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=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=20",
"results": [
{
"id": "mp-770433",
"created_at": "2022-09-04T14:48:19.677218Z",
"structure_string": "Ag11 Hg9\n1.0\n1.609567 -2.787851 0.000000\n1.609567 2.787851 0.000000\n0.000000 0.000000 46.742527\nAg Hg\n11 9\ndirect\n0.666667 0.333333 0.725422 Ag\n0.666667 0.333333 0.922448 Ag\n0.000000 0.000000 0.178313 Ag\n0.000000 0.000000 0.276069 Ag\n0.000000 0.000000 0.375070 Ag\n0.000000 0.000000 0.475295 Ag\n0.000000 0.000000 0.677264 Ag\n0.000000 0.000000 0.773604 Ag\n0.000000 0.000000 0.874830 Ag\n0.000000 0.000000 0.969411 Ag\n0.000000 0.000000 0.575817 Ag\n0.666667 0.333333 0.019043 Hg\n0.666667 0.333333 0.129358 Hg\n0.666667 0.333333 0.325489 Hg\n0.666667 0.333333 0.525611 Hg\n0.666667 0.333333 0.226869 Hg\n0.666667 0.333333 0.425077 Hg\n0.666667 0.333333 0.824453 Hg\n0.666667 0.333333 0.626297 Hg\n0.000000 0.000000 0.074260 Hg\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg",
"density": 11.843214432671001,
"density_atomic": 0.047677030089210384,
"volume": 419.48921655936215,
"volume_molar": 12.63111554711301,
"formula_full": "Ag11 Hg9",
"formula_reduced": "Ag11Hg9",
"formula_anonymous": "A9B11",
"energy": -32.31908094,
"energy_per_atom": -1.615954047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.31908094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.687000Z",
"spacegroup": 156
},
{
"id": "mp-542609",
"created_at": "2022-09-04T14:47:44.172678Z",
"structure_string": "Ag12 As12 S24\n1.0\n3.960885 7.699752 0.000000\n-3.960885 7.699752 0.000000\n0.000000 3.431260 17.245713\nAg As S\n12 12 24\ndirect\n0.121974 0.878026 0.250000 Ag\n0.878026 0.121974 0.750000 Ag\n0.633528 0.366472 0.250000 Ag\n0.366472 0.633528 0.750000 Ag\n0.525869 0.762118 0.087762 Ag\n0.237882 0.474131 0.412238 Ag\n0.474131 0.237882 0.912238 Ag\n0.762118 0.525869 0.587762 Ag\n0.947892 0.186430 0.419197 Ag\n0.813570 0.052108 0.080803 Ag\n0.052108 0.813570 0.580803 Ag\n0.186430 0.947892 0.919197 Ag\n0.377967 0.114366 0.268743 As\n0.885634 0.622033 0.231257 As\n0.622033 0.885634 0.731257 As\n0.114366 0.377967 0.768743 As\n0.707609 0.946937 0.418625 As\n0.053063 0.292391 0.081375 As\n0.292391 0.053063 0.581375 As\n0.946937 0.707609 0.918625 As\n0.471136 0.714311 0.412440 As\n0.285689 0.528864 0.087560 As\n0.528864 0.285689 0.587560 As\n0.714311 0.471136 0.912440 As\n0.592281 0.412229 0.103174 S\n0.587771 0.407719 0.396826 S\n0.407719 0.587771 0.896826 S\n0.412229 0.592281 0.603174 S\n0.157034 0.980417 0.090195 S\n0.019583 0.842966 0.409805 S\n0.842966 0.019583 0.909805 S\n0.980417 0.157034 0.590195 S\n0.197612 0.548839 0.221315 S\n0.451161 0.802388 0.278685 S\n0.802388 0.451161 0.778685 S\n0.548839 0.197612 0.721315 S\n0.691928 0.021143 0.285171 S\n0.978857 0.308072 0.214829 S\n0.308072 0.978857 0.714829 S\n0.021143 0.691928 0.785171 S\n0.248535 0.183564 0.391498 S\n0.816436 0.751465 0.108502 S\n0.751465 0.816436 0.608502 S\n0.183564 0.248535 0.891498 S\n0.354414 0.232071 0.074163 S\n0.767929 0.645586 0.425837 S\n0.645586 0.767929 0.925837 S\n0.232071 0.354414 0.574163 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 4.6774175346713776,
