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=12110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=12108",
"results": [
{
"id": "mp-600237",
"created_at": "2022-09-04T14:41:52.516272Z",
"structure_string": "Ag8 C16 O16\n1.0\n3.604441 10.166326 0.000000\n-3.604441 10.166326 0.000000\n0.000000 1.794824 7.421636\nAg C O\n8 16 16\ndirect\n0.077444 0.095675 0.056090 Ag\n0.921212 0.910583 0.441243 Ag\n0.904325 0.922556 0.943910 Ag\n0.089417 0.078788 0.558757 Ag\n0.533978 0.154382 0.188408 Ag\n0.149137 0.539382 0.689935 Ag\n0.845618 0.466022 0.811592 Ag\n0.460618 0.850863 0.310065 Ag\n0.388669 0.019109 0.771669 C\n0.458681 0.445686 0.836025 C\n0.607468 0.991169 0.730256 C\n0.445103 0.459757 0.335444 C\n0.008831 0.392532 0.269744 C\n0.504398 0.005158 0.612359 C\n0.633206 0.355565 0.229343 C\n0.354781 0.633311 0.729029 C\n0.980891 0.611331 0.228331 C\n0.644435 0.366794 0.770657 C\n0.000056 0.508447 0.113889 C\n0.540243 0.554897 0.664556 C\n0.554314 0.541319 0.163975 C\n0.491553 0.999944 0.886111 C\n0.994842 0.495602 0.387641 C\n0.366689 0.645219 0.270971 C\n0.253442 0.040675 0.792695 O\n0.827409 0.203550 0.800734 O\n0.998963 0.513463 0.947606 O\n0.512095 0.002631 0.446377 O\n0.400530 0.384938 0.934252 O\n0.175112 0.795469 0.704063 O\n0.486537 0.001037 0.052394 O\n0.796450 0.172591 0.199266 O\n0.997369 0.487905 0.553623 O\n0.959325 0.746558 0.207305 O\n0.600783 0.614421 0.564129 O\n0.034061 0.258401 0.295091 O\n0.204531 0.824888 0.295937 O\n0.385579 0.399217 0.435871 O\n0.741599 0.965939 0.704909 O\n0.615062 0.599470 0.065748 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 4.002724513097296,
"density_atomic": 0.07354080718862513,
"volume": 543.9157051595018,
"volume_molar": 8.188842345112947,
"formula_full": "Ag8 C16 O16",
"formula_reduced": "Ag(CO)2",
"formula_anonymous": "AB2C2",
"energy": -274.57772095,
"energy_per_atom": -6.864443023750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58572095,
"band_gap": 0.7095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.183000Z",
"spacegroup": 5
},
{
"id": "mp-1199990",
"created_at": "2022-09-04T14:48:18.401655Z",
"structure_string": "Ag8 C16 I12 N4\n1.0\n7.459254 0.000000 0.000000\n0.000000 9.248276 0.000000\n0.000000 0.000000 17.118850\nAg C I N\n8 16 12 4\ndirect\n0.544804 0.531222 0.417976 Ag\n0.955196 0.968778 0.917976 Ag\n0.044804 0.468778 0.582024 Ag\n0.455196 0.031222 0.082024 Ag\n0.455196 0.468778 0.582024 Ag\n0.044804 0.031222 0.082024 Ag\n0.955196 0.531222 0.417976 Ag\n0.544804 0.968778 0.917976 Ag\n0.250000 0.901302 0.543115 C\n0.250000 0.598698 0.043115 C\n0.750000 0.098698 0.456885 C\n0.750000 0.401302 0.956885 C\n0.250000 0.032125 0.723730 C\n0.250000 0.467875 0.223730 C\n0.750000 0.967875 0.276270 C\n0.750000 0.532125 0.776270 C\n0.378386 0.890836 0.602372 C\n0.121614 0.609164 0.102372 C\n0.878386 0.109164 0.397628 C\n0.621614 0.390836 0.897628 C\n0.621614 0.109164 0.397628 C\n0.878386 0.390836 0.897628 C\n0.121614 0.890836 0.602372 C\n0.378386 0.609164 0.102372 C\n0.750000 0.542226 0.284509 I\n0.750000 0.957774 0.784509 I\n0.250000 0.457774 0.715491 I\n0.250000 0.042226 0.215491 I\n0.750000 0.649857 0.553463 I\n0.750000 0.850143 0.053463 I\n0.250000 0.350143 0.446537 I\n0.250000 0.149857 0.946537 I\n0.250000 0.860191 0.425501 I\n0.250000 0.639809 0.925501 I\n0.750000 0.139809 0.574499 I\n0.750000 0.360191 0.074499 I\n0.250000 0.951959 0.666826 N\n0.250000 0.548041 0.166826 N\n0.750000 0.048041 0.333174 N\n0.750000 0.451959 0.833174 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ag",
"C",
"I",
"N"
],
"chemical_system": "Ag-C-I-N",
"density": 3.703681638954194,
"density_atomic": 0.03387109421225889,
"volume": 1180.9479714275924,
"volume_molar": 17.779587285433546,
