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=-elements&page=10384",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10382",
"results": [
{
"id": "mp-1105028",
"created_at": "2022-09-04T14:46:06.335439Z",
"structure_string": "Ag2 Mo6 Se6\n1.0\n0.000000 0.000000 -4.531278\n-4.209500 -7.293990 0.000000\n-4.212085 7.295478 0.000000\nAg Mo Se\n2 6 6\ndirect\n0.750000 0.333441 0.666660 Ag\n0.250000 0.666559 0.333340 Ag\n0.750000 0.051441 0.847323 Mo\n0.750000 0.152777 0.204185 Mo\n0.750000 0.795762 0.948526 Mo\n0.250000 0.948559 0.152677 Mo\n0.250000 0.847223 0.795815 Mo\n0.250000 0.204238 0.051474 Mo\n0.750000 0.696605 0.601320 Se\n0.750000 0.398751 0.095434 Se\n0.750000 0.904639 0.303302 Se\n0.250000 0.303395 0.398680 Se\n0.250000 0.601249 0.904566 Se\n0.250000 0.095361 0.696698 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"Se"
],
"chemical_system": "Ag-Mo-Se",
"density": 7.546793353115897,
"density_atomic": 0.05029259503143138,
"volume": 278.3710005667915,
"volume_molar": 11.974209635108988,
"formula_full": "Ag2 Mo6 Se6",
"formula_reduced": "Ag(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -98.97701991,
"energy_per_atom": -7.069787136428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.14501991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.712000Z",
"spacegroup": 176
},
{
"id": "mp-1103642",
"created_at": "2022-09-04T14:43:58.080424Z",
"structure_string": "Ag1 Mo6 Se8\n1.0\n4.732899 -4.902014 0.000000\n4.732899 4.902014 0.000000\n-0.344273 0.000000 6.805259\nAg Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.769463 0.586144 0.449757 Mo\n0.449757 0.769463 0.586144 Mo\n0.586144 0.449757 0.769463 Mo\n0.230537 0.413856 0.550243 Mo\n0.550243 0.230537 0.413856 Mo\n0.413856 0.550243 0.230537 Mo\n0.777830 0.777830 0.777830 Se\n0.222170 0.222170 0.222170 Se\n0.263419 0.617524 0.872552 Se\n0.872552 0.263419 0.617524 Se\n0.617524 0.872552 0.263419 Se\n0.736581 0.382476 0.127448 Se\n0.127448 0.736581 0.382476 Se\n0.382476 0.127448 0.736581 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"Se"
],
"chemical_system": "Ag-Mo-Se",
"density": 6.916088833517201,
"density_atomic": 0.04750231998564695,
"volume": 315.77405071020365,
"volume_molar": 12.67757187821483,
"formula_full": "Ag1 Mo6 Se8",
"formula_reduced": "Ag(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -106.58594505,
"energy_per_atom": -7.1057296700000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.80994505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.390000Z",
"spacegroup": 148
},
{
"id": "mp-35109",
"created_at": "2022-09-04T14:45:42.521792Z",
"structure_string": "Ag1 Mo6 S8\n1.0\n4.537677 -4.704843 0.000000\n4.537677 4.704843 0.000000\n-0.340489 0.000000 6.527643\nAg Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.215673 0.553292 0.407398 Mo\n0.553292 0.407398 0.215673 Mo\n0.407398 0.215673 0.553292 Mo\n0.592602 0.784327 0.446708 Mo\n0.446708 0.592602 0.784327 Mo\n0.784327 0.446708 0.592602 Mo\n0.383330 0.729222 0.132996 S\n0.132996 0.383330 0.729222 S\n0.729222 0.132996 0.383330 S\n0.270778 0.867004 0.616670 S\n0.776232 0.776232 0.776232 S\n0.867004 0.616670 0.270778 S\n0.616670 0.270778 0.867004 S\n0.223768 0.223768 0.223768 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"S"
],
"chemical_system": "Ag-Mo-S",
"density": 5.600475155494086,
"density_atomic": 0.053817826509231684,
"volume": 278.7180563196279,
