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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=48",
"results": [
{
"id": "mp-28812",
"created_at": "2022-09-04T14:43:39.404636Z",
"structure_string": "Ag20 Bi4 O16\n1.0\n9.014001 0.000000 0.000000\n0.000000 6.039216 0.000000\n0.000000 5.793580 12.746371\nAg Bi O\n20 4 16\ndirect\n0.729598 0.877874 0.875139 Ag\n0.770402 0.877874 0.375139 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.138643 0.617275 0.352786 Ag\n0.638643 0.382725 0.147214 Ag\n0.861357 0.382725 0.647214 Ag\n0.361357 0.617275 0.852786 Ag\n0.992342 0.714544 0.753928 Ag\n0.492342 0.285456 0.746072 Ag\n0.007658 0.285456 0.246072 Ag\n0.507658 0.714544 0.253928 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.268011 0.614865 0.125708 Ag\n0.768011 0.385135 0.374292 Ag\n0.731989 0.385135 0.874292 Ag\n0.231989 0.614865 0.625708 Ag\n0.270402 0.122126 0.124861 Ag\n0.229598 0.122126 0.624861 Ag\n0.379285 0.094523 0.377718 Bi\n0.879285 0.905477 0.122282 Bi\n0.620715 0.905477 0.622282 Bi\n0.120715 0.094523 0.877718 Bi\n0.362326 0.030994 0.871613 O\n0.862326 0.969006 0.628387 O\n0.637674 0.969006 0.128387 O\n0.137674 0.030994 0.371613 O\n0.904925 0.697451 0.304920 O\n0.404925 0.302549 0.195080 O\n0.135726 0.930904 0.060191 O\n0.635726 0.069096 0.439809 O\n0.864274 0.069096 0.939809 O\n0.364274 0.930904 0.560191 O\n0.135167 0.456824 0.879187 O\n0.635167 0.543176 0.620813 O\n0.864833 0.543176 0.120813 O\n0.364833 0.456824 0.379187 O\n0.095075 0.302549 0.695080 O\n0.595075 0.697451 0.804920 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 7.775905612703431,
"density_atomic": 0.05764680889201991,
"volume": 693.8805593719036,
"volume_molar": 10.44661599791285,
"formula_full": "Ag20 Bi4 O16",
"formula_reduced": "Ag5BiO4",
"formula_anonymous": "AB4C5",
"energy": -177.92784528,
"energy_per_atom": -4.4481961320000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.93584528,
"band_gap": 1.459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.848000Z",
"spacegroup": 14
},
{
"id": "mp-1229225",
"created_at": "2022-09-04T14:47:39.407383Z",
"structure_string": "Ag10 B2 S8\n1.0\n0.000000 5.795921 5.795921\n5.795921 0.000000 5.795921\n5.795921 5.795921 0.000000\nAg B S\n10 2 8\ndirect\n0.221330 0.221330 0.778670 Ag\n0.778670 0.778670 0.221330 Ag\n0.221330 0.778670 0.221330 Ag\n0.778670 0.221330 0.778670 Ag\n0.778670 0.221330 0.221330 Ag\n0.221330 0.778670 0.778670 Ag\n0.508442 0.163853 0.163853 Ag\n0.163853 0.508442 0.163853 Ag\n0.163853 0.163853 0.508442 Ag\n0.163853 0.163853 0.163853 Ag\n0.750000 0.750000 0.750000 B\n0.500000 0.500000 0.500000 B\n0.452617 0.849128 0.849128 S\n0.849128 0.452617 0.849128 S\n0.849128 0.849128 0.452617 S\n0.849128 0.849128 0.849128 S\n0.796796 0.401068 0.401068 S\n0.401068 0.796796 0.401068 S\n0.401068 0.401068 0.796796 S\n0.401068 0.401068 0.401068 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"B",
"S"
],
"chemical_system": "Ag-B-S",
"density": 5.78595760142882,
"density_atomic": 0.051360900336724025,
"volume": 389.401273515052,
"volume_molar": 11.725146406154517,
"formula_full": "Ag10 B2 S8",
"formula_reduced": "Ag5BS4",
"formula_anonymous": "AB4C5",
"energy": -76.98914872,
"energy_per_atom": -3.8494574360000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.96514872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8500819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.556000Z",
