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=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=12139",
"results": [
{
"id": "mp-775767",
"created_at": "2022-09-04T14:42:24.912115Z",
"structure_string": "Ag4 As4 O12\n1.0\n5.415086 5.584718 0.000000\n-5.415086 5.584718 0.000000\n0.000000 1.105403 5.038162\nAg As O\n4 4 12\ndirect\n0.226339 0.773661 0.750000 Ag\n0.596159 0.403841 0.750000 Ag\n0.403841 0.596159 0.250000 Ag\n0.773661 0.226339 0.250000 Ag\n0.700686 0.878007 0.770579 As\n0.878007 0.700686 0.270579 As\n0.121993 0.299314 0.729421 As\n0.299314 0.121993 0.229421 As\n0.889124 0.804096 0.558574 O\n0.804096 0.889124 0.058574 O\n0.545618 0.724100 0.826899 O\n0.915218 0.348562 0.842436 O\n0.724100 0.545618 0.326899 O\n0.348562 0.915218 0.342436 O\n0.651438 0.084782 0.657564 O\n0.275900 0.454382 0.673101 O\n0.084782 0.651438 0.157564 O\n0.454382 0.275900 0.173101 O\n0.195904 0.110876 0.941426 O\n0.110876 0.195904 0.441426 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 5.030528133497361,
"density_atomic": 0.06563285033782157,
"volume": 304.7254522248717,
"volume_molar": 9.175497832264162,
"formula_full": "Ag4 As4 O12",
"formula_reduced": "AgAsO3",
"formula_anonymous": "ABC3",
"energy": -114.07664079,
"energy_per_atom": -5.7038320395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.83264079,
"band_gap": 0.5616999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.816000Z",
"spacegroup": 15
},
{
"id": "mp-1178563",
"created_at": "2022-09-04T14:43:22.286591Z",
"structure_string": "Ag2 As2 O6\n1.0\n5.945198 -2.502334 0.000000\n5.945198 2.502334 0.000000\n4.891965 0.000000 4.204252\nAg As O\n2 2 6\ndirect\n0.143864 0.143864 0.143864 Ag\n0.856136 0.856136 0.856136 Ag\n0.335653 0.335653 0.335653 As\n0.664347 0.664347 0.664347 As\n0.677815 0.057491 0.448941 O\n0.942509 0.551059 0.322185 O\n0.551059 0.322185 0.942509 O\n0.448941 0.677815 0.057491 O\n0.057491 0.448941 0.677815 O\n0.322185 0.942509 0.551059 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 6.12719894497049,
"density_atomic": 0.07994101626576607,
"volume": 125.09223008567629,
"volume_molar": 7.533230175582495,
"formula_full": "Ag2 As2 O6",
"formula_reduced": "AgAsO3",
"formula_anonymous": "ABC3",
"energy": -57.41099904000001,
"energy_per_atom": -5.741099904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.28899904,
"band_gap": 0.2921,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.851000Z",
"spacegroup": 148
},
{
"id": "mp-997022",
"created_at": "2022-09-04T14:48:01.411361Z",
"structure_string": "Ag2 As2 O4\n1.0\n2.298945 4.750881 0.000000\n-2.298945 4.750881 0.000000\n0.000000 2.503465 6.445973\nAg As O\n2 2 4\ndirect\n0.597550 0.635850 0.171800 Ag\n0.364150 0.402450 0.828200 Ag\n0.589710 0.741070 0.667770 As\n0.258930 0.410290 0.332230 As\n0.751180 0.796920 0.819750 O\n0.203080 0.248820 0.180250 O\n0.253860 0.171720 0.596940 O\n0.828280 0.746140 0.403060 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 5.066045767798683,