"volume_molar": 11.189862450069379,
"formula_full": "Ag1 Mo6 S8",
"formula_reduced": "Ag(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -114.48676832,
"energy_per_atom": -7.632451221333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.46276832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.119000Z",
"spacegroup": 148
},
{
"id": "mp-1205440",
"created_at": "2022-09-04T14:45:57.175600Z",
"structure_string": "Ag6 Mo10 O33\n1.0\n7.479102 0.009905 -1.688998\n2.168575 -8.084746 -1.093778\n-0.020015 -0.032355 -11.470115\nAg Mo O\n6 10 33\ndirect\n0.346538 0.005398 0.248195 Ag\n0.653462 0.994602 0.751805 Ag\n0.161833 0.478005 0.211130 Ag\n0.838167 0.521995 0.788870 Ag\n0.555162 0.523693 0.237847 Ag\n0.444838 0.476307 0.762153 Ag\n0.431153 0.225589 0.488782 Mo\n0.568847 0.774411 0.511218 Mo\n0.928342 0.230866 0.490046 Mo\n0.071658 0.769134 0.509954 Mo\n0.856028 0.802052 0.030370 Mo\n0.143972 0.197948 0.969630 Mo\n0.703265 0.203198 0.015104 Mo\n0.296735 0.796802 0.984896 Mo\n0.816546 0.999685 0.318155 Mo\n0.183454 0.000315 0.681845 Mo\n0.000000 0.000000 0.000000 O\n0.112835 0.670317 0.024190 O\n0.887165 0.329683 0.975810 O\n0.651148 0.994461 0.079402 O\n0.348852 0.005539 0.920598 O\n0.509630 0.347872 0.084711 O\n0.490370 0.652128 0.915289 O\n0.754375 0.649176 0.111705 O\n0.245625 0.350824 0.888295 O\n0.172498 0.203042 0.117489 O\n0.827502 0.796958 0.882511 O\n0.337011 0.796080 0.130469 O\n0.662989 0.203920 0.869531 O\n0.780788 0.171299 0.212478 O\n0.219212 0.828701 0.787522 O\n0.902389 0.832427 0.227141 O\n0.097611 0.167573 0.772859 O\n0.402229 0.334812 0.349148 O\n0.597771 0.665188 0.650852 O\n0.962459 0.372777 0.367684 O\n0.037541 0.627223 0.632316 O\n0.031218 0.007899 0.378552 O\n0.968782 0.992101 0.621448 O\n0.553920 0.987393 0.379275 O\n0.446080 0.012607 0.620725 O\n0.184465 0.653400 0.388051 O\n0.815535 0.346600 0.611949 O\n0.609951 0.624869 0.411288 O\n0.390049 0.375131 0.588712 O\n0.704209 0.174046 0.465792 O\n0.295791 0.825954 0.534208 O\n0.815110 0.824280 0.481760 O\n0.184890 0.175720 0.518240 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.107941082511153,
"density_atomic": 0.07061200013274968,
"volume": 693.9330412377586,
"volume_molar": 8.528494800711567,
"formula_full": "Ag6 Mo10 O33",
"formula_reduced": "Ag6Mo10O33",
"formula_anonymous": "A6B10C33",
"energy": -368.50551706,
"energy_per_atom": -7.520520756326531,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.81451706,
"band_gap": 1.8778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.544000Z",
"spacegroup": 2
},
{
"id": "mp-1205258",
"created_at": "2022-09-04T14:47:02.908542Z",
"structure_string": "Ag8 Mo12 O48\n1.0\n7.754192 0.000000 0.000000\n0.000000 9.278232 0.000000\n0.000000 0.000000 13.872029\nAg Mo O\n8 12 48\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.946091 0.803270 Ag\n0.750000 0.553909 0.303270 Ag\n0.250000 0.053909 0.196730 Ag\n0.250000 0.446091 0.696730 Ag\n0.001606 0.620852 0.899479 Mo\n0.498394 0.879148 0.399479 Mo\n0.501606 0.379148 0.100521 Mo\n0.998394 0.120852 0.600521 Mo\n0.998394 0.379148 0.100521 Mo\n0.501606 0.120852 0.600521 Mo\n0.498394 0.620852 0.899479 Mo\n0.001606 0.879148 0.399479 Mo\n0.750000 0.333914 0.902986 Mo\n0.750000 0.166086 0.402986 Mo\n0.250000 0.666086 0.097014 Mo\n0.250000 0.833914 0.597014 Mo\n0.014777 0.609685 0.060018 O\n0.485223 0.890315 0.560018 O\n0.514777 0.390315 