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_reduced&page=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=12110",
"results": [
{
"id": "mp-1229015",
"created_at": "2022-09-04T14:42:06.581137Z",
"structure_string": "Ag1 Pt1\n1.0\n4.825130 -1.415215 0.000000\n4.825130 1.415215 0.000000\n4.410046 0.000000 2.415824\nAg Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Pt"
],
"chemical_system": "Ag-Pt",
"density": 15.247424066457453,
"density_atomic": 0.06061823217481185,
"volume": 32.99337391153816,
"volume_molar": 9.93453709212973,
"formula_full": "Ag1 Pt1",
"formula_reduced": "AgPt",
"formula_anonymous": "AB",
"energy": -8.97415775,
"energy_per_atom": -4.487078875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.97415775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.012000Z",
"spacegroup": 166
},
{
"id": "mp-1183209",
"created_at": "2022-09-04T14:46:16.794880Z",
"structure_string": "Ag1 Pt1\n1.0\n1.413129 -2.447611 0.000000\n1.413129 2.447611 0.000000\n0.000000 0.000000 4.800229\nAg Pt\n1 1\ndirect\n0.333333 0.666667 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"Pt"
],
"chemical_system": "Ag-Pt",
"density": 15.149805275056655,
"density_atomic": 0.06023013523883327,
"volume": 33.20596894012125,
"volume_molar": 9.99855095147991,
"formula_full": "Ag1 Pt1",
"formula_reduced": "AgPt",
"formula_anonymous": "AB",
"energy": -8.94874327,
"energy_per_atom": -4.474371635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.94874327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.956000Z",
"spacegroup": 187
},
{
"id": "mp-5470",
"created_at": "2022-09-04T14:41:22.367132Z",
"structure_string": "Ag2 P2 S6\n1.0\n3.644841 5.500437 0.000000\n-3.644841 5.500437 0.000000\n0.000000 4.457760 6.256560\nAg P S\n2 2 6\ndirect\n0.253807 0.746193 0.000000 Ag\n0.746193 0.253807 0.000000 Ag\n0.355462 0.355462 0.707408 P\n0.644538 0.644538 0.292592 P\n0.671112 0.671112 0.009489 S\n0.328888 0.328888 0.990511 S\n0.714159 0.285841 0.500000 S\n0.285841 0.714159 0.500000 S\n0.831927 0.831927 0.281002 S\n0.168073 0.168073 0.718998 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-S",
"density": 3.1115290938506903,
"density_atomic": 0.039861956240907305,
"volume": 250.8657613179997,
"volume_molar": 15.107489265215571,
"formula_full": "Ag2 P2 S6",
"formula_reduced": "AgPS3",
"formula_anonymous": "ABC3",
"energy": -45.93607009,
"energy_per_atom": -4.593607009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.91807009,
"band_gap": 1.3228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.692000Z",
"spacegroup": 12
},
{
"id": "mp-1025385",
"created_at": "2022-09-04T14:40:03.581614Z",
"structure_string": "Ag1 P1 Pt5\n1.0\n3.963015 0.000000 0.000000\n0.000000 3.963015 0.000000\n0.000000 0.000000 7.118014\nAg P Pt\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.702994 Pt\n0.000000 0.500000 0.702994 Pt\n0.500000 0.000000 0.297006 Pt\n0.000000 0.500000 0.297006 Pt\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ag",
"P",
"Pt"
],
"chemical_system": "Ag-P-Pt",
"density": 16.551072170711873,
"density_atomic": 0.06261635310384339,
"volume": 111.791882679452,
"volume_molar": 9.617520761729514,
