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=-structure_string&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=12172",
"results": [
{
"id": "mp-776370",
"created_at": "2022-09-04T14:39:12.970862Z",
"structure_string": "Ag12 Ir4 O16\n1.0\n7.421629 0.000000 0.000000\n0.000000 7.421629 0.000000\n0.000000 0.000000 8.268714\nAg Ir O\n12 4 16\ndirect\n0.000000 0.179288 0.000000 Ag\n0.000000 0.756352 0.000000 Ag\n0.000000 0.243648 0.500000 Ag\n0.000000 0.820712 0.500000 Ag\n0.199509 0.500000 0.250000 Ag\n0.179288 0.000000 0.750000 Ag\n0.243648 0.000000 0.250000 Ag\n0.500000 0.199509 0.500000 Ag\n0.500000 0.800491 0.000000 Ag\n0.756352 0.000000 0.750000 Ag\n0.820712 0.000000 0.250000 Ag\n0.800491 0.500000 0.750000 Ag\n0.278544 0.500000 0.750000 Ir\n0.500000 0.278544 0.000000 Ir\n0.500000 0.721456 0.500000 Ir\n0.721456 0.500000 0.250000 Ir\n0.089042 0.316551 0.741991 O\n0.089042 0.683449 0.758009 O\n0.312055 0.473810 0.987408 O\n0.312055 0.526190 0.512592 O\n0.316551 0.089042 0.008009 O\n0.316551 0.910958 0.491991 O\n0.473810 0.312055 0.762592 O\n0.473810 0.687945 0.737408 O\n0.526190 0.312055 0.237408 O\n0.526190 0.687945 0.262592 O\n0.683449 0.910958 0.508009 O\n0.683449 0.089042 0.991991 O\n0.687945 0.473810 0.012592 O\n0.687945 0.526190 0.487408 O\n0.910958 0.316551 0.258009 O\n0.910958 0.683449 0.241991 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ag",
"Ir",
"O"
],
"chemical_system": "Ag-Ir-O",
"density": 8.456004964274848,
"density_atomic": 0.07026087053304877,
"volume": 455.44553828077153,
"volume_molar": 8.571116062627421,
"formula_full": "Ag12 Ir4 O16",
"formula_reduced": "Ag3IrO4",
"formula_anonymous": "AB3C4",
"energy": -168.81618021999998,
"energy_per_atom": -5.275505631874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.82418022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6313663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.763000Z",
"spacegroup": 91
},
{
"id": "mp-653562",
"created_at": "2022-09-04T14:47:00.168982Z",
"structure_string": "Ag12 I4 N8 O24\n1.0\n7.614173 0.000000 0.000000\n0.000000 8.956374 0.000000\n0.000000 0.000000 12.098837\nAg I N O\n12 4 8 24\ndirect\n0.308156 0.748412 0.679455 Ag\n0.809730 0.257377 0.156499 Ag\n0.691844 0.248412 0.820545 Ag\n0.690270 0.742623 0.656499 Ag\n0.157462 0.266697 0.550561 Ag\n0.191844 0.251588 0.179455 Ag\n0.342538 0.733303 0.050561 Ag\n0.808156 0.751588 0.320545 Ag\n0.309730 0.242623 0.843501 Ag\n0.842538 0.766697 0.949439 Ag\n0.657462 0.233303 0.449439 Ag\n0.190270 0.757377 0.343501 Ag\n0.515861 0.867103 0.851172 I\n0.015861 0.632897 0.148828 I\n0.984139 0.132897 0.351172 I\n0.484139 0.367103 0.648828 I\n0.000718 0.478725 0.519697 N\n0.499282 0.521275 0.019697 N\n0.997105 0.486955 0.828612 N\n0.999282 0.978725 0.980303 N\n0.500718 0.021275 0.480303 N\n0.497105 0.013045 0.171388 N\n0.002895 0.986955 0.671388 N\n0.502895 0.513045 0.328612 N\n0.344174 0.957838 0.153970 O\n0.572020 0.467282 0.101709 O\n0.511983 0.472297 