0.939982 O\n0.985223 0.109685 0.439982 O\n0.985223 0.390315 0.939982 O\n0.514777 0.109685 0.439982 O\n0.485223 0.609685 0.060018 O\n0.014777 0.890315 0.560018 O\n0.035827 0.572140 0.779425 O\n0.464173 0.927860 0.279425 O\n0.535827 0.427860 0.220575 O\n0.964173 0.072140 0.720575 O\n0.964173 0.427860 0.220575 O\n0.535827 0.072140 0.720575 O\n0.464173 0.572140 0.779425 O\n0.035827 0.927860 0.279425 O\n0.958901 0.810025 0.896937 O\n0.541099 0.689975 0.396937 O\n0.458901 0.189975 0.103063 O\n0.041099 0.310025 0.603063 O\n0.041099 0.189975 0.103063 O\n0.458901 0.310025 0.603063 O\n0.541099 0.810025 0.896937 O\n0.958901 0.689975 0.396937 O\n0.750000 0.575573 0.908965 O\n0.750000 0.924427 0.408965 O\n0.250000 0.424427 0.091035 O\n0.250000 0.075573 0.591035 O\n0.750000 0.344996 0.779339 O\n0.750000 0.155004 0.279339 O\n0.250000 0.655004 0.220661 O\n0.250000 0.844996 0.720661 O\n0.250000 0.626580 0.930705 O\n0.250000 0.873420 0.430705 O\n0.750000 0.373420 0.069295 O\n0.750000 0.126580 0.569295 O\n0.750000 0.143654 0.929428 O\n0.750000 0.356346 0.429428 O\n0.250000 0.856346 0.070572 O\n0.250000 0.643654 0.570572 O\n0.250000 0.211572 0.851945 O\n0.250000 0.288428 0.351945 O\n0.750000 0.788428 0.148055 O\n0.750000 0.711572 0.648055 O\n0.250000 0.098912 0.899839 O\n0.250000 0.401088 0.399839 O\n0.750000 0.901088 0.100161 O\n0.750000 0.598912 0.600161 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 4.629085242129484,
"density_atomic": 0.06813451151582008,
"volume": 998.0257946695804,
"volume_molar": 8.838605614133927,
"formula_full": "Ag8 Mo12 O48",
"formula_reduced": "Ag2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -466.41987472,
"energy_per_atom": -6.8591158047058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.26787472,
"band_gap": 0.9809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.380000Z",
"spacegroup": 62
},
{
"id": "mp-19318",
"created_at": "2022-09-04T14:45:23.150414Z",
"structure_string": "Ag4 Mo2 O8\n1.0\n0.000000 4.732562 4.732562\n4.732562 0.000000 4.732562\n4.732562 4.732562 0.000000\nAg Mo O\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.750000 0.750000 0.750000 Mo\n0.500000 0.500000 0.500000 Mo\n0.389626 0.389626 0.389626 O\n0.860374 0.418877 0.860374 O\n0.389626 0.831123 0.389626 O\n0.860374 0.860374 0.418877 O\n0.418877 0.860374 0.860374 O\n0.860374 0.860374 0.860374 O\n0.831123 0.389626 0.389626 O\n0.389626 0.389626 0.831123 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.885336508905655,
"density_atomic": 0.06604031000865504,
"volume": 211.9917365343258,
"volume_molar": 9.11888626690389,
"formula_full": "Ag4 Mo2 O8",
"formula_reduced": "Ag2MoO4",
"formula_anonymous": "AB2C4",
"energy": -90.16147663,
"energy_per_atom": -6.440105473571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.26147663,
"band_gap": 1.8731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.912000Z",
"spacegroup": 227
},
{
"id": "mp-1214906",
"created_at": "2022-09-04T14:42:45.646162Z",
"structure_string": "Ag2 Mo2 O8\n1.0\n-2.624343 2.624343 5.762918\n2.624343 -2.624343 5.762918\n2.624343 2.624343 -5.762918\nAg Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.243175 0.329906 0.397583 O\n0.932323 0.845592 0.602417 O\n0.670094 0.067677 0.913269 O\n0.154408 0.756825 0.086731 O\n0.595592 0.493175 0.413269 O\n0.079906 0.182323 0.586731 O\n0.506825 0.920094 0.102417 O\n0.817677 0.404408 0.897583 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.602159213836465,
