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=-decomposes_to&page=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=63",
"results": [
{
"id": "mp-1188958",
"created_at": "2022-09-04T14:44:05.428982Z",
"structure_string": "Na4 Te2 O10\n1.0\n6.406009 0.000000 0.000000\n-3.203004 5.382613 0.000000\n0.000000 0.000000 8.029953\nNa Te O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.641200 0.282400 0.750000 Na\n0.358800 0.717600 0.250000 Na\n0.233265 0.466529 0.750000 Te\n0.766735 0.533471 0.250000 Te\n0.939254 0.878509 0.250000 O\n0.060746 0.121491 0.750000 O\n0.964530 0.390906 0.944135 O\n0.573625 0.609094 0.055865 O\n0.964530 0.390906 0.555865 O\n0.573625 0.609094 0.444135 O\n0.035470 0.609094 0.055865 O\n0.426375 0.390906 0.944135 O\n0.035470 0.609094 0.444135 O\n0.426375 0.390906 0.555865 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Te",
"O"
],
"chemical_system": "Na-O-Te",
"density": 3.0415464868257613,
"density_atomic": 0.05778648508128938,
"volume": 276.88134998161746,
"volume_molar": 10.421365396300773,
"formula_full": "Na4 Te2 O10",
"formula_reduced": "Na2TeO5",
"formula_anonymous": "AB2C5",
"energy": -79.99978343000001,
"energy_per_atom": -4.9999864643750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.34978343,
"band_gap": 1.7589,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.782000Z",
"spacegroup": 63
},
{
"id": "mp-1245611",
"created_at": "2022-09-04T14:44:05.476857Z",
"structure_string": "Sr1 Fe2 N2\n1.0\n3.424928 0.000135 0.000300\n-1.712347 2.966172 -0.000077\n0.000552 0.000157 6.205202\nSr Fe N\n1 2 2\ndirect\n0.000003 0.000001 0.500018 Sr\n0.666574 0.333326 0.110622 Fe\n0.333425 0.666672 0.889356 Fe\n0.666642 0.333339 0.798404 N\n0.333356 0.666662 0.201600 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 5.9879706237436965,
"density_atomic": 0.0793152002288177,
"volume": 63.03961895797298,
"volume_molar": 7.5926691764335565,
"formula_full": "Sr1 Fe2 N2",
"formula_reduced": "Sr(FeN)2",
"formula_anonymous": "AB2C2",
"energy": -36.83578076,
"energy_per_atom": -7.367156152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.11378076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.290633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.034000Z",
"spacegroup": 164
},
{
"id": "mp-28890",
"created_at": "2022-09-04T14:44:05.562925Z",
"structure_string": "K8 Co4 O8\n1.0\n6.635547 -0.027330 -0.000178\n-3.246928 6.260839 -0.000198\n0.000268 0.000429 9.587207\nK Co O\n8 4 8\ndirect\n0.753927 0.365215 0.235937 K\n0.246063 0.134792 0.735939 K\n0.754214 0.865370 0.264036 K\n0.245798 0.634641 0.764037 K\n0.218324 0.399160 0.414156 K\n0.781680 0.100832 0.914154 K\n0.781565 0.602172 0.585836 K\n0.218432 0.897812 0.085834 K\n0.305711 0.405325 0.066757 Co\n0.694289 0.094674 0.566759 Co\n0.306089 0.906305 0.433244 Co\n0.693911 0.593690 0.933241 Co\n0.489055 0.195963 0.482482 O\n0.488657 0.695125 0.017407 O\n0.510942 0.304031 0.982479 O\n0.511345 0.804874 0.517408 O\n0.952074 0.769567 0.849676 O\n0.047925 0.730439 0.349679 O\n0.047646 0.230254 0.150469 O\n0.952356 0.269764 0.650471 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 2.826528752635312,
"density_atomic": 0.05032192816489555,
"volume": 397.4410506382772,
