HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=12151",
"results": [
{
"id": "mp-14206",
"created_at": "2022-09-04T14:47:19.812692Z",
"structure_string": "K3 Ag3 As2\n1.0\n7.387329 -3.050390 0.000000\n7.387329 3.050390 0.000000\n6.127756 0.000000 5.131093\nK Ag As\n3 3 2\ndirect\n0.091200 0.091200 0.091200 K\n0.908800 0.908800 0.908800 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.754348 0.754348 0.754348 As\n0.245652 0.245652 0.245652 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Ag",
"As"
],
"chemical_system": "Ag-As-K",
"density": 4.24194242462473,
"density_atomic": 0.03459451891421943,
"volume": 231.25050589189578,
"volume_molar": 17.407788716277572,
"formula_full": "K3 Ag3 As2",
"formula_reduced": "K3Ag3As2",
"formula_anonymous": "A2B3C3",
"energy": -24.05641887,
"energy_per_atom": -3.00705235875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.05641887,
"band_gap": 1.2533,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.869000Z",
"spacegroup": 166
},
{
"id": "mp-7642",
"created_at": "2022-09-04T14:41:14.266081Z",
"structure_string": "K4 Ag2 As2\n1.0\n3.986493 -5.065121 0.000000\n3.986493 5.065121 0.000000\n0.000000 0.000000 6.133668\nK Ag As\n4 2 2\ndirect\n0.029444 0.684099 0.250000 K\n0.970556 0.315901 0.750000 K\n0.684099 0.029444 0.250000 K\n0.315901 0.970556 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.759073 0.759073 0.750000 As\n0.240927 0.240927 0.250000 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Ag",
"As"
],
"chemical_system": "Ag-As-K",
"density": 3.4991767400271727,
"density_atomic": 0.03229675550885989,
"volume": 247.70289999580234,
"volume_molar": 18.646271630436562,
"formula_full": "K4 Ag2 As2",
"formula_reduced": "K2AgAs",
"formula_anonymous": "ABC2",
"energy": -22.62423002,
"energy_per_atom": -2.8280287525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.62423002,
"band_gap": 1.0719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.148000Z",
"spacegroup": 63
},
{
"id": "mp-1199256",
"created_at": "2022-09-04T14:46:58.714945Z",
"structure_string": "Ag26 As6 I8 O24\n1.0\n7.140405 0.000000 0.000000\n0.000000 9.445173 0.000000\n0.000000 0.142562 18.110091\nAg As I O\n26 6 8 24\ndirect\n0.250000 0.705436 0.333942 Ag\n0.750000 0.294564 0.666058 Ag\n0.750000 0.048029 0.380516 Ag\n0.250000 0.951971 0.619484 Ag\n0.538903 0.975875 0.244303 Ag\n0.038903 0.024125 0.755697 Ag\n0.461097 0.024125 0.755697 Ag\n0.961097 0.975875 0.244303 Ag\n0.459370 0.393587 0.333677 Ag\n0.959370 0.606413 0.666323 Ag\n0.540630 0.606413 0.666323 Ag\n0.040630 0.393587 0.333677 Ag\n0.485527 0.768654 0.476480 Ag\n0.985527 0.231346 0.523520 Ag\n0.514473 0.231346 0.523520 Ag\n0.014473 0.768654 0.476480 Ag\n0.487580 0.628602 0.153601 Ag\n0.987580 0.371398 0.846399 Ag\n0.512420 0.371398 0.846399 Ag\n0.012420 0.628602 0.153601 Ag\n0.750000 0.912658 0.089984 Ag\n0.250000 0.087342 0.910016 Ag\n0.503787 0.273326 0.068540 Ag\n0.003787 0.726674 0.931460 Ag\n0.496213 0.726674 0.931460 Ag\n0.996213 0.273326 0.068540 Ag\n0.750000 0.686871 0.321711 As\n0.250000 