"density_atomic": 0.045631118762962705,
"volume": 1051.9137225046527,
"volume_molar": 13.197442717288748,
"formula_full": "Ag12 As12 S24",
"formula_reduced": "AgAsS2",
"formula_anonymous": "ABC2",
"energy": -206.10718305,
"energy_per_atom": -4.293899646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.03518305,
"band_gap": 1.4122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.176000Z",
"spacegroup": 15
},
{
"id": "mp-561620",
"created_at": "2022-09-04T14:39:38.843014Z",
"structure_string": "Ag12 As4 S12\n1.0\n3.204497 6.095028 0.000000\n-3.204497 6.095028 0.000000\n0.000000 5.940335 16.157679\nAg As S\n12 4 12\ndirect\n0.894939 0.830284 0.215375 Ag\n0.169716 0.105061 0.284625 Ag\n0.683331 0.598580 0.134258 Ag\n0.316669 0.401420 0.865742 Ag\n0.011210 0.858714 0.937615 Ag\n0.858714 0.011210 0.437615 Ag\n0.105061 0.169716 0.784625 Ag\n0.141286 0.988790 0.562385 Ag\n0.401420 0.316669 0.365742 Ag\n0.988790 0.141286 0.062385 Ag\n0.830284 0.894939 0.715375 Ag\n0.598580 0.683331 0.634258 Ag\n0.410222 0.302334 0.071990 As\n0.697666 0.589778 0.428010 As\n0.302334 0.410222 0.571990 As\n0.589778 0.697666 0.928010 As\n0.345872 0.963434 0.414203 S\n0.574217 0.282908 0.173291 S\n0.978030 0.691031 0.359212 S\n0.308969 0.021970 0.140788 S\n0.717092 0.425783 0.326709 S\n0.021970 0.308969 0.640788 S\n0.691031 0.978030 0.859212 S\n0.425783 0.717092 0.826709 S\n0.963434 0.345872 0.914203 S\n0.036566 0.654128 0.085797 S\n0.654128 0.036566 0.585797 S\n0.282908 0.574217 0.673291 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 5.206250544547159,
"density_atomic": 0.044362241875519265,
"volume": 631.1673805523214,
"volume_molar": 13.574924317166307,
"formula_full": "Ag12 As4 S12",
"formula_reduced": "Ag3AsS3",
"formula_anonymous": "AB3C3",
"energy": -111.09473638,
"energy_per_atom": -3.9676691564285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.05873638,
"band_gap": 1.6277999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.516000Z",
"spacegroup": 15
},
{
"id": "mp-1229183",
"created_at": "2022-09-04T14:41:47.780629Z",
"structure_string": "Ag12 Au4 Se4 S4\n1.0\n-5.001818 5.001818 5.001818\n5.001818 -5.001818 5.001818\n5.001818 5.001818 -5.001818\nAg Au Se S\n12 4 4 4\ndirect\n0.250000 0.630635 0.380635 Ag\n0.750000 0.869365 0.119365 Ag\n0.250000 0.123449 0.873449 Ag\n0.750000 0.376551 0.626551 Ag\n0.869365 0.119365 0.750000 Ag\n0.630635 0.380635 0.250000 Ag\n0.376551 0.626551 0.750000 Ag\n0.123449 0.873449 0.250000 Ag\n0.380635 0.250000 0.630635 Ag\n0.119365 0.750000 0.869365 Ag\n0.873449 0.250000 0.123449 Ag\n0.626551 0.750000 0.376551 Ag\n0.245227 0.245227 0.245227 Au\n0.254773 0.500000 0.000000 Au\n0.000000 0.254773 0.500000 Au\n0.500000 0.000000 0.254773 Au\n0.533362 0.533362 0.533362 Se\n0.966638 0.500000 0.000000 Se\n0.000000 0.966638 0.500000 Se\n0.500000 0.000000 0.966638 Se\n0.528375 0.500000 0.000000 S\n0.971625 0.971625 0.971625 S\n0.000000 0.528375 0.500000 S\n0.500000 0.000000 0.528375 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"Au",