"density_atomic": 0.05681575413374641,
"volume": 140.80601625330362,
"volume_molar": 10.59942062165303,
"formula_full": "Ag2 As2 O4",
"formula_reduced": "AgAsO2",
"formula_anonymous": "ABC2",
"energy": -44.08131831,
"energy_per_atom": -5.51016478875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.33331831,
"band_gap": 2.3783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.626000Z",
"spacegroup": 5
},
{
"id": "mp-4807",
"created_at": "2022-09-04T14:39:09.580417Z",
"structure_string": "Ag4 As4 F28\n1.0\n7.220359 0.000000 0.000000\n0.000000 7.853447 0.000000\n0.000000 0.000000 10.012028\nAg As F\n4 4 28\ndirect\n0.250000 0.636127 0.742789 Ag\n0.750000 0.363873 0.257211 Ag\n0.250000 0.136127 0.757211 Ag\n0.750000 0.863873 0.242789 Ag\n0.250000 0.800326 0.059942 As\n0.750000 0.199674 0.940058 As\n0.250000 0.300326 0.440058 As\n0.750000 0.699674 0.559942 As\n0.924737 0.125649 0.829336 F\n0.424737 0.874351 0.170664 F\n0.575263 0.625649 0.670664 F\n0.075263 0.374351 0.329336 F\n0.075263 0.874351 0.170664 F\n0.575263 0.125649 0.829336 F\n0.424737 0.374351 0.329336 F\n0.924737 0.625649 0.670664 F\n0.750000 0.610974 0.193805 F\n0.250000 0.389026 0.806195 F\n0.750000 0.110974 0.306195 F\n0.250000 0.889026 0.693805 F\n0.750000 0.493577 0.482598 F\n0.250000 0.506423 0.517402 F\n0.750000 0.993577 0.017402 F\n0.250000 0.006423 0.982598 F\n0.750000 0.899220 0.634685 F\n0.250000 0.100780 0.365315 F\n0.750000 0.399220 0.865315 F\n0.250000 0.600780 0.134685 F\n0.922164 0.767169 0.441984 F\n0.422164 0.232831 0.558016 F\n0.577836 0.267169 0.058016 F\n0.077836 0.732831 0.941984 F\n0.077836 0.232831 0.558016 F\n0.577836 0.767169 0.441984 F\n0.422164 0.732831 0.941984 F\n0.922164 0.267169 0.058016 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F",
"density": 3.6944572915677063,
"density_atomic": 0.06341052320831816,
"volume": 567.7291114872481,
"volume_molar": 9.497068397016504,
"formula_full": "Ag4 As4 F28",
"formula_reduced": "AgAsF7",
"formula_anonymous": "ABC7",
"energy": -159.48183427,
"energy_per_atom": -4.430050951944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.54583427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.312000Z",
"spacegroup": 62
},
{
"id": "mp-37153",
"created_at": "2022-09-04T14:43:41.775341Z",
"structure_string": "Ag1 As1 F6\n1.0\n0.000000 4.226357 4.226357\n4.226357 0.000000 4.226357\n4.226357 4.226357 0.000000\nAg As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.789421 0.210579 0.210579 F\n0.789421 0.789421 0.210579 F\n0.210579 0.789421 0.210579 F\n0.789421 0.210579 0.789421 F\n0.210579 0.210579 0.789421 F\n0.210579 0.789421 0.789421 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F",
"density": 3.264040327164285,
"density_atomic": 0.052986038911295864,
"volume": 150.98316772447987,
"volume_molar": 11.365523605343833,
"formula_full": "Ag1 As1 F6",