"formula_full": "Ag8 C16 I12 N4",
"formula_reduced": "Ag2C4I3N",
"formula_anonymous": "AB2C3D4",
"energy": -187.14825746,
"energy_per_atom": -4.6787064365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.15625746,
"band_gap": 1.0895,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.511000Z",
"spacegroup": 62
},
{
"id": "mp-725087",
"created_at": "2022-09-04T14:42:13.145720Z",
"structure_string": "Ag8 C16 Br12 N4\n1.0\n7.111520 0.000000 0.000000\n0.000000 9.552456 0.000000\n0.000000 0.000000 14.840282\nAg C Br N\n8 16 12 4\ndirect\n0.493971 0.098633 0.595960 Ag\n0.006029 0.401367 0.095960 Ag\n0.993971 0.901367 0.404040 Ag\n0.506029 0.598633 0.904040 Ag\n0.506029 0.901367 0.404040 Ag\n0.993971 0.598633 0.904040 Ag\n0.006029 0.098633 0.595960 Ag\n0.493971 0.401367 0.095960 Ag\n0.250000 0.406356 0.679616 C\n0.250000 0.093644 0.179616 C\n0.750000 0.593644 0.320384 C\n0.750000 0.906356 0.820384 C\n0.250000 0.490390 0.600008 C\n0.250000 0.009610 0.100008 C\n0.750000 0.509610 0.399992 C\n0.750000 0.990390 0.899992 C\n0.137144 0.617814 0.626904 C\n0.362856 0.882186 0.126904 C\n0.637144 0.382186 0.373096 C\n0.862856 0.117814 0.873096 C\n0.862856 0.382186 0.373096 C\n0.637144 0.117814 0.873096 C\n0.362856 0.617814 0.626904 C\n0.137144 0.882186 0.126904 C\n0.250000 0.129034 0.454529 Br\n0.250000 0.370966 0.954529 Br\n0.750000 0.870966 0.545471 Br\n0.750000 0.629034 0.045471 Br\n0.750000 0.291670 0.598691 Br\n0.750000 0.208330 0.098691 Br\n0.250000 0.708330 0.401309 Br\n0.250000 0.791670 0.901309 Br\n0.250000 0.977621 0.698601 Br\n0.250000 0.522379 0.198601 Br\n0.750000 0.022379 0.301399 Br\n0.750000 0.477621 0.801399 Br\n0.250000 0.551290 0.706781 N\n0.250000 0.948710 0.206781 N\n0.750000 0.448710 0.293219 N\n0.750000 0.051290 0.793219 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ag",
"C",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-N",
"density": 3.409557706414568,
"density_atomic": 0.03967713964533382,
"volume": 1008.1371882537946,
"volume_molar": 15.177860132637425,
"formula_full": "Ag8 C16 Br12 N4",
"formula_reduced": "Ag2C4Br3N",
"formula_anonymous": "AB2C3D4",
"energy": -180.19560756,
"energy_per_atom": -4.504890189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.34360756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.8548642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.233000Z",
"spacegroup": 62
},
{
"id": "mp-556345",
"created_at": "2022-09-04T14:41:23.423669Z",
"structure_string": "Ag8 Br4 N4 O12\n1.0\n5.156860 0.000000 0.000000\n0.000000 6.905731 0.000000\n0.000000 0.000000 13.260761\nAg Br N O\n8 4 4 12\ndirect\n0.250000 0.354106 0.245321 Ag\n0.250000 0.747859 0.531246 Ag\n0.750000 0.752141 0.031246 Ag\n0.750000 0.252141 0.468754 Ag\n0.750000 0.145894 0.745321 Ag\n0.750000 0.645894 0.754679 Ag\n0.250000 0.247859 0.968754 Ag\n0.250000 0.854106 0.254679 Ag\n0.750000 0.888006 0.591759 Br\n0.250000 0.611994 0.091759 Br\n0.750000 0.388006 0.908241 Br\n0.250000 0.111994 0.408241 Br\n0.250000 0.856322 0.852304 N\n0.250000 0.356322 0.647696 N\n0.750000 0.143678 0.147696 N\n0.750000 0.643678 0.352304 N\n0.250000 0.213230 0.707366 O\n0.036951 0.429668 0.617582 O\n0.750000 0.786770 0.292634 O\n0.463049 0.429668 0.617582 O\n0.036951 0.929668 0.882418 O\n0.463049 0.929668 0.882418 O\n0.250000 0.713230 0.792634 O\n0.750000 0.286770 0.207366 O\n0.536951 0.070332 0.117582 O\n0.963049 0.570332 0.382418 O\n0.963049 0.070332 0.117582 O\n0.536951 0.570332 0.382418 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-N-O",
"density": 5.030349553075043,
"density_atomic": 0.059291793192201445,
"volume": 472.2407350581327,
"volume_molar": 10.156786354021223,
"formula_full": "Ag8 Br4 N4 O12",
