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=chemical_system&page=93",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=91",
"results": [
{
"id": "mp-1347716",
"created_at": "2022-09-04T14:39:48.632118Z",
"structure_string": "Ca4 Ag8 O16\n1.0\n3.326091 0.000000 0.000000\n0.000000 9.615121 0.000000\n0.000000 0.000000 11.267075\nCa Ag O\n4 8 16\ndirect\n0.250000 0.241390 0.342286 Ca\n0.750000 0.758610 0.657714 Ca\n0.250000 0.741390 0.157714 Ca\n0.750000 0.258610 0.842286 Ca\n0.750000 0.416701 0.106212 Ag\n0.250000 0.083299 0.606212 Ag\n0.750000 0.916701 0.393788 Ag\n0.250000 0.583299 0.893788 Ag\n0.250000 0.562469 0.388288 Ag\n0.750000 0.437531 0.611712 Ag\n0.250000 0.062469 0.111712 Ag\n0.750000 0.937531 0.888288 Ag\n0.750000 0.894093 0.069768 O\n0.250000 0.105907 0.930232 O\n0.750000 0.394093 0.430232 O\n0.250000 0.605907 0.569768 O\n0.750000 0.020520 0.721917 O\n0.250000 0.979480 0.278083 O\n0.750000 0.520520 0.778083 O\n0.250000 0.479480 0.221917 O\n0.750000 0.616694 0.034140 O\n0.250000 0.383306 0.965860 O\n0.750000 0.116694 0.465860 O\n0.250000 0.883306 0.534140 O\n0.250000 0.781323 0.819659 O\n0.750000 0.218677 0.180341 O\n0.750000 0.718677 0.319659 O\n0.250000 0.281323 0.680341 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.895271052583366,
"density_atomic": 0.07770661037264213,
"volume": 360.3297051013546,
"volume_molar": 7.749843586177311,
"formula_full": "Ca4 Ag8 O16",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -142.37670516999998,
"energy_per_atom": -5.084882327499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.38470517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.955000Z",
"spacegroup": 62
},
{
"id": "mp-1361265",
"created_at": "2022-09-04T14:44:22.842874Z",
"structure_string": "Ca6 Ag12 O24\n1.0\n3.288461 5.716199 0.000000\n-3.288461 5.716199 0.000000\n0.000000 0.137163 16.230415\nCa Ag O\n6 12 24\ndirect\n0.847802 0.847802 0.959954 Ca\n0.166301 0.166301 0.668425 Ca\n0.335361 0.335361 0.833985 Ca\n0.833970 0.833970 0.332094 Ca\n0.000358 0.000358 0.499962 Ca\n0.663623 0.663623 0.165619 Ca\n0.831715 0.337787 0.833738 Ag\n0.506022 0.506022 0.620115 Ag\n0.499761 0.499761 0.999513 Ag\n0.337787 0.831715 0.833738 Ag\n0.500015 0.999945 0.500185 Ag\n0.172519 0.172519 0.292665 Ag\n0.999945 0.500015 0.500185 Ag\n0.166184 0.663885 0.166487 Ag\n0.829553 0.829553 0.706766 Ag\n0.663885 0.166184 0.166487 Ag\n0.493024 0.493024 0.379466 Ag\n0.164872 0.164872 0.043099 Ag\n0.661797 0.220810 0.915382 O\n0.513807 0.513807 0.760170 O\n0.220810 0.661797 0.915382 O\n0.655607 0.655607 0.911658 O\n0.339788 0.867063 0.574304 O\n0.003089 0.003089 0.764178 O\n0.180388 0.180388 0.427893 O\n0.474512 0.990467 0.761960 O\n0.867063 0.339788 0.574304 O\n0.150974 0.150974 0.903983 O\n0.323461 0.323461 0.571776 O\n0.990467 0.474512 0.761960 O\n0.007309 0.526550 0.238953 O\n0.676515 0.676515 0.428498 O\n0.133754 0.659871 0.426143 O\n0.526550 0.007309 0.238953 O\n0.845739 0.845739 0.099704 O\n0.820380 0.820380 0.572292 O\n0.998318 0.998318 0.240703 O\n0.659871 0.133754 0.426143 O\n0.343142 0.343142 0.083384 O\n0.782450 0.331215 0.081680 O\n0.483023 0.483023 0.236376 O\n0.331215 0.782450 0.081680 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.221982928158207,
"density_atomic": 0.06883188052789543,
"volume": 610.182370115236,
"volume_molar": 8.74905743358183,
"formula_full": "Ca6 Ag12 O24",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -211.4511758,