"formula_reduced": "AgAsF6",
"formula_anonymous": "ABC6",
"energy": -36.6097107,
"energy_per_atom": -4.5762138375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.8377107,
"band_gap": 1.6806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.561000Z",
"spacegroup": 225
},
{
"id": "mp-554710",
"created_at": "2022-09-04T14:40:32.463942Z",
"structure_string": "Ag1 As1 C4 S8 N4 F6\n1.0\n8.723939 0.000000 0.000000\n0.000000 8.723939 0.000000\n0.000000 0.000000 6.665126\nAg As C S N F\n1 1 4 8 4 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 As\n0.899215 0.728677 0.664487 C\n0.100785 0.271323 0.664487 C\n0.728677 0.100785 0.335513 C\n0.271323 0.899215 0.335513 C\n0.362431 0.795432 0.510119 S\n0.968448 0.610209 0.268875 S\n0.204568 0.362431 0.489881 S\n0.637569 0.204568 0.510119 S\n0.389791 0.968448 0.731125 S\n0.795432 0.637569 0.489881 S\n0.031552 0.389791 0.268875 S\n0.610209 0.031552 0.731125 S\n0.964516 0.798014 0.788788 N\n0.035484 0.201986 0.788788 N\n0.201986 0.964516 0.211212 N\n0.798014 0.035484 0.211212 N\n0.500000 0.500000 0.732716 F\n0.500000 0.500000 0.267284 F\n0.322913 0.600632 0.000983 F\n0.600632 0.677087 0.999017 F\n0.677087 0.399368 0.000983 F\n0.399368 0.322913 0.999017 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ag",
"As",
"C",
"S",
"N",
"F"
],
"chemical_system": "Ag-As-C-F-N-S",
"density": 2.1519157007257377,
"density_atomic": 0.04731268961635163,
"volume": 507.2634888147516,
"volume_molar": 12.728383883546334,
"formula_full": "Ag1 As1 C4 S8 N4 F6",
"formula_reduced": "AgAsC4S8(N2F3)2",
"formula_anonymous": "ABC4D4E6F8",
"energy": -140.45977176,
"energy_per_atom": -5.85249049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.21977176,
"band_gap": 2.4217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.167000Z",
"spacegroup": 81
},
{
"id": "mp-985701",
"created_at": "2022-09-04T14:47:00.558782Z",
"structure_string": "Ag2 As6 H4 O18\n1.0\n7.337883 0.000000 0.000000\n-2.148878 7.499371 0.000000\n-2.293762 -3.674491 6.789065\nAg As H O\n2 6 4 18\ndirect\n0.296655 0.829124 0.041881 Ag\n0.703345 0.170876 0.958119 Ag\n0.371640 0.352336 0.165718 As\n0.184603 0.834030 0.456891 As\n0.156064 0.436655 0.476163 As\n0.843936 0.563345 0.523837 As\n0.815397 0.165970 0.543109 As\n0.628360 0.647664 0.834282 As\n0.868645 0.634990 0.077813 H\n0.636441 0.812398 0.390625 H\n0.363559 0.187602 0.609375 H\n0.131355 0.365010 0.922187 H\n0.281243 0.467907 0.032271 O\n0.398386 0.146363 0.039258 O\n0.093651 0.790698 0.222628 O\n0.190036 0.285723 0.260567 O\n0.913422 0.436653 0.319718 O\n0.607569 0.561903 0.354348 O\n0.610263 0.926685 0.377085 O\n0.004981 0.180217 0.448624 O\n0.681192 0.310729 0.494618 O\n0.318808 0.689271 0.505382 O\n0.995019 0.819783 0.551376 O\n0.389737 0.073315 0.622915 O\n0.392431 0.438097 0.645652 O\n0.086578 0.563347 0.680282 O\n0.809964 0.714277 0.739433 O\n0.906349 0.209302 0.777372 O\n0.601614 0.853637 0.960742 O\n0.718757 0.532093 0.967729 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ag",