"formula_reduced": "Ag2BrNO3",
"formula_anonymous": "ABC2D3",
"energy": -140.36190222,
"energy_per_atom": -5.012925079285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.98190222,
"band_gap": 1.6045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.498000Z",
"spacegroup": 62
},
{
"id": "mp-559071",
"created_at": "2022-09-04T14:40:05.411295Z",
"structure_string": "Ag8 Bi8 S12 Cl8\n1.0\n-7.317419 0.000000 0.000000\n0.365834 11.174938 0.000000\n-0.067920 -2.940676 -11.035463\nAg Bi S Cl\n8 8 12 8\ndirect\n0.513642 0.709712 0.300421 Ag\n0.983156 0.309268 0.204361 Ag\n0.254817 0.505414 0.352074 Ag\n0.745183 0.494586 0.647926 Ag\n0.255879 0.494460 0.851982 Ag\n0.744121 0.505540 0.148018 Ag\n0.016844 0.690732 0.795639 Ag\n0.486358 0.290288 0.699579 Ag\n0.926682 0.798700 0.487106 Bi\n0.109881 0.797952 0.158105 Bi\n0.388313 0.205481 0.015672 Bi\n0.611687 0.794519 0.984328 Bi\n0.890119 0.202048 0.841895 Bi\n0.073318 0.201300 0.512894 Bi\n0.572902 0.200328 0.340331 Bi\n0.427098 0.799672 0.659669 Bi\n0.992994 0.366851 0.717983 S\n0.381233 0.340643 0.513948 S\n0.097401 0.346972 0.013404 S\n0.007006 0.633149 0.282017 S\n0.403867 0.654917 0.089049 S\n0.874969 0.343420 0.414810 S\n0.494058 0.369202 0.220776 S\n0.596133 0.345083 0.910951 S\n0.505942 0.630798 0.779224 S\n0.902599 0.653028 0.986596 S\n0.618767 0.659357 0.486052 S\n0.125031 0.656580 0.585190 S\n0.786758 0.894784 0.763432 Cl\n0.722161 0.093131 0.567226 Cl\n0.213242 0.105216 0.236568 Cl\n0.736597 0.101858 0.059538 Cl\n0.234692 0.095600 0.739025 Cl\n0.263403 0.898142 0.940462 Cl\n0.765308 0.904400 0.260975 Cl\n0.277839 0.906869 0.432774 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Bi-Cl-S",
"density": 5.894385992000153,
"density_atomic": 0.03989412055980856,
"volume": 902.3886100216055,
"volume_molar": 15.095308971585707,
"formula_full": "Ag8 Bi8 S12 Cl8",
"formula_reduced": "Ag2Bi2S3Cl2",
"formula_anonymous": "A2B2C2D3",
"energy": -145.23970059,
"energy_per_atom": -4.0344361275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.29170059,
"band_gap": 1.6367999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.707000Z",
"spacegroup": 2
},
{
"id": "mp-561113",
"created_at": "2022-09-04T14:44:59.292845Z",
"structure_string": "Ag8 Bi4 O12\n1.0\n6.359449 0.000000 0.000000\n0.000000 6.123629 0.000000\n0.000000 5.822367 9.783089\nAg Bi O\n8 4 12\ndirect\n0.238480 0.229616 0.513830 Ag\n0.502433 0.232657 0.746580 Ag\n0.995620 0.281857 0.255137 Ag\n0.240184 0.750075 0.496629 Ag\n0.759816 0.750075 0.996629 Ag\n0.004380 0.281857 0.755137 Ag\n0.497567 0.232657 0.246580 Ag\n0.761520 0.229616 0.013830 Ag\n0.263293 0.601830 0.894289 Bi\n0.736707 0.601830 0.394289 Bi\n0.749492 0.898273 0.602846 Bi\n0.250508 0.898273 0.102846 Bi\n0.553162 0.846167 0.770260 O\n0.081272 0.888011 0.932314 O\n0.563354 0.626631 0.568357 O\n0.998886 0.662296 0.735429 O\n0.446838 0.846167 0.270260 O\n0.449602 0.221505 0.951838 O\n0.918728 0.888011 0.432314 O\n0.920450 0.245382 0.565412 O\n0.550398 0.221505 0.451838 O\n0.079550 0.245382 0.065412 O\n0.436646 0.626631 0.068357 O\n0.001114 0.662296 0.235429 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 8.24145910187676,
"density_atomic": 0.06299511561482482,
"volume": 380.9819184513412,
"volume_molar": 9.559694749703407,
"formula_full": "Ag8 Bi4 O12",
"formula_reduced": "Ag2BiO3",
"formula_anonymous": "AB2C3",
"energy": -119.66470473,
"energy_per_atom": -4.98602936375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.42070472999998,
"band_gap": 0.5211999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.007000Z",
"spacegroup": 7
},
{
"id": "mp-23558",
"created_at": "2022-09-04T14:39:27.431330Z",