"volume_molar": 11.967229753729965,
"formula_full": "K8 Co4 O8",
"formula_reduced": "K2CoO2",
"formula_anonymous": "AB2C2",
"energy": -105.64602233,
"energy_per_atom": -5.282301116499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.59802233,
"band_gap": 0.1699000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.389000Z",
"spacegroup": 14
},
{
"id": "mp-1080508",
"created_at": "2022-09-04T14:44:05.563736Z",
"structure_string": "La2 Ge4 Pt4\n1.0\n4.427027 0.000000 -0.039646\n0.000000 4.438111 0.000000\n0.087893 0.000000 10.115194\nLa Ge Pt\n2 4 4\ndirect\n0.750774 0.752621 0.252874 La\n0.249226 0.252621 0.747126 La\n0.756670 0.761986 0.869342 Ge\n0.243330 0.261986 0.130658 Ge\n0.251767 0.744054 0.499402 Ge\n0.748233 0.244054 0.500598 Ge\n0.751373 0.744034 0.623304 Pt\n0.248627 0.244034 0.376696 Pt\n0.257900 0.763306 0.001082 Pt\n0.742100 0.263306 0.998918 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Ge",
"Pt"
],
"chemical_system": "Ge-La-Pt",
"density": 11.268039190982028,
"density_atomic": 0.05031316745559304,
"volume": 198.7551272502593,
"volume_molar": 11.969313530727733,
"formula_full": "La2 Ge4 Pt4",
"formula_reduced": "La(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -62.20748553,
"energy_per_atom": -6.220748553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.20748553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.264000Z",
"spacegroup": 31
},
{
"id": "mp-1199844",
"created_at": "2022-09-04T14:44:05.669206Z",
"structure_string": "Ba3 B3 P3 F30\n1.0\n5.272760 -9.132689 0.000000\n5.272760 9.132689 0.000000\n0.000000 0.000000 6.307077\nBa B P F\n3 3 3 30\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.752286 0.000000 0.000000 B\n0.000000 0.752286 0.000000 B\n0.247714 0.247714 0.000000 B\n0.438986 0.000000 0.500000 P\n0.000000 0.438986 0.500000 P\n0.561014 0.561014 0.500000 P\n0.591548 0.000000 0.500000 F\n0.000000 0.591548 0.500000 F\n0.408452 0.408452 0.500000 F\n0.284223 0.000000 0.500000 F\n0.000000 0.284223 0.500000 F\n0.715777 0.715777 0.500000 F\n0.501366 0.127587 0.684591 F\n0.872413 0.373779 0.684591 F\n0.626221 0.498634 0.684591 F\n0.501366 0.127587 0.315409 F\n0.872413 0.373779 0.315409 F\n0.626221 0.498634 0.315409 F\n0.373779 0.872413 0.684591 F\n0.498634 0.626221 0.684591 F\n0.127587 0.501366 0.684591 F\n0.373779 0.872413 0.315409 F\n0.498634 0.626221 0.315409 F\n0.127587 0.501366 0.315409 F\n0.829005 0.000000 0.816911 F\n0.000000 0.829005 0.816911 F\n0.170995 0.170995 0.816911 F\n0.829005 0.000000 0.183089 F\n0.000000 0.829005 0.183089 F\n0.170995 0.170995 0.183089 F\n0.389091 0.262730 0.000000 F\n0.737270 0.126360 0.000000 F\n0.873640 0.610909 0.000000 F\n0.126360 0.737270 0.000000 F\n0.610909 0.873640 0.000000 F\n0.262730 0.389091 0.000000 F\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ba",
"B",
"P",
"F"
],
"chemical_system": "B-Ba-F-P",
"density": 3.0270155153525815,
"density_atomic": 0.06420514122464861,
"volume": 607.4279918416836,
"volume_molar": 9.379530431883975,
"formula_full": "Ba3 B3 P3 F30",
"formula_reduced": "BaBPF10",
"formula_anonymous": "ABCD10",
"energy": -231.42010116,
"energy_per_atom": -5.933848747692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.56010116,