"formula_full": "Ag1 P1 Pt5",
"formula_reduced": "AgPPt5",
"formula_anonymous": "ABC5",
"energy": -39.80123002,
"energy_per_atom": -5.685890002857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.80123002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.275000Z",
"spacegroup": 123
},
{
"id": "mp-1078079",
"created_at": "2022-09-04T14:41:11.761583Z",
"structure_string": "Ag1 P1 Pd5\n1.0\n3.968775 0.000000 0.000000\n0.000000 3.968775 0.000000\n0.000000 0.000000 7.005225\nAg P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.699530 Pd\n0.000000 0.500000 0.699530 Pd\n0.500000 0.000000 0.300470 Pd\n0.000000 0.500000 0.300470 Pd\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ag",
"P",
"Pd"
],
"chemical_system": "Ag-P-Pd",
"density": 10.097154607475742,
"density_atomic": 0.06343997372443433,
"volume": 110.34052489375327,
"volume_molar": 9.492659606320945,
"formula_full": "Ag1 P1 Pd5",
"formula_reduced": "AgPPd5",
"formula_anonymous": "ABC5",
"energy": -36.2402322,
"energy_per_atom": -5.177176028571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.2402322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.580000Z",
"spacegroup": 123
},
{
"id": "mp-1194585",
"created_at": "2022-09-04T14:39:43.808419Z",
"structure_string": "Ag8 P8 O16 F16\n1.0\n12.519760 5.735295 0.000000\n-12.519760 5.735295 0.000000\n0.000000 2.680590 5.746350\nAg P O F\n8 8 16 16\ndirect\n0.975936 0.851449 0.565680 Ag\n0.148551 0.024064 0.934320 Ag\n0.024064 0.148551 0.434320 Ag\n0.851449 0.975936 0.065680 Ag\n0.025324 0.647488 0.379348 Ag\n0.352512 0.974676 0.120652 Ag\n0.974676 0.352512 0.620652 Ag\n0.647488 0.025324 0.879348 Ag\n0.829993 0.693884 0.200168 P\n0.306116 0.170007 0.299832 P\n0.170007 0.306116 0.799832 P\n0.693884 0.829993 0.700168 P\n0.313665 0.686335 0.250000 P\n0.686335 0.313665 0.750000 P\n0.811452 0.188548 0.250000 P\n0.188548 0.811452 0.750000 P\n0.144816 0.827347 0.556407 O\n0.172653 0.855184 0.943593 O\n0.855184 0.172653 0.443593 O\n0.827347 0.144816 0.056407 O\n0.160041 0.593734 0.371856 O\n0.406266 0.839959 0.128144 O\n0.839959 0.406266 0.628144 O\n0.593734 0.160041 0.871856 O\n0.908143 0.832141 0.010125 O\n0.167859 0.091857 0.489875 O\n0.091857 0.167859 0.989875 O\n0.832141 0.908143 0.510125 O\n0.873200 0.687968 0.399556 O\n0.312032 0.126800 0.100444 O\n0.126800 0.312032 0.600444 O\n0.687968 0.873200 0.899556 O\n0.339619 0.630004 0.076379 F\n0.369996 0.660381 0.423621 F\n0.660381 0.369996 0.923621 F\n0.630004 0.339619 0.576379 F\n0.826595 0.600682 0.083283 F\n0.399318 0.173405 0.416717 F\n0.173405 0.399318 0.916717 F\n0.600682 0.826595 0.583283 F\n0.671656 0.609090 0.294215 F\n0.390910 0.328344 0.205785 F\n0.328344 0.390910 0.705785 F\n0.609090 0.671656 0.794215 F\n0.884799 0.343726 0.138471 F\n0.656274 0.115201 0.361529 F\n0.115201 0.656274 0.861529 F\n0.343726 0.884799 0.638471 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"P",
"O",
"F"
],
"chemical_system": "Ag-F-O-P",
"density": 3.3618155160476966,
"density_atomic": 0.05816575937623574,
"volume": 825.2277717122167,
"volume_molar": 10.353412083983573,
"formula_full": "Ag8 P8 O16 F16",