"energy_per_atom": -5.034551804761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.9631758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.386000Z",
"spacegroup": 8
},
{
"id": "mp-1047036",
"created_at": "2022-09-04T14:46:22.278068Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n-3.027804 3.027804 5.102654\n3.027804 -3.027804 5.102654\n3.027804 3.027804 -5.102654\nCa Ag O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.375000 0.125000 0.750000 Ag\n0.375000 0.625000 0.250000 Ag\n0.875000 0.625000 0.250000 Ag\n0.375000 0.625000 0.750000 Ag\n0.046789 0.995127 0.643956 O\n0.597167 0.953211 0.948338 O\n0.004873 0.648829 0.051662 O\n0.398829 0.847167 0.143956 O\n0.745127 0.601171 0.448338 O\n0.152833 0.296789 0.551662 O\n0.351171 0.402833 0.356044 O\n0.703211 0.254873 0.856044 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.676259210425923,
"density_atomic": 0.07481977654706844,
"volume": 187.11630328370103,
"volume_molar": 8.048862263323556,
"formula_full": "Ca2 Ag4 O8",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -73.77523056999999,
"energy_per_atom": -5.269659326428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.27923057,
"band_gap": 0.9283,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.394000Z",
"spacegroup": 88
},
{
"id": "mp-997005",
"created_at": "2022-09-04T14:39:46.067623Z",
"structure_string": "Ca2 Ag2 O4\n1.0\n3.398801 -4.822494 0.000000\n3.398801 4.822494 0.000000\n0.000000 0.000000 3.347019\nCa Ag O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.777190 0.222810 0.500000 O\n0.708819 0.708819 0.000000 O\n0.291181 0.291181 0.000000 O\n0.222810 0.777190 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.446697677411164,
"density_atomic": 0.07291290139069238,
"volume": 109.71995144087397,
"volume_molar": 8.259362396966347,
"formula_full": "Ca2 Ag2 O4",
"formula_reduced": "CaAgO2",
"formula_anonymous": "ABC2",
"energy": -44.61271975,
"energy_per_atom": -5.57658996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.86471975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.056000Z",
"spacegroup": 65
},
{
"id": "mp-1044913",
"created_at": "2022-09-04T14:43:59.840984Z",
"structure_string": "Ca6 Ag12 O24\n1.0\n3.319027 -5.748723 0.000000\n3.319027 5.748723 0.000000\n0.000000 0.000000 16.215926\nCa Ag O\n6 12 24\ndirect\n0.666667 0.333333 0.942015 Ca\n0.333333 0.666667 0.614333 Ca\n0.000000 0.000000 0.667014 Ca\n0.000000 0.000000 0.270963 Ca\n0.333333 0.666667 0.002795 Ca\n0.333333 0.666667 0.385468 Ca\n0.167315 0.334631 0.833972 Ag\n0.665369 0.832685 0.833972 Ag\n0.835549 0.671097 0.500105 Ag\n0.167315 0.832685 0.833972 Ag\n0.328903 0.164451 0.500105 Ag\n0.666667 0.333333 0.334756 Ag\n0.666667 0.333333 0.715895 Ag\n0.500296 0.000591 0.166005 Ag\n0.835549 0.164451 0.500105 Ag\n0.999409 0.499704 0.166005 Ag\n0.500296 0.499704 0.166005 Ag\n0.000000 0.000000 0.046325 Ag\n0.478903 0.957806 0.901825 O\n0.333333 0.666667 0.750924 O\n0.042194 0.521097 0.901825 O\n0.478903 0.521097 0.901825 O\n0.148150 0.296300 0.566482 O\n0.851233 0.148767 0.769854 O\n0.000000 0.000000 0.410957 O\n0.297534 0.148767 0.769854 O\n0.000000 0.000000 0.916329 O\n0.703700 0.851850 0.566482 O\n0.148150 0.851850 0.566482 O\n0.851233 0.702466 0.769854 O\n0.808014 0.616028 0.235497 O\n0.522806 0.477194 0.433349 O\n0.954388 0.477194 0.433349 O\n0.666667 0.333333 0.082119 O\n0.666667 0.333333 0.585120 O\n0.383972 0.191986 0.235497 O\n0.808014 0.191986 0.235497 O\n0.522806 0.045612 0.433349 O\n0.180965 0.819035 0.102001 O\n0.638070 0.819035 0.102001 O\n0.333333 0.666667 0.247097 O\n0.180965 0.361930 0.102001 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O",