"Se",
"S"
],
"chemical_system": "Ag-Au-S-Se",
"density": 8.381175392894844,
"density_atomic": 0.04794767965196759,
"volume": 500.5455983314749,
"volume_molar": 12.559816874794011,
"formula_full": "Ag12 Au4 Se4 S4",
"formula_reduced": "Ag3AuSeS",
"formula_anonymous": "ABCD3",
"energy": -82.95456443,
"energy_per_atom": -3.4564401845833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.05456443,
"band_gap": 0.0948999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.080000Z",
"spacegroup": 199
},
{
"id": "mp-1229181",
"created_at": "2022-09-04T14:42:12.611824Z",
"structure_string": "Ag12 Au4 Se6 S2\n1.0\n5.037179 7.114604 0.000000\n-5.037179 7.114604 0.000000\n0.000000 7.112646 7.134345\nAg Au Se S\n12 4 6 2\ndirect\n0.873116 0.126884 0.500000 Ag\n0.626453 0.373547 0.000000 Ag\n0.375946 0.624054 0.500000 Ag\n0.130259 0.869741 0.000000 Ag\n0.752331 0.748507 0.126142 Ag\n0.251493 0.247669 0.873858 Ag\n0.744472 0.754097 0.628363 Ag\n0.245903 0.255528 0.371637 Ag\n0.376846 0.876260 0.625440 Ag\n0.123740 0.623154 0.374560 Ag\n0.878608 0.376462 0.127589 Ag\n0.623538 0.121392 0.872411 Ag\n0.499873 0.244785 0.504920 Au\n0.755215 0.500127 0.495080 Au\n0.750471 0.000207 0.249508 Au\n0.999793 0.249529 0.750492 Au\n0.462882 0.001475 0.248963 Se\n0.998525 0.537118 0.751037 Se\n0.467389 0.500237 0.782928 Se\n0.499763 0.532611 0.217072 Se\n0.037706 0.000067 0.249314 Se\n0.999933 0.962294 0.750686 Se\n0.498846 0.973101 0.777123 S\n0.026899 0.501154 0.222877 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"Au",
"Se",
"S"
],
"chemical_system": "Ag-Au-S-Se",
"density": 8.508580721527489,
"density_atomic": 0.04693415710936513,
"volume": 511.3546610430359,
"volume_molar": 12.831040612846879,
"formula_full": "Ag12 Au4 Se6 S2",
"formula_reduced": "Ag6Au2Se3S",
"formula_anonymous": "AB2C3D6",
"energy": -81.92946841999999,
"energy_per_atom": -3.413727850833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.09146842,
"band_gap": 0.0372999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.156000Z",
"spacegroup": 5
},
{
"id": "mp-3172",
"created_at": "2022-09-04T14:44:03.245625Z",
"structure_string": "Ag12 Au4 Se8\n1.0\n-5.069624 5.069624 5.069624\n5.069624 -5.069624 5.069624\n5.069624 5.069624 -5.069624\nAg Au Se\n12 4 8\ndirect\n0.250000 0.128097 0.878097 Ag\n0.128097 0.878097 0.250000 Ag\n0.878097 0.250000 0.128097 Ag\n0.128097 0.750000 0.878097 Ag\n0.621903 0.750000 0.371903 Ag\n0.371903 0.250000 0.621903 Ag\n0.878097 0.128097 0.750000 Ag\n0.621903 0.371903 0.250000 Ag\n0.750000 0.878097 0.128097 Ag\n0.250000 0.621903 0.371903 Ag\n0.750000 0.371903 0.621903 Ag\n0.371903 0.621903 0.750000 Ag\n0.250000 0.250000 0.250000 Au\n0.000000 0.250000 0.500000 Au\n0.250000 0.500000 0.000000 Au\n0.500000 0.000000 0.250000 Au\n0.500000 0.000000 0.964890 Se\n0.964890 0.500000 0.000000 Se\n0.500000 0.000000 0.535110 Se\n0.000000 0.535110 0.500000 Se\n0.964890 0.964890 0.964890 Se\n0.535110 0.500000 0.000000 Se\n0.535110 0.535110 0.535110 Se\n0.000000 0.964890 0.500000 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Au",