"formula_reduced": "AgP(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -284.4196012,
"energy_per_atom": -5.925408358333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.0356012,
"band_gap": 1.9686,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.212000Z",
"spacegroup": 15
},
{
"id": "mp-1352343",
"created_at": "2022-09-04T14:45:42.619239Z",
"structure_string": "Ag8 P8 O32\n1.0\n5.107916 0.000000 0.000000\n-2.546910 9.402148 0.000000\n-2.546461 -2.207438 15.045843\nAg P O\n8 8 32\ndirect\n0.616500 0.770274 0.972626 Ag\n0.384666 0.731923 0.527687 Ag\n0.383500 0.229726 0.027374 Ag\n0.000000 0.500000 0.000000 Ag\n0.615334 0.268077 0.472313 Ag\n0.581234 0.251202 0.250117 Ag\n0.418766 0.748798 0.749883 Ag\n0.000000 0.000000 0.500000 Ag\n0.382833 0.432774 0.867302 P\n0.809924 0.587391 0.616833 P\n0.617167 0.567226 0.132698 P\n0.896305 0.087743 0.117436 P\n0.419232 0.933009 0.366589 P\n0.580768 0.066991 0.633411 P\n0.190076 0.412609 0.383167 P\n0.103695 0.912257 0.882564 P\n0.907814 0.607849 0.104284 O\n0.216004 0.072632 0.917431 O\n0.307759 0.107428 0.605878 O\n0.918058 0.688156 0.552156 O\n0.419278 0.612127 0.056388 O\n0.013190 0.602017 0.705802 O\n0.169896 0.807114 0.946273 O\n0.225357 0.122758 0.135575 O\n0.081942 0.311844 0.447844 O\n0.726375 0.424290 0.583702 O\n0.505252 0.399393 0.131317 O\n0.275322 0.865245 0.273915 O\n0.783996 0.927368 0.082569 O\n0.539282 0.627150 0.636253 O\n0.092186 0.392151 0.895716 O\n0.494748 0.600607 0.868683 O\n0.375486 0.365016 0.775158 O\n0.830104 0.192886 0.053727 O\n0.529724 0.899221 0.633006 O\n0.724678 0.134755 0.726085 O\n0.460718 0.372850 0.363747 O\n0.743663 0.108106 0.554617 O\n0.774643 0.877242 0.864425 O\n0.800682 0.106815 0.206596 O\n0.273625 0.575710 0.416298 O\n0.692241 0.892572 0.394122 O\n0.624514 0.634984 0.224842 O\n0.256337 0.891894 0.445383 O\n0.580722 0.387873 0.943612 O\n0.199318 0.893185 0.793404 O\n0.986810 0.397983 0.294198 O\n0.470276 0.100779 0.366994 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P",
"density": 3.7291031200938796,
"density_atomic": 0.06642841371996629,
"volume": 722.5823606498783,
"volume_molar": 9.065609763597193,
"formula_full": "Ag8 P8 O32",
"formula_reduced": "AgPO4",
"formula_anonymous": "ABC4",
"energy": -301.05638023,
"energy_per_atom": -6.272007921458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.07238023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.108000Z",
"spacegroup": 2
},
{
"id": "mp-18702",
"created_at": "2022-09-04T14:39:05.355367Z",
"structure_string": "Ag8 P8 O24\n1.0\n6.053561 0.000000 0.000000\n0.000000 7.502925 0.000000\n0.000000 6.920420 12.404228\nAg P O\n8 8 24\ndirect\n0.411267 0.265254 0.466499 Ag\n0.911267 0.734746 0.033501 Ag\n0.588733 0.734746 0.533501 Ag\n0.088733 0.265254 0.966499 Ag\n0.839605 0.500917 0.375660 Ag\n0.339605 0.499083 0.124340 Ag\n0.160395 0.499083 0.624340 Ag\n0.660395 0.500917 0.875660 Ag\n0.113810 0.932659 0.388722 P\n0.613810 0.067341 0.111278 P\n0.886190 0.067341 0.611278 P\n0.386190 0.932659 0.888722 P\n0.319952 0.741045 0.275247 P\n0.819952 0.258955 0.224753 P\n0.680048 0.258955 0.724753 P\n0.180048 0.741045 0.775247 P\n0.973209 0.745377 0.454431 O\n0.473209 0.254623 0.045569 