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=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=12137",
"results": [
{
"id": "mp-34460",
"created_at": "2022-09-04T14:40:36.144456Z",
"structure_string": "Ag3 Au1 S2\n1.0\n3.714833 -3.975117 0.000000\n3.714833 3.975117 0.000000\n-0.538805 0.000000 5.413984\nAg Au S\n3 1 2\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 Au\n0.763192 0.763192 0.763192 S\n0.236808 0.236808 0.236808 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ag",
"Au",
"S"
],
"chemical_system": "Ag-Au-S",
"density": 6.072211434500265,
"density_atomic": 0.0375245139922193,
"volume": 159.89547529500578,
"volume_molar": 16.048550985227124,
"formula_full": "Ag3 Au1 S2",
"formula_reduced": "Ag3AuS2",
"formula_anonymous": "AB2C3",
"energy": -21.44336164,
"energy_per_atom": -3.5738936066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43736164,
"band_gap": 1.5633999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.490000Z",
"spacegroup": 166
},
{
"id": "mp-1183137",
"created_at": "2022-09-04T14:41:14.545593Z",
"structure_string": "Ag3 Au1\n1.0\n4.161629 0.000000 0.000000\n0.000000 4.161629 0.000000\n0.000000 0.000000 4.161629\nAg Au\n3 1\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"Au"
],
"chemical_system": "Ag-Au",
"density": 11.993311828408785,
"density_atomic": 0.05549705118933333,
"volume": 72.07590158896244,
"volume_molar": 10.851280619315986,
"formula_full": "Ag3 Au1",
"formula_reduced": "Ag3Au",
"formula_anonymous": "AB3",
"energy": -11.9278673,
"energy_per_atom": -2.981966825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.9278673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.830000Z",
"spacegroup": 221
},
{
"id": "mp-1183214",
"created_at": "2022-09-04T14:46:39.070655Z",
"structure_string": "Ag3 Au1\n1.0\n-2.087222 2.087222 4.142281\n2.087222 -2.087222 4.142281\n2.087222 2.087222 -4.142281\nAg Au\n3 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"Au"
],
"chemical_system": "Ag-Au",
"density": 11.975464664273616,
"density_atomic": 0.05541446641243728,
"volume": 72.18331708238259,
"volume_molar": 10.867452399845511,
"formula_full": "Ag3 Au1",
"formula_reduced": "Ag3Au",
"formula_anonymous": "AB3",
"energy": -11.93374256,
"energy_per_atom": -2.98343564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.93374256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.579000Z",
"spacegroup": 139
},
{
"id": "mp-35320",
"created_at": "2022-09-04T14:41:12.469419Z",
"structure_string": "Ag3 As2 O8\n1.0\n4.289595 -4.155689 0.000000\n4.289595 4.155689 0.000000\n0.263633 0.000000 5.966647\nAg As O\n3 2 8\ndirect\n0.510308 0.258556 0.998189 Ag\n0.258556 0.998189 0.510308 Ag\n0.998189 0.510308 0.258556 Ag\n0.002626 0.002626 0.002626 As\n0.497937 0.497937 0.497937 As\n0.843357 0.211452 0.144892 O\n0.846650 0.846650 0.846650 O\n0.659449 0.645707 0.306704 O\n0.645707 0.306704 0.659449 O\n0.306704 0.659449 0.645707 O\n0.324172 0.324172 0.324172 O\n0.144892 0.843357 0.211452 O\n0.211452 0.144892 0.843357 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-O",