"Se"
],
"chemical_system": "Ag-Au-Se",
"density": 8.647011698989376,
"density_atomic": 0.04604940255840789,
"volume": 521.1794000923032,
"volume_molar": 13.07756545236753,
"formula_full": "Ag12 Au4 Se8",
"formula_reduced": "Ag3AuSe2",
"formula_anonymous": "AB2C3",
"energy": -80.90947557,
"energy_per_atom": -3.3712281487499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.13347557,
"band_gap": 0.0234999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.208000Z",
"spacegroup": 214
},
{
"id": "mp-1194638",
"created_at": "2022-09-04T14:46:29.123235Z",
"structure_string": "Ag12 B20 O36\n1.0\n6.821455 0.000000 0.000000\n0.000000 9.548782 0.000000\n0.000000 0.000000 11.151061\nAg B O\n12 20 36\ndirect\n0.815638 0.729731 0.771098 Ag\n0.684362 0.270269 0.271098 Ag\n0.315638 0.770269 0.228902 Ag\n0.184362 0.229731 0.728902 Ag\n0.564470 0.691145 0.987309 Ag\n0.935530 0.308855 0.487309 Ag\n0.064470 0.808855 0.012691 Ag\n0.435530 0.191145 0.512691 Ag\n0.028106 0.602650 0.574098 Ag\n0.471894 0.397350 0.074098 Ag\n0.528106 0.897350 0.425902 Ag\n0.971894 0.102650 0.925902 Ag\n0.527546 0.965648 0.734397 B\n0.972454 0.034352 0.234397 B\n0.027546 0.534352 0.265603 B\n0.472454 0.465648 0.765603 B\n0.297184 0.764255 0.783583 B\n0.202816 0.235745 0.283583 B\n0.797184 0.735745 0.216417 B\n0.702816 0.264255 0.716417 B\n0.851310 0.026660 0.623737 B\n0.648690 0.973340 0.123737 B\n0.351310 0.473340 0.376263 B\n0.148690 0.526660 0.876263 B\n0.797155 0.426477 0.883096 B\n0.702845 0.573523 0.383096 B\n0.297155 0.073523 0.116904 B\n0.202845 0.926477 0.616904 B\n0.497110 0.573520 0.568490 B\n0.002890 0.426480 0.068490 B\n0.997110 0.926480 0.431510 B\n0.502890 0.073520 0.931510 B\n0.941002 0.532151 0.840634 O\n0.558998 0.467849 0.340634 O\n0.441002 0.967849 0.159366 O\n0.058998 0.032151 0.659366 O\n0.670477 0.606879 0.511126 O\n0.829523 0.393121 0.011126 O\n0.170477 0.893121 0.488874 O\n0.329523 0.106879 0.988874 O\n0.455182 0.847927 0.810644 O\n0.044818 0.152073 0.310644 O\n0.955182 0.652073 0.189356 O\n0.544818 0.347927 0.689356 O\n0.733572 0.938930 0.703011 O\n0.766428 0.061070 0.203011 O\n0.233572 0.561070 0.296989 O\n0.266428 0.438930 0.796989 O\n0.734453 0.826077 0.123139 O\n0.765547 0.173923 0.623139 O\n0.234453 0.673923 0.876861 O\n0.265547 0.326077 0.376861 O\n0.339495 0.523392 0.503883 O\n0.160505 0.476608 0.003883 O\n0.839495 0.976608 0.496117 O\n0.660505 0.023392 0.996117 O\n0.487183 0.594871 0.691163 O\n0.012817 0.405129 0.191163 O\n0.987183 0.905129 0.308837 O\n0.512817 0.094871 0.808837 O\n0.177907 0.793544 0.686853 O\n0.322093 0.206456 0.186853 O\n0.677907 0.706456 0.313147 O\n0.822093 0.293544 0.813147 O\n0.403911 0.979944 0.626020 O\n0.096089 0.020056 0.126020 O\n0.903911 0.520056 0.373980 O\n0.596089 0.479944 0.873980 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 4.770354001578002,