"density": 5.1492168943602685,
"density_atomic": 0.06787273856711637,
"volume": 618.8051474962668,
"volume_molar": 8.872694526750193,
"formula_full": "Ca6 Ag12 O24",
"formula_reduced": "Ca(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -211.68009884,
"energy_per_atom": -5.040002353333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.19209884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7027706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.360000Z",
"spacegroup": 156
},
{
"id": "mp-1041246",
"created_at": "2022-09-04T14:47:26.445715Z",
"structure_string": "Ca2 Ag6 P6 O26\n1.0\n6.632686 0.000000 0.000000\n0.000000 7.547954 0.000000\n0.000000 1.730254 10.666228\nCa Ag P O\n2 6 6 26\ndirect\n0.750000 0.335263 0.189846 Ca\n0.250000 0.664737 0.810154 Ca\n0.250000 0.716431 0.248155 Ag\n0.750000 0.283569 0.751845 Ag\n0.250000 0.258139 0.417588 Ag\n0.500000 0.000000 0.000000 Ag\n0.750000 0.741861 0.582412 Ag\n0.000000 0.000000 0.000000 Ag\n0.250000 0.761976 0.508317 P\n0.750000 0.238024 0.491683 P\n0.250000 0.223577 0.731505 P\n0.750000 0.776423 0.268495 P\n0.750000 0.682618 0.897203 P\n0.250000 0.317382 0.102797 P\n0.750000 0.605039 0.770857 O\n0.572291 0.254902 0.395701 O\n0.250000 0.149934 0.604910 O\n0.555122 0.801077 0.888276 O\n0.750000 0.402261 0.565127 O\n0.750000 0.147455 0.932034 O\n0.250000 0.597739 0.434873 O\n0.055122 0.198923 0.111724 O\n0.250000 0.924835 0.404080 O\n0.750000 0.075165 0.595920 O\n0.070563 0.348730 0.751410 O\n0.250000 0.852545 0.067966 O\n0.570563 0.651270 0.248590 O\n0.750000 0.533160 0.006818 O\n0.750000 0.850066 0.395090 O\n0.444878 0.198923 0.111724 O\n0.927709 0.254902 0.395701 O\n0.427709 0.745098 0.604299 O\n0.429437 0.348730 0.751410 O\n0.250000 0.394961 0.229143 O\n0.750000 0.953393 0.176122 O\n0.250000 0.046607 0.823878 O\n0.929437 0.651270 0.248590 O\n0.944878 0.801077 0.888276 O\n0.072291 0.745098 0.604299 O\n0.250000 0.466840 0.993182 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P",
"density": 4.133398971298066,
"density_atomic": 0.07490838708008359,
"volume": 533.9855997331316,
"volume_molar": 8.039341113514844,
"formula_full": "Ca2 Ag6 P6 O26",
"formula_reduced": "CaAg3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -259.22374295000003,
"energy_per_atom": -6.480593573750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.36174295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1355708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.950000Z",
"spacegroup": 11
},
{
"id": "mp-1202534",
"created_at": "2022-09-04T14:44:25.538054Z",
"structure_string": "Ca20 Ag2 P14 O56\n1.0\n12.921443 -5.273476 0.000000\n12.921443 5.273476 0.000000\n10.769241 0.000000 8.876749\nCa Ag P O\n20 2 14 56\ndirect\n0.001474 0.001474 0.001474 Ca\n0.501474 0.501474 0.501474 Ca\n0.939288 0.928321 0.344649 Ca\n0.928321 0.344649 0.939288 Ca\n0.344649 0.939288 0.928321 Ca\n0.428321 0.439288 0.844649 Ca\n0.439288 0.844649 0.428321 Ca\n0.844649 0.428321 0.439288 Ca\n0.151581 0.591277 0.568565 Ca\n0.591277 0.568565 0.151581 Ca\n0.568565 0.151581 0.591277 Ca\n0.091277 0.651581 0.068565 Ca\n0.651581 0.068565 0.091277 Ca\n0.068565 0.091277 0.651581 Ca\n0.942672 0.533261 0.554784 Ca\n0.533261 