"density": 4.694873581028049,
"density_atomic": 0.06111160398352765,
"volume": 212.72555705630128,
"volume_molar": 9.854332675711213,
"formula_full": "Ag3 As2 O8",
"formula_reduced": "Ag3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -70.73504793,
"energy_per_atom": -5.441157533076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.23904793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5715237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.625000Z",
"spacegroup": 146
},
{
"id": "mp-1229185",
"created_at": "2022-09-04T14:43:10.376417Z",
"structure_string": "Ag3 As1 F12\n1.0\n5.444398 -0.066640 0.087640\n-0.072953 5.760710 -0.642510\n0.081030 0.332108 8.184341\nAg As F\n3 1 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 As\n0.947542 0.990236 0.747382 F\n0.179088 0.336973 0.544413 F\n0.243826 0.634763 0.919219 F\n0.345092 0.492585 0.191732 F\n0.370442 0.221567 0.937344 F\n0.340292 0.805060 0.524770 F\n0.659708 0.194940 0.475230 F\n0.629558 0.778433 0.062656 F\n0.654908 0.507415 0.808268 F\n0.756174 0.365237 0.080781 F\n0.820912 0.663027 0.455587 F\n0.052458 0.009764 0.252618 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F",
"density": 4.035877863536669,
"density_atomic": 0.062070171546305924,
"volume": 257.7727691321683,
"volume_molar": 9.70214937380563,
"formula_full": "Ag3 As1 F12",
"formula_reduced": "Ag3AsF12",
"formula_anonymous": "AB3C12",
"energy": -64.98534098,
"energy_per_atom": -4.06158381125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.44134098,
"band_gap": 0.1000999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.917000Z",
"spacegroup": 2
},
{
"id": "mp-1183202",
"created_at": "2022-09-04T14:41:27.924343Z",
"structure_string": "Ag3 As1\n1.0\n-2.101758 2.101758 4.175254\n2.101758 -2.101758 4.175254\n2.101758 2.101758 -4.175254\nAg As\n3 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"As"
],
"chemical_system": "Ag-As",
"density": 8.97010786009527,
"density_atomic": 0.05421902217173576,
"volume": 73.7748457972964,
"volume_molar": 11.107062648465334,
"formula_full": "Ag3 As1",
"formula_reduced": "Ag3As",
"formula_anonymous": "AB3",
"energy": -12.77921842,
"energy_per_atom": -3.194804605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.77921842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.094000Z",
"spacegroup": 139
},
{
"id": "mp-684006",
"created_at": "2022-09-04T14:48:20.369424Z",
"structure_string": "Ag36 Te12 I12 O48\n1.0\n7.262713 0.000000 0.000000\n0.000000 13.564766 0.000000\n0.000000 2.703618 19.809092\nAg Te I O\n36 12 12 48\ndirect\n0.490017 0.101991 0.628796 Ag\n0.131813 0.241677 0.581839 Ag\n0.331106 0.348718 0.859185 Ag\n0.828225 0.606490 0.300807 Ag\n0.666407 0.276549 0.695638 Ag\n0.524055 0.887947 0.990453 Ag\n0.798221 0.257541 0.857115 Ag\n0.136349 0.031108 0.417352 Ag\n0.990017 0.398009 0.371204 Ag\n0.554627 0.537776 0.934965 Ag\n0.363651 0.531108 0.417352 Ag\n0.863651 0.968892 0.582648 Ag\n0.636349 0.468892 0.582648 Ag\n0.509983 0.898009 