"density_atomic": 0.0936198032723238,
"volume": 726.342051822089,
"volume_molar": 6.432550111735051,
"formula_full": "Ag12 B20 O36",
"formula_reduced": "Ag3B5O9",
"formula_anonymous": "A3B5C9",
"energy": -493.00622664,
"energy_per_atom": -7.250091568235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.27422664,
"band_gap": 1.8021,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.014000Z",
"spacegroup": 19
},
{
"id": "mp-561550",
"created_at": "2022-09-04T14:44:12.422567Z",
"structure_string": "Ag12 B4 O12\n1.0\n5.487920 -4.989531 0.000000\n5.487920 4.989531 0.000000\n0.951517 0.000000 7.355767\nAg B O\n12 4 12\ndirect\n0.874370 0.372016 0.380554 Ag\n0.374370 0.880554 0.872016 Ag\n0.880554 0.872016 0.374370 Ag\n0.627984 0.619446 0.125630 Ag\n0.127984 0.625630 0.119446 Ag\n0.380554 0.874370 0.372016 Ag\n0.619446 0.125630 0.627984 Ag\n0.125630 0.627984 0.619446 Ag\n0.625630 0.119446 0.127984 Ag\n0.872016 0.374370 0.880554 Ag\n0.119446 0.127984 0.625630 Ag\n0.372016 0.380554 0.874370 Ag\n0.624292 0.624292 0.624292 B\n0.375708 0.375708 0.375708 B\n0.124292 0.124292 0.124292 B\n0.875708 0.875708 0.875708 B\n0.130153 0.981809 0.259847 O\n0.981809 0.259847 0.130153 O\n0.630153 0.759847 0.481809 O\n0.369847 0.240153 0.518191 O\n0.018191 0.740153 0.869847 O\n0.240153 0.518191 0.369847 O\n0.759847 0.481809 0.630153 O\n0.740153 0.869847 0.018191 O\n0.518191 0.369847 0.240153 O\n0.869847 0.018191 0.740153 O\n0.481809 0.630153 0.759847 O\n0.259847 0.130153 0.981809 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 6.305465996175103,
"density_atomic": 0.06950764501604749,
"volume": 402.8333860762443,
"volume_molar": 8.663997692066314,
"formula_full": "Ag12 B4 O12",
"formula_reduced": "Ag3BO3",
"formula_anonymous": "AB3C3",
"energy": -153.8440594,
"energy_per_atom": -5.494430692857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.6000594,
"band_gap": 0.8717000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.667000Z",
"spacegroup": 167
},
{
"id": "mp-676581",
"created_at": "2022-09-04T14:40:04.046182Z",
"structure_string": "Ag12 C6 O18\n1.0\n3.446823 0.000000 0.000000\n0.000000 9.231454 0.000000\n0.000000 0.000000 15.895071\nAg C O\n12 6 18\ndirect\n0.000000 0.173071 0.922340 Ag\n0.500000 0.324645 0.071063 Ag\n0.500000 0.348654 0.747833 Ag\n0.000000 0.673071 0.077660 Ag\n0.000000 0.669040 0.419623 Ag\n0.000000 0.657096 0.748979 Ag\n0.500000 0.824645 0.928937 Ag\n0.500000 0.819766 0.578751 Ag\n0.500000 0.848654 0.252167 Ag\n0.000000 0.169040 0.580377 Ag\n0.000000 0.157096 0.251021 Ag\n0.500000 0.319766 0.421249 Ag\n0.000000 0.000837 0.083686 C\n0.500000 0.000549 0.750775 C\n0.000000 0.498487 0.582406 C\n0.500000 0.500549 0.249225 C\n0.000000 0.500837 0.916314 C\n0.000000 0.998487 0.417594 C\n0.500000 0.611257 0.198373 O\n0.000000 0.889120 0.133151 O\n0.000000 0.981513 0.002055 O\n0.500000 0.111257 0.801627 O\n0.000000 0.130487 0.114264 O\n0.500000 0.368857 0.216638 O\n0.000000 0.389120 0.866849 O\n0.000000 0.389132 0.633959 O\n0.000000 0.481513 0.997945 O\n0.000000 0.476662 0.502121 O\n0.500000 0.517203 0.329836 O\n0.000000 0.630654 0.611997 O\n0.000000 0.630487 0.885736 O\n0.500000 0.868857 0.783362 O\n0.000000 0.889132 0.366041 O\n0.000000 0.976662 0.497879 O\n0.500000 0.017203 0.670164 O\n0.000000 0.130654 0.388003 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 5.431964240271561,