0.924664 O\n0.366824 0.436147 0.341024 O\n0.241593 0.284741 0.011507 O\n0.427980 0.967282 0.398291 O\n0.655826 0.457838 0.346030 O\n0.994814 0.849645 0.700649 O\n0.741593 0.215259 0.988493 O\n0.011983 0.027703 0.075336 O\n0.155826 0.042162 0.653970 O\n0.488017 0.972297 0.575336 O\n0.072020 0.032718 0.898291 O\n0.927980 0.532718 0.601709 O\n0.005186 0.349645 0.799351 O\n0.866824 0.063853 0.658976 O\n0.258407 0.715259 0.511507 O\n0.633176 0.936147 0.158976 O\n0.844174 0.542162 0.846030 O\n0.505186 0.150355 0.200649 O\n0.988017 0.527703 0.424664 O\n0.494814 0.650355 0.299351 O\n0.758407 0.784741 0.488493 O\n0.133176 0.563853 0.841024 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"I",
"N",
"O"
],
"chemical_system": "Ag-I-N-O",
"density": 4.625032618210293,
"density_atomic": 0.05817583841466301,
"volume": 825.0847999450881,
"volume_molar": 10.351618342095337,
"formula_full": "Ag12 I4 N8 O24",
"formula_reduced": "Ag3I(NO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -245.38755712,
"energy_per_atom": -5.112240773333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.38355712,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0085156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.621000Z",
"spacegroup": 19
},
{
"id": "mp-1229218",
"created_at": "2022-09-04T14:46:16.519333Z",
"structure_string": "Ag12 Hg2 P40 I4\n1.0\n28.087919 0.000000 0.000000\n0.000000 6.795428 0.000000\n0.000000 3.040974 6.805778\nAg Hg P I\n12 2 40 4\ndirect\n0.154429 0.096746 0.979389 Ag\n0.654429 0.903254 0.020611 Ag\n0.845729 0.903353 0.019021 Ag\n0.345729 0.096647 0.980979 Ag\n0.070723 0.160208 0.432523 Ag\n0.570723 0.839792 0.567477 Ag\n0.929887 0.842248 0.570764 Ag\n0.429887 0.157752 0.429236 Ag\n0.249978 0.847031 0.578217 Ag\n0.749978 0.152969 0.421783 Ag\n0.009211 0.145173 0.977327 Ag\n0.509211 0.854827 0.022673 Ag\n0.250082 0.476202 0.168145 Hg\n0.750082 0.523798 0.831855 Hg\n0.168383 0.719704 0.719623 P\n0.668383 0.280296 0.280377 P\n0.831502 0.277868 0.281263 P\n0.331502 0.722132 0.718737 P\n0.935560 0.292265 0.092826 P\n0.435560 0.707735 0.907174 P\n0.062485 0.711523 0.911966 P\n0.562485 0.288477 0.088034 P\n0.169911 0.445768 0.018553 P\n0.669911 0.554232 0.981447 P\n0.830288 0.552870 0.981351 P\n0.330288 0.447130 0.018649 P\n0.993041 0.351713 0.465530 P\n0.493041 0.648287 0.534470 P\n0.006096 0.649950 0.525878 P\n0.506096 0.350050 0.474122 P\n0.117158 0.950314 0.748489 P\n0.617158 0.049686 0.251511 P\n0.882387 0.045270 0.255019 P\n0.382387 0.954730 0.744981 P\n0.105830 0.498502 0.167032 P\n0.605830 0.501498 0.832968 P\n0.894073 0.500802 0.831218 P\n0.394073 0.499198 0.168782 P\n0.129086 0.519008 0.596334 P\n0.629086 0.480992 0.403666 P\n0.871465 0.475641 0.405183 P\n0.371465 0.524359 0.594817 P\n0.046996 0.891596 0.290584 P\n0.546996 0.108404 0.709416 P\n0.955800 0.109906 0.714009 P\n0.455800 0.890094 0.285991 P\n0.059306 0.487751 0.761137 P\n0.559306 0.512249 0.238863 P\n0.939937 0.523180 0.233955 P\n0.439937 0.476820 0.766045 P\n0.117134 0.757651 0.284522 P\n0.617134 0.242349 0.715478 P\n0.884121 0.239128 0.716362 P\n0.384121 0.760872 0.283638 P\n0.249976 0.268980 0.591054 I\n0.749976 0.731020 0.408946 I\n0.250077 0.926588 0.164337 I\n0.750077 0.073412 0.835663 I\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"I"