O\n0.026791 0.254623 0.545569 O\n0.526791 0.745377 0.954431 O\n0.300404 0.978479 0.443303 O\n0.800404 0.021521 0.056697 O\n0.699596 0.021521 0.556697 O\n0.199596 0.978479 0.943303 O\n0.962678 0.135126 0.333317 O\n0.462678 0.864874 0.166683 O\n0.037322 0.864874 0.666683 O\n0.537322 0.135126 0.833317 O\n0.469516 0.630085 0.372383 O\n0.969516 0.369915 0.127617 O\n0.530484 0.369915 0.627617 O\n0.030484 0.630085 0.872383 O\n0.346965 0.618169 0.752411 O\n0.846965 0.381831 0.747589 O\n0.653035 0.381831 0.247589 O\n0.153035 0.618169 0.252411 O\n0.298730 0.928671 0.781469 O\n0.798730 0.071329 0.718531 O\n0.701270 0.071329 0.218531 O\n0.201270 0.928671 0.281469 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P",
"density": 4.405528864622029,
"density_atomic": 0.07099842632914569,
"volume": 563.3927689405635,
"volume_molar": 8.482076394315575,
"formula_full": "Ag8 P8 O24",
"formula_reduced": "AgPO3",
"formula_anonymous": "ABC3",
"energy": -263.14028006,
"energy_per_atom": -6.5785070015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.65228006,
"band_gap": 1.9166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.013000Z",
"spacegroup": 14
},
{
"id": "mp-775762",
"created_at": "2022-09-04T14:46:24.403196Z",
"structure_string": "Ag4 P4 O12\n1.0\n4.050258 0.000000 0.000000\n0.000000 5.872686 0.000000\n0.000000 4.391681 11.129573\nAg P O\n4 4 12\ndirect\n0.859633 0.318131 0.909525 Ag\n0.359633 0.681869 0.590475 Ag\n0.640367 0.318131 0.409525 Ag\n0.140367 0.681869 0.090475 Ag\n0.511785 0.845309 0.828956 P\n0.011785 0.154691 0.671044 P\n0.988215 0.845309 0.328956 P\n0.488215 0.154691 0.171044 P\n0.680781 0.853912 0.939080 O\n0.350508 0.613148 0.829735 O\n0.257161 0.074915 0.787067 O\n0.757161 0.925085 0.712933 O\n0.850508 0.386852 0.670265 O\n0.180781 0.146088 0.560920 O\n0.819219 0.853912 0.439080 O\n0.149492 0.613148 0.329735 O\n0.242839 0.074915 0.287067 O\n0.742839 0.925085 0.212933 O\n0.649492 0.386852 0.170265 O\n0.319219 0.146088 0.060920 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P",
"density": 4.6879325281271225,
"density_atomic": 0.07554957474164564,
"volume": 264.7268375552521,
"volume_molar": 7.971111393536911,
"formula_full": "Ag4 P4 O12",
"formula_reduced": "AgPO3",
"formula_anonymous": "ABC3",
"energy": -130.66124345999998,
"energy_per_atom": -6.533062172999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.41724346,
"band_gap": 2.3488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.777000Z",
"spacegroup": 14
},
{
"id": "mp-1189095",
"created_at": "2022-09-04T14:47:34.704141Z",
"structure_string": "Ag3 P3 N6 O6\n1.0\n2.903737 -5.029420 0.000000\n2.903737 5.029420 0.000000\n0.000000 0.000000 12.104038\nAg P N O\n3 3 6 6\ndirect\n0.893881 0.893881 0.000000 Ag\n0.000000 0.106119 0.666667 Ag\n0.106119 0.000000 0.333333 Ag\n0.422300 0.000000 0.833333 P\n0.577700 0.577700 0.500000 P\n0.000000 0.422300 0.166667 P\n0.752203 0.112057 0.805002 N\n0.359853 0.247797 0.471669 N\n0.887943 0.640147 0.138336 N\n0.247797 0.359853 0.528331 N\n0.112057 0.752203 0.194998 N\n0.640147 0.887943 0.861664 N\n0.748358 0.645578 0.600769 O\n0.897220 0.251642 0.267435 O\n0.354422 0.102780 0.934102 O\n0.251642 0.897220 0.732565 O\n0.645578 0.748358 0.399231 O\n0.102780 0.354422 0.065898 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ag",