"density_atomic": 0.0755853488400466,
"volume": 158.76092634558518,
"volume_molar": 7.967338713675886,
"formula_full": "Ag2 Mo2 O8",
"formula_reduced": "AgMoO4",
"formula_anonymous": "ABC4",
"energy": -82.68011390000001,
"energy_per_atom": -6.890009491666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.7801139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9468398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.294000Z",
"spacegroup": 88
},
{
"id": "mp-27966",
"created_at": "2022-09-04T14:42:00.030577Z",
"structure_string": "Ag4 Mo4 O14\n1.0\n6.172877 0.000000 0.000000\n-0.417560 7.735798 0.000000\n-2.701465 -3.014924 6.621259\nAg Mo O\n4 4 14\ndirect\n0.241342 0.052731 0.743592 Ag\n0.758658 0.947269 0.256408 Ag\n0.763388 0.264636 0.759812 Ag\n0.236612 0.735364 0.240188 Ag\n0.228028 0.540990 0.722336 Mo\n0.771972 0.459010 0.277664 Mo\n0.667318 0.748896 0.678894 Mo\n0.332682 0.251104 0.321106 Mo\n0.254160 0.064866 0.384755 O\n0.745840 0.935134 0.615245 O\n0.081537 0.395658 0.380006 O\n0.918463 0.604342 0.619994 O\n0.645377 0.229162 0.349647 O\n0.354623 0.770838 0.650353 O\n0.503081 0.534120 0.341293 O\n0.496919 0.465880 0.658707 O\n0.349321 0.702961 0.979095 O\n0.650679 0.297039 0.020905 O\n0.814540 0.834329 0.940640 O\n0.185460 0.165671 0.059360 O\n0.124152 0.327929 0.734765 O\n0.875848 0.672071 0.265235 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.457894192077938,
"density_atomic": 0.06958079082470003,
"volume": 316.17921755770504,
"volume_molar": 8.65488978872347,
"formula_full": "Ag4 Mo4 O14",
"formula_reduced": "Ag2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -157.19015954000002,
"energy_per_atom": -7.145007251818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.76415954,
"band_gap": 1.5567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.500000Z",
"spacegroup": 2
},
{
"id": "mp-560276",
"created_at": "2022-09-04T14:43:54.396859Z",
"structure_string": "Ag8 Mo8 O28\n1.0\n13.398143 0.000000 0.000000\n0.000000 6.197475 0.000000\n0.000000 2.805873 7.581666\nAg Mo O\n8 8 28\ndirect\n0.227571 0.922226 0.527676 Ag\n0.095440 0.457063 0.407973 Ag\n0.772429 0.077774 0.472324 Ag\n0.272429 0.922226 0.027676 Ag\n0.904560 0.542937 0.592027 Ag\n0.404560 0.457063 0.907973 Ag\n0.595440 0.542937 0.092027 Ag\n0.727571 0.077774 0.972324 Ag\n0.995046 0.969614 0.802796 Mo\n0.504954 0.969614 0.302796 Mo\n0.121482 0.477879 0.898052 Mo\n0.495046 0.030386 0.697204 Mo\n0.878518 0.522121 0.101948 Mo\n0.378518 0.477879 0.398052 Mo\n0.004954 0.030386 0.197204 Mo\n0.621482 0.522121 0.601948 Mo\n0.139203 0.754206 0.930330 O\n0.428694 0.057864 0.112515 O\n0.123052 0.561612 0.663354 O\n0.042969 0.351758 0.154391 O\n0.071306 0.057864 0.612515 O\n0.735703 0.670351 0.534325 O\n0.956516 0.821309 0.081873 O\n0.120735 0.892893 0.274140 O\n0.264297 0.329649 0.465675 O\n0.543484 0.821309 0.581873 O\n0.376948 0.561612 0.163354 O\n0.379265 0.892893 0.774140 O\n0.620735 0.107107 0.225860 O\n0.860797 0.245794 0.069670 O\n0.235703 0.329649 0.965675 O\n0.456516 0.178691 0.418127 O\n0.876948 0.438388 0.336646 O\n0.928694 0.942136 0.387485 O\n0.571306 0.942136 0.887485 O\n0.360797 0.754206 0.430330 O\n0.623052 0.438388 0.836646 O\n0.542969 0.648242 0.345609 O\n0.639203 0.245794 0.569670 O\n0.043484 0.178691 0.918127 O\n0.764297 0.670351 0.034325 O\n0.457031 0.351758 0.654391 O\n0.957031 0.648242 0.845609 O\n0.879265 0.107107 0.725860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 5.482320077047615,