0.371204 Ag\n0.833593 0.776549 0.695638 Ag\n0.701779 0.757541 0.857115 Ag\n0.831106 0.151282 0.140815 Ag\n0.868187 0.758323 0.418161 Ag\n0.166407 0.223451 0.304362 Ag\n0.945373 0.037776 0.934965 Ag\n0.168894 0.848718 0.859185 Ag\n0.368187 0.741677 0.581839 Ag\n0.171775 0.393510 0.699193 Ag\n0.009983 0.601991 0.628796 Ag\n0.631813 0.258323 0.418161 Ag\n0.054627 0.962224 0.065035 Ag\n0.445373 0.462224 0.065035 Ag\n0.671775 0.106490 0.300807 Ag\n0.298221 0.242459 0.142885 Ag\n0.333593 0.723451 0.304362 Ag\n0.975945 0.387947 0.990453 Ag\n0.024055 0.612053 0.009547 Ag\n0.668894 0.651282 0.140815 Ag\n0.328225 0.893510 0.699193 Ag\n0.201779 0.742459 0.142885 Ag\n0.475945 0.112053 0.009547 Ag\n0.673055 0.500486 0.753861 Te\n0.326945 0.499514 0.246139 Te\n0.510040 0.945171 0.158686 Te\n0.010040 0.554829 0.841314 Te\n0.654412 0.350690 0.243552 Te\n0.173055 0.999514 0.246139 Te\n0.154412 0.149310 0.756448 Te\n0.345588 0.649310 0.756448 Te\n0.989960 0.445171 0.158686 Te\n0.489960 0.054829 0.841314 Te\n0.826945 0.000486 0.753861 Te\n0.845588 0.850690 0.243552 Te\n0.600045 0.327964 0.984292 I\n0.253769 0.973541 0.561127 I\n0.100045 0.172036 0.015708 I\n0.899955 0.827964 0.984292 I\n0.399955 0.672036 0.015708 I\n0.746231 0.026459 0.438873 I\n0.740561 0.250523 0.560300 I\n0.240561 0.249477 0.439700 I\n0.759439 0.750523 0.560300 I\n0.753769 0.526459 0.438873 I\n0.259439 0.749477 0.439700 I\n0.246231 0.473541 0.561127 I\n0.469215 0.618427 0.236504 O\n0.686159 0.968853 0.678644 O\n0.014858 0.263827 0.768071 O\n0.186159 0.531147 0.321356 O\n0.136036 0.388904 0.093663 O\n0.658623 0.116323 0.765560 O\n0.490814 0.410678 0.307510 O\n0.653776 0.030759 0.095372 O\n0.341377 0.883677 0.234440 O\n0.490801 0.440400 0.179876 O\n0.030785 0.118427 0.236504 O\n0.485142 0.763827 0.768071 O\n0.990814 0.089322 0.692490 O\n0.813841 0.468853 0.678644 O\n0.158623 0.383677 0.234440 O\n0.295075 0.213622 0.681879 O\n0.840602 0.441248 0.828376 O\n0.509186 0.589322 0.692490 O\n0.969215 0.881573 0.763496 O\n0.363964 0.888904 0.093663 O\n0.530785 0.381573 0.763496 O\n0.823232 0.471221 0.235597 O\n0.795075 0.286378 0.318121 O\n0.676768 0.971221 0.235597 O\n0.841377 0.616323 0.765560 O\n0.324348 0.175025 0.831660 O\n0.153776 0.469241 0.904628 O\n0.509199 0.559600 0.820124 O\n0.990801 0.059600 0.820124 O\n0.636036 0.111096 0.906337 O\n0.704925 0.786378 0.318121 O\n0.159398 0.558752 0.171624 O\n0.514858 0.236173 0.231929 O\n0.675652 0.824975 0.168340 O\n0.346224 0.969241 0.904628 O\n0.863964 0.611096 0.906337 O\n0.846224 0.530759 0.095372 O\n0.824348 0.324975 0.168340 O\n0.176768 0.528779 0.764403 O\n0.204925 0.713622 0.681879 O\n0.009199 0.940400 0.179876 O\n0.323232 0.028779 0.764403 O\n0.313841 0.031147 0.321356 O\n0.659398 0.941248 0.828376 O\n0.175652 0.675025 0.831660 O\n0.009186 0.910678 0.307510 O\n0.985142 0.736173 0.231929 O\n0.340602 0.058752 0.171624 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ag",
"Te",
"I",
"O"
],
"chemical_system": "Ag-I-O-Te",
"density": 6.556344524294627,