"structure_string": "Ag8 Bi4 O12\n1.0\n6.160400 0.000000 0.000000\n0.000000 6.349772 0.000000\n0.000000 0.000000 9.767620\nAg Bi O\n8 4 12\ndirect\n0.970546 0.751547 0.251954 Ag\n0.746591 0.000382 0.496422 Ag\n0.246591 0.499618 0.996422 Ag\n0.753409 0.500382 0.996422 Ag\n0.529454 0.251547 0.751954 Ag\n0.470546 0.748453 0.751954 Ag\n0.029454 0.248453 0.251954 Ag\n0.253409 0.999618 0.496422 Ag\n0.000000 0.000000 0.896741 Bi\n0.500000 0.500000 0.396741 Bi\n0.000000 0.500000 0.604156 Bi\n0.500000 0.000000 0.104156 Bi\n0.891076 0.223088 0.744859 O\n0.108924 0.776912 0.744859 O\n0.608924 0.723088 0.244859 O\n0.391076 0.276912 0.244859 O\n0.694740 0.819387 0.932871 O\n0.305260 0.180613 0.932871 O\n0.805260 0.319387 0.432871 O\n0.194740 0.680613 0.432871 O\n0.323321 0.316247 0.558375 O\n0.823321 0.183753 0.058375 O\n0.176679 0.816247 0.058375 O\n0.676679 0.683753 0.558375 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 8.217745232464011,
"density_atomic": 0.06281385427179506,
"volume": 382.0813143570555,
"volume_molar": 9.587281070099987,
"formula_full": "Ag8 Bi4 O12",
"formula_reduced": "Ag2BiO3",
"formula_anonymous": "AB2C3",
"energy": -119.69464122,
"energy_per_atom": -4.9872767174999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.45064122,
"band_gap": 0.3872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.854000Z",
"spacegroup": 34
},
{
"id": "mp-558712",
"created_at": "2022-09-04T14:41:49.663190Z",
"structure_string": "Ag8 Bi4 O12\n1.0\n6.135074 0.000000 0.000000\n0.000000 6.332451 0.000000\n0.000000 0.000000 9.849262\nAg Bi O\n8 4 12\ndirect\n0.722294 0.750000 0.250000 Ag\n0.500000 0.000000 0.500000 Ag\n0.222294 0.750000 0.750000 Ag\n0.777706 0.250000 0.250000 Ag\n0.000000 0.000000 0.500000 Ag\n0.277706 0.250000 0.750000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.250000 0.500000 0.395928 Bi\n0.750000 0.500000 0.604072 Bi\n0.750000 0.000000 0.895928 Bi\n0.250000 0.000000 0.104072 Bi\n0.435105 0.682581 0.561984 O\n0.564895 0.182581 0.061984 O\n0.935105 0.817419 0.061984 O\n0.435105 0.817419 0.938016 O\n0.935105 0.682581 0.438016 O\n0.354825 0.750000 0.250000 O\n0.064895 0.182581 0.938016 O\n0.145175 0.250000 0.250000 O\n0.645175 0.250000 0.750000 O\n0.564895 0.317419 0.438016 O\n0.854825 0.750000 0.750000 O\n0.064895 0.317419 0.561984 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-O",
"density": 8.205652827985512,
"density_atomic": 0.06272142374356363,
"volume": 382.644375199835,
"volume_molar": 9.601409535315247,
"formula_full": "Ag8 Bi4 O12",
"formula_reduced": "Ag2BiO3",
"formula_anonymous": "AB2C3",
"energy": -119.59327236,
"energy_per_atom": -4.983053015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.34927236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.716000Z",
"spacegroup": 52
},
{
"id": "mp-24058",
"created_at": "2022-09-04T14:45:52.696232Z",
"structure_string": "Ag8 B8 H16 O8 F32\n1.0\n7.979650 0.000000 0.000000\n0.000000 8.059208 0.000000\n0.000000 0.000000 13.479513\nAg B H O F\n8 8 16 8 32\ndirect\n0.893175 0.235496 0.161579 Ag\n0.393175 0.764504 0.338421 Ag\n0.606825 0.735496 0.838421 Ag\n0.106825 0.264504 0.661579 Ag\n0.106825 0.764504 0.838421 Ag\n0.606825 0.235496 0.661579 Ag\n0.393175 0.264504 0.161579 Ag\n0.893175 0.735496 0.338421 Ag\n0.618548 0.349629 0.378427 B\n0.618548 0.849629 0.121573 B\n0.118548 0.150371 0.378427 B\n0.881452 0.349629 0.878427 B\n0.381452 0.650371 0.621573 B\n0.381452 0.150371 0.878427 B\n0.881452 0.849629 0.621573 B\n0.118548 0.650371 0.121573 B\n0.658710 0.396298 0.037970 H\n0.158710 0.603702 0.462030 H\n0.841290 0.896298 0.962030 H\n0.341290 0.103702 0.537970 H\n0.341290 0.603702 0.962030 H\n0.841290 0.396298 0.537970 H\n0.158710 0.103702 0.037970 H\n0.658710 0.896298 0.462030 H\n0.840975 0.005102 0.864835 