"density_atomic": 0.06989218791906845,
"volume": 629.5410304074288,
"volume_molar": 8.616328862065856,
"formula_full": "Ag8 Mo8 O28",
"formula_reduced": "Ag2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -314.33924928,
"energy_per_atom": -7.144073847272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.48724928,
"band_gap": 1.8834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.533000Z",
"spacegroup": 14
},
{
"id": "mp-504579",
"created_at": "2022-09-04T14:39:10.498400Z",
"structure_string": "Ag6 Mo10 O33\n1.0\n7.688425 0.000000 0.000000\n1.999628 8.242212 0.000000\n2.378220 0.076224 11.304562\nAg Mo O\n6 10 33\ndirect\n0.822548 0.474090 0.234595 Ag\n0.177452 0.525910 0.765405 Ag\n0.266511 0.471429 0.221727 Ag\n0.733489 0.528571 0.778273 Ag\n0.350752 0.998439 0.246798 Ag\n0.649248 0.001561 0.753202 Ag\n0.812179 0.999406 0.319343 Mo\n0.187821 0.000594 0.680657 Mo\n0.713074 0.199489 0.021499 Mo\n0.286926 0.800511 0.978501 Mo\n0.847831 0.806908 0.018719 Mo\n0.152169 0.193092 0.981281 Mo\n0.940115 0.224714 0.501351 Mo\n0.059885 0.775286 0.498649 Mo\n0.558477 0.776560 0.498360 Mo\n0.441523 0.223440 0.501640 Mo\n0.806517 0.827800 0.475515 O\n0.193483 0.172200 0.524485 O\n0.710884 0.170648 0.479354 O\n0.289116 0.829352 0.520646 O\n0.605534 0.626162 0.392834 O\n0.394466 0.373838 0.607166 O\n0.158369 0.649538 0.377063 O\n0.841631 0.350462 0.622937 O\n0.553658 0.987061 0.378562 O\n0.446342 0.012939 0.621438 O\n0.028528 0.003330 0.380711 O\n0.971472 0.996670 0.619289 O\n0.968080 0.355850 0.378987 O\n0.031920 0.644150 0.621013 O\n0.416894 0.325898 0.369381 O\n0.583106 0.674102 0.630619 O\n0.000000 0.000000 0.000000 O\n0.900181 0.319156 0.003742 O\n0.099819 0.680844 0.996258 O\n0.346912 0.004339 0.923284 O\n0.653088 0.995661 0.076716 O\n0.478861 0.658544 0.908941 O\n0.521139 0.341456 0.091059 O\n0.248691 0.347431 0.905563 O\n0.892345 0.837509 0.219944 O\n0.808170 0.800237 0.874281 O\n0.191830 0.199763 0.125719 O\n0.685183 0.198153 0.874610 O\n0.314817 0.801847 0.125390 O\n0.214487 0.828818 0.774895 O\n0.785513 0.171182 0.225105 O\n0.107655 0.162491 0.780056 O\n0.751309 0.652569 0.094437 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 4.947986917740142,
"density_atomic": 0.068400799313947,
"volume": 716.3658976424979,
"volume_molar": 8.804196471973212,
"formula_full": "Ag6 Mo10 O33",
"formula_reduced": "Ag6Mo10O33",
"formula_anonymous": "A6B10C33",
"energy": -368.49882523,
"energy_per_atom": -7.5203841883673475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.80782523,
"band_gap": 1.771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.598000Z",
"spacegroup": 2
},
{
"id": "mp-1214988",
"created_at": "2022-09-04T14:39:24.825850Z",
"structure_string": "Ag2 Mo12 Cl26\n1.0\n9.105344 0.000000 0.000000\n-3.806234 8.378461 0.000000\n-3.047556 -3.064493 13.508853\nAg Mo Cl\n2 12 26\ndirect\n0.017996 0.252513 0.772634 Ag\n0.982004 0.747487 0.227366 Ag\n0.314268 0.381936 0.542578 Mo\n0.685732 0.618064 0.457422 Mo\n0.363111 0.544539 0.401440 Mo\n0.636889 0.455461 0.598560 Mo\n0.702496 0.002909 0.064171 Mo\n0.297504 0.997091 0.935829 Mo\n0.604901 0.227525 0.025566 Mo\n0.395099 0.772475 0.974434 Mo\n0.455966 0.310265 0.413075 Mo\n0.544034 0.689735 0.586925 Mo\n0.447331 