"As",
"H",
"O"
],
"chemical_system": "Ag-As-H-O",
"density": 4.254863694990965,
"density_atomic": 0.08030002235078244,
"volume": 373.598899748098,
"volume_molar": 7.499550540213915,
"formula_full": "Ag2 As6 H4 O18",
"formula_reduced": "AgAs3H2O9",
"formula_anonymous": "AB2C3D9",
"energy": -178.84009112,
"energy_per_atom": -5.961336370666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.47409112,
"band_gap": 0.8362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.852000Z",
"spacegroup": 2
},
{
"id": "mp-1183178",
"created_at": "2022-09-04T14:44:26.567666Z",
"structure_string": "Ag2 As2\n1.0\n2.960789 0.000000 0.000000\n0.000000 4.991382 0.000000\n0.000000 0.000000 5.172699\nAg As\n2 2\ndirect\n0.000000 0.250000 0.164771 Ag\n0.000000 0.750000 0.835229 Ag\n0.500000 0.750000 0.334355 As\n0.500000 0.250000 0.665645 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"As"
],
"chemical_system": "Ag-As",
"density": 7.941189801728027,
"density_atomic": 0.0523256361179992,
"volume": 76.44436449811381,
"volume_molar": 11.508968082909703,
"formula_full": "Ag2 As2",
"formula_reduced": "AgAs",
"formula_anonymous": "AB",
"energy": -14.0875408,
"energy_per_atom": -3.5218852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.0875408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.308000Z",
"spacegroup": 51
},
{
"id": "mp-676260",
"created_at": "2022-09-04T14:42:01.222206Z",
"structure_string": "Ag9 Te4 Br3\n1.0\n-7.576059 0.000000 0.000000\n3.189236 6.889994 0.000000\n-0.000876 -0.095293 -8.372694\nAg Te Br\n9 4 3\ndirect\n0.857609 0.790296 0.086597 Ag\n0.017301 0.689537 0.558414 Ag\n0.397475 0.219008 0.774251 Ag\n0.028327 0.373246 0.352511 Ag\n0.646847 0.991154 0.334441 Ag\n0.632152 0.000486 0.685003 Ag\n0.308821 0.688039 0.842880 Ag\n0.996068 0.339616 0.709511 Ag\n0.180958 0.177713 0.069464 Ag\n0.987754 0.969271 0.784425 Te\n0.022982 0.998890 0.356494 Te\n0.656374 0.340960 0.516653 Te\n0.373771 0.646712 0.520232 Te\n0.510989 0.505419 0.016841 Br\n0.494960 0.001983 0.039723 Br\n0.995145 0.484036 0.043062 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.538585875270558,
"density_atomic": 0.036609396663897724,
"volume": 437.0462629278555,
"volume_molar": 16.44971321239697,
"formula_full": "Ag9 Te4 Br3",
"formula_reduced": "Ag9Te4Br3",
"formula_anonymous": "A3B4C9",
"energy": -48.21547821,
"energy_per_atom": -3.013467388125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.92547821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.288000Z",
"spacegroup": 1
},
{
"id": "mp-676430",
"created_at": "2022-09-04T14:42:54.907644Z",