0.554784 0.942672 Ca\n0.554784 0.942672 0.533261 Ca\n0.033261 0.442672 0.054784 Ca\n0.442672 0.054784 0.033261 Ca\n0.054784 0.033261 0.442672 Ca\n0.322265 0.322265 0.322265 Ag\n0.822265 0.822265 0.822265 Ag\n0.735221 0.735221 0.735221 P\n0.235221 0.235221 0.235221 P\n0.314398 0.818904 0.278099 P\n0.818904 0.278099 0.314398 P\n0.278099 0.314398 0.818904 P\n0.318904 0.814398 0.778099 P\n0.814398 0.778099 0.318904 P\n0.778099 0.318904 0.814398 P\n0.233694 0.678729 0.195684 P\n0.678729 0.195684 0.233694 P\n0.195684 0.233694 0.678729 P\n0.178729 0.733694 0.695684 P\n0.733694 0.695684 0.178729 P\n0.695684 0.178729 0.733694 P\n0.693768 0.693768 0.693768 O\n0.193768 0.193768 0.193768 O\n0.892200 0.741175 0.611300 O\n0.741175 0.611300 0.892200 O\n0.611300 0.892200 0.741175 O\n0.241175 0.392200 0.111300 O\n0.392200 0.111300 0.241175 O\n0.111300 0.241175 0.392200 O\n0.373266 0.643630 0.362548 O\n0.643630 0.362548 0.373266 O\n0.362548 0.373266 0.643630 O\n0.143630 0.873266 0.862548 O\n0.873266 0.862548 0.143630 O\n0.862548 0.143630 0.873266 O\n0.409174 0.859395 0.106173 O\n0.859395 0.106173 0.409174 O\n0.106173 0.409174 0.859395 O\n0.359395 0.909174 0.606173 O\n0.909174 0.606173 0.359395 O\n0.606173 0.359395 0.909174 O\n0.337504 0.880095 0.316296 O\n0.880095 0.316296 0.337504 O\n0.316296 0.337504 0.880095 O\n0.380095 0.837504 0.816296 O\n0.837504 0.816296 0.380095 O\n0.816296 0.380095 0.837504 O\n0.143564 0.887312 0.330243 O\n0.887312 0.330243 0.143564 O\n0.330243 0.143564 0.887312 O\n0.387312 0.643564 0.830243 O\n0.643564 0.830243 0.387312 O\n0.830243 0.387312 0.643564 O\n0.397812 0.661347 0.109791 O\n0.661347 0.109791 0.397812 O\n0.109791 0.397812 0.661347 O\n0.161347 0.897812 0.609791 O\n0.897812 0.609791 0.161347 O\n0.609791 0.161347 0.897812 O\n0.139551 0.853673 0.130310 O\n0.853673 0.130310 0.139551 O\n0.130310 0.139551 0.853673 O\n0.353673 0.639551 0.630310 O\n0.639551 0.630310 0.353673 O\n0.630310 0.353673 0.639551 O\n0.160563 0.621817 0.368216 O\n0.621817 0.368216 0.160563 O\n0.368216 0.160563 0.621817 O\n0.121817 0.660563 0.868216 O\n0.660563 0.868216 0.121817 O\n0.868216 0.121817 0.660563 O\n0.240154 0.594412 0.154842 O\n0.594412 0.154842 0.240154 O\n0.154842 0.240154 0.594412 O\n0.094412 0.740154 0.654842 O\n0.740154 0.654842 0.094412 O\n0.654842 0.094412 0.740154 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P",
"density": 3.221446463145088,
"density_atomic": 0.07604941923166494,
"volume": 1209.7396788757285,
"volume_molar": 7.9187202490726465,
"formula_full": "Ca20 Ag2 P14 O56",
"formula_reduced": "Ca10Ag(PO4)7",
"formula_anonymous": "AB7C10D28",
"energy": -694.95542725,
"energy_per_atom": -7.553863339673913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.48342725,
"band_gap": 3.7416,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.695000Z",
"spacegroup": 161
},
{
"id": "mp-1233488",
"created_at": "2022-09-04T14:42:56.584517Z",
"structure_string": "Ca1 Ag4 P4 O12\n1.0\n13.999937 0.004933 -0.704401\n-0.005648 4.290245 -0.112325\n-1.226396 -0.142737 5.697287\nCa Ag P O\n1 4 4 12\ndirect\n0.165102 0.886244 0.696846 Ca\n0.964871 0.293258 0.599294 Ag\n0.473711 0.695435 0.755328 Ag\n0.611315 0.475779 0.293864 Ag\n0.966416 0.777385 0.320187 Ag\n0.228046 0.317400 0.242164 P\n0.358678 0.834616 0.151781 P\n0.650104 0.154593 0.845496 P\n0.783924 0.637751 0.775814 P\n0.150286 0.143521 0.053600 O\n0.209039 0.436692 0.474055 O\n0.263912 0.592176 0.102597 O\n0.325880 0.103796 0.320557 O\n0.346946 0.946570 0.902812 O\n0.451153 0.698046 0.293393 O\n0.564897 0.291024 0.661899 O\n0.625644 0.020485 0.058891 O\n0.695279 0.891715 0.700564 O\n0.737996 0.408428 0.939645 O\n0.784999 0.467746 0.545128 O\n0.875134 0.788451 0.932752 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P",