0.313129 0.678289 As\n0.250000 0.930575 0.072796 As\n0.750000 0.069425 0.927204 As\n0.250000 0.062042 0.394396 As\n0.750000 0.937958 0.605604 As\n0.750000 0.213621 0.218751 I\n0.250000 0.786379 0.781249 I\n0.250000 0.527157 0.457436 I\n0.750000 0.472843 0.542564 I\n0.250000 0.400925 0.193575 I\n0.750000 0.599075 0.806425 I\n0.750000 0.538156 0.046828 I\n0.250000 0.461844 0.953172 I\n0.549958 0.729315 0.271071 O\n0.049958 0.270685 0.728929 O\n0.450042 0.270685 0.728929 O\n0.950042 0.729315 0.271071 O\n0.750000 0.791890 0.400371 O\n0.250000 0.208110 0.599629 O\n0.750000 0.508942 0.342938 O\n0.250000 0.491058 0.657062 O\n0.444411 0.872971 0.122303 O\n0.944411 0.127029 0.877697 O\n0.555589 0.127029 0.877697 O\n0.055589 0.872971 0.122303 O\n0.250000 0.859042 0.984862 O\n0.750000 0.140958 0.015138 O\n0.450382 0.168019 0.396639 O\n0.950382 0.831981 0.603361 O\n0.549618 0.831981 0.603361 O\n0.049618 0.168019 0.396639 O\n0.250000 0.952517 0.471304 O\n0.750000 0.047483 0.528696 O\n0.250000 0.964740 0.313089 O\n0.750000 0.035260 0.686911 O\n0.250000 0.113213 0.062370 O\n0.750000 0.886787 0.937630 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ag",
"As",
"I",
"O"
],
"chemical_system": "Ag-As-I-O",
"density": 6.326434411630355,
"density_atomic": 0.052399431960707406,
"volume": 1221.3872861826342,
"volume_molar": 11.492759624790978,
"formula_full": "Ag26 As6 I8 O24",
"formula_reduced": "Ag13As3(IO3)4",
"formula_anonymous": "A3B4C12D13",
"energy": -286.21490405,
"energy_per_atom": -4.47210787578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.69490405,
"band_gap": 0.3703000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.474000Z",
"spacegroup": 11
},
{
"id": "mp-985701",
"created_at": "2022-09-04T14:47:00.558782Z",
"structure_string": "Ag2 As6 H4 O18\n1.0\n7.337883 0.000000 0.000000\n-2.148878 7.499371 0.000000\n-2.293762 -3.674491 6.789065\nAg As H O\n2 6 4 18\ndirect\n0.296655 0.829124 0.041881 Ag\n0.703345 0.170876 0.958119 Ag\n0.371640 0.352336 0.165718 As\n0.184603 0.834030 0.456891 As\n0.156064 0.436655 0.476163 As\n0.843936 0.563345 0.523837 As\n0.815397 0.165970 0.543109 As\n0.628360 0.647664 0.834282 As\n0.868645 0.634990 0.077813 H\n0.636441 0.812398 0.390625 H\n0.363559 0.187602 0.609375 H\n0.131355 0.365010 0.922187 H\n0.281243 0.467907 0.032271 O\n0.398386 0.146363 0.039258 O\n0.093651 0.790698 0.222628 O\n0.190036 0.285723 0.260567 O\n0.913422 0.436653 0.319718 O\n0.607569 0.561903 0.354348 O\n0.610263 0.926685 0.377085 O\n0.004981 0.180217 0.448624 O\n0.681192 0.310729 0.494618 O\n0.318808 0.689271 0.505382 O\n0.995019 0.819783 0.551376 O\n0.389737 0.073315 0.622915 O\n0.392431 0.438097 0.645652 O\n0.086578 0.563347 0.680282 O\n0.809964 0.714277 0.739433 O\n0.906349 0.209302 0.777372 O\n0.601614 0.853637 0.960742 O\n0.718757 0.532093 0.967729 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ag",
"As",
"H",
"O"
],
"chemical_system": "Ag-As-H-O",
"density": 4.254863694990965,
"density_atomic": 0.08030002235078244,
"volume": 373.598899748098,
"volume_molar": 7.499550540213915,