"spacegroup": 216
},
{
"id": "mp-29536",
"created_at": "2022-09-04T14:41:57.307215Z",
"structure_string": "Ag20 C4 F16\n1.0\n7.540229 0.000000 0.000000\n0.000000 7.540229 0.000000\n0.000000 0.000000 10.633300\nAg C F\n20 4 16\ndirect\n0.769478 0.102074 0.878041 Ag\n0.102074 0.230522 0.121959 Ag\n0.897926 0.769478 0.121959 Ag\n0.230522 0.897926 0.878041 Ag\n0.406265 0.264055 0.876181 Ag\n0.264055 0.593735 0.123819 Ag\n0.735945 0.406265 0.123819 Ag\n0.593735 0.735945 0.876181 Ag\n0.622292 0.297957 0.652169 Ag\n0.297957 0.377708 0.347831 Ag\n0.702043 0.622292 0.347831 Ag\n0.377708 0.702043 0.652169 Ag\n0.201936 0.108566 0.655602 Ag\n0.108566 0.798064 0.344398 Ag\n0.891434 0.201936 0.344398 Ag\n0.798064 0.891434 0.655602 Ag\n0.000000 0.500000 0.502991 Ag\n0.500000 0.000000 0.497009 Ag\n0.000000 0.500000 0.798040 Ag\n0.500000 0.000000 0.201960 Ag\n0.578446 0.038310 0.734755 C\n0.038310 0.421554 0.265245 C\n0.961690 0.578446 0.265245 C\n0.421554 0.961690 0.734755 C\n0.776066 0.942733 0.396071 F\n0.574021 0.293890 0.397812 F\n0.425979 0.706110 0.397812 F\n0.293890 0.425979 0.602188 F\n0.942733 0.223934 0.603929 F\n0.706110 0.574021 0.602188 F\n0.223934 0.057267 0.396071 F\n0.057267 0.776066 0.603929 F\n0.288896 0.555137 0.898107 F\n0.555137 0.711104 0.101893 F\n0.444863 0.288896 0.101893 F\n0.711104 0.444863 0.898107 F\n0.062200 0.210175 0.904877 F\n0.210175 0.937800 0.095123 F\n0.789825 0.062200 0.095123 F\n0.937800 0.789825 0.904877 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"C",
"F"
],
"chemical_system": "Ag-C-F",
"density": 6.89252909177272,
"density_atomic": 0.06616416756528362,
"volume": 604.5568390251768,
"volume_molar": 9.10181595507569,
"formula_full": "Ag20 C4 F16",
"formula_reduced": "Ag5CF4",
"formula_anonymous": "AB4C5",
"energy": -157.87079611,
"energy_per_atom": -3.94676990275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.47879611,
"band_gap": 1.9268,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.406000Z",
"spacegroup": 81
},
{
"id": "mp-5563",
"created_at": "2022-09-04T14:46:17.021182Z",
"structure_string": "Ag20 Ge4 O16\n1.0\n10.071943 0.000000 0.000000\n0.000000 6.546209 0.000000\n0.000000 6.376377 9.280591\nAg Ge O\n20 4 16\ndirect\n0.415493 0.075820 0.090150 Ag\n0.915493 0.924180 0.409850 Ag\n0.584507 0.924180 0.909850 Ag\n0.084507 0.075820 0.590150 Ag\n0.354718 0.603270 0.121368 Ag\n0.854718 0.396730 0.378632 Ag\n0.645282 0.396730 0.878632 Ag\n0.145282 0.603270 0.621368 Ag\n0.407633 0.322730 0.698900 Ag\n0.907633 0.677270 0.801100 Ag\n0.592367 0.677270 0.301100 Ag\n0.092367 0.322730 0.198900 Ag\n0.377325 0.801562 0.424316 Ag\n0.877325 0.198438 0.075684 Ag\n0.622675 0.198438 0.575684 Ag\n0.122675 0.801562 0.924316 Ag\n0.375172 0.347300 0.442804 Ag\n0.875172 0.652700 0.057196 Ag\n0.624828 0.652700 0.557196 Ag\n0.124828 0.347300 0.942804 Ag\n0.386457 0.750938 0.759421 Ge\n0.886457 0.249062 0.740579 Ge\n0.613543 0.249062 0.240579 Ge\n0.113543 0.750938 0.259421 Ge\n0.439010 0.222222 0.277742 O\n0.939010 0.777778 0.222258 O\n0.560990 0.777778 0.722258 O\n0.060990 0.222222 0.777742 O\n0.290143 0.919646 0.596693 O\n0.790143 0.080354 0.903307 O\n0.709857 0.080354 0.403307 O\n0.209857 0.919646 0.096693 O\n0.343165 0.430758 0.856939 O\n0.139716 0.881614 0.361509 O\n0.843165 0.569242 0.643061 O\n0.156835 0.430758 0.356939 O\n0.360284 0.881614 0.861509 O\n0.860284 0.118386 0.638491 O\n0.639716 0.118386 0.138491 O\n0.656835 0.569242 0.143061 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"O"