"band_gap": 7.2843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.581000Z",
"spacegroup": 189
},
{
"id": "mp-1219036",
"created_at": "2022-09-04T14:44:05.718374Z",
"structure_string": "Sm4 Zr4 N4 O8\n1.0\n0.000000 0.000000 5.694260\n5.845006 0.000000 0.000000\n0.000000 8.334953 0.000000\nSm Zr N O\n4 4 4 8\ndirect\n0.486652 0.546495 0.250000 Sm\n0.013348 0.046495 0.250000 Sm\n0.513348 0.453505 0.750000 Sm\n0.986652 0.953505 0.750000 Sm\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.406056 0.955196 0.250000 N\n0.093944 0.455196 0.250000 N\n0.593944 0.044804 0.750000 N\n0.906056 0.544804 0.750000 N\n0.825703 0.823176 0.044941 O\n0.674297 0.323176 0.455059 O\n0.174297 0.176824 0.544941 O\n0.325703 0.676824 0.955059 O\n0.174297 0.176824 0.955059 O\n0.325703 0.676824 0.544941 O\n0.825703 0.823176 0.455059 O\n0.674297 0.323176 0.044941 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Sm-Zr",
"density": 6.885836474874175,
"density_atomic": 0.0720949070052362,
"volume": 277.41210621920095,
"volume_molar": 8.353073760900498,
"formula_full": "Sm4 Zr4 N4 O8",
"formula_reduced": "SmZrNO2",
"formula_anonymous": "ABCD2",
"energy": -186.46489716,
"energy_per_atom": -9.323244857999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.52489716,
"band_gap": 1.791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.183000Z",
"spacegroup": 62
},
{
"id": "mp-14712",
"created_at": "2022-09-04T14:44:05.366041Z",
"structure_string": "Li56 P8 N32\n1.0\n9.402378 0.000000 0.000000\n0.000000 9.402378 0.000000\n0.000000 0.000000 9.402378\nLi P N\n56 8 32\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.225374 0.225374 0.225374 Li\n0.274626 0.725374 0.274626 Li\n0.274626 0.274626 0.725374 Li\n0.725374 0.274626 0.274626 Li\n0.774626 0.774626 0.225374 Li\n0.225374 0.774626 0.774626 Li\n0.774626 0.225374 0.774626 Li\n0.725374 0.725374 0.725374 Li\n0.253336 0.237083 0.975164 Li\n0.246664 0.475164 0.262917 Li\n0.246664 0.524836 0.737083 Li\n0.524836 0.262917 0.753336 Li\n0.475164 0.262917 0.246664 Li\n0.737083 0.246664 0.524836 Li\n0.262917 0.753336 0.524836 Li\n0.975164 0.253336 0.237083 Li\n0.237083 0.975164 0.253336 Li\n0.762917 0.024836 0.253336 Li\n0.975164 0.746664 0.762917 Li\n0.762917 0.975164 0.746664 Li\n0.024836 0.746664 0.237083 Li\n0.024836 0.253336 0.762917 Li\n0.237083 0.024836 0.746664 Li\n0.253336 0.762917 0.024836 Li\n0.746664 0.237083 0.024836 Li\n0.746664 0.762917 0.975164 Li\n0.262917 0.246664 0.475164 Li\n0.737083 0.753336 0.475164 Li\n0.524836 0.737083 0.246664 Li\n0.475164 0.737083 0.753336 Li\n0.753336 0.524836 0.262917 Li\n0.753336 0.475164 0.737083 Li\n0.264387 0.000000 0.000000 Li\n0.235613 0.500000 0.500000 Li\n0.500000 0.500000 0.764387 Li\n0.500000 0.500000 0.235613 Li\n0.500000 0.235613 0.500000 Li\n0.500000 0.764387 0.500000 Li\n0.000000 0.264387 0.000000 Li\n0.000000 0.000000 0.264387 Li\n0.000000 0.735613 0.000000 Li\n0.000000 0.000000 0.735613 Li\n0.735613 0.000000 0.000000 Li\n0.764387 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.250000 0.500000 0.000000 P\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.500000 0.000000 0.250000 P\n0.603461 0.603461 0.603461 N\n0.896539 0.103461 0.896539 N\n0.103461 0.896539 0.896539 N\n0.896539 