"density_atomic": 0.055341126808419294,
"volume": 1951.5323635146779,
"volume_molar": 10.881854250723036,
"formula_full": "Ag36 Te12 I12 O48",
"formula_reduced": "Ag3TeIO4",
"formula_anonymous": "ABC3D4",
"energy": -487.40298132,
"energy_per_atom": -4.512990567777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.8789813199999,
"band_gap": 0.1964999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0253614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.955000Z",
"spacegroup": 14
},
{
"id": "mp-651048",
"created_at": "2022-09-04T14:46:18.154891Z",
"structure_string": "Ag36 Bi8 O24\n1.0\n5.507245 -7.092086 0.000000\n5.507245 7.092086 0.000000\n0.000000 0.000000 25.151065\nAg Bi O\n36 8 24\ndirect\n0.734159 0.265841 0.154510 Ag\n0.523445 0.476555 0.151802 Ag\n0.373109 0.373109 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.625708 0.121126 0.250000 Ag\n0.630687 0.870410 0.342118 Ag\n0.265841 0.734159 0.845490 Ag\n0.129590 0.369313 0.342118 Ag\n0.523445 0.476555 0.348198 Ag\n0.870410 0.630687 0.657882 Ag\n0.129590 0.369313 0.157882 Ag\n0.626891 0.626891 0.500000 Ag\n0.634994 0.615062 0.250000 Ag\n0.638283 0.361717 0.446270 Ag\n0.476555 0.523445 0.651802 Ag\n0.361717 0.638283 0.946270 Ag\n0.369313 0.129590 0.842118 Ag\n0.734159 0.265841 0.345490 Ag\n0.121126 0.625708 0.750000 Ag\n0.369313 0.129590 0.657882 Ag\n0.361717 0.638283 0.553730 Ag\n0.476555 0.523445 0.848198 Ag\n0.626891 0.626891 0.000000 Ag\n0.365006 0.384938 0.750000 Ag\n0.500000 0.000000 0.000000 Ag\n0.878874 0.374292 0.250000 Ag\n0.638283 0.361717 0.053730 Ag\n0.870410 0.630687 0.842118 Ag\n0.374292 0.878874 0.750000 Ag\n0.615062 0.634994 0.750000 Ag\n0.265841 0.734159 0.654510 Ag\n0.630687 0.870410 0.157882 Ag\n0.384938 0.365006 0.250000 Ag\n0.373109 0.373109 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.321562 0.059657 0.120573 Bi\n0.059657 0.321562 0.620573 Bi\n0.940343 0.678438 0.120573 Bi\n0.678438 0.940343 0.879427 Bi\n0.678438 0.940343 0.620573 Bi\n0.059657 0.321562 0.879427 Bi\n0.321562 0.059657 0.379427 Bi\n0.940343 0.678438 0.379427 Bi\n0.467619 0.939834 0.657421 O\n0.578417 0.846039 0.951538 O\n0.060166 0.532381 0.842579 O\n0.846039 0.578417 0.048462 O\n0.578417 0.846039 0.548462 O\n0.680602 0.728112 0.844178 O\n0.846039 0.578417 0.451538 O\n0.421583 0.153961 0.048462 O\n0.319398 0.271888 0.344178 O\n0.939834 0.467619 0.342579 O\n0.319398 0.271888 0.155822 O\n0.271888 0.319398 0.655822 O\n0.532381 0.060166 0.342579 O\n0.271888 0.319398 0.844178 O\n0.728112 0.680602 0.155822 O\n0.728112 0.680602 0.344178 O\n0.421583 0.153961 0.451538 O\n0.680602 0.728112 0.655822 O\n0.532381 0.060166 0.157421 O\n0.153961 0.421583 0.548462 O\n0.153961 0.421583 0.951538 O\n0.060166 0.532381 0.657421 O\n0.939834 0.467619 0.157421 O\n0.467619 0.939834 0.842579 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 5.019654193350925,
"density_atomic": 0.03461099995882266,
"volume": 1964.6933079339183,
"volume_molar": 17.399499486188354,
"formula_full": "Ag36 Bi8 O24",
"formula_reduced": "Ag9(BiO3)2",