H\n0.340975 0.994898 0.635165 H\n0.340975 0.494898 0.864835 H\n0.840975 0.505102 0.635165 H\n0.159025 0.994898 0.135165 H\n0.659025 0.005102 0.364835 H\n0.659025 0.505102 0.135165 H\n0.159025 0.494898 0.364835 H\n0.651482 0.389588 0.110800 O\n0.848518 0.889588 0.889200 O\n0.348518 0.110412 0.610800 O\n0.348518 0.610412 0.889200 O\n0.848518 0.389588 0.610800 O\n0.151482 0.110412 0.110800 O\n0.651482 0.889588 0.389200 O\n0.151482 0.610412 0.389200 O\n0.668353 0.209886 0.318800 F\n0.168353 0.290114 0.318800 F\n0.831647 0.209886 0.818800 F\n0.331647 0.790114 0.681200 F\n0.537922 0.792180 0.035896 F\n0.831647 0.709886 0.681200 F\n0.168353 0.790114 0.181200 F\n0.668353 0.709886 0.181200 F\n0.510542 0.949690 0.179541 F\n0.010542 0.050310 0.320459 F\n0.989458 0.449690 0.820459 F\n0.489458 0.550310 0.679541 F\n0.489458 0.050310 0.820459 F\n0.989458 0.949690 0.679541 F\n0.764087 0.441579 0.405264 F\n0.510542 0.449690 0.320459 F\n0.264087 0.558421 0.094736 F\n0.735913 0.941579 0.594736 F\n0.235913 0.058421 0.905264 F\n0.235913 0.558421 0.594736 F\n0.735913 0.441579 0.905264 F\n0.264087 0.058421 0.405264 F\n0.764087 0.941579 0.094736 F\n0.537922 0.292180 0.464104 F\n0.037922 0.707820 0.035896 F\n0.962078 0.792180 0.535896 F\n0.462078 0.207820 0.964104 F\n0.462078 0.707820 0.535896 F\n0.962078 0.292180 0.964104 F\n0.037922 0.207820 0.464104 F\n0.010542 0.550310 0.179541 F\n0.331647 0.290114 0.818800 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"O",
"F"
],
"chemical_system": "Ag-B-F-H-O",
"density": 3.2593564012012712,
"density_atomic": 0.08305811813477218,
"volume": 866.862886095866,
"volume_molar": 7.2505143329015995,
"formula_full": "Ag8 B8 H16 O8 F32",
"formula_reduced": "AgBH2OF4",
"formula_anonymous": "ABCD2E4",
"energy": -387.07767562,
"energy_per_atom": -5.376078828055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.79767562,
"band_gap": 3.044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.636000Z",
"spacegroup": 61
},
{
"id": "mp-567334",
"created_at": "2022-09-04T14:48:08.603928Z",
"structure_string": "Ag8 B48 Cl48\n1.0\n12.608983 0.000000 0.000000\n0.000000 12.608983 0.000000\n0.000000 0.000000 12.608983\nAg B Cl\n8 48 48\ndirect\n0.632898 0.632898 0.632898 Ag\n0.632898 0.867102 0.132898 Ag\n0.132898 0.867102 0.367102 Ag\n0.867102 0.367102 0.132898 Ag\n0.367102 0.367102 0.367102 Ag\n0.132898 0.632898 0.867102 Ag\n0.867102 0.132898 0.632898 Ag\n0.367102 0.132898 0.867102 Ag\n0.906915 0.071880 0.065259 B\n0.129483 0.472852 0.530420 B\n0.428120 0.565259 0.906915 B\n0.071880 0.065259 0.906915 B\n0.406915 0.071880 0.434741 B\n0.593085 0.928120 0.565259 B\n0.027148 0.030420 0.129483 B\n0.030420 0.129483 0.027148 B\n0.571880 0.065259 0.593085 B\n0.472852 0.530420 0.129483 B\n0.928120 0.565259 0.593085 B\n0.428120 0.934741 0.406915 B\n0.469580 0.629483 0.027148 B\n0.469580 0.870517 0.527148 B\n0.934741 0.406915 0.428120 B\n0.093085 0.928120 0.934741 B\n0.065259 0.593085 0.571880 B\n0.071880 0.434741 0.406915 B\n0.093085 0.571880 0.434741 B\n0.629483 0.027148 0.469580 B\n0.530420 0.370517 0.972852 B\n0.065259 0.906915 0.071880 B\n0.527148 0.030420 0.370517 B\n0.906915 0.428120 0.565259 B\n0.030420 0.370517 0.527148 B\n0.928120 0.934741 0.093085 B\n0.629483 0.472852 0.969580 B\n0.972852 0.530420 0.370517 B\n0.870517 0.527148 0.469580 B\n0.406915 0.428120 0.934741 B\n0.027148 0.469580 0.629483 B\n0.593085 0.571880 0.065259 B\n0.565259 0.593085 0.928120 B\n0.434741 0.406915 0.071880 B\n0.565259 0.906915 0.428120 B\n0.972852 0.969580 0.870517 B\n0.370517 0.527148 0.030420 B\n0.969580 0.629483 0.472852 B\n0.527148 0.469580 0.870517 B\n0.434741 0.093085 0.571880 B\n0.969580 0.870517 0.972852 B\n0.129483 0.027148 0.030420 B\n0.870517 