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=is_theoretical&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=4",
"results": [
{
"id": "mp-14377",
"created_at": "2022-09-04T14:41:57.583678Z",
"structure_string": "K8 Ta8 Ge8 O40\n1.0\n6.753993 0.000000 0.000000\n0.000000 11.162866 0.000000\n0.000000 0.000000 13.606588\nK Ta Ge O\n8 8 8 40\ndirect\n0.773586 0.700551 0.372895 K\n0.289659 0.437472 0.889965 K\n0.210341 0.437472 0.389965 K\n0.710341 0.937472 0.110035 K\n0.273586 0.200551 0.127105 K\n0.726414 0.700551 0.872895 K\n0.226414 0.200551 0.627105 K\n0.789659 0.937472 0.610035 K\n0.259727 0.753331 0.244116 Ta\n0.740273 0.253331 0.755884 Ta\n0.240273 0.753331 0.744116 Ta\n0.504148 0.000044 0.383312 Ta\n0.495852 0.500044 0.616688 Ta\n0.995852 0.000044 0.883312 Ta\n0.004148 0.500044 0.116688 Ta\n0.759727 0.253331 0.255884 Ta\n0.675920 0.247826 0.504249 Ge\n0.175920 0.747826 0.995751 Ge\n0.824080 0.247826 0.004249 Ge\n0.505996 0.497459 0.182094 Ge\n0.494004 0.997459 0.817906 Ge\n0.994004 0.497459 0.682094 Ge\n0.324080 0.747826 0.495751 Ge\n0.005996 0.997459 0.317906 Ge\n0.938120 0.122322 0.786641 O\n0.061880 0.622322 0.213359 O\n0.561880 0.122322 0.286641 O\n0.438120 0.622322 0.713359 O\n0.455704 0.873345 0.280571 O\n0.544296 0.373345 0.719429 O\n0.044296 0.873345 0.780571 O\n0.955704 0.373345 0.219429 O\n0.536073 0.123307 0.741835 O\n0.463927 0.623307 0.258165 O\n0.963927 0.123307 0.241835 O\n0.036073 0.623307 0.758165 O\n0.042066 0.874151 0.237008 O\n0.957934 0.374151 0.762992 O\n0.457934 0.874151 0.737008 O\n0.176541 0.770711 0.601619 O\n0.542066 0.374151 0.262992 O\n0.715187 0.526110 0.108678 O\n0.215187 0.026110 0.391322 O\n0.784813 0.526110 0.608678 O\n0.799482 0.960142 0.390447 O\n0.200518 0.460142 0.609553 O\n0.700518 0.960142 0.890447 O\n0.299482 0.460142 0.109553 O\n0.496592 0.864601 0.483917 O\n0.503408 0.364601 0.516083 O\n0.003408 0.864601 0.983917 O\n0.996592 0.364601 0.016083 O\n0.963542 0.113601 0.994497 O\n0.036458 0.613601 0.005503 O\n0.536458 0.113601 0.494497 O\n0.463542 0.613601 0.505503 O\n0.180212 0.728875 0.388288 O\n0.819788 0.228875 0.611712 O\n0.319788 0.728875 0.888288 O\n0.680212 0.228875 0.111712 O\n0.676541 0.270711 0.898381 O\n0.323459 0.770711 0.101619 O\n0.823459 0.270711 0.398381 O\n0.284813 0.026110 0.891322 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-Ta",
"density": 4.826066751782755,
"density_atomic": 0.062387045868687444,
"volume": 1025.8539911427688,
"volume_molar": 9.652870521671167,
"formula_full": "K8 Ta8 Ge8 O40",
"formula_reduced": "KTaGeO5",
"formula_anonymous": "ABCD5",
"energy": -513.81131404,
"energy_per_atom": -8.028301781875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.33131404,
"band_gap": 3.8339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.353000Z",
"spacegroup": 33
},
{
"id": "mp-29770",
"created_at": "2022-09-04T14:41:58.025628Z",
"structure_string": "Na3 Mn4 Te6\n1.0\n6.884071 3.937422 0.000000\n-6.884071 3.937422 0.000000\n0.000000 0.150322 7.578036\nNa Mn Te\n3 4 6\ndirect\n0.348286 0.651714 0.000000 Na\n0.651714 0.348286 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.334132 0.013486 0.624056 Mn\n0.986514 0.665868 0.375944 Mn\n0.665868 0.986514 0.375944 Mn\n0.013486 0.334132 0.624056 Mn\n0.322100 0.322100 0.741298 Te\n0.677900 0.677900 0.258702 Te\n0.335098 0.984205 0.262500 Te\n0.015795 0.664902 0.737500 Te\n0.664902 0.015795 0.737500 Te\n0.984205 0.335098 0.262500 Te\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Te"
],
"chemical_system": "Mn-Na-Te",
"density": 4.261654042666022,
"density_atomic": 0.03164458380702002,
"volume": 410.8127975162716,
"volume_molar": 19.030557635787428,
"formula_full": "Na3 Mn4 Te6",
"formula_reduced": "Na3(Mn2Te3)2",
"formula_anonymous": "A3B4C6",
"energy": -66.86697955999999,