"density_atomic": 0.07117884497651938,
"volume": 505.76825195570046,
"volume_molar": 8.460576681156594,
"formula_full": "Ag12 C6 O18",
"formula_reduced": "Ag2CO3",
"formula_anonymous": "AB2C3",
"energy": -216.71835471,
"energy_per_atom": -6.0199542975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.35235471,
"band_gap": 0.4907999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.171000Z",
"spacegroup": 26
},
{
"id": "mp-560717",
"created_at": "2022-09-04T14:39:09.496019Z",
"structure_string": "Ag12 C6 O18\n1.0\n4.690893 -8.124864 0.000000\n4.690893 8.124864 0.000000\n0.000000 0.000000 6.542503\nAg C O\n12 6 18\ndirect\n0.025048 0.677680 0.498336 Ag\n0.974952 0.652632 0.998336 Ag\n0.322320 0.347368 0.498336 Ag\n0.308823 0.972800 0.278403 Ag\n0.027200 0.336023 0.278403 Ag\n0.663977 0.691177 0.278403 Ag\n0.691177 0.663977 0.778403 Ag\n0.652632 0.974952 0.498336 Ag\n0.972800 0.308823 0.778403 Ag\n0.336023 0.027200 0.778403 Ag\n0.347368 0.322320 0.998336 Ag\n0.677680 0.025048 0.998336 Ag\n0.000000 0.000000 0.883747 C\n0.333333 0.666667 0.719974 C\n0.666667 0.333333 0.219974 C\n0.000000 0.000000 0.383747 C\n0.666667 0.333333 0.713571 C\n0.333333 0.666667 0.213571 C\n0.920049 0.840251 0.383578 O\n0.423994 0.826189 0.214104 O\n0.402195 0.576006 0.214104 O\n0.730370 0.237679 0.222181 O\n0.576006 0.402195 0.714104 O\n0.840251 0.920049 0.883578 O\n0.762321 0.492691 0.222181 O\n0.920202 0.079951 0.383578 O\n0.079798 0.159749 0.883578 O\n0.597805 0.173811 0.714104 O\n0.173811 0.597805 0.214104 O\n0.826189 0.423994 0.714104 O\n0.079951 0.920202 0.883578 O\n0.507309 0.269630 0.222181 O\n0.269630 0.507309 0.722181 O\n0.159749 0.079798 0.383578 O\n0.237679 0.730370 0.722181 O\n0.492691 0.762321 0.722181 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 5.508874943164984,
"density_atomic": 0.07218665996869106,
"volume": 498.70710205478395,
"volume_molar": 8.342456573848873,
"formula_full": "Ag12 C6 O18",
"formula_reduced": "Ag2CO3",
"formula_anonymous": "AB2C3",
"energy": -216.82329802,
"energy_per_atom": -6.022869389444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.45729802,
"band_gap": 0.7489999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.421000Z",
"spacegroup": 159
},
{
"id": "mp-1178578",
"created_at": "2022-09-04T14:45:36.304371Z",