0.972852 0.969580 B\n0.571880 0.434741 0.093085 B\n0.934741 0.093085 0.928120 B\n0.370517 0.972852 0.530420 B\n0.530420 0.129483 0.472852 B\n0.472852 0.969580 0.629483 B\n0.806571 0.147562 0.131281 Cl\n0.732595 0.553335 0.443046 Cl\n0.647562 0.368719 0.193429 Cl\n0.056954 0.232595 0.553335 Cl\n0.946665 0.556954 0.232595 Cl\n0.553335 0.443046 0.732595 Cl\n0.556954 0.232595 0.946665 Cl\n0.056954 0.267405 0.053335 Cl\n0.443046 0.732595 0.553335 Cl\n0.943046 0.767405 0.446665 Cl\n0.193429 0.647562 0.368719 Cl\n0.852438 0.868719 0.193429 Cl\n0.446665 0.556954 0.267405 Cl\n0.053335 0.443046 0.767405 Cl\n0.446665 0.943046 0.767405 Cl\n0.946665 0.943046 0.732595 Cl\n0.368719 0.306571 0.147562 Cl\n0.131281 0.693429 0.647562 Cl\n0.131281 0.806571 0.147562 Cl\n0.631281 0.693429 0.852438 Cl\n0.352438 0.631281 0.806571 Cl\n0.306571 0.147562 0.368719 Cl\n0.232595 0.946665 0.556954 Cl\n0.693429 0.647562 0.131281 Cl\n0.147562 0.368719 0.306571 Cl\n0.352438 0.868719 0.306571 Cl\n0.443046 0.767405 0.053335 Cl\n0.852438 0.631281 0.693429 Cl\n0.553335 0.056954 0.232595 Cl\n0.647562 0.131281 0.693429 Cl\n0.868719 0.193429 0.852438 Cl\n0.267405 0.053335 0.056954 Cl\n0.306571 0.352438 0.868719 Cl\n0.193429 0.852438 0.868719 Cl\n0.693429 0.852438 0.631281 Cl\n0.267405 0.446665 0.556954 Cl\n0.631281 0.806571 0.352438 Cl\n0.868719 0.306571 0.352438 Cl\n0.368719 0.193429 0.647562 Cl\n0.943046 0.732595 0.946665 Cl\n0.053335 0.056954 0.267405 Cl\n0.806571 0.352438 0.631281 Cl\n0.147562 0.131281 0.806571 Cl\n0.767405 0.053335 0.443046 Cl\n0.767405 0.446665 0.943046 Cl\n0.556954 0.267405 0.446665 Cl\n0.232595 0.553335 0.056954 Cl\n0.732595 0.946665 0.943046 Cl\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ag",
"B",
"Cl"
],
"chemical_system": "Ag-B-Cl",
"density": 2.5542854862403708,
"density_atomic": 0.05187918701225324,
"volume": 2004.657474209001,
"volume_molar": 11.608009120454494,
"formula_full": "Ag8 B48 Cl48",
"formula_reduced": "Ag(BCl)6",
"formula_anonymous": "AB6C6",
"energy": -531.17880507,
"energy_per_atom": -5.107488510288461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.70680507,
"band_gap": 2.6955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 205
},
{
"id": "mp-1194697",
"created_at": "2022-09-04T14:39:33.093036Z",
"structure_string": "Ag8 B40 H48 N16 Cl40\n1.0\n15.084616 0.000000 0.000000\n0.000000 12.532203 0.000000\n0.000000 0.000000 14.014372\nAg B H N Cl\n8 40 48 16 40\ndirect\n0.705897 0.101654 0.936559 Ag\n0.794103 0.398346 0.436559 Ag\n0.205897 0.398346 0.063441 Ag\n0.294103 0.101654 0.563441 Ag\n0.294103 0.898346 0.063441 Ag\n0.205897 0.601654 0.563441 Ag\n0.794103 0.601654 0.936559 Ag\n0.705897 0.898346 0.436559 Ag\n0.387035 0.259161 0.300438 B\n0.112965 0.240839 0.800438 B\n0.887035 0.240839 0.699562 B\n0.612965 0.259161 0.199562 B\n0.612965 0.740839 0.699562 B\n0.887035 0.759161 0.199562 B\n0.112965 0.759161 0.300438 B\n0.387035 0.740839 0.800438 B\n0.484012 0.297455 0.350483 B\n0.015988 0.202545 0.850483 B\n0.984012 0.202545 0.649517 B\n0.515988 0.297455 0.149517 B\n0.515988 0.702545 0.649517 B\n0.984012 0.797455 0.149517 B\n0.015988 0.797455 0.350483 B\n0.484012 0.702545 0.850483 B\n0.577584 0.219111 0.308457 B\n0.922416 0.280889 0.808457 B\n0.077584 0.280889 0.691543 B\n0.422416 0.219111 0.191543 B\n0.422416 0.780889 0.691543 B\n0.077584 0.719111 0.191543 B\n0.922416 0.719111 0.308457 B\n0.577584 0.780889 0.808457 B\n0.559243 0.355316 0.261676 B\n0.940757 0.144684 0.761676 B\n0.059243 0.144684 0.738324 B\n0.440757 0.355316 0.238324 B\n0.440757 0.644684 0.738324 B\n0.059243 0.855316 0.238324 B\n0.940757 0.855316 0.261676 B\n0.559243 0.644684 0.761676 B\n0.465542 0.162270 0.303261 B\n0.034458 0.337730 0.803261 B\n0.965542 