],
"chemical_system": "Ag-Hg-I-P",
"density": 4.400143558373095,
"density_atomic": 0.04464921580816912,
"volume": 1299.0149759671297,
"volume_molar": 13.487674197624262,
"formula_full": "Ag12 Hg2 P40 I4",
"formula_reduced": "Ag6Hg(P10I)2",
"formula_anonymous": "AB2C6D20",
"energy": -261.9927227,
"energy_per_atom": -4.517115908620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.4767227,
"band_gap": 1.0085000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.280000Z",
"spacegroup": 4
},
{
"id": "mp-1229209",
"created_at": "2022-09-04T14:43:52.807400Z",
"structure_string": "Ag12 Hg2 Ge2 Se12\n1.0\n7.793247 0.000000 0.000000\n0.000000 8.248364 0.000000\n0.000000 0.000000 11.111678\nAg Hg Ge Se\n12 2 2 12\ndirect\n0.403455 0.000000 0.025438 Ag\n0.596545 0.500000 0.525438 Ag\n0.912684 0.215272 0.836570 Ag\n0.912684 0.784728 0.836570 Ag\n0.087316 0.284728 0.336570 Ag\n0.087316 0.715272 0.336570 Ag\n0.469807 0.244330 0.284286 Ag\n0.469807 0.755670 0.284286 Ag\n0.530193 0.255670 0.784286 Ag\n0.530193 0.744330 0.784286 Ag\n0.242640 0.000000 0.491176 Ag\n0.757360 0.500000 0.991176 Ag\n0.949017 0.000000 0.149410 Hg\n0.050983 0.500000 0.649410 Hg\n0.753124 0.000000 0.528572 Ge\n0.246876 0.500000 0.028572 Ge\n0.737430 0.000000 0.978595 Se\n0.262570 0.500000 0.478595 Se\n0.498294 0.000000 0.646209 Se\n0.501706 0.500000 0.146209 Se\n0.243609 0.259016 0.908481 Se\n0.243609 0.740984 0.908481 Se\n0.756391 0.240984 0.408481 Se\n0.756391 0.759016 0.408481 Se\n0.995785 0.000000 0.656327 Se\n0.004215 0.500000 0.156327 Se\n0.249169 0.000000 0.253898 Se\n0.750831 0.500000 0.753898 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"Ge",
"Se"
],
"chemical_system": "Ag-Ge-Hg-Se",
"density": 6.4824326826422105,
"density_atomic": 0.039200546761051905,
"volume": 714.2757515775183,
"volume_molar": 15.36238970519503,
"formula_full": "Ag12 Hg2 Ge2 Se12",
"formula_reduced": "Ag6HgGeSe6",
"formula_anonymous": "ABC6D6",
"energy": -95.28578632,
"energy_per_atom": -3.403063797142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.62178632,
"band_gap": 0.0112,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.082000Z",
"spacegroup": 31
},
{
"id": "mp-695941",
"created_at": "2022-09-04T14:47:57.419903Z",
"structure_string": "Ag12 H52 Se4 N16 O20\n1.0\n6.538219 0.000000 0.000000\n0.000000 11.898146 0.000000\n0.000000 0.000000 14.746101\nAg H Se N O\n12 52 4 16 20\ndirect\n0.719557 0.553046 0.612863 Ag\n0.219557 0.946954 0.387137 Ag\n0.280443 0.053046 0.887137 Ag\n0.780443 0.446954 0.112863 Ag\n0.937759 0.751214 0.498803 Ag\n0.437759 0.748786 0.501197 Ag\n0.062241 0.251214 0.001197 Ag\n0.562241 0.248786 0.998803 Ag\n0.227466 0.542690 0.600005 