254160 0.064866 0.384755 O\n0.745840 0.935134 0.615245 O\n0.081537 0.395658 0.380006 O\n0.918463 0.604342 0.619994 O\n0.645377 0.229162 0.349647 O\n0.354623 0.770838 0.650353 O\n0.503081 0.534120 0.341293 O\n0.496919 0.465880 0.658707 O\n0.349321 0.702961 0.979095 O\n0.650679 0.297039 0.020905 O\n0.814540 0.834329 0.940640 O\n0.185460 0.165671 0.059360 O\n0.124152 0.327929 0.734765 O\n0.875848 0.672071 0.265235 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.457894192077938,
"density_atomic": 0.06958079082470003,
"volume": 316.17921755770504,
"volume_molar": 8.65488978872347,
"formula_full": "Ag4 Mo4 O14",
"formula_reduced": "Ag2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -157.19015954000002,
"energy_per_atom": -7.145007251818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.76415954,
"band_gap": 1.5567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.500000Z",
"spacegroup": 2
},
{
"id": "mp-1079461",
"created_at": "2022-09-04T14:41:48.973313Z",
"structure_string": "Ag4 I2 O2 F2\n1.0\n7.909823 0.000000 0.000000\n0.000000 4.639017 0.000000\n0.000000 0.234757 6.156957\nAg I O F\n4 2 2 2\ndirect\n0.994111 0.014968 0.734305 Ag\n0.494111 0.985032 0.265695 Ag\n0.430946 0.025446 0.734565 Ag\n0.930946 0.974554 0.265435 Ag\n0.717351 0.312677 0.511136 I\n0.217351 0.687323 0.488864 I\n0.883909 0.740336 0.981461 O\n0.383909 0.259664 0.018539 O\n0.558823 0.706045 0.991852 F\n0.058823 0.293955 0.008148 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ag",
"I",
"O",
"F"
],
"chemical_system": "Ag-F-I-O",
"density": 5.551325674279469,
"density_atomic": 0.044263031038879665,
"volume": 225.92216947854794,
"volume_molar": 13.605351054043917,
"formula_full": "Ag4 I2 O2 F2",
"formula_reduced": "Ag2IOF",
"formula_anonymous": "ABCD2",
"energy": -31.00246596,
"energy_per_atom": -3.100246596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.94646596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7277206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.703000Z",
"spacegroup": 4
}
]
}