"P",
"N",
"O"
],
"chemical_system": "Ag-N-O-P",
"density": 2.8020093507691013,
"density_atomic": 0.05091398004633888,
"volume": 353.53747602559196,
"volume_molar": 11.828069136451335,
"formula_full": "Ag3 P3 N6 O6",
"formula_reduced": "AgP(NO)2",
"formula_anonymous": "ABC2D2",
"energy": -115.29895296,
"energy_per_atom": -6.405497386666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.01095296,
"band_gap": 1.1378,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.364000Z",
"spacegroup": 152
},
{
"id": "mp-1201487",
"created_at": "2022-09-04T14:41:10.759639Z",
"structure_string": "Ag12 P12 H12 N12 O24\n1.0\n7.960332 0.000000 0.000000\n0.000000 10.091973 0.000000\n0.000000 3.480379 11.355857\nAg P H N O\n12 12 12 12 24\ndirect\n0.557814 0.730112 0.241327 Ag\n0.057814 0.769888 0.758673 Ag\n0.442186 0.269888 0.758673 Ag\n0.942186 0.230112 0.241327 Ag\n0.579235 0.439676 0.144962 Ag\n0.079235 0.060324 0.855038 Ag\n0.420765 0.560324 0.855038 Ag\n0.920765 0.939676 0.144962 Ag\n0.646242 0.337998 0.441776 Ag\n0.146242 0.162002 0.558224 Ag\n0.353758 0.662002 0.558224 Ag\n0.853758 0.837998 0.441776 Ag\n0.943958 0.578570 0.264989 P\n0.443958 0.921430 0.735011 P\n0.056042 0.421430 0.735011 P\n0.556042 0.078570 0.264989 P\n0.222410 0.629275 0.085444 P\n0.722409 0.870725 0.914556 P\n0.777590 0.370725 0.914556 P\n0.277590 0.129275 0.085444 P\n0.280961 0.449635 0.329194 P\n0.780961 0.050365 0.670806 P\n0.719039 0.550365 0.670806 P\n0.219039 0.949635 0.329194 P\n0.938212 0.646158 0.057091 H\n0.438212 0.853842 0.942909 H\n0.061788 0.353842 0.942909 H\n0.561788 0.146158 0.057091 H\n0.252053 0.393241 0.153191 H\n0.752053 0.106759 0.846809 H\n0.747947 0.606759 0.846809 H\n0.247947 0.893241 0.153191 H\n0.164272 0.640962 0.361601 H\n0.664272 0.859038 0.638399 H\n0.835728 0.359038 0.638399 H\n0.335728 0.140962 0.361601 H\n0.020581 0.633308 0.125854 N\n0.520581 0.866692 0.874146 N\n0.979419 0.366692 0.874146 N\n0.479419 0.133308 0.125854 N\n0.301469 0.476493 0.178217 N\n0.801469 0.023507 0.821783 N\n0.698531 0.523507 0.821783 N\n0.198531 0.976493 0.178217 N\n0.121739 0.551755 0.344470 N\n0.621739 0.948245 0.655530 N\n0.878261 0.448245 0.655530 N\n0.378261 0.051755 0.344470 N\n0.849114 0.693806 0.295803 O\n0.349114 0.806194 0.704197 O\n0.150886 0.306194 0.704197 O\n0.650886 0.193806 0.295803 O\n0.845638 0.445270 0.279790 O\n0.345638 0.054730 0.720210 O\n0.154362 0.554730 0.720210 O\n0.654362 0.945270 0.279790 O\n0.324181 0.747069 0.107068 O\n0.824181 0.752931 0.892932 O\n0.675819 0.252931 0.892932 O\n0.175819 0.247069 0.107068 O\n0.217661 0.615458 0.962047 O\n0.717661 0.884542 0.037953 O\n0.782339 0.384542 0.037953 O\n0.282339 0.115458 0.962047 O\n0.435771 0.505882 0.373811 O\n0.935771 0.994118 0.626189 O\n0.564229 0.494118 0.626189 O\n0.064229 0.005882 0.373811 O\n0.238820 0.297100 0.377685 O\n0.738820 0.202900 0.622315 O\n0.761180 0.702900 0.622315 O\n0.261180 0.797100 0.377685 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P",
"density": 4.05955431168489,