"structure_string": "Ag9 S4 I4\n1.0\n2.147082 3.526400 0.000000\n-2.147082 3.526400 0.000000\n0.000000 0.528564 27.119940\nAg S I\n9 4 4\ndirect\n0.289339 0.289339 0.027307 Ag\n0.916643 0.916643 0.172467 Ag\n0.561767 0.561767 0.311020 Ag\n0.207942 0.207942 0.449216 Ag\n0.841443 0.841443 0.592863 Ag\n0.482846 0.482846 0.682056 Ag\n0.297366 0.297366 0.782756 Ag\n0.908313 0.908313 0.840032 Ag\n0.647175 0.647175 0.938214 Ag\n0.181628 0.181628 0.632524 S\n0.948997 0.948997 0.988057 S\n0.760746 0.760746 0.738498 S\n0.365016 0.365016 0.882103 S\n0.583282 0.583282 0.108719 I\n0.234416 0.234416 0.243666 I\n0.888426 0.888426 0.378667 I\n0.540904 0.540904 0.513084 I\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 6.496548997931401,
"density_atomic": 0.04139520116679134,
"volume": 410.6756223143563,
"volume_molar": 14.54792002516265,
"formula_full": "Ag9 S4 I4",
"formula_reduced": "Ag9(SI)4",
"formula_anonymous": "A4B4C9",
"energy": -51.74065043,
"energy_per_atom": -3.0435676723529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21265043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.370000Z",
"spacegroup": 8
},
{
"id": "mp-675327",
"created_at": "2022-09-04T14:45:21.791689Z",
"structure_string": "Ag18 Pb8 O24\n1.0\n10.441992 0.000000 0.000000\n0.000000 8.828375 0.000000\n0.000000 8.143246 8.823128\nAg Pb O\n18 8 24\ndirect\n0.747837 0.002591 0.622472 Ag\n0.000000 0.000000 0.500000 Ag\n0.743948 0.232163 0.259918 Ag\n0.252163 0.997409 0.377528 Ag\n0.999978 0.000088 0.248434 Ag\n0.499978 0.999912 0.251566 Ag\n0.256052 0.767837 0.740082 Ag\n0.752163 0.002591 0.122472 Ag\n0.250391 0.240445 0.005351 Ag\n0.500000 0.000000 0.000000 Ag\n0.247837 0.997409 0.877528 Ag\n0.756052 0.232163 0.759918 Ag\n0.750391 0.759555 0.494649 Ag\n0.000022 0.999912 0.751566 Ag\n0.500022 0.000088 0.748434 Ag\n0.243948 0.767837 0.240082 Ag\n0.249609 0.240445 0.505351 Ag\n0.749609 0.759555 0.994649 Ag\n0.083645 0.504818 0.124009 Pb\n0.916355 0.495182 0.875991 Pb\n0.580630 0.506474 0.869392 Pb\n0.416355 0.504818 0.624009 Pb\n0.080630 0.493526 0.630608 Pb\n0.919370 0.506474 0.369392 Pb\n0.583645 0.495182 0.375991 Pb\n0.419370 0.493526 0.130608 Pb\n0.250849 0.306574 0.283462 O\n0.560701 0.691329 0.935286 O\n0.937883 0.690719 0.933262 O\n0.062117 0.309281 0.066738 O\n0.439299 0.308671 0.064714 O\n0.747621 0.312402 0.029423 O\n0.749151 0.693426 0.716538 O\n0.063713 0.692120 0.686041 O\n0.435740 0.687201 0.688632 O\n0.563713 0.307880 0.813959 O\n0.935740 0.312799 0.811368 O\n0.249151 0.306574 0.783462 O\n0.247621 0.687598 0.470577 O\n0.562117 0.690719 0.433262 O\n0.939299 0.691329 0.435286 O\n0.060701 0.308671 0.564714 O\n0.437883 0.309281 0.566738 O\n0.752379 0.312402 0.529423 O\n0.750849 0.693426 0.216538 O\n0.064260 0.687201 0.188632 O\n0.436287 0.692120 0.186041 O\n0.564260 0.312799 0.311368 O\n0.936287 0.307880 0.313959 O\n0.252379 0.687598 0.970577 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.131973258365667,
"density_atomic": 0.061472842622832154,
"volume": 813.3672995533327,
"volume_molar": 9.79642473498251,
"formula_full": "Ag18 Pb8 O24",
"formula_reduced": "Ag9(PbO3)4",
"formula_anonymous": "A4B9C12",