"formula_anonymous": "A2B6C9",
"energy": -279.66697292,
"energy_per_atom": -4.112749601764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.17897292,
"band_gap": 0.5562,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0409251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.591000Z",
"spacegroup": 63
},
{
"id": "mp-662599",
"created_at": "2022-09-04T14:46:06.929186Z",
"structure_string": "Ag36 As12 Se36\n1.0\n8.237619 0.000000 0.000000\n0.000000 11.502629 0.000000\n0.000000 0.000000 21.106004\nAg As Se\n36 12 36\ndirect\n0.214338 0.429426 0.057295 Ag\n0.285662 0.929426 0.557295 Ag\n0.144392 0.517476 0.822583 Ag\n0.144392 0.982524 0.822583 Ag\n0.331612 0.389667 0.715598 Ag\n0.775477 0.750000 0.630915 Ag\n0.785662 0.929426 0.942705 Ag\n0.876749 0.534946 0.559931 Ag\n0.668388 0.610333 0.284402 Ag\n0.623251 0.034946 0.059931 Ag\n0.644392 0.517476 0.677417 Ag\n0.876749 0.965054 0.559931 Ag\n0.355608 0.017476 0.322583 Ag\n0.855608 0.482524 0.177417 Ag\n0.376749 0.965054 0.940069 Ag\n0.224523 0.250000 0.369085 Ag\n0.214338 0.070574 0.057295 Ag\n0.376749 0.534946 0.940069 Ag\n0.331612 0.110333 0.715598 Ag\n0.644392 0.982524 0.677417 Ag\n0.123251 0.465054 0.440069 Ag\n0.168388 0.889667 0.215598 Ag\n0.724523 0.250000 0.130915 Ag\n0.285662 0.570574 0.557295 Ag\n0.714338 0.070574 0.442705 Ag\n0.785662 0.570574 0.942705 Ag\n0.275477 0.750000 0.869085 Ag\n0.855608 0.017476 0.177417 Ag\n0.831612 0.389667 0.784402 Ag\n0.355608 0.482524 0.322583 Ag\n0.668388 0.889667 0.284402 Ag\n0.623251 0.465054 0.059931 Ag\n0.168388 0.610333 0.215598 Ag\n0.831612 0.110333 0.784402 Ag\n0.123251 0.034946 0.440069 Ag\n0.714338 0.429426 0.442705 Ag\n0.787462 0.750000 0.793832 As\n0.752626 0.750000 0.107765 As\n0.212538 0.250000 0.206168 As\n0.281263 0.750000 0.053683 As\n0.247374 0.250000 0.892235 As\n0.712538 0.250000 0.293832 As\n0.287462 0.750000 0.706168 As\n0.252626 0.750000 0.392235 As\n0.781263 0.750000 0.446317 As\n0.747374 0.250000 0.607765 As\n0.218737 0.250000 0.553683 As\n0.718737 0.250000 0.946317 As\n0.601672 0.416532 0.563260 Se\n0.398328 0.916532 0.436740 Se\n0.450012 0.750000 0.609951 Se\n0.513949 0.250000 0.031918 Se\n0.898328 0.916532 0.063260 Se\n0.898328 0.583468 0.063260 Se\n0.101672 0.083468 0.936740 Se\n0.917303 0.596390 0.731168 Se\n0.082697 0.403610 0.268832 Se\n0.113018 0.250000 0.787718 Se\n0.549988 0.250000 0.390049 Se\n0.121464 0.088590 0.618530 Se\n0.986051 0.750000 0.531918 Se\n0.601672 0.083468 0.563260 Se\n0.101672 0.416532 0.936740 Se\n0.582697 0.096390 0.231168 Se\n0.049988 0.250000 0.109951 Se\n0.121464 0.411410 0.618530 Se\n0.613018 0.250000 0.712282 Se\n0.878536 0.911410 0.381470 Se\n0.378536 0.588590 0.118530 Se\n0.417303 0.903610 0.768832 Se\n0.082697 0.096390 0.268832 Se\n0.582697 0.403610 0.231168 Se\n0.398328 0.583468 0.436740 Se\n0.950012 0.750000 0.890049 Se\n0.378536 0.911410 0.118530 Se\n0.878536 0.588590 0.381470 Se\n0.917303 0.903610 0.731168 Se\n0.621464 0.411410 0.881470 Se\n0.417303 0.596390 0.768832 Se\n0.013949 0.250000 0.468082 Se\n0.886982 0.750000 0.212282 Se\n0.386982 0.750000 0.287718 Se\n0.621464 0.088590 0.881470 Se\n0.486051 0.750000 0.968082 Se\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Se",