"structure_string": "Ag12 C6 O18\n1.0\n-3.397523 4.588752 7.948805\n3.397523 -4.588752 7.948805\n3.397523 4.588752 -7.948805\nAg C O\n12 6 18\ndirect\n0.576328 0.663475 0.913352 Ag\n0.576328 0.162975 0.412853 Ag\n0.878373 0.567708 0.810665 Ag\n0.885219 0.064145 0.321074 Ag\n0.621657 0.253455 0.868202 Ag\n0.614748 0.746545 0.368202 Ag\n0.249878 0.837025 0.413352 Ag\n0.249878 0.336525 0.912853 Ag\n0.923682 0.000000 0.923682 Ag\n0.923682 0.500000 0.423682 Ag\n0.242957 0.432292 0.310665 Ag\n0.256929 0.935855 0.821074 Ag\n0.583353 0.332980 0.249509 C\n0.583353 0.833844 0.750372 C\n0.916529 0.166156 0.749509 C\n0.916529 0.667020 0.250372 C\n0.250085 0.250032 0.500053 C\n0.250021 0.749968 0.000053 C\n0.322309 0.204239 0.618070 O\n0.529268 0.384818 0.140789 O\n0.529268 0.888479 0.644450 O\n0.476858 0.751284 0.721895 O\n0.476858 0.254963 0.225574 O\n0.341707 0.331935 0.509772 O\n0.413832 0.795761 0.118070 O\n0.743906 0.358945 0.381996 O\n0.743906 0.861911 0.884962 O\n0.086287 0.213937 0.372351 O\n0.755971 0.615182 0.144450 O\n0.755971 0.111521 0.640789 O\n0.970611 0.745037 0.221895 O\n0.970611 0.248716 0.725574 O\n0.177837 0.668065 0.009772 O\n0.023051 0.641055 0.384962 O\n0.023051 0.138089 0.881996 O\n0.158414 0.786063 0.872351 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 5.542295022453813,
"density_atomic": 0.0726245867549476,
"volume": 495.6998946028079,
"volume_molar": 8.292151500042426,
"formula_full": "Ag12 C6 O18",
"formula_reduced": "Ag2CO3",
"formula_anonymous": "AB2C3",
"energy": -216.79807704,
"energy_per_atom": -6.0221688066666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.43207704,
"band_gap": 0.4499999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.688000Z",
"spacegroup": 46
},
{
"id": "mp-558786",
"created_at": "2022-09-04T14:42:02.682907Z",
"structure_string": "Ag12 Ge2 S2 O16\n1.0\n-3.561753 3.561753 9.266839\n3.561753 -3.561753 9.266839\n3.561753 3.561753 -9.266839\nAg Ge S O\n12 2 2 16\ndirect\n0.375000 0.417961 0.542961 Ag\n0.486090 0.986090 0.500000 Ag\n0.875000 0.832039 0.457039 Ag\n0.263910 0.263910 0.000000 Ag\n0.582039 0.125000 0.957039 Ag\n0.875000 0.417961 0.042961 Ag\n0.167961 0.625000 0.042961 Ag\n0.582039 0.625000 0.457039 Ag\n0.167961 0.125000 0.542961 Ag\n0.375000 0.832039 0.957039 Ag\n0.013910 0.513910 0.500000 Ag\n0.736090 0.736090 0.000000 Ag\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.953454 0.781436 0.827981 O\n0.652255 0.445398 0.206857 O\n0.874527 0.046546 0.827981 O\n0.554602 0.761459 0.206857 O\n0.875473 0.203454 0.672019 O\n0.195398 0.488541 0.293143 O\n0.195398 0.902255 0.706857 O\n0.511459 0.804602 0.706857 O\n0.218564 0.046546 0.172019 O\n0.238541 0.445398 0.793143 O\n0.531436 0.203454 0.327981 O\n0.554602 0.347745 0.793143 O\n0.796546 0.468564 0.672019 O\n0.953454 0.125473 0.172019 O\n0.097745 0.804602 0.293143 O\n0.796546 0.124527 0.327981 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 6.214380537691588,
"density_atomic": 0.0680504140032892,
"volume": 470.2396079244027,
"volume_molar": 8.84952846827489,
"formula_full": "Ag12 Ge2 S2 O16",
"formula_reduced": "Ag6GeSO8",
"formula_anonymous": "ABC6D8",
"energy": -165.48249499,
"energy_per_atom": -5.1713279684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.49049499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.995000Z",
"spacegroup": 141
}
]
}