],
"chemical_system": "Ag-Ge-O",
"density": 7.337756172876424,
"density_atomic": 0.06537041342860779,
"volume": 611.8976139516805,
"volume_molar": 9.2123339048129,
"formula_full": "Ag20 Ge4 O16",
"formula_reduced": "Ag5GeO4",
"formula_anonymous": "AB4C5",
"energy": -187.13640289,
"energy_per_atom": -4.67841007225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.14440289,
"band_gap": 0.5958000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.125000Z",
"spacegroup": 14
},
{
"id": "mp-568540",
"created_at": "2022-09-04T14:41:11.939855Z",
"structure_string": "Ag5 Hg4 P8 Cl5\n1.0\n5.575547 7.324769 0.000000\n-5.575547 7.324769 0.000000\n0.000000 1.494064 6.183029\nAg Hg P Cl\n5 4 8 5\ndirect\n0.146523 0.853477 0.000000 Ag\n0.795504 0.795504 0.945339 Ag\n0.204496 0.204496 0.054661 Ag\n0.853477 0.146523 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.482136 0.825084 0.467024 Hg\n0.517864 0.174916 0.532976 Hg\n0.825084 0.482136 0.467024 Hg\n0.174916 0.517864 0.532976 Hg\n0.098485 0.796155 0.400314 P\n0.203845 0.901515 0.599686 P\n0.858241 0.858241 0.554255 P\n0.796155 0.098485 0.400314 P\n0.759636 0.759636 0.341161 P\n0.141759 0.141759 0.445745 P\n0.901515 0.203845 0.599686 P\n0.240364 0.240364 0.658839 P\n0.196430 0.526292 0.023037 Cl\n0.803570 0.473708 0.976963 Cl\n0.473708 0.803570 0.976963 Cl\n0.526292 0.196430 0.023037 Cl\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"Cl"
],
"chemical_system": "Ag-Cl-Hg-P",
"density": 5.809155511485511,
"density_atomic": 0.043562218357143995,
"volume": 505.02478591961113,
"volume_molar": 13.824228854985293,
"formula_full": "Ag5 Hg4 P8 Cl5",
"formula_reduced": "Ag5Hg4P8Cl5",
"formula_anonymous": "A4B5C5D8",
"energy": -76.58371803,
"energy_per_atom": -3.4810780922727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.51371803,
"band_gap": 0.9788,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.474000Z",
"spacegroup": 12
},
{
"id": "mp-1194068",
"created_at": "2022-09-04T14:41:05.548430Z",
"structure_string": "Ag10 Hg2 Sb2 O12\n1.0\n3.021538 -5.233457 0.000000\n3.021538 5.233457 0.000000\n0.000000 0.000000 12.557375\nAg Hg Sb O\n10 2 2 12\ndirect\n0.000000 0.000000 0.878320 Ag\n0.000000 0.000000 0.378320 Ag\n0.000000 0.000000 0.121680 Ag\n0.000000 0.000000 0.621680 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.666667 0.333333 0.750000 Hg\n0.333333 0.666667 0.250000 Hg\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.604883 0.651210 0.842138 O\n0.046327 0.395117 0.842138 O\n0.348790 0.953673 0.842138 O\n0.953673 0.348790 0.342138 O\n0.395117 0.046327 0.342138 O\n0.651210 0.604883 0.342138 O\n0.395117 0.348790 0.157862 O\n0.953673 0.604883 0.157862 O\n0.651210 0.046327 0.157862 O\n0.046327 0.651210 0.657862 O\n0.604883 0.953673 0.657862 O\n0.348790 0.395117 0.657862 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"Sb",
"O"
],
"chemical_system": "Ag-Hg-O-Sb",
"density": 8.008612610108194,
"density_atomic": 0.06546780314867283,
"volume": 397.14178190699033,
"volume_molar": 9.198629662773527,