"density": 6.331067758862241,
"density_atomic": 0.04200243380171505,
"volume": 1999.8841113957092,
"volume_molar": 14.337599550610097,
"formula_full": "Ag36 As12 Se36",
"formula_reduced": "Ag3AsSe3",
"formula_anonymous": "AB3C3",
"energy": -309.63890853000004,
"energy_per_atom": -3.6861774825000007,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.64690853,
"band_gap": 0.8391000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0358069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.322000Z",
"spacegroup": 62
},
{
"id": "mp-28228",
"created_at": "2022-09-04T14:44:18.062515Z",
"structure_string": "Ag35 Te20\n1.0\n6.705502 -11.614271 0.000000\n6.705502 11.614271 0.000000\n0.000000 0.000000 9.198664\nAg Te\n35 20\ndirect\n0.461609 0.125424 0.500000 Ag\n0.336185 0.461609 0.500000 Ag\n0.125424 0.663815 0.500000 Ag\n0.874576 0.336185 0.500000 Ag\n0.663815 0.538391 0.500000 Ag\n0.336185 0.874576 0.500000 Ag\n0.538391 0.663815 0.500000 Ag\n0.538391 0.874576 0.500000 Ag\n0.125424 0.461609 0.500000 Ag\n0.874576 0.538391 0.500000 Ag\n0.663815 0.125424 0.500000 Ag\n0.461609 0.336185 0.500000 Ag\n0.254011 0.508021 0.235111 Ag\n0.745989 0.254011 0.235111 Ag\n0.508021 0.254011 0.235111 Ag\n0.491979 0.745989 0.235111 Ag\n0.254011 0.745989 0.235111 Ag\n0.745989 0.491979 0.764889 Ag\n0.745989 0.254011 0.764889 Ag\n0.745989 0.491979 0.235111 Ag\n0.508021 0.254011 0.764889 Ag\n0.491979 0.745989 0.764889 Ag\n0.254011 0.508021 0.764889 Ag\n0.254011 0.745989 0.764889 Ag\n0.122374 0.244748 0.000000 Ag\n0.877626 0.122374 0.000000 Ag\n0.244748 0.122374 0.000000 Ag\n0.755252 0.877626 0.000000 Ag\n0.122374 0.877626 0.000000 Ag\n0.877626 0.755252 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.145372 Ag\n0.000000 0.000000 0.854628 Ag\n0.339050 0.000000 0.188088 Te\n0.339050 0.339050 0.188088 Te\n0.000000 0.660950 0.188088 Te\n0.000000 0.339050 0.188088 Te\n0.660950 0.660950 0.188088 Te\n0.339050 0.000000 0.811912 Te\n0.660950 0.660950 0.811912 Te\n0.660950 0.000000 0.188088 Te\n0.000000 0.339050 0.811912 Te\n0.000000 0.660950 0.811912 Te\n0.660950 0.000000 0.811912 Te\n0.339050 0.339050 0.811912 Te\n0.212373 0.000000 0.500000 Te\n0.212373 0.212373 0.500000 Te\n0.000000 0.787627 0.500000 Te\n0.000000 0.212373 0.500000 Te\n0.787627 0.787627 0.500000 Te\n0.787627 0.000000 0.500000 Te\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ag",
"Te"
],
"chemical_system": "Ag-Te",
"density": 7.333233137867104,
"density_atomic": 0.03838704540842287,
"volume": 1432.7750264398294,
"volume_molar": 15.687950702969772,
"formula_full": "Ag35 Te20",
"formula_reduced": "Ag7Te4",
"formula_anonymous": "A4B7",
"energy": -160.90248436,
"energy_per_atom": -2.9254997156363634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.46248436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5267372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.227000Z",