0.010153 0.119783 Mo\n0.552669 0.989847 0.880217 Mo\n0.067074 0.222914 0.597225 Cl\n0.932926 0.777086 0.402775 Cl\n0.236967 0.611249 0.528539 Cl\n0.763033 0.388751 0.471461 Cl\n0.745770 0.526961 0.066214 Cl\n0.254230 0.473039 0.933786 Cl\n0.160539 0.788613 0.028959 Cl\n0.839461 0.211387 0.971041 Cl\n0.412376 0.166861 0.551322 Cl\n0.587624 0.833139 0.448678 Cl\n0.508066 0.476202 0.286107 Cl\n0.491934 0.523798 0.713893 Cl\n0.354069 0.216257 0.074152 Cl\n0.645931 0.783743 0.925848 Cl\n0.541456 0.796531 0.149805 Cl\n0.458544 0.203469 0.850195 Cl\n0.389850 0.047227 0.290724 Cl\n0.610150 0.952773 0.709276 Cl\n0.741365 0.226694 0.197312 Cl\n0.258635 0.773306 0.802688 Cl\n0.964226 0.994462 0.146984 Cl\n0.035774 0.005538 0.853016 Cl\n0.154306 0.251595 0.367433 Cl\n0.845694 0.748405 0.632567 Cl\n0.179976 0.591081 0.266237 Cl\n0.820024 0.408919 0.733763 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"Cl"
],
"chemical_system": "Ag-Cl-Mo",
"density": 3.687880103720114,
"density_atomic": 0.03881333001912424,
"volume": 1030.5737740176137,
"volume_molar": 15.515650826746253,
"formula_full": "Ag2 Mo12 Cl26",
"formula_reduced": "AgMo6Cl13",
"formula_anonymous": "AB6C13",
"energy": -235.20479770000003,
"energy_per_atom": -5.8801199425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.2407977,
"band_gap": 2.3227,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.457000Z",
"spacegroup": 2
},
{
"id": "mp-680482",
"created_at": "2022-09-04T14:45:57.089535Z",
"structure_string": "Ag2 Mo12 Br26\n1.0\n9.572348 0.000000 0.000000\n-3.827231 8.918957 0.000000\n-3.229578 -3.232086 14.043235\nAg Mo Br\n2 12 26\ndirect\n0.045443 0.275872 0.772205 Ag\n0.954557 0.724128 0.227795 Ag\n0.461688 0.320953 0.415393 Mo\n0.631324 0.456674 0.595267 Mo\n0.549014 0.985496 0.883890 Mo\n0.691516 0.997770 0.062399 Mo\n0.538312 0.679047 0.584607 Mo\n0.450986 0.014504 0.116110 Mo\n0.601432 0.215510 0.024331 Mo\n0.308484 0.002230 0.937601 Mo\n0.368676 0.543326 0.404733 Mo\n0.323844 0.388362 0.540352 Mo\n0.676156 0.611638 0.459648 Mo\n0.398568 0.784490 0.975669 Mo\n0.416141 0.168068 0.550281 Br\n0.510046 0.477815 0.283483 Br\n0.159041 0.254130 0.364040 Br\n0.257826 0.774486 0.800285 Br\n0.644338 0.777994 0.925584 Br\n0.234180 0.611299 0.528471 Br\n0.926799 0.771984 0.404866 Br\n0.744366 0.519077 0.063168 Br\n0.583859 0.831932 0.449719 Br\n0.162276 0.798824 0.029776 Br\n0.395286 0.054851 0.290757 Br\n0.818661 0.407569 0.732786 Br\n0.046025 0.016617 0.850865 Br\n0.255634 0.480923 0.936832 Br\n0.489954 0.522185 0.716517 Br\n0.181339 0.592431 0.267214 Br\n0.953975 0.983383 0.149135 Br\n0.538413 0.798042 0.152059 Br\n0.461587 0.201958 0.847941 Br\n0.073201 0.228016 0.595134 Br\n0.604714 0.945149 0.709243 Br\n0.355662 0.222006 0.074416 Br\n0.765820 0.388701 0.471529 Br\n0.742174 0.225514 0.199715 Br\n0.840959 0.745870 0.635960 Br\n0.837724 0.201176 0.970224 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Mo",
"density": 4.7706564881761055,
"density_atomic": 0.033362629989745,
"volume": 1198.9462465127958,
"volume_molar": 18.05055765043429,
"formula_full": "Ag2 Mo12 Br26",
"formula_reduced": "AgMo6Br13",
"formula_anonymous": "AB6C13",
"energy": -218.23009257,
"energy_per_atom": -5.455752314250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.34609257,
"band_gap": 2.0137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.463000Z",
"spacegroup": 2
}
]
}