0.896539 0.103461 N\n0.603461 0.396539 0.396539 N\n0.396539 0.396539 0.603461 N\n0.396539 0.603461 0.396539 N\n0.103461 0.103461 0.103461 N\n0.350731 0.387385 0.099421 N\n0.149269 0.599421 0.112615 N\n0.149269 0.400579 0.887385 N\n0.400579 0.112615 0.850731 N\n0.599421 0.112615 0.149269 N\n0.887385 0.149269 0.400579 N\n0.112615 0.850731 0.400579 N\n0.099421 0.350731 0.387385 N\n0.387385 0.099421 0.350731 N\n0.612615 0.900579 0.350731 N\n0.099421 0.649269 0.612615 N\n0.612615 0.099421 0.649269 N\n0.900579 0.649269 0.387385 N\n0.900579 0.350731 0.612615 N\n0.387385 0.900579 0.649269 N\n0.350731 0.612615 0.900579 N\n0.649269 0.387385 0.900579 N\n0.649269 0.612615 0.099421 N\n0.112615 0.149269 0.599421 N\n0.887385 0.850731 0.599421 N\n0.400579 0.887385 0.149269 N\n0.599421 0.887385 0.850731 N\n0.850731 0.400579 0.112615 N\n0.850731 0.599421 0.887385 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"P",
"N"
],
"chemical_system": "Li-N-P",
"density": 2.166934655776453,
"density_atomic": 0.11549365142490818,
"volume": 831.2145197211763,
"volume_molar": 5.21426129116325,
"formula_full": "Li56 P8 N32",
"formula_reduced": "Li7PN4",
"formula_anonymous": "AB4C7",
"energy": -499.10070898,
"energy_per_atom": -5.1989657185416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.54870898,
"band_gap": 3.6998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.715000Z",
"spacegroup": 218
},
{
"id": "mp-1217790",
"created_at": "2022-09-04T14:44:05.549598Z",
"structure_string": "Ta1 Mo4 S10\n1.0\n-0.000264 5.598498 -0.001106\n-1.613477 0.931974 6.370807\n8.083983 2.798868 0.003989\nTa Mo S\n1 4 10\ndirect\n0.868305 0.499835 0.099951 Ta\n0.266785 0.499669 0.301867 Mo\n0.663440 0.499635 0.502691 Mo\n0.066192 0.499855 0.697244 Mo\n0.468933 0.499793 0.898065 Mo\n0.865577 0.255615 0.847263 S\n0.062720 0.257950 0.451162 S\n0.462005 0.258008 0.652565 S\n0.661560 0.255562 0.255217 S\n0.271579 0.255777 0.051330 S\n0.141682 0.744569 0.148788 S\n0.531445 0.744651 0.352699 S\n0.933941 0.742393 0.547519 S\n0.333391 0.742429 0.749012 S\n0.735645 0.744758 0.944726 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ta",
"Mo",
"S"
],
"chemical_system": "Mo-S-Ta",
"density": 5.097945140554221,
"density_atomic": 0.05201378548827898,
"volume": 288.3850859764892,
"volume_molar": 11.5779705389008,
"formula_full": "Ta1 Mo4 S10",
"formula_reduced": "Ta(Mo2S5)2",
"formula_anonymous": "AB4C10",
"energy": -115.05941371,
"energy_per_atom": -7.670627580666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.02941371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.951000Z",
"spacegroup": 1
},
{
"id": "mp-1173211",
"created_at": "2022-09-04T14:44:05.656502Z",
"structure_string": "Sr4 La4 Cr1 Ni3 O15\n1.0\n7.597557 -0.167964 1.267421\n0.316117 3.584078 -1.354739\n-2.059444 1.018821 13.107456\nSr La Cr Ni O\n4 4 1 3 15\ndirect\n0.246240 0.652069 0.150790 Sr\n0.253760 0.347931 0.849210 Sr\n0.495644 0.639607 0.639855 Sr\n0.004356 0.360393 0.360145 Sr\n0.004704 0.637572 0.637387 La\n0.495296 0.362428 0.362613 La\n0.754132 0.648101 0.142428 La\n0.745868 0.351899 0.857572 La\n0.750000 0.000000 0.500000 Cr\n0.001208 0.996943 0.997977 Ni\n0.250000 0.000000 0.500000 Ni\n0.498792 0.003057 0.002023 