"spacegroup": 191
},
{
"id": "mp-674968",
"created_at": "2022-09-04T14:39:38.167341Z",
"structure_string": "Ag33 Pb14 O42\n1.0\n8.879979 0.000000 0.000000\n2.739943 8.448325 0.000000\n1.430832 0.970304 19.169981\nAg Pb O\n33 14 42\ndirect\n0.928725 0.430463 0.857965 Ag\n0.212929 0.215413 0.929935 Ag\n0.042162 0.041729 0.819455 Ag\n0.428443 0.928985 0.857180 Ag\n0.358131 0.856945 0.713717 Ag\n0.641730 0.642759 0.785990 Ag\n0.470921 0.471100 0.677936 Ag\n0.857586 0.358189 0.713712 Ag\n0.784094 0.288916 0.571247 Ag\n0.820156 0.812610 0.896405 Ag\n0.071693 0.071553 0.642683 Ag\n0.899217 0.899290 0.533233 Ag\n0.289015 0.783992 0.571189 Ag\n0.215906 0.711084 0.428753 Ag\n0.243477 0.243181 0.752583 Ag\n0.328443 0.328682 0.393212 Ag\n0.710985 0.216008 0.428811 Ag\n0.641869 0.143055 0.286283 Ag\n0.671557 0.671318 0.606788 Ag\n0.928307 0.928447 0.357317 Ag\n0.756523 0.756819 0.247417 Ag\n0.142414 0.641811 0.286288 Ag\n0.071275 0.569537 0.142035 Ag\n0.100783 0.100710 0.466767 Ag\n0.358270 0.357241 0.214010 Ag\n0.179844 0.187390 0.103595 Ag\n0.571557 0.071015 0.142820 Ag\n0.500000 0.000000 0.000000 Ag\n0.529079 0.528900 0.322064 Ag\n0.787071 0.784587 0.070065 Ag\n0.612416 0.614082 0.962155 Ag\n0.957838 0.958271 0.180545 Ag\n0.387584 0.385918 0.037845 Ag\n0.256453 0.596427 0.859314 Pb\n0.595544 0.263024 0.858042 Pb\n0.689583 0.024338 0.713620 Pb\n0.024829 0.689475 0.713872 Pb\n0.124686 0.451428 0.569782 Pb\n0.451462 0.124942 0.569768 Pb\n0.548538 0.875058 0.430232 Pb\n0.875314 0.548572 0.430218 Pb\n0.975171 0.310525 0.286128 Pb\n0.310417 0.975662 0.286380 Pb\n0.404456 0.736976 0.141958 Pb\n0.743547 0.403573 0.140686 Pb\n0.836718 0.170500 0.000966 Pb\n0.163282 0.829500 0.999034 Pb\n0.368414 0.743322 0.918878 O\n0.113677 0.490280 0.795501 O\n0.362365 0.364570 0.920749 O\n0.489176 0.494384 0.796174 O\n0.744059 0.368898 0.919349 O\n0.490291 0.114536 0.795630 O\n0.795204 0.172349 0.775638 O\n0.541626 0.922027 0.650820 O\n0.792020 0.793204 0.777014 O\n0.921771 0.920991 0.651416 O\n0.172415 0.794488 0.775792 O\n0.921643 0.542120 0.651075 O\n0.226847 0.599807 0.632775 O\n0.970773 0.347969 0.509897 O\n0.221079 0.221879 0.635013 O\n0.347635 0.347055 0.508234 O\n0.599785 0.226723 0.632973 O\n0.347632 0.970875 0.510061 O\n0.652368 0.029125 0.489939 O\n0.400215 0.773277 0.367027 O\n0.652365 0.652945 0.491766 O\n0.778921 0.778121 0.364987 O\n0.029227 0.652031 0.490103 O\n0.773153 0.400193 0.367225 O\n0.078357 0.457880 0.348925 O\n0.827585 0.205512 0.224208 O\n0.078229 0.079009 0.348584 O\n0.207980 0.206796 0.222986 O\n0.458374 0.077973 0.349180 O\n0.204796 0.827651 0.224362 O\n0.509709 0.885464 0.204370 O\n0.255941 0.631102 0.080651 O\n0.510824 0.505616 0.203826 O\n0.637635 0.635430 0.079251 O\n0.886323 0.509720 0.204499 O\n0.631586 0.256678 0.081122 O\n0.938923 0.310494 0.062839 O\n0.687913 0.063864 0.939294 O\n0.935056 0.935943 0.062441 O\n0.064944 0.064057 0.937559 O\n0.312087 0.936136 0.060706 O\n0.061077 0.689506 0.937161 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.2353507680394,