0.337730 0.696739 B\n0.534458 0.162270 0.196739 B\n0.534458 0.837730 0.696739 B\n0.965542 0.662270 0.196739 B\n0.034458 0.662270 0.303261 B\n0.465542 0.837730 0.803261 B\n0.801749 0.946265 0.026535 H\n0.698251 0.553735 0.526535 H\n0.301749 0.553735 0.973465 H\n0.198251 0.946265 0.473465 H\n0.198251 0.053735 0.973465 H\n0.301749 0.446265 0.473465 H\n0.698251 0.446265 0.026535 H\n0.801749 0.053735 0.526535 H\n0.859403 0.057165 0.028841 H\n0.640597 0.442835 0.528841 H\n0.359403 0.442835 0.971159 H\n0.140597 0.057165 0.471159 H\n0.140597 0.942835 0.971159 H\n0.359403 0.557165 0.471159 H\n0.640597 0.557165 0.028841 H\n0.859403 0.942835 0.528841 H\n0.777480 0.038755 0.105092 H\n0.722520 0.461245 0.605092 H\n0.277480 0.461245 0.894908 H\n0.222520 0.038755 0.394908 H\n0.222520 0.961245 0.894908 H\n0.277480 0.538755 0.394908 H\n0.722520 0.538755 0.105092 H\n0.777480 0.961245 0.605092 H\n0.588598 0.120220 0.791223 H\n0.911402 0.379780 0.291223 H\n0.088598 0.379780 0.208777 H\n0.411402 0.120220 0.708777 H\n0.411402 0.879780 0.208777 H\n0.088598 0.620220 0.708777 H\n0.911402 0.620220 0.791223 H\n0.588598 0.879780 0.291223 H\n0.563047 0.211484 0.872287 H\n0.936953 0.288516 0.372287 H\n0.063047 0.288516 0.127713 H\n0.436953 0.211484 0.627713 H\n0.436953 0.788516 0.127713 H\n0.063047 0.711484 0.627713 H\n0.936953 0.711484 0.872287 H\n0.563047 0.788516 0.372287 H\n0.645647 0.232831 0.796774 H\n0.854353 0.267169 0.296774 H\n0.145647 0.267169 0.203226 H\n0.354353 0.232831 0.703226 H\n0.354353 0.767169 0.203226 H\n0.145647 0.732831 0.703226 H\n0.854353 0.732831 0.796774 H\n0.645647 0.767169 0.296774 H\n0.796737 0.027038 0.035993 N\n0.703263 0.472962 0.535993 N\n0.296737 0.472962 0.964007 N\n0.203263 0.027038 0.464007 N\n0.203263 0.972962 0.964007 N\n0.296737 0.527038 0.464007 N\n0.703263 0.527038 0.035993 N\n0.796737 0.972962 0.535993 N\n0.614219 0.176203 0.836817 N\n0.885781 0.323797 0.336817 N\n0.114219 0.323797 0.163183 N\n0.385781 0.176203 0.663183 N\n0.385781 0.823797 0.163183 N\n0.114219 0.676203 0.663183 N\n0.885781 0.676203 0.836817 N\n0.614219 0.823797 0.336817 N\n0.277682 0.261441 0.349060 Cl\n0.222318 0.238559 0.849060 Cl\n0.777682 0.238559 0.650940 Cl\n0.722318 0.261441 0.150940 Cl\n0.722318 0.738559 0.650940 Cl\n0.777682 0.761441 0.150940 Cl\n0.222318 0.761441 0.349060 Cl\n0.277682 0.738559 0.849060 Cl\n0.485768 0.345999 0.471962 Cl\n0.014232 0.154001 0.971962 Cl\n0.985768 0.154001 0.528038 Cl\n0.514232 0.345999 0.028038 Cl\n0.514232 0.654001 0.528038 Cl\n0.985768 0.845999 0.028038 Cl\n0.014232 0.845999 0.471962 Cl\n0.485768 0.654001 0.971962 Cl\n0.656189 0.168701 0.393906 Cl\n0.843811 0.331299 0.893906 Cl\n0.156189 0.331299 0.606094 Cl\n0.343811 0.168701 0.106094 Cl\n0.343811 0.831299 0.606094 Cl\n0.156189 0.668701 0.106094 Cl\n0.843811 0.668701 0.393906 Cl\n0.656189 0.831299 0.893906 Cl\n0.614231 0.479872 0.287111 Cl\n0.885769 0.020128 0.787111 Cl\n0.114231 0.020128 0.712889 Cl\n0.385769 0.479872 0.212889 Cl\n0.385769 0.520128 0.712889 Cl\n0.114231 0.979872 0.212889 Cl\n0.885769 0.979872 0.287111 Cl\n0.614231 0.520128 0.787111 Cl\n0.442255 0.037589 0.362672 Cl\n0.057745 0.462411 0.862672 Cl\n0.942255 0.462411 0.637328 Cl\n0.557745 0.037589 0.137328 Cl\n0.557745 0.962411 0.637328 Cl\n0.942255 0.537589 0.137328 Cl\n0.057745 0.537589 0.362672 Cl\n0.442255 0.962411 0.862672 Cl\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"N",
"Cl"
],
"chemical_system": "Ag-B-Cl-H-N",
"density": 1.8715554339533944,
"density_atomic": 0.05737309339968062,
"volume": 2649.325511195918,
"volume_molar": 10.496454702289983,
"formula_full": "Ag8 B40 H48 N16 Cl40",
"formula_reduced": "AgB5H6N2Cl5",
"formula_anonymous": "AB2C5D5E6",
"energy": -770.61823403,