"formula_full": "Ag10 Hg2 Sb2 O12",
"formula_reduced": "Ag5HgSbO6",
"formula_anonymous": "ABC5D6",
"energy": -117.71288719999998,
"energy_per_atom": -4.527418738461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.4688872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.376000Z",
"spacegroup": 163
},
{
"id": "mp-554648",
"created_at": "2022-09-04T14:47:24.993368Z",
"structure_string": "Ag10 I2 O12\n1.0\n11.081489 -3.009899 0.000000\n11.081489 3.009899 0.000000\n10.263955 0.000000 5.148797\nAg I O\n10 2 12\ndirect\n0.250000 0.545265 0.954735 Ag\n0.545265 0.954735 0.250000 Ag\n0.954735 0.250000 0.545265 Ag\n0.149892 0.149892 0.149892 Ag\n0.649892 0.649892 0.649892 Ag\n0.750000 0.454735 0.045265 Ag\n0.350108 0.350108 0.350108 Ag\n0.454735 0.045265 0.750000 Ag\n0.850108 0.850108 0.850108 Ag\n0.045265 0.750000 0.454735 Ag\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.016435 0.679945 0.202582 O\n0.983565 0.320055 0.797418 O\n0.297418 0.820055 0.483565 O\n0.320055 0.797418 0.983565 O\n0.179945 0.516435 0.702582 O\n0.702582 0.179945 0.516435 O\n0.516435 0.702582 0.179945 O\n0.797418 0.983565 0.320055 O\n0.820055 0.483565 0.297418 O\n0.679945 0.202582 0.016435 O\n0.483565 0.297418 0.820055 O\n0.202582 0.016435 0.679945 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 7.370315629057774,
"density_atomic": 0.06987558137547976,
"volume": 343.4676252786343,
"volume_molar": 8.618376608045292,
"formula_full": "Ag10 I2 O12",
"formula_reduced": "Ag5IO6",
"formula_anonymous": "AB5C6",
"energy": -103.20605118,
"energy_per_atom": -4.3002521325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.96205118,
"band_gap": 0.0205000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.847000Z",
"spacegroup": 167
},
{
"id": "mp-22286",
"created_at": "2022-09-04T14:45:15.409229Z",
"structure_string": "Ag5 Pb2 O6\n1.0\n3.035648 -5.257897 0.000000\n3.035648 5.257897 0.000000\n0.000000 0.000000 6.527926\nAg Pb O\n5 2 6\ndirect\n0.000000 0.000000 0.236980 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.763020 Ag\n0.500000 0.500000 0.000000 Ag\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.622690 0.622690 0.308143 O\n0.377310 0.377310 0.691857 O\n0.000000 0.622690 0.691857 O\n0.622690 0.000000 0.691857 O\n0.000000 0.377310 0.308143 O\n0.377310 0.000000 0.308143 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.36490598369441,
"density_atomic": 0.06238420550129691,
"volume": 208.3860793855865,
"volume_molar": 9.653310019111816,
"formula_full": "Ag5 Pb2 O6",
"formula_reduced": "Ag5(PbO3)2",
"formula_anonymous": "A2B5C6",
"energy": -61.7571196,
"energy_per_atom": -4.750547661538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.6351196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.506000Z",
"spacegroup": 162
},
{
"id": "mp-555565",
"created_at": "2022-09-04T14:46:55.269261Z",
"structure_string": "Ag5 Pb2 O6\n1.0\n3.032948 -5.253221 0.000000\n3.032948 5.253221 0.000000\n0.000000 0.000000 6.529279\nAg Pb O\n5 2 6\ndirect\n0.500865 0.000000 0.521456 Ag\n0.000000 0.000000 0.273776 Ag\n0.499135 0.499135 0.521456 Ag\n0.000000 0.500865 0.521456 Ag\n0.000000 0.000000 0.737707 Ag\n0.333333 0.666667 0.020341 Pb\n0.666667 0.333333 0.020341 Pb\n0.000000 0.621832 0.212743 O\n0.376115 0.000000 0.829079 O\n0.621832 0.000000 0.212743 O\n0.378168 0.378168 0.212743 O\n0.000000 0.376115 0.829079 O\n0.623885 0.623885 0.829079 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.378068551580496,