Ni\n0.037777 0.494712 0.996195 O\n0.990421 0.827421 0.823324 O\n0.265200 0.839299 0.339315 O\n0.250000 0.500000 0.500000 O\n0.234800 0.160701 0.660685 O\n0.462223 0.505288 0.003805 O\n0.509579 0.172579 0.176676 O\n0.504033 0.996543 0.496264 O\n0.505795 0.837726 0.833189 O\n0.750000 0.000000 0.000000 O\n0.743574 0.832358 0.330638 O\n0.750000 0.500000 0.500000 O\n0.756426 0.167642 0.669362 O\n0.994205 0.162274 0.166811 O\n0.995967 0.003457 0.503736 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-La-Ni-O-Sr",
"density": 6.0463292780765325,
"density_atomic": 0.07154285341886862,
"volume": 377.3961857786211,
"volume_molar": 8.417529455725802,
"formula_full": "Sr4 La4 Cr1 Ni3 O15",
"formula_reduced": "Sr4La4Cr(NiO5)3",
"formula_anonymous": "AB3C4D4E15",
"energy": -203.83731162,
"energy_per_atom": -7.54953006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.91031162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.005028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.519000Z",
"spacegroup": 10
},
{
"id": "mp-722281",
"created_at": "2022-09-04T14:44:05.765662Z",
"structure_string": "Pb1 N2 Cl6\n1.0\n0.000000 5.071977 5.071977\n5.071977 0.000000 5.071977\n5.071977 5.071977 0.000000\nPb N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.746725 0.746725 0.253275 Cl\n0.253275 0.746725 0.253275 Cl\n0.746725 0.253275 0.253275 Cl\n0.253275 0.253275 0.746725 Cl\n0.746725 0.253275 0.746725 Cl\n0.253275 0.746725 0.746725 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pb",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pb",
"density": 2.850353884080911,
"density_atomic": 0.034489006755302073,
"volume": 260.95271643670657,
"volume_molar": 17.461044334291252,
"formula_full": "Pb1 N2 Cl6",
"formula_reduced": "Pb(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -25.64205319,
"energy_per_atom": -2.8491170211111108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.95805319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3506823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.790000Z",
"spacegroup": 225
},
{
"id": "mp-1178804",
"created_at": "2022-09-04T14:44:05.780214Z",
"structure_string": "V1 Cu3 Hg1 Se4\n1.0\n5.943230 0.000000 0.000000\n0.000000 5.943230 0.000000\n0.000000 0.000000 5.943230\nV Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.226855 0.226855 0.226855 Se\n0.773145 0.773145 0.226855 Se\n0.226855 0.773145 0.773145 Se\n0.773145 0.226855 0.773145 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"V",
"Cu",
"Hg",
"Se"
],
"chemical_system": "Cu-Hg-Se-V",
"density": 5.995924192976784,
"density_atomic": 0.04287211379275124,
"volume": 209.92666803197625,
"volume_molar": 14.046754935181703,
"formula_full": "V1 Cu3 Hg1 Se4",
"formula_reduced": "VCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.98931171,
"energy_per_atom": -4.443256856666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.10131171,
"band_gap": 0.5321000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.745000Z",
"spacegroup": 215
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
"energy_per_atom": -7.354538397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.27015191,
"band_gap": 3.937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}