"energy_per_atom": -5.069856802828948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -740.2822340299999,
"band_gap": 2.7748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.300868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.123000Z",
"spacegroup": 60
},
{
"id": "mp-554873",
"created_at": "2022-09-04T14:45:37.233678Z",
"structure_string": "Ag8 B32 O52\n1.0\n8.849248 0.000000 0.000000\n0.000000 6.702293 0.000000\n0.000000 0.016505 17.773539\nAg B O\n8 32 52\ndirect\n0.985833 0.926034 0.617336 Ag\n0.060697 0.469495 0.905424 Ag\n0.439303 0.469495 0.405424 Ag\n0.485833 0.073966 0.882664 Ag\n0.514167 0.926034 0.117336 Ag\n0.939303 0.530505 0.094576 Ag\n0.014167 0.073966 0.382664 Ag\n0.560697 0.530505 0.594576 Ag\n0.808280 0.026371 0.229941 B\n0.631578 0.996912 0.592237 B\n0.067561 0.978843 0.189994 B\n0.731400 0.231784 0.496079 B\n0.691720 0.026371 0.729941 B\n0.268600 0.768216 0.503921 B\n0.131578 0.003088 0.907763 B\n0.368422 0.003088 0.407763 B\n0.761955 0.534154 0.769991 B\n0.198265 0.465578 0.592434 B\n0.261955 0.465846 0.730009 B\n0.698265 0.534422 0.907566 B\n0.801735 0.534422 0.407566 B\n0.271622 0.127463 0.019667 B\n0.567561 0.021157 0.310006 B\n0.228378 0.127463 0.519667 B\n0.191720 0.973629 0.770059 B\n0.868422 0.996912 0.092237 B\n0.231400 0.768216 0.003921 B\n0.238045 0.465846 0.230009 B\n0.495827 0.515142 0.190747 B\n0.768600 0.231784 0.996079 B\n0.738045 0.534154 0.269991 B\n0.995827 0.484858 0.309253 B\n0.004173 0.515142 0.690747 B\n0.301735 0.465578 0.092434 B\n0.771622 0.872537 0.480333 B\n0.504173 0.484858 0.809253 B\n0.308280 0.973629 0.270059 B\n0.932439 0.021157 0.810006 B\n0.728378 0.872537 0.980333 B\n0.432439 0.978843 0.689994 B\n0.852843 0.535826 0.707071 O\n0.782771 0.048794 0.791785 O\n0.819866 0.835372 0.041412 O\n0.607031 0.533249 0.752480 O\n0.740614 0.000564 0.658281 O\n0.759386 0.000564 0.158281 O\n0.551310 0.453780 0.881219 O\n0.265853 0.580638 0.531750 O\n0.963402 0.031026 0.245920 O\n0.478200 0.952308 0.618146 O\n0.319866 0.164628 0.458588 O\n0.689580 0.535068 0.342458 O\n0.818639 0.073763 0.468120 O\n0.765853 0.419362 0.968250 O\n0.021800 0.952308 0.118146 O\n0.217229 0.951206 0.208215 O\n0.681361 0.073763 0.968120 O\n0.282771 0.951206 0.708215 O\n0.189580 0.464932 0.157542 O\n0.147157 0.464174 0.292929 O\n0.180134 0.164628 0.958588 O\n0.259386 0.999436 0.341719 O\n0.647157 0.535826 0.207071 O\n0.672513 0.741027 0.930573 O\n0.392969 0.466751 0.247520 O\n0.810420 0.535068 0.842458 O\n0.362734 0.806136 0.443894 O\n0.327487 0.258973 0.069427 O\n0.107031 0.466751 0.747520 O\n0.827487 0.741027 0.430573 O\n0.463402 0.968974 0.254080 O\n0.137266 0.806136 0.943894 O\n0.181361 0.926237 0.531880 O\n0.948690 0.453780 0.381219 O\n0.036598 0.968974 0.754080 O\n0.521800 0.047692 0.381854 O\n0.051310 0.546220 0.618781 O\n0.637266 0.193864 0.556106 O\n0.680134 0.835372 0.541412 O\n0.234147 0.580638 0.031750 O\n0.172513 0.258973 0.569427 O\n0.310420 0.464932 0.657542 O\n0.734147 0.419362 0.468250 O\n0.536598 0.031026 0.745920 O\n0.862734 0.193864 0.056106 O\n0.978200 0.047692 0.881854 O\n0.448690 0.546220 0.118781 O\n0.318639 0.926237 0.031880 O\n0.352843 0.464174 0.792929 O\n0.717229 0.048794 0.291785 O\n0.892969 0.533249 0.252480 O\n0.240614 0.999436 0.841719 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 3.2148446064341942,
"density_atomic": 0.08727385098951546,
"volume": 1054.1530934741531,
"volume_molar": 6.900280773359552,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -724.7583362,
"energy_per_atom": -7.877808002173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -689.0343362,
"band_gap": 3.2651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.389000Z",
"spacegroup": 14
}
]
}