Ag\n0.727466 0.957310 0.399995 Ag\n0.772534 0.042690 0.899995 Ag\n0.272534 0.457310 0.100005 Ag\n0.716483 0.716660 0.874104 H\n0.216483 0.783340 0.125896 H\n0.283517 0.216660 0.625896 H\n0.783517 0.283340 0.374104 H\n0.805871 0.609743 0.918654 H\n0.305871 0.890257 0.081346 H\n0.194129 0.109743 0.581346 H\n0.694129 0.390257 0.418654 H\n0.090833 0.921609 0.643878 H\n0.590833 0.578391 0.356122 H\n0.909167 0.421609 0.856122 H\n0.409167 0.078391 0.143878 H\n0.323346 0.951285 0.627897 H\n0.823346 0.548715 0.372103 H\n0.676654 0.451285 0.872103 H\n0.176654 0.048715 0.127897 H\n0.341015 0.664158 0.743735 H\n0.841015 0.835842 0.256265 H\n0.658985 0.164158 0.756265 H\n0.158985 0.335842 0.243735 H\n0.168908 0.569945 0.776004 H\n0.668908 0.930055 0.223996 H\n0.831092 0.069945 0.723996 H\n0.331092 0.430055 0.276004 H\n0.092784 0.690580 0.727571 H\n0.592784 0.809420 0.272429 H\n0.907216 0.190580 0.772429 H\n0.407216 0.309420 0.227571 H\n0.213666 0.345467 0.505944 H\n0.713666 0.154533 0.494056 H\n0.786334 0.845467 0.994056 H\n0.286334 0.654533 0.005944 H\n0.387749 0.427848 0.459412 H\n0.887749 0.072152 0.540588 H\n0.612251 0.927848 0.040588 H\n0.112251 0.572152 0.959412 H\n0.146435 0.452555 0.437258 H\n0.646435 0.047445 0.562742 H\n0.853565 0.952555 0.062742 H\n0.353565 0.547445 0.937258 H\n0.890204 0.367072 0.677500 H\n0.390204 0.132928 0.322500 H\n0.109796 0.867072 0.822500 H\n0.609796 0.632928 0.177500 H\n0.806242 0.340624 0.572551 H\n0.306242 0.159376 0.427449 H\n0.193758 0.840624 0.927449 H\n0.693758 0.659376 0.072551 H\n0.643124 0.338783 0.659245 H\n0.143124 0.161217 0.340755 H\n0.356876 0.838783 0.840755 H\n0.856876 0.661217 0.159245 H\n0.692328 0.817222 0.687322 Se\n0.192328 0.682778 0.312678 Se\n0.307672 0.317222 0.812678 Se\n0.807672 0.182778 0.187322 Se\n0.689094 0.727523 0.590140 N\n0.189094 0.772477 0.409860 N\n0.310906 0.227523 0.909860 N\n0.810906 0.272477 0.090140 N\n0.201935 0.628324 0.727304 N\n0.701935 0.871676 0.272696 N\n0.798065 0.128324 0.772696 N\n0.298065 0.371676 0.227304 N\n0.244803 0.427000 0.487627 N\n0.744803 0.073000 0.512373 N\n0.755197 0.927000 0.012373 N\n0.255197 0.573000 0.987627 N\n0.771088 0.378414 0.632748 N\n0.271088 0.121586 0.367252 N\n0.228912 0.878414 0.867252 N\n0.728912 0.621586 0.132748 N\n0.573720 0.755425 0.775807 O\n0.073720 0.744575 0.224193 O\n0.426280 0.255425 0.724193 O\n0.926280 0.244575 0.275807 O\n0.937679 0.841026 0.718500 O\n0.437679 0.658974 0.281500 O\n0.062321 0.341026 0.781500 O\n0.562321 0.158974 0.218500 O\n0.580852 0.941766 0.666115 O\n0.080852 0.558234 0.333885 O\n0.419148 0.441766 0.833885 O\n0.919148 0.058234 0.166115 O\n0.783295 0.690897 0.930702 O\n0.283295 0.809103 0.069298 O\n0.216705 0.190897 0.569298 O\n0.716705 0.309103 0.430702 O\n0.183277 0.965864 0.604116 O\n0.683277 0.534136 0.395884 O\n0.816723 0.465864 0.895884 O\n0.316723 0.034136 0.104116 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Ag",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-Se",