"formula_full": "Ag2 As6 H4 O18",
"formula_reduced": "AgAs3H2O9",
"formula_anonymous": "AB2C3D9",
"energy": -178.84009112,
"energy_per_atom": -5.961336370666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.47409112,
"band_gap": 0.8362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.852000Z",
"spacegroup": 2
},
{
"id": "mp-542292",
"created_at": "2022-09-04T14:45:59.657396Z",
"structure_string": "Mn6 Ag2 As6 H4 O24\n1.0\n6.423211 6.309601 0.000000\n-6.423211 6.309601 0.000000\n0.000000 2.827816 6.434508\nMn Ag As H O\n6 2 6 4 24\ndirect\n0.712562 0.287438 0.750000 Mn\n0.287438 0.712562 0.250000 Mn\n0.639623 0.957617 0.612684 Mn\n0.042383 0.360377 0.887316 Mn\n0.360377 0.042383 0.387316 Mn\n0.957617 0.639623 0.112684 Mn\n0.993638 0.006362 0.250000 Ag\n0.006362 0.993638 0.750000 Ag\n0.318325 0.681675 0.750000 As\n0.681675 0.318325 0.250000 As\n0.338402 0.104329 0.885961 As\n0.895671 0.661598 0.614039 As\n0.661598 0.895671 0.114039 As\n0.104329 0.338402 0.385961 As\n0.598588 0.628653 0.704139 H\n0.371347 0.401412 0.795861 H\n0.401412 0.371347 0.295861 H\n0.628653 0.598588 0.204139 H\n0.719145 0.211412 0.470877 O\n0.788588 0.280855 0.029123 O\n0.280855 0.788588 0.529123 O\n0.211412 0.719145 0.970877 O\n0.514986 0.714200 0.732594 O\n0.285800 0.485014 0.767406 O\n0.485014 0.285800 0.267406 O\n0.714200 0.514986 0.232594 O\n0.667928 0.025205 0.877093 O\n0.974795 0.332072 0.622907 O\n0.332072 0.974795 0.122907 O\n0.025205 0.667928 0.377093 O\n0.723574 0.545225 0.667675 O\n0.454775 0.276426 0.832325 O\n0.276426 0.454775 0.332325 O\n0.545225 0.723574 0.167675 O\n0.401153 0.022104 0.687946 O\n0.977896 0.598847 0.812054 O\n0.598847 0.977896 0.312054 O\n0.022104 0.401153 0.187946 O\n0.851522 0.850919 0.595572 O\n0.149081 0.148478 0.904428 O\n0.148478 0.149081 0.404428 O\n0.850919 0.851522 0.095572 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"Ag",
"As",
"H",
"O"
],
"chemical_system": "Ag-As-H-Mn-O",
"density": 4.402953514538261,
"density_atomic": 0.08052854722212918,
"volume": 521.5541748710256,
"volume_molar": 7.478268226283263,
"formula_full": "Mn6 Ag2 As6 H4 O24",
"formula_reduced": "Mn3AgAs3(HO6)2",
"formula_anonymous": "AB2C3D3E12",
"energy": -293.07348583,
"energy_per_atom": -6.977940138809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.57748583,
"band_gap": 1.4220000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0002252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.182000Z",
"spacegroup": 15
},
{
"id": "mp-1215118",
"created_at": "2022-09-04T14:47:59.535653Z",
"structure_string": "Ag64 Hg4 As16 S60\n1.0\n-13.213955 -7.654651 0.145078\n-13.213955 7.654651 0.145078\n0.039138 -0.000000 -15.957055\nAg Hg As S\n64 4 16 60\ndirect\n0.486563 0.949063 0.586012 Ag\n0.050937 0.513437 0.413988 Ag\n0.680782 0.982099 0.588615 Ag\n0.017901 0.319218 0.411385 Ag\n0.202987 0.951025 0.587536 Ag\n0.048975 0.797013 0.412464 Ag\n0.092720 0.645292 0.785494 Ag\n0.354708 0.907280 0.214506 Ag\n0.581951 0.649936 0.804001 Ag\n0.350064 0.418050 0.195999 Ag\n0.618943 0.016791 0.001661 