"density_atomic": 0.06248236994469066,
"volume": 208.0586893792215,
"volume_molar": 9.638143952175298,
"formula_full": "Ag5 Pb2 O6",
"formula_reduced": "Ag5(PbO3)2",
"formula_anonymous": "A2B5C6",
"energy": -61.75506749,
"energy_per_atom": -4.750389806923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.63306749000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.774000Z",
"spacegroup": 157
},
{
"id": "mp-559847",
"created_at": "2022-09-04T14:43:24.476877Z",
"structure_string": "Ag5 P1 S4 Cl2\n1.0\n3.166754 -5.621989 0.000000\n3.166754 5.621989 0.000000\n0.000000 0.000000 7.487536\nAg P S Cl\n5 1 4 2\ndirect\n0.320112 0.938166 0.781275 Ag\n0.595320 0.595320 0.500000 Ag\n0.320112 0.938166 0.218726 Ag\n0.938166 0.320112 0.218726 Ag\n0.938166 0.320112 0.781274 Ag\n0.538883 0.538883 0.000000 P\n0.349978 0.349978 0.772189 S\n0.349978 0.349978 0.227811 S\n0.885266 0.589305 0.000000 S\n0.589305 0.885266 0.000000 S\n0.712006 0.056519 0.500000 Cl\n0.056519 0.712006 0.500000 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"P",
"S",
"Cl"
],
"chemical_system": "Ag-Cl-P-S",
"density": 4.792626948079725,
"density_atomic": 0.04500989580526413,
"volume": 266.6080377505904,
"volume_molar": 13.379592759012079,
"formula_full": "Ag5 P1 S4 Cl2",
"formula_reduced": "Ag5P(S2Cl)2",
"formula_anonymous": "AB2C4D5",
"energy": -46.397140750000005,
"energy_per_atom": -3.8664283958333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.15714075,
"band_gap": 1.2689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.221000Z",
"spacegroup": 38
},
{
"id": "mp-1191916",
"created_at": "2022-09-04T14:39:58.782237Z",
"structure_string": "Ag10 P2 Se2 O8\n1.0\n6.985286 0.000000 0.000000\n0.000000 6.985286 0.000000\n0.000000 0.000000 7.363524\nAg P Se O\n10 2 2 8\ndirect\n0.780713 0.719287 0.195721 Ag\n0.219287 0.719287 0.195721 Ag\n0.780713 0.280713 0.195721 Ag\n0.219287 0.280713 0.195721 Ag\n0.719287 0.780713 0.804279 Ag\n0.280713 0.780713 0.804279 Ag\n0.719287 0.219287 0.804279 Ag\n0.280713 0.219287 0.804279 Ag\n0.000000 0.500000 0.469657 Ag\n0.500000 0.000000 0.530343 Ag\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.000471 Se\n0.500000 0.000000 0.999529 Se\n0.500000 0.316274 0.376787 O\n0.500000 0.683726 0.376787 O\n0.816274 0.000000 0.376787 O\n0.183726 0.000000 0.376787 O\n0.000000 0.183726 0.623213 O\n0.000000 0.816274 0.623213 O\n0.683726 0.500000 0.623213 O\n0.316274 0.500000 0.623213 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"P",
"Se",
"O"
],
"chemical_system": "Ag-O-P-Se",
"density": 6.59295935333068,
"density_atomic": 0.06123061051800624,
"volume": 359.29741372626694,
"volume_molar": 9.835180000743346,
"formula_full": "Ag10 P2 Se2 O8",
"formula_reduced": "Ag5PSeO4",
"formula_anonymous": "ABC4D5",
"energy": -110.83143711,
"energy_per_atom": -5.037792595909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.39143711,
"band_gap": 0.3075999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.501000Z",
"spacegroup": 129
},
{
"id": "mp-1229311",
"created_at": "2022-09-04T14:41:57.616536Z",