"density": 3.1944016001610094,
"density_atomic": 0.09066034721652222,
"volume": 1147.138778893257,
"volume_molar": 6.642529997836261,
"formula_full": "Ag12 H52 Se4 N16 O20",
"formula_reduced": "Ag3H13SeN4O5",
"formula_anonymous": "AB3C4D5E13",
"energy": -523.54522672,
"energy_per_atom": -5.034088718461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.02922672,
"band_gap": 1.9349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.640000Z",
"spacegroup": 19
},
{
"id": "mp-1215046",
"created_at": "2022-09-04T14:41:55.963165Z",
"structure_string": "Ag12 H4 S4 N12 O8\n1.0\n7.102065 0.000000 0.000000\n0.000000 9.027617 0.000000\n0.000000 0.000000 11.375183\nAg H S N O\n12 4 4 12 8\ndirect\n0.008504 0.050194 0.119837 Ag\n0.991496 0.949806 0.880163 Ag\n0.508504 0.949806 0.880163 Ag\n0.491496 0.949806 0.619837 Ag\n0.491496 0.050194 0.119837 Ag\n0.508504 0.050194 0.380163 Ag\n0.991496 0.050194 0.380163 Ag\n0.008504 0.949806 0.619837 Ag\n0.250000 0.276597 0.248739 Ag\n0.750000 0.723402 0.751261 Ag\n0.250000 0.723402 0.748739 Ag\n0.750000 0.276597 0.251261 Ag\n0.250000 0.862932 0.219942 H\n0.750000 0.137068 0.780058 H\n0.250000 0.137068 0.719942 H\n0.750000 0.862932 0.280058 H\n0.250000 0.237601 0.543883 S\n0.750000 0.762399 0.456117 S\n0.250000 0.762399 0.043883 S\n0.750000 0.237601 0.956117 S\n0.250000 0.161019 0.414838 N\n0.750000 0.838981 0.585162 N\n0.250000 0.838981 0.914838 N\n0.750000 0.161019 0.085162 N\n0.250000 0.086982 0.638345 N\n0.750000 0.913018 0.361655 N\n0.250000 0.913018 0.138345 N\n0.750000 0.086982 0.861655 N\n0.250000 0.351592 0.081731 N\n0.750000 0.648408 0.918269 N\n0.250000 0.648408 0.581731 N\n0.750000 0.351592 0.418269 N\n0.074579 0.314378 0.566592 O\n0.925421 0.685622 0.433408 O\n0.574579 0.685622 0.433408 O\n0.425421 0.685622 0.066592 O\n0.425421 0.314378 0.566592 O\n0.574579 0.314378 0.933408 O\n0.925421 0.314378 0.933408 O\n0.074579 0.685622 0.066592 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 3.9225113616947787,
"density_atomic": 0.05484585746979579,
"volume": 729.3167040378288,
"volume_molar": 10.980119625837663,
"formula_full": "Ag12 H4 S4 N12 O8",
"formula_reduced": "Ag3HSN3O2",
"formula_anonymous": "ABC2D3E3",
"energy": -197.04170823,
"energy_per_atom": -4.9260427057500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.21370823,
"band_gap": 0.2029,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.8315118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.900000Z",
"spacegroup": 57
},
{
"id": "mp-1196546",
"created_at": "2022-09-04T14:44:20.086450Z",