Ag\n0.983209 0.381057 0.998339 Ag\n0.378741 0.150058 0.801663 Ag\n0.849942 0.621259 0.198337 Ag\n0.800992 0.791639 0.401628 Ag\n0.208361 0.199008 0.598372 Ag\n0.078972 0.153234 0.807328 Ag\n0.846766 0.921028 0.192672 Ag\n0.114393 0.754755 0.998950 Ag\n0.245245 0.885607 0.001050 Ag\n0.008281 0.991719 -0.000000 Ag\n0.649839 0.117349 0.205634 Ag\n0.882651 0.350161 0.794366 Ag\n0.182526 0.756685 0.586640 Ag\n0.243315 0.817474 0.413360 Ag\n0.477087 0.884708 0.000117 Ag\n0.115292 0.522913 0.999883 Ag\n0.338950 0.661050 -0.000000 Ag\n0.603331 0.248188 0.997764 Ag\n0.751812 0.396669 0.002236 Ag\n0.536803 0.021750 0.415420 Ag\n0.978250 0.463197 0.584580 Ag\n0.384971 0.648520 0.807319 Ag\n0.351480 0.615029 0.192681 Ag\n0.707422 0.793096 0.998799 Ag\n0.206904 0.292578 0.001201 Ag\n0.683068 0.261148 0.586373 Ag\n0.738852 0.316932 0.413627 Ag\n0.853728 0.115633 0.201181 Ag\n0.884367 0.146272 0.798819 Ag\n0.554724 0.292584 0.414536 Ag\n0.707416 0.445276 0.585464 Ag\n0.385783 0.342996 0.803306 Ag\n0.657004 0.614217 0.196694 Ag\n0.526826 0.828648 0.414743 Ag\n0.171352 0.473174 0.585257 Ag\n0.378674 0.856815 0.789788 Ag\n0.143185 0.621326 0.210212 Ag\n0.887046 0.841877 0.806853 Ag\n0.158123 0.112954 0.193147 Ag\n0.929853 0.975415 0.594839 Ag\n0.024585 0.070147 0.405161 Ag\n0.425964 0.476314 0.595350 Ag\n0.523686 0.574036 0.404650 Ag\n0.398676 0.103148 0.998525 Ag\n0.896852 0.601324 0.001475 Ag\n0.588938 0.146857 0.791715 Ag\n0.853143 0.411062 0.208285 Ag\n0.689972 0.713508 0.594052 Ag\n0.286492 0.310028 0.405948 Ag\n0.881121 0.650932 0.803061 Ag\n0.349068 0.118879 0.196939 Ag\n0.529004 0.470996 -0.000000 Ag\n0.815231 0.184769 -0.000000 Ag\n0.867644 0.883958 0.000633 Hg\n0.116042 0.132356 0.999367 Hg\n0.359200 0.386859 0.001292 Hg\n0.613141 0.640800 0.998708 Hg\n0.448595 0.710041 0.575625 As\n0.289959 0.551405 0.424375 As\n0.440416 0.224977 0.574107 As\n0.775023 0.559584 0.425893 As\n0.785476 0.044708 0.424945 As\n0.955292 0.214524 0.575055 As\n0.606966 0.891495 0.788239 As\n0.108505 0.393034 0.211761 As\n0.109407 0.392034 0.788308 As\n0.607966 0.890593 0.211692 As\n0.119508 0.879320 0.788856 As\n0.120680 0.880492 0.211144 As\n0.623512 0.377226 0.211192 As\n0.622774 0.376488 0.788808 As\n0.272600 0.065626 0.425095 As\n0.934374 0.727400 0.574905 As\n0.630127 0.115291 0.363279 S\n0.884709 0.369873 0.636721 S\n0.083394 0.916606 0.500000 S\n0.596408 0.161105 0.634815 S\n0.838895 0.403592 0.365185 S\n0.547225 0.298542 0.146701 S\n0.701458 0.452775 0.853299 S\n0.860219 0.872822 0.652450 S\n0.127178 0.139781 0.347550 S\n0.183063 0.472375 0.854373 S\n0.527625 0.816937 0.145627 S\n0.690032 0.739446 0.854323 S\n0.260554 0.309968 0.145677 S\n0.200789 0.951738 0.855466 S\n0.048262 0.799211 0.144534 S\n0.382833 0.868138 0.633086 S\n0.131862 0.617167 0.366914 S\n0.958251 0.461372 0.855677 S\n0.538628 0.041749 0.144323 S\n0.358042 0.654759 0.649424 S\n0.345241 0.641958 0.350576 S\n0.694927 0.225567 0.856814 S\n0.774433 0.305073 0.143186 S\n0.947650 0.224373 0.934650 S\n0.775627 0.052350 0.065350 S\n0.444830 0.727233 0.933544 