"structure_string": "Ag5 Sb23 Pb12 S48\n1.0\n8.695419 0.000000 0.000000\n-0.044003 13.295957 0.000000\n-0.007660 -0.101782 19.624588\nAg Sb Pb S\n5 23 12 48\ndirect\n0.379922 0.818977 0.857529 Ag\n0.881350 0.676475 0.359468 Ag\n0.617876 0.177837 0.140694 Ag\n0.118555 0.321621 0.641287 Ag\n0.882985 0.851459 0.867960 Ag\n0.877623 0.855253 0.631155 Sb\n0.379343 0.650587 0.127818 Sb\n0.120807 0.149423 0.371928 Sb\n0.620174 0.349428 0.870609 Sb\n0.355378 0.871551 0.648659 Sb\n0.857450 0.626576 0.147693 Sb\n0.643794 0.129095 0.351575 Sb\n0.141748 0.375168 0.850512 Sb\n0.380197 0.120991 0.555489 Sb\n0.880044 0.378486 0.055125 Sb\n0.619727 0.878993 0.444914 Sb\n0.120669 0.623441 0.942662 Sb\n0.864997 0.132077 0.552386 Sb\n0.365107 0.367186 0.051832 Sb\n0.132090 0.867953 0.447572 Sb\n0.636972 0.635062 0.946717 Sb\n0.859115 0.117995 0.945736 Sb\n0.361030 0.380346 0.446419 Sb\n0.140177 0.880749 0.052489 Sb\n0.640443 0.619863 0.553974 Sb\n0.377810 0.649787 0.370195 Sb\n0.122066 0.149514 0.130763 Sb\n0.621330 0.351036 0.630861 Sb\n0.097925 0.076223 0.751565 Pb\n0.602512 0.418518 0.251590 Pb\n0.895839 0.919123 0.250795 Pb\n0.397746 0.585965 0.752784 Pb\n0.613716 0.091032 0.746324 Pb\n0.107285 0.406685 0.245831 Pb\n0.391933 0.905125 0.255199 Pb\n0.893037 0.599923 0.757317 Pb\n0.372331 0.108558 0.949076 Pb\n0.872132 0.387662 0.451341 Pb\n0.632264 0.887792 0.046614 Pb\n0.127521 0.613958 0.549501 Pb\n0.357246 0.763246 0.496003 S\n0.852029 0.736005 0.997029 S\n0.645351 0.237141 0.502693 S\n0.146297 0.265312 0.004027 S\n0.860434 0.937478 0.745468 S\n0.360782 0.563776 0.245485 S\n0.138555 0.063952 0.254212 S\n0.638097 0.436007 0.754702 S\n0.356987 0.950331 0.766486 S\n0.857168 0.548762 0.266783 S\n0.643147 0.049676 0.233264 S\n0.140641 0.451046 0.733717 S\n0.849680 0.217657 0.665066 S\n0.349614 0.282897 0.165532 S\n0.151018 0.784182 0.334004 S\n0.643461 0.712293 0.834541 S\n0.408564 0.239149 0.833705 S\n0.904301 0.258773 0.333126 S\n0.591532 0.759687 0.166890 S\n0.094378 0.742228 0.666897 S\n0.418585 0.752537 0.984202 S\n0.915950 0.747214 0.480856 S\n0.581466 0.250488 0.017639 S\n0.082525 0.250845 0.516922 S\n0.071667 0.017213 0.898583 S\n0.575469 0.481735 0.397995 S\n0.927190 0.982736 0.102206 S\n0.425287 0.517241 0.600868 S\n0.656675 0.998044 0.910583 S\n0.156630 0.501810 0.409225 S\n0.343934 0.000762 0.089870 S\n0.845965 0.498103 0.589716 S\n0.576653 0.998893 0.599912 S\n0.074637 0.501519 0.102855 S\n0.422527 0.001334 0.398956 S\n0.925055 0.496846 0.899781 S\n0.387688 0.224582 0.661635 S\n0.886673 0.275504 0.161511 S\n0.612600 0.777611 0.337310 S\n0.115078 0.721671 0.838686 S\n0.837829 0.228182 0.840765 S\n0.341232 0.269915 0.341104 S\n0.160975 0.771419 0.157992 S\n0.660447 0.729703 0.659633 S\n0.161226 0.001061 0.604588 S\n0.662129 0.498245 0.105948 S\n0.841511 0.998927 0.394042 S\n0.340094 0.498770 0.895027 S\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.39052782763443,
"density_atomic": 0.03878573344633782,
"volume": 2268.8754905654373,
"volume_molar": 15.52669042170354,
"formula_full": "Ag5 Sb23 Pb12 S48",
"formula_reduced": "Ag5Sb23(PbS4)12",
"formula_anonymous": "A5B12C23D48",
"energy": -402.25962601,
"energy_per_atom": -4.57113211375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.1156260100001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0317559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.246000Z",
"spacegroup": 1
}
]
}