"density_atomic": 0.07892331532966608,
"volume": 912.2779459941959,
"volume_molar": 7.630369726417674,
"formula_full": "Ag12 P12 H12 N12 O24",
"formula_reduced": "AgPHNO2",
"formula_anonymous": "ABCDE2",
"energy": -449.71518527,
"energy_per_atom": -6.246044239861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.89518527,
"band_gap": 2.2209000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.639000Z",
"spacegroup": 14
},
{
"id": "mp-1247850",
"created_at": "2022-09-04T14:46:25.356660Z",
"structure_string": "Ag4 P4 H24 N8 F24\n1.0\n7.423434 0.068536 0.148008\n0.039790 8.582185 -0.016941\n0.078371 0.037376 13.286155\nAg P H N F\n4 4 24 8 24\ndirect\n0.932507 0.999509 0.001518 Ag\n0.549229 0.500570 0.500801 Ag\n0.536938 0.000921 0.001393 Ag\n0.946075 0.497251 0.499765 Ag\n0.500577 0.411865 0.173309 P\n0.498717 0.589095 0.827998 P\n0.003227 0.089270 0.672610 P\n0.997870 0.911575 0.324507 P\n0.420631 0.213764 0.545336 H\n0.418748 0.980148 0.195462 H\n0.522045 0.205136 0.433152 H\n0.501427 0.799430 0.560748 H\n0.491624 0.994743 0.800979 H\n0.487664 0.180466 0.835622 H\n0.490478 0.793856 0.436709 H\n0.497250 0.806674 0.160270 H\n0.637045 0.943214 0.193704 H\n0.642940 0.199838 0.535536 H\n0.680125 0.086969 0.818825 H\n0.688400 0.792905 0.490386 H\n0.812653 0.701474 0.994225 H\n0.809262 0.298894 0.008583 H\n0.822555 0.412019 0.316374 H\n0.823348 0.590431 0.685392 H\n0.997121 0.293318 0.938938 H\n0.011963 0.708807 0.936289 H\n0.013367 0.318935 0.334572 H\n0.011940 0.490923 0.697985 H\n0.013272 0.504695 0.299952 H\n0.015982 0.676196 0.662388 H\n0.006346 0.290762 0.063160 H\n0.997634 0.704041 0.060673 H\n0.938914 0.747734 0.997674 N\n0.531185 0.249203 0.504193 N\n0.559277 0.752442 0.496959 N\n0.550752 0.075073 0.845857 N\n0.520598 0.923763 0.156311 N\n0.936570 0.251323 0.003193 N\n0.948793 0.424160 0.344273 N\n0.949823 0.573200 0.654611 N\n0.159123 0.962816 0.638124 F\n0.154377 0.031698 0.357904 F\n0.158970 0.213675 0.703740 F\n0.153037 0.782453 0.290624 F\n0.347271 0.284951 0.207291 F\n0.341234 0.714586 0.795885 F\n0.343385 0.534629 0.140486 F\n0.345137 0.464643 0.862718 F\n0.494775 0.485016 0.288087 F\n0.511565 0.337336 0.060104 F\n0.500059 0.664040 0.940848 F\n0.501782 0.515880 0.713206 F\n0.657014 0.537470 0.140777 F\n0.659358 0.465866 0.858231 F\n0.660036 0.288177 0.208308 F\n0.653921 0.714845 0.790534 F\n0.845913 0.217096 0.708778 F\n0.840502 0.790748 0.289242 F\n0.840199 0.038994 0.357420 F\n0.844747 0.967463 0.642773 F\n0.001953 0.017829 0.787496 F\n0.001531 0.162999 0.559057 F\n0.988514 0.836297 0.437909 F\n0.004729 0.985899 0.210226 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ag",
"P",
"H",
"N",
"F"
],
"chemical_system": "Ag-F-H-N-P",
"density": 2.251618629597248,
"density_atomic": 0.07562147238228174,
"volume": 846.3204693564697,
"volume_molar": 7.963532803959261,
"formula_full": "Ag4 P4 H24 N8 F24",
"formula_reduced": "AgPH6(NF3)2",
"formula_anonymous": "ABC2D6E6",
"energy": -328.76474598,
"energy_per_atom": -5.1369491559375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.78874598,
"band_gap": 3.2454,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.692000Z",
"spacegroup": 1
}
]
}