S\n0.272767 0.555170 0.066456 S\n0.192118 0.240404 0.855826 S\n0.759596 0.807882 0.144174 S\n0.456141 0.961353 0.856191 S\n0.038647 0.543859 0.143809 S\n0.648936 0.862510 0.499374 S\n0.137490 0.351064 0.500626 S\n0.387751 0.129203 0.643741 S\n0.870797 0.612249 0.356259 S\n0.354642 0.372414 0.648534 S\n0.627586 0.645358 0.351466 S\n0.598280 0.629728 0.647061 S\n0.370272 0.401720 0.352939 S\n0.844116 0.137871 0.359121 S\n0.862129 0.155884 0.640879 S\n0.578610 0.421390 0.500000 S\n0.094345 0.654485 0.628853 S\n0.345515 0.905655 0.371147 S\n0.361420 0.126047 0.355890 S\n0.873953 0.638580 0.644110 S\n0.471352 0.457405 0.855856 S\n0.542595 0.528648 0.144144 S\n0.682120 0.970201 0.855158 S\n0.029799 0.317880 0.144842 S\n0.954251 0.715945 0.934552 S\n0.284055 0.045749 0.065448 S\n0.189595 0.728123 0.855891 S\n0.271877 0.810405 0.144109 S\n0.868390 0.898816 0.348484 S\n0.101184 0.131610 0.651516 S\n0.453066 0.220391 0.933778 S\n0.779609 0.546934 0.066222 S\n0.967000 0.961969 0.854644 S\n0.038031 0.033000 0.145356 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Hg-S",
"density": 5.570458732955031,
"density_atomic": 0.044610103567203796,
"volume": 3227.9682960849505,
"volume_molar": 13.499499616556202,
"formula_full": "Ag64 Hg4 As16 S60",
"formula_reduced": "Ag16HgAs4S15",
"formula_anonymous": "AB4C15D16",
"energy": -548.51314077,
"energy_per_atom": -3.8091190331249996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.33314077,
"band_gap": 1.1012,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.466000Z",
"spacegroup": 5
},
{
"id": "mp-6215",
"created_at": "2022-09-04T14:46:37.242650Z",
"structure_string": "Ag2 Hg2 As2 S6\n1.0\n5.760898 3.395525 0.000000\n-5.760898 3.395525 0.000000\n0.000000 3.114749 7.285692\nAg Hg As S\n2 2 2 6\ndirect\n0.036267 0.975527 0.244325 Ag\n0.975527 0.036267 0.744325 Ag\n0.729787 0.341329 0.205223 Hg\n0.341329 0.729787 0.705223 Hg\n0.386421 0.663112 0.210044 As\n0.663112 0.386421 0.710044 As\n0.770883 0.008134 0.063444 S\n0.008134 0.770883 0.563444 S\n0.741458 0.183873 0.525768 S\n0.406287 0.438122 0.583596 S\n0.438122 0.406287 0.083596 S\n0.183873 0.741458 0.025768 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Hg-S",
"density": 5.587757188538022,
"density_atomic": 0.04210011910597467,
"volume": 285.0348230558096,
"volume_molar": 14.304331882864824,
"formula_full": "Ag2 Hg2 As2 S6",
"formula_reduced": "AgHgAsS3",
"formula_anonymous": "ABCD3",
"energy": -44.84298778,
"energy_per_atom": -3.7369156483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.82498778,
"band_gap": 1.2453000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.384000Z",
"spacegroup": 9
},
{
"id": "mp-558188",
"created_at": "2022-09-04T14:42:13.522039Z",