"energy": -240.50641984,
"energy_per_atom": -4.8101283968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.01841984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.577000Z",
"spacegroup": 14
},
{
"id": "mp-1195618",
"created_at": "2022-09-04T14:39:22.330691Z",
"structure_string": "Ag18 P28 O56 F56\n1.0\n10.117940 0.000000 0.000000\n0.000000 10.460026 0.000000\n-6.541530 0.000000 23.888855\nAg P O F\n18 28 56 56\ndirect\n0.665968 0.544306 0.223647 Ag\n0.334032 0.044306 0.276353 Ag\n0.334032 0.455694 0.776353 Ag\n0.665968 0.955694 0.723647 Ag\n0.069685 0.679979 0.077388 Ag\n0.930315 0.179979 0.422612 Ag\n0.930315 0.320021 0.922612 Ag\n0.069685 0.820021 0.577388 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.328657 0.710266 0.216721 Ag\n0.671343 0.210266 0.283279 Ag\n0.671343 0.289734 0.783279 Ag\n0.328657 0.789734 0.716721 Ag\n0.737594 0.550643 0.086681 Ag\n0.262406 0.050643 0.413319 Ag\n0.262406 0.449357 0.913319 Ag\n0.737594 0.949357 0.586681 Ag\n0.379329 0.787766 0.366131 P\n0.620671 0.287766 0.133869 P\n0.620671 0.212234 0.633869 P\n0.379329 0.712234 0.866131 P\n0.772272 0.866623 0.051166 P\n0.227728 0.366623 0.448834 P\n0.227728 0.133377 0.948834 P\n0.772272 0.633377 0.551166 P\n0.227966 0.971936 0.127138 P\n0.772034 0.471936 0.372862 P\n0.772034 0.028064 0.872862 P\n0.227966 0.528064 0.627138 P\n0.633462 0.882292 0.245810 P\n0.366538 0.382292 0.254190 P\n0.366538 0.117708 0.754190 P\n0.633462 0.617708 0.745810 P\n0.413735 0.628659 0.081075 P\n0.586265 0.128659 0.418925 P\n0.586265 0.371341 0.918925 P\n0.413735 0.871341 0.581075 P\n0.010268 0.855868 0.435830 P\n0.989732 0.355868 0.064170 P\n0.989732 0.144132 0.564170 P\n0.010268 0.644132 0.935830 P\n0.002125 0.647407 0.219205 P\n0.997875 0.147407 0.280795 P\n0.997875 0.352593 0.780795 P\n0.002125 0.852593 0.719205 P\n0.334611 0.856182 0.411740 O\n0.665389 0.356182 0.088260 O\n0.665389 0.143818 0.588260 O\n0.334611 0.643818 0.911740 O\n0.322092 0.823858 0.305810 O\n0.677908 0.323858 0.194190 O\n0.677908 0.176142 0.694190 O\n0.322092 0.676142 0.805810 O\n0.192768 0.418041 0.499861 O\n0.807232 0.918041 0.000139 O\n0.807232 0.581959 0.500139 O\n0.192768 0.081959 0.999861 O\n0.827252 0.737132 0.073461 O\n0.172748 0.237132 0.426539 O\n0.172748 0.262868 0.926539 O\n0.827252 0.762868 0.573461 O\n0.095586 0.928866 0.086716 O\n0.904414 0.428866 0.413284 O\n0.904414 0.071134 0.913284 O\n0.095586 0.571134 0.586716 O\n0.260223 0.922267 0.185919 O\n0.739777 0.422267 0.314081 O\n0.739777 0.077733 0.814081 O\n0.260223 0.577733 0.685919 O\n0.569472 0.000689 0.262400 O\n0.430528 0.500689 0.237600 O\n0.430528 0.999311 0.737600 O\n0.569472 0.499311 0.762400 O\n0.549983 0.761991 0.228801 O\n0.450017 0.261991 0.271199 O\n0.450017 0.238009 0.771199 O\n0.549983 0.738009 0.728801 O\n0.561326 0.621498 0.115403 O\n0.438674 0.121498 0.384597 O\n0.438674 0.378502 0.884597 O\n0.561326 0.878502 0.615403 O\n0.307137 