"structure_string": "Ag12 Ge6 S36 O126\n1.0\n0.000009 0.000003 -10.697717\n-8.286816 -14.353257 0.000012\n-8.286840 14.353271 0.000003\nAg Ge S O\n12 6 36 126\ndirect\n0.061653 0.637193 0.997602 Ag\n0.061652 0.002399 0.639590 Ag\n0.061650 0.360408 0.362808 Ag\n0.938347 0.362807 0.002398 Ag\n0.938348 0.997601 0.360410 Ag\n0.938350 0.639592 0.637192 Ag\n0.576031 0.696171 0.011844 Ag\n0.576031 0.988158 0.684326 Ag\n0.576031 0.315670 0.303829 Ag\n0.423969 0.303829 0.988156 Ag\n0.423969 0.011842 0.315674 Ag\n0.423969 0.684330 0.696171 Ag\n0.243612 0.000001 0.000001 Ge\n0.756388 0.999999 0.999999 Ge\n0.722245 0.666680 0.333340 Ge\n0.277755 0.333320 0.666660 Ge\n0.226318 0.666683 0.333342 Ge\n0.773682 0.333317 0.666658 Ge\n0.155770 0.007455 0.181912 S\n0.155770 0.818089 0.825544 S\n0.155769 0.174458 0.992546 S\n0.844230 0.992545 0.818088 S\n0.844230 0.181911 0.174456 S\n0.844231 0.825542 0.007454 S\n0.645658 0.494767 0.145717 S\n0.645659 0.854286 0.349052 S\n0.645660 0.650945 0.505232 S\n0.354342 0.505233 0.854283 S\n0.354341 0.145714 0.650948 S\n0.354340 0.349055 0.494768 S\n0.332298 0.795330 0.943053 S\n0.332297 0.056947 0.852276 S\n0.332298 0.147723 0.204670 S\n0.667702 0.204670 0.056947 S\n0.667703 0.943053 0.147724 S\n0.667702 0.852277 0.795330 S\n0.331659 0.670432 0.159340 S\n0.331657 0.840660 0.511099 S\n0.331658 0.488906 0.329564 S\n0.668341 0.329568 0.840660 S\n0.668343 0.159340 0.488901 S\n0.668342 0.511094 0.670436 S\n0.862971 0.540455 0.801231 S\n0.862967 0.198768 0.739227 S\n0.862972 0.260776 0.459543 S\n0.137029 0.459545 0.198769 S\n0.137033 0.801232 0.260773 S\n0.137028 0.739224 0.540457 S\n0.815029 0.622309 0.132034 S\n0.815029 0.867966 0.490277 S\n0.815031 0.509725 0.377688 S\n0.184971 0.377691 0.867966 S\n0.184971 0.132034 0.509723 S\n0.184969 0.490275 0.622312 S\n0.136230 0.977949 0.079257 O\n0.136230 0.920743 0.898693 O\n0.136231 0.101309 0.022052 O\n0.863770 0.022051 0.920743 O\n0.863770 0.079257 0.101307 O\n0.863769 0.898691 0.977948 O\n0.617349 0.567471 0.247534 O\n0.617344 0.752467 0.319936 O\n0.617345 0.680063 0.432529 O\n0.382651 0.432529 0.752466 O\n0.382656 0.247533 0.680064 O\n0.382655 0.319937 0.567471 O\n0.352335 0.898443 0.975758 O\n0.352335 0.024242 0.922685 O\n0.352336 0.077314 0.101556 O\n0.647665 0.101557 0.024242 O\n0.647665 0.975758 0.077315 O\n0.647664 0.922686 0.898444 O\n0.037133 0.010170 0.222853 O\n0.037133 0.777148 0.787318 O\n0.037133 0.212683 0.989830 O\n0.962867 0.989830 0.777147 O\n0.962867 0.222852 0.212682 O\n0.962867 0.787317 0.010170 O\n0.334505 0.637024 0.230236 O\n0.334509 0.769768 0.406790 O\n0.334504 0.593211 0.362976 O\n0.665495 0.362976 0.769764 O\n0.665491 0.230232 0.593210 O\n0.665496 0.406789 0.637024 O\n0.426775 0.741579 0.874851 O\n0.426775 0.125150 0.866727 O\n0.426775 0.133271 0.258421 O\n0.573225 0.258421 0.125149 O\n0.573225 0.874850 0.133272 O\n0.573225 0.866729 0.741579 O\n0.259874 0.959702 0.194728 O\n0.259874 0.805272 0.764974 O\n0.259874 0.235028 0.040299 O\n0.740126 0.040298 0.805272 O\n0.740126 0.194727 0.235026 O\n0.740126 0.764972 0.959701 O\n0.716619 0.556602 0.779071 O\n0.716622 0.220929 0.777528 O\n0.716619 0.222470 0.443401 O\n0.283381 0.443398 0.220929 O\n0.283378 0.779071 0.222472 O\n0.283381 0.777530 0.556599 O\n0.830781 0.652814 0.234841 O\n0.830783 0.765159 0.417975 O\n0.830777 0.582026 0.347182 O\n0.169219 0.347186 0.765159 O\n0.169217 0.234841 0.582025 