"structure_string": "Ag4 Hg8 As4 O16\n1.0\n6.374609 0.000000 0.000000\n0.000000 8.970243 0.000000\n0.000000 0.000000 9.857010\nAg Hg As O\n4 8 4 16\ndirect\n0.500000 0.029613 0.856294 Ag\n0.500000 0.470387 0.356294 Ag\n0.500000 0.529613 0.643706 Ag\n0.500000 0.970387 0.143706 Ag\n0.288533 0.741911 0.468000 Hg\n0.711467 0.258089 0.532000 Hg\n0.288533 0.241911 0.032000 Hg\n0.288533 0.258089 0.532000 Hg\n0.711467 0.241911 0.032000 Hg\n0.711467 0.758089 0.968000 Hg\n0.288533 0.758089 0.968000 Hg\n0.711467 0.741911 0.468000 Hg\n0.000000 0.962363 0.712399 As\n0.000000 0.462363 0.787601 As\n0.000000 0.037637 0.287601 As\n0.000000 0.537637 0.212400 As\n0.000000 0.675583 0.087301 O\n0.232089 0.440444 0.195998 O\n0.000000 0.883161 0.872526 O\n0.000000 0.383161 0.627474 O\n0.000000 0.324417 0.912699 O\n0.232089 0.559556 0.804002 O\n0.000000 0.116839 0.127474 O\n0.232089 0.940444 0.304002 O\n0.000000 0.616839 0.372526 O\n0.232089 0.059556 0.695998 O\n0.767911 0.059556 0.695998 O\n0.000000 0.175583 0.412699 O\n0.767911 0.440444 0.195998 O\n0.000000 0.824417 0.587301 O\n0.767911 0.559556 0.804002 O\n0.767911 0.940444 0.304002 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"O"
],
"chemical_system": "Ag-As-Hg-O",
"density": 7.635883408667796,
"density_atomic": 0.05677367686070291,
"volume": 563.6414931961095,
"volume_molar": 10.607276281886106,
"formula_full": "Ag4 Hg8 As4 O16",
"formula_reduced": "AgHg2AsO4",
"formula_anonymous": "ABC2D4",
"energy": -145.43942539999998,
"energy_per_atom": -4.544982043749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.4474254,
"band_gap": 0.7385999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.709000Z",
"spacegroup": 55
},
{
"id": "mp-1229053",
"created_at": "2022-09-04T14:44:04.991430Z",
"structure_string": "Ag2 Hg2 As2 O8\n1.0\n0.000000 5.507378 6.155960\n3.159824 0.000000 6.155960\n3.159824 5.507378 0.000000\nAg Hg As O\n2 2 2 8\ndirect\n0.686810 0.813190 0.686810 Ag\n0.436810 0.563190 0.436810 Ag\n0.060678 0.439322 0.060678 Hg\n0.810678 0.189322 0.810678 Hg\n0.379023 0.120977 0.379023 As\n0.129023 0.870977 0.129023 As\n0.052758 0.285862 0.500907 O\n0.387352 0.263991 0.557472 O\n0.500907 0.160473 0.052758 O\n0.557472 0.791185 0.387352 O\n0.458815 0.692528 0.986009 O\n0.089527 0.749093 0.964138 O\n0.986009 0.862648 0.458815 O\n0.964138 0.197242 0.089527 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"O"
],
"chemical_system": "Ag-As-Hg-O",
"density": 6.934570546690842,
"density_atomic": 0.06534230823847575,
"volume": 214.25628168666879,
"volume_molar": 9.21629633593807,
"formula_full": "Ag2 Hg2 As2 O8",
"formula_reduced": "AgHgAsO4",
"formula_anonymous": "ABCD4",
"energy": -71.06671804,
"energy_per_atom": -5.076194145714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.57071804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.690000Z",
"spacegroup": 43
},
{
"id": "mp-1215006",
"created_at": "2022-09-04T14:47:58.647636Z",