"density": 3.8655087410163675,
"density_atomic": 0.06208120392695872,
"volume": 338.2666358195538,
"volume_molar": 9.70042521579529,
"formula_full": "Ca1 Ag4 P4 O12",
"formula_reduced": "CaAg4(PO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -136.74361775,
"energy_per_atom": -6.511600845238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49961775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.879000Z",
"spacegroup": 1
},
{
"id": "mp-1044462",
"created_at": "2022-09-04T14:47:35.792125Z",
"structure_string": "Ca2 Pr2 Ag4 O12\n1.0\n5.641491 0.000000 0.000000\n0.000000 5.935420 0.000000\n0.000000 0.000000 7.995019\nCa Pr Ag O\n2 2 4 12\ndirect\n0.479421 0.184159 0.000000 Ca\n0.979421 0.815841 0.500000 Ca\n0.021720 0.685378 0.000000 Pr\n0.521720 0.314622 0.500000 Pr\n0.000862 0.247213 0.750933 Ag\n0.000862 0.247213 0.249067 Ag\n0.500862 0.752787 0.250933 Ag\n0.500862 0.752787 0.749067 Ag\n0.112575 0.202683 0.500000 O\n0.201700 0.952508 0.808942 O\n0.201700 0.952508 0.191058 O\n0.298198 0.452430 0.190608 O\n0.298198 0.452430 0.809392 O\n0.382602 0.704924 0.500000 O\n0.612575 0.797317 0.000000 O\n0.701700 0.047492 0.691058 O\n0.701700 0.047492 0.308942 O\n0.798198 0.547570 0.690608 O\n0.798198 0.547570 0.309392 O\n0.882602 0.295076 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-O-Pr",
"density": 6.1124182315456554,
"density_atomic": 0.07470766111372308,
"volume": 267.7101612049556,
"volume_molar": 8.06094136829267,
"formula_full": "Ca2 Pr2 Ag4 O12",
"formula_reduced": "CaPr(AgO3)2",
"formula_anonymous": "ABC2D6",
"energy": -120.03471266,
"energy_per_atom": -6.001735633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.79071266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0722925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.754000Z",
"spacegroup": 31
},
{
"id": "mp-1043747",
"created_at": "2022-09-04T14:43:49.564633Z",
"structure_string": "Ca2 Ti2 Ag2 P6 O24\n1.0\n8.900185 -0.117345 -0.081834\n4.600353 7.619961 -0.081834\n4.600353 2.556542 7.178761\nCa Ti Ag P O\n2 2 2 6 24\ndirect\n0.995086 0.995086 0.995086 Ca\n0.495086 0.495086 0.495086 Ca\n0.147724 0.147724 0.147724 Ti\n0.647724 0.647724 0.647724 Ti\n0.349409 0.349409 0.349409 Ag\n0.849409 0.849409 0.849409 Ag\n0.040843 0.450545 0.758245 P\n0.450545 0.758245 0.040843 P\n0.758245 0.040843 0.450545 P\n0.258245 0.950545 0.540843 P\n0.540843 0.258245 0.950545 P\n0.950545 0.540843 0.258245 P\n0.102584 0.534127 0.296723 O\n0.296723 0.102584 0.534127 O\n0.047123 0.268292 0.928849 O\n0.534127 0.296723 0.102584 O\n0.034127 0.602584 0.796723 O\n0.226093 0.424612 0.597368 O\n0.268292 0.928849 0.047123 O\n0.424612 0.597368 0.226093 O\n0.209490 0.003117 0.369767 O\n0.597368 0.226093 0.424612 O\n0.097368 0.924612 0.726093 O\n0.369767 0.209490 0.003117 O\n0.602584 0.796723 0.034127 O\n0.928849 0.047123 0.268292 O\n0.428849 0.768292 0.547123 O\n0.796723 0.034127 0.602584 O\n0.547123 0.428849 0.768292 O\n0.726093 0.097368 0.924612 O\n0.768292 0.547123 0.428849 O\n0.003117 0.369767 0.209490 O\n0.503117 0.709490 0.869767 O\n0.924612 0.726093 0.097368 O\n0.709490 0.869767 0.503117 O\n0.869767 0.503117 0.709490 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P-Ti",