0.656980 0.111418 O\n0.692863 0.156980 0.388582 O\n0.692863 0.343020 0.888582 O\n0.307137 0.843020 0.611418 O\n0.086115 0.982488 0.443591 O\n0.913885 0.482488 0.056409 O\n0.913885 0.017512 0.556409 O\n0.086115 0.517512 0.943591 O\n0.038729 0.760035 0.482122 O\n0.961271 0.260035 0.017878 O\n0.961271 0.239965 0.517878 O\n0.038729 0.739965 0.982122 O\n0.132300 0.083926 0.306644 O\n0.867700 0.583926 0.193356 O\n0.867700 0.916074 0.693356 O\n0.132300 0.416074 0.806644 O\n0.114597 0.635408 0.189502 O\n0.885403 0.135408 0.310498 O\n0.885403 0.364592 0.810498 O\n0.114597 0.864592 0.689502 O\n0.358220 0.641646 0.373936 F\n0.641780 0.141646 0.126064 F\n0.641780 0.358354 0.626064 F\n0.358220 0.858354 0.873936 F\n0.540212 0.790643 0.380003 F\n0.459788 0.290643 0.119997 F\n0.459788 0.209357 0.619997 F\n0.540212 0.709357 0.880003 F\n0.386702 0.132843 0.961200 F\n0.613298 0.632843 0.538800 F\n0.613298 0.867157 0.038800 F\n0.386702 0.367157 0.461200 F\n0.811731 0.965182 0.099864 F\n0.188269 0.465182 0.400136 F\n0.188269 0.034818 0.900136 F\n0.811731 0.534818 0.599864 F\n0.234394 0.378902 0.629295 F\n0.765606 0.878902 0.870705 F\n0.765606 0.621098 0.370705 F\n0.234394 0.121098 0.129295 F\n0.350035 0.944332 0.101061 F\n0.649965 0.444332 0.398939 F\n0.649965 0.055668 0.898939 F\n0.350035 0.555668 0.601061 F\n0.703966 0.917118 0.198637 F\n0.296034 0.417118 0.301363 F\n0.296034 0.082882 0.801363 F\n0.703966 0.582882 0.698637 F\n0.236786 0.342336 0.207117 F\n0.763214 0.842336 0.292883 F\n0.763214 0.657664 0.792883 F\n0.236786 0.157664 0.707117 F\n0.377722 0.502336 0.046003 F\n0.622278 0.002336 0.453997 F\n0.622278 0.497664 0.953997 F\n0.377722 0.997664 0.546003 F\n0.400155 0.724283 0.031676 F\n0.599845 0.224283 0.468324 F\n0.599845 0.275717 0.968324 F\n0.400155 0.775717 0.531676 F\n0.146056 0.392159 0.081668 F\n0.853944 0.892159 0.418332 F\n0.853944 0.607841 0.918332 F\n0.146056 0.107841 0.581668 F\n0.022492 0.790238 0.380570 F\n0.977508 0.290238 0.119430 F\n0.977508 0.209762 0.619430 F\n0.022492 0.709762 0.880570 F\n0.979832 0.792693 0.229389 F\n0.020168 0.292693 0.270611 F\n0.020168 0.207307 0.770611 F\n0.979832 0.707307 0.729389 F\n0.057357 0.602606 0.281443 F\n0.942643 0.102606 0.218557 F\n0.942643 0.397394 0.718557 F\n0.057357 0.897394 0.781443 F\n",
"nsites": 158,
"nelements": 4,
"elements": [
"Ag",
"P",
"O",
"F"
],
"chemical_system": "Ag-F-O-P",
"density": 3.132097467309695,
"density_atomic": 0.0624937936182459,
"volume": 2528.2510606600426,
"volume_molar": 9.63638212905954,
"formula_full": "Ag18 P28 O56 F56",
"formula_reduced": "Ag9P14(OF)28",
"formula_anonymous": "A9B14C28D28",
"energy": -961.56731407,
"energy_per_atom": -6.085869076392405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -897.22331407,
"band_gap": 0.0264999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2953233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.102000Z",
"spacegroup": 14
}
]
}