"structure_string": "Ag16 Hg2 As4 O20\n1.0\n3.054617 -5.290752 0.000000\n3.054617 5.290752 0.000000\n0.000000 0.000000 22.163079\nAg Hg As O\n16 2 4 20\ndirect\n0.625020 0.651110 0.804039 Ag\n0.026090 0.374980 0.804039 Ag\n0.973910 0.348890 0.304039 Ag\n0.348890 0.973910 0.804039 Ag\n0.651110 0.625020 0.304039 Ag\n0.374980 0.026090 0.304039 Ag\n0.666667 0.333333 0.951779 Ag\n0.333333 0.666667 0.451779 Ag\n0.666667 0.333333 0.207856 Ag\n0.333333 0.666667 0.707856 Ag\n0.639060 0.959289 0.549755 Ag\n0.320229 0.360940 0.549755 Ag\n0.679771 0.040711 0.049755 Ag\n0.040711 0.679771 0.549755 Ag\n0.959289 0.639060 0.049755 Ag\n0.360940 0.320229 0.049755 Ag\n0.666667 0.333333 0.666964 Hg\n0.333333 0.666667 0.166964 Hg\n0.000000 0.000000 0.920300 As\n0.000000 0.000000 0.420300 As\n0.000000 0.000000 0.676903 As\n0.000000 0.000000 0.176903 As\n0.693120 0.851523 0.649144 O\n0.158403 0.306880 0.649144 O\n0.841597 0.148477 0.149144 O\n0.148477 0.841597 0.649144 O\n0.851523 0.693120 0.149144 O\n0.306880 0.158403 0.149144 O\n0.666667 0.333333 0.572254 O\n0.333333 0.666667 0.072254 O\n0.000000 0.000000 0.755186 O\n0.000000 0.000000 0.255186 O\n0.000000 0.000000 0.999732 O\n0.000000 0.000000 0.499732 O\n0.864609 0.171055 0.894578 O\n0.306446 0.135391 0.894578 O\n0.693554 0.828945 0.394578 O\n0.828945 0.693554 0.894578 O\n0.171055 0.864609 0.394578 O\n0.135391 0.306446 0.394578 O\n0.666667 0.333333 0.760558 O\n0.333333 0.666667 0.260558 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"O"
],
"chemical_system": "Ag-As-Hg-O",
"density": 6.366976920283623,
"density_atomic": 0.05862934347471164,
"volume": 716.3648356068611,
"volume_molar": 10.271547322711374,
"formula_full": "Ag16 Hg2 As4 O20",
"formula_reduced": "Ag8Hg(AsO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -195.16984495,
"energy_per_atom": -4.646901070238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.42984495,
"band_gap": 0.0484,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.466000Z",
"spacegroup": 159
},
{
"id": "mp-23592",
"created_at": "2022-09-04T14:40:32.274502Z",
"structure_string": "Ag8 Hg28 As16 I24\n1.0\n13.581816 0.000000 0.000000\n0.000000 13.581816 0.000000\n0.000000 0.000000 13.581816\nAg Hg As I\n8 28 16 24\ndirect\n0.220630 0.220630 0.220630 Ag\n0.279370 0.779370 0.720630 Ag\n0.720630 0.279370 0.779370 Ag\n0.779370 0.720630 0.279370 Ag\n0.779370 0.779370 0.779370 Ag\n0.720630 0.220630 0.279370 Ag\n0.279370 0.720630 0.220630 Ag\n0.220630 0.279370 0.720630 Ag\n0.210542 0.419016 0.447392 Hg\n0.447392 0.210542 0.419016 Hg\n0.419016 0.447392 0.210542 Hg\n0.080984 0.552608 0.710542 Hg\n0.947392 0.289458 0.580984 Hg\n0.580984 0.947392 0.289458 Hg\n0.052608 0.789458 0.919016 Hg\n0.552608 0.710542 0.080984 Hg\n0.919016 0.052608 0.789458 Hg\n0.710542 0.080984 0.552608 Hg\n0.789458 0.919016 0.052608 Hg\n0.289458 0.580984 0.947392 Hg\n0.789458 0.580984 0.552608 Hg\n0.552608 0.789458 0.580984 Hg\n0.580984 0.552608 0.789458 Hg\n0.919016 0.447392 0.289458 Hg\n0.052608 0.710542 0.419016 Hg\n0.419016 0.052608 0.710542 Hg\n0.947392 0.210542 0.080984 Hg\n0.447392 0.289458 0.919016 Hg\n0.080984 0.947392 0.210542 Hg\n0.289458 0.919016 0.447392 Hg\n0.210542 0.080984 0.947392 Hg\n0.710542 0.419016 0.052608 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.052350 0.052350 0.052350 As\n0.447650 0.947650 0.552350 As\n0.552350 0.447650 0.947650 As\n0.947650 0.552350 0.447650 As\n0.947650 0.947650 0.947650 As\n0.552350 0.052350 0.447650 As\n0.447650 0.552350 0.052350 As\n0.052350 