"density": 3.228289331715965,
"density_atomic": 0.07279425157775009,
"volume": 494.5445446547262,
"volume_molar": 8.272824611113519,
"formula_full": "Ca2 Ti2 Ag2 P6 O24",
"formula_reduced": "CaTiAg(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -271.04091696,
"energy_per_atom": -7.52891436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.55291696,
"band_gap": 0.2798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.794000Z",
"spacegroup": 161
},
{
"id": "mp-1233547",
"created_at": "2022-09-04T14:44:58.070669Z",
"structure_string": "Ca1 Ag4 Ru4 O12\n1.0\n-5.305294 5.305294 0.000000\n5.299965 -0.005329 5.301121\n5.294636 5.294636 0.000000\nCa Ag Ru O\n1 4 4 12\ndirect\n0.373411 0.746823 0.376589 Ca\n0.577378 0.553485 0.973257 Ag\n0.974806 0.949612 0.972872 Ag\n0.976107 0.553485 0.973257 Ag\n0.974806 0.949612 0.577516 Ag\n0.511876 0.023751 0.964724 Ru\n0.511876 0.023751 0.511525 Ru\n0.512494 0.474898 0.512551 Ru\n0.962404 0.474898 0.512551 Ru\n0.814417 0.249514 0.434579 O\n0.586112 0.172224 0.163888 O\n0.586821 0.748864 0.163258 O\n0.814417 0.249514 0.815907 O\n0.815242 0.630484 0.434758 O\n0.435097 0.249514 0.434579 O\n0.586821 0.748864 0.587878 O\n0.162042 0.748864 0.163258 O\n0.161626 0.323251 0.588374 O\n0.435097 0.249514 0.815907 O\n0.435477 0.870955 0.814523 O\n0.162042 0.748864 0.587878 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"Ru",
"O"
],
"chemical_system": "Ag-Ca-O-Ru",
"density": 5.953952085902098,
"density_atomic": 0.07051410819088172,
"volume": 297.8127432761823,
"volume_molar": 8.540334572051968,
"formula_full": "Ca1 Ag4 Ru4 O12",
"formula_reduced": "CaAg4(RuO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -130.35671273,
"energy_per_atom": -6.20746251095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.11271273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.504000Z",
"spacegroup": 216
},
{
"id": "mp-1233474",
"created_at": "2022-09-04T14:39:48.466534Z",
"structure_string": "Ca1 Ag4 Ru4 O12\n1.0\n-5.166446 5.260466 0.063042\n5.103404 0.000000 5.103404\n5.166446 5.260466 -0.063042\nCa Ag Ru O\n1 4 4 12\ndirect\n0.224220 0.250000 0.224220 Ca\n0.702960 0.572041 0.058878 Ag\n0.972994 0.054248 0.972994 Ag\n0.972994 0.445752 0.972994 Ag\n0.058878 0.927959 0.702960 Ag\n0.471277 0.995210 0.980856 Ru\n0.493670 0.991793 0.493670 Ru\n0.493670 0.508207 0.493670 Ru\n0.980856 0.504790 0.471277 Ru\n0.807885 0.251444 0.407278 O\n0.540791 0.146631 0.163419 O\n0.540791 0.730741 0.163419 O\n0.793418 0.250000 0.793418 O\n0.807885 0.649164 0.407278 O\n0.429174 0.250000 0.429174 O\n0.533222 0.750000 0.533222 O\n0.163550 0.750000 0.163550 O\n0.163419 0.353369 0.540791 O\n0.407278 0.248556 0.807885 O\n0.407278 0.850836 0.807885 O\n0.163419 0.769259 0.540791 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"Ru",
"O"
],
"chemical_system": "Ag-Ca-O-Ru",
"density": 6.315027968967214,
"density_atomic": 0.0747904180294944,
"volume": 280.7846319526978,
"volume_molar": 8.05202179459019,
"formula_full": "Ca1 Ag4 Ru4 O12",
"formula_reduced": "CaAg4(RuO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -133.14324118000002,
"energy_per_atom": -6.340154341904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.89924118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0962719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.642000Z",
"spacegroup": 44
}
]
}