O\n0.169223 0.417974 0.652818 O\n0.683899 0.560385 0.101425 O\n0.683898 0.898571 0.458958 O\n0.683897 0.541041 0.439616 O\n0.316101 0.439615 0.898575 O\n0.316102 0.101429 0.541042 O\n0.316103 0.458959 0.560384 O\n0.194728 0.772259 0.890087 O\n0.194727 0.109912 0.882171 O\n0.194727 0.117828 0.227740 O\n0.805272 0.227741 0.109913 O\n0.805273 0.890088 0.117829 O\n0.805273 0.882172 0.772260 O\n0.529167 0.453943 0.100639 O\n0.529165 0.899356 0.353303 O\n0.529167 0.646697 0.546055 O\n0.470833 0.546057 0.899361 O\n0.470835 0.100644 0.646697 O\n0.470833 0.353303 0.453945 O\n0.242143 0.619690 0.086644 O\n0.242143 0.913354 0.533044 O\n0.242145 0.466953 0.380309 O\n0.757857 0.380310 0.913356 O\n0.757857 0.086646 0.466956 O\n0.757855 0.533047 0.619691 O\n0.751511 0.437241 0.135377 O\n0.751511 0.864620 0.301864 O\n0.751510 0.698137 0.562757 O\n0.248489 0.562759 0.864623 O\n0.248489 0.135380 0.698136 O\n0.248490 0.301863 0.437243 O\n0.883074 0.436573 0.734601 O\n0.883082 0.265396 0.701973 O\n0.883080 0.298028 0.563424 O\n0.116926 0.563427 0.265399 O\n0.116918 0.734604 0.298027 O\n0.116920 0.701972 0.436576 O\n0.457415 0.680542 0.135780 O\n0.457416 0.864218 0.544760 O\n0.457414 0.455236 0.319458 O\n0.542585 0.319458 0.864220 O\n0.542584 0.135782 0.455240 O\n0.542586 0.544764 0.680542 O\n0.310621 0.776126 0.016897 O\n0.310621 0.983103 0.759229 O\n0.310621 0.240771 0.223874 O\n0.689380 0.223874 0.983103 O\n0.689379 0.016897 0.240771 O\n0.689379 0.759229 0.776126 O\n0.917855 0.562171 0.081036 O\n0.917854 0.918960 0.481133 O\n0.917855 0.518864 0.437827 O\n0.082145 0.437829 0.918964 O\n0.082146 0.081040 0.518867 O\n0.082145 0.481136 0.562173 O\n0.944893 0.593662 0.777171 O\n0.944895 0.222832 0.816491 O\n0.944896 0.183509 0.406341 O\n0.055107 0.406338 0.222829 O\n0.055105 0.777168 0.183509 O\n0.055104 0.816491 0.593659 O\n0.781877 0.695638 0.114088 O\n0.781876 0.885909 0.581549 O\n0.781876 0.418449 0.304362 O\n0.218123 0.304362 0.885912 O\n0.218124 0.114091 0.418451 O\n0.218124 0.581551 0.695638 O\n0.856488 0.563481 0.896978 O\n0.856489 0.103024 0.666501 O\n0.856488 0.333499 0.436521 O\n0.143512 0.436519 0.103022 O\n0.143511 0.896976 0.333499 O\n0.143512 0.666501 0.563479 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 3.1976535878254793,
"density_atomic": 0.07073142487096638,
"volume": 2544.8377482621,
"volume_molar": 8.514095072997673,
"formula_full": "Ag12 Ge6 S36 O126",
"formula_reduced": "Ag2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1122.23338543,
"energy_per_atom": -6.234629919055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.67138543,
"band_gap": 2.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.300000Z",
"spacegroup": 147
},
{
"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
},
{
"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-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-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-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
}
]
}