0.447650 0.552350 As\n0.390372 0.390372 0.390372 As\n0.109628 0.609628 0.890372 As\n0.890372 0.109628 0.609628 As\n0.609628 0.890372 0.109628 As\n0.609628 0.609628 0.609628 As\n0.890372 0.390372 0.109628 As\n0.109628 0.890372 0.390372 As\n0.390372 0.109628 0.890372 As\n0.164009 0.557425 0.253827 I\n0.253827 0.164009 0.557425 I\n0.557425 0.253827 0.164009 I\n0.942575 0.746173 0.664009 I\n0.753827 0.335991 0.442575 I\n0.442575 0.753827 0.335991 I\n0.246173 0.835991 0.057425 I\n0.746173 0.664009 0.942575 I\n0.057425 0.246173 0.835991 I\n0.664009 0.942575 0.746173 I\n0.835991 0.057425 0.246173 I\n0.335991 0.442575 0.753827 I\n0.835991 0.442575 0.746173 I\n0.746173 0.835991 0.442575 I\n0.442575 0.746173 0.835991 I\n0.057425 0.253827 0.335991 I\n0.246173 0.664009 0.557425 I\n0.557425 0.246173 0.664009 I\n0.753827 0.164009 0.942575 I\n0.253827 0.335991 0.057425 I\n0.942575 0.753827 0.164009 I\n0.335991 0.057425 0.253827 I\n0.164009 0.942575 0.753827 I\n0.664009 0.557425 0.246173 I\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"I"
],
"chemical_system": "Ag-As-Hg-I",
"density": 7.107699751541366,
"density_atomic": 0.0303347251692063,
"volume": 2505.3795469078423,
"volume_molar": 19.852300379873746,
"formula_full": "Ag8 Hg28 As16 I24",
"formula_reduced": "Ag2Hg7(As2I3)2",
"formula_anonymous": "A2B4C6D7",
"energy": -164.29621397,
"energy_per_atom": -2.161792289078947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20021397,
"band_gap": 0.6403999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.717000Z",
"spacegroup": 205
},
{
"id": "mp-557631",
"created_at": "2022-09-04T14:42:18.326089Z",
"structure_string": "Ag2 As2 Xe4 F20\n1.0\n-4.391961 4.391961 6.437593\n4.391961 -4.391961 6.437593\n4.391961 4.391961 -6.437593\nAg As Xe F\n2 2 4 20\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.000000 0.000000 0.500000 Xe\n0.000000 0.500000 0.000000 Xe\n0.075429 0.812550 0.887978 F\n0.637440 0.637440 0.000000 F\n0.137440 0.137440 0.000000 F\n0.924571 0.187450 0.112022 F\n0.469865 0.969865 0.733531 F\n0.263666 0.530135 0.500000 F\n0.424571 0.312550 0.737121 F\n0.187450 0.075429 0.262879 F\n0.530135 0.030135 0.266469 F\n0.362560 0.362560 0.000000 F\n0.236334 0.736334 0.266469 F\n0.312550 0.575429 0.887978 F\n0.575429 0.687450 0.262879 F\n0.969865 0.236334 0.500000 F\n0.812550 0.924571 0.737121 F\n0.763666 0.263666 0.733531 F\n0.862560 0.862560 0.000000 F\n0.030135 0.763666 0.500000 F\n0.736334 0.469865 0.500000 F\n0.687450 0.424571 0.112022 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"As",
"Xe",
"F"
],
"chemical_system": "Ag-As-F-Xe",
"density": 4.248135792778018,
"density_atomic": 0.05637123816282114,
"volume": 496.7072023347361,
"volume_molar": 10.68300246059136,
"formula_full": "Ag2 As2 Xe4 F20",
"formula_reduced": "AgAs(XeF5)2",
"formula_anonymous": "ABC2D10",
"energy": -98.38134186,
"energy_per_atom": -3.5136193521428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14134186,
"band_gap": 1.4049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.536000Z",
"spacegroup": 140
}
]
}