"density_atomic": 0.06188505382715826,
"volume": 1438.1501589797817,
"volume_molar": 9.731171563362498,
"formula_full": "Ag33 Pb14 O42",
"formula_reduced": "Ag33(PbO3)14",
"formula_anonymous": "A14B33C42",
"energy": -425.78327881,
"energy_per_atom": -4.784081784382023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.92927881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.422051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.529000Z",
"spacegroup": 2
},
{
"id": "mp-1229256",
"created_at": "2022-09-04T14:40:53.233083Z",
"structure_string": "Ag32 Te20 As3\n1.0\n6.992935 -12.112118 0.000000\n6.992935 12.112118 0.000000\n0.000000 0.000000 8.583220\nAg Te As\n32 20 3\ndirect\n0.878637 0.121363 0.000000 Ag\n0.878637 0.757274 0.000000 Ag\n0.242726 0.121363 0.000000 Ag\n0.121363 0.878637 0.000000 Ag\n0.757274 0.878637 0.000000 Ag\n0.121363 0.242726 0.000000 Ag\n0.539178 0.665234 0.500000 Ag\n0.334766 0.873944 0.500000 Ag\n0.126056 0.460822 0.500000 Ag\n0.665234 0.539178 0.500000 Ag\n0.873944 0.334766 0.500000 Ag\n0.460822 0.126056 0.500000 Ag\n0.460822 0.334766 0.500000 Ag\n0.665234 0.126056 0.500000 Ag\n0.873944 0.539178 0.500000 Ag\n0.334766 0.460822 0.500000 Ag\n0.126056 0.665234 0.500000 Ag\n0.539178 0.873944 0.500000 Ag\n0.761284 0.238716 0.801076 Ag\n0.761284 0.522568 0.801076 Ag\n0.477432 0.238716 0.801076 Ag\n0.238716 0.761284 0.801076 Ag\n0.522568 0.761284 0.801076 Ag\n0.238716 0.477432 0.801076 Ag\n0.238716 0.761284 0.198924 Ag\n0.238716 0.477432 0.198924 Ag\n0.522568 0.761284 0.198924 Ag\n0.761284 0.238716 0.198924 Ag\n0.477432 0.238716 0.198924 Ag\n0.761284 0.522568 0.198924 Ag\n0.000000 0.000000 0.843160 Ag\n0.000000 0.000000 0.156840 Ag\n0.666667 0.333333 0.000000 Te\n0.333333 0.666667 0.000000 Te\n0.803696 0.803696 0.500000 Te\n0.196304 0.000000 0.500000 Te\n0.000000 0.196304 0.500000 Te\n0.196304 0.196304 0.500000 Te\n0.803696 0.000000 0.500000 Te\n0.000000 0.803696 0.500000 Te\n0.651031 0.651031 0.786504 Te\n0.348969 0.000000 0.786504 Te\n0.000000 0.348969 0.786504 Te\n0.348969 0.348969 0.786504 Te\n0.651031 0.000000 0.786504 Te\n0.000000 0.651031 0.786504 Te\n0.348969 0.348969 0.213496 Te\n0.651031 0.000000 0.213496 Te\n0.000000 0.651031 0.213496 Te\n0.651031 0.651031 0.213496 Te\n0.348969 0.000000 0.213496 Te\n0.000000 0.348969 0.213496 Te\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.000000 As\n0.000000 0.500000 0.000000 As\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ag",
"Te",
"As"
],
"chemical_system": "Ag-As-Te",
"density": 7.113380380907173,
"density_atomic": 0.03782708409342563,
"volume": 1453.984659884451,
"volume_molar": 15.920182335827073,
"formula_full": "Ag32 Te20 As3",
"formula_reduced": "Ag32Te20As3",
"formula_anonymous": "A3B20C32",
"energy": -162.56367041,
"energy_per_atom": -2.955703098363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.12367041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6469321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.595000Z",
"spacegroup": 191
}
]
}