"energy_per_atom": -5.1436138123076915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.33497956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9997882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.204000Z",
"spacegroup": 12
},
{
"id": "mp-1202682",
"created_at": "2022-09-04T14:41:58.076206Z",
"structure_string": "Li4 Ca28 Ge12 H12\n1.0\n8.740827 0.000000 0.000000\n0.000000 9.859219 0.000000\n0.000000 0.000000 13.731538\nLi Ca Ge H\n4 28 12 12\ndirect\n0.744763 0.635448 0.250000 Li\n0.755237 0.135448 0.250000 Li\n0.255237 0.364552 0.750000 Li\n0.244763 0.864552 0.750000 Li\n0.444908 0.590011 0.109493 Ca\n0.055092 0.090011 0.390507 Ca\n0.555092 0.409989 0.609493 Ca\n0.944908 0.909989 0.890507 Ca\n0.555092 0.409989 0.890507 Ca\n0.944908 0.909989 0.609493 Ca\n0.444908 0.590011 0.390507 Ca\n0.055092 0.090011 0.109493 Ca\n0.170544 0.612656 0.610433 Ca\n0.329456 0.112656 0.889567 Ca\n0.829456 0.387344 0.110432 Ca\n0.670544 0.887344 0.389567 Ca\n0.829456 0.387344 0.389567 Ca\n0.670544 0.887344 0.110432 Ca\n0.170544 0.612656 0.889567 Ca\n0.329456 0.112656 0.610433 Ca\n0.045562 0.685815 0.119103 Ca\n0.454438 0.185815 0.380897 Ca\n0.954438 0.314185 0.619103 Ca\n0.545562 0.814185 0.880897 Ca\n0.954438 0.314185 0.880897 Ca\n0.545562 0.814185 0.619103 Ca\n0.045562 0.685815 0.380897 Ca\n0.454438 0.185815 0.119103 Ca\n0.304438 0.884405 0.250000 Ca\n0.195562 0.384405 0.250000 Ca\n0.695562 0.115595 0.750000 Ca\n0.804438 0.615595 0.750000 Ca\n0.288555 0.868226 0.025000 Ge\n0.211445 0.368226 0.475000 Ge\n0.711445 0.131774 0.525000 Ge\n0.788555 0.631774 0.975000 Ge\n0.711445 0.131774 0.975000 Ge\n0.788555 0.631774 0.525000 Ge\n0.288555 0.868226 0.475000 Ge\n0.211445 0.368226 0.025000 Ge\n0.924147 0.894061 0.250000 Ge\n0.575853 0.394061 0.250000 Ge\n0.075853 0.105939 0.750000 Ge\n0.424147 0.605939 0.750000 Ge\n0.955310 0.530111 0.250000 H\n0.544690 0.030111 0.250000 H\n0.044690 0.469889 0.750000 H\n0.455310 0.969889 0.750000 H\n0.248783 0.628663 0.250000 H\n0.251217 0.128663 0.250000 H\n0.751217 0.371337 0.750000 H\n0.748783 0.871337 0.750000 H\n0.965191 0.245462 0.250000 H\n0.534809 0.745462 0.250000 H\n0.034809 0.754538 0.750000 H\n0.465191 0.254538 0.750000 H\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ge",
"H"
],
"chemical_system": "Ca-Ge-H-Li",
"density": 2.8538210441520273,
"density_atomic": 0.0473231674915812,
"volume": 1183.3527417614725,
"volume_molar": 12.725565677891996,
"formula_full": "Li4 Ca28 Ge12 H12",
"formula_reduced": "LiCa7(GeH)3",
"formula_anonymous": "AB3C3D7",
"energy": -194.27748043,
"energy_per_atom": -3.469240721964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.12948043,
"band_gap": 0.7149000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0088026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.794000Z",
"spacegroup": 62
},
{
"id": "mp-557395",
"created_at": "2022-09-04T14:41:58.109712Z",
"structure_string": "Li4 C8 S8 N4 O16 F24\n1.0\n5.529015 0.000000 0.000000\n0.000000 9.825327 0.000000\n0.000000 0.000000 16.594631\nLi C S N O F\n4 8 8 4 16 24\ndirect\n0.250000 0.345198 0.750000 Li\n0.750000 0.654802 0.250000 Li\n0.250000 0.845198 0.750000 Li\n0.750000 0.154802 0.250000 Li\n0.749669 0.093666 0.907929 C\n0.750331 0.093666 0.592071 C\n0.749669 0.593666 0.592071 C\n0.250331 0.906334 0.092071 C\n0.249669 0.906334 0.407929 C\n0.750331 0.593666 0.907929 C\n0.249669 0.406334 0.092071 C\n0.250331 0.406334 0.407929 C\n0.070276 0.418327 0.312017 S\n0.429724 0.918327 0.312017 S\n0.929724 0.081673 0.812017 S\n0.570276 0.081673 0.687983 S\n0.570276 0.581673 0.812017 S\n0.070276 0.918327 0.187983 S\n0.929724 0.581673 0.687983 S\n0.429724 0.418327 0.187983 S\n0.250000 0.986097 0.250000 N\n0.750000 0.513903 0.750000 N\n0.250000 0.486097 0.250000 N\n0.750000 0.013903 0.750000 N\n0.117848 0.482875 0.670245 O\n0.882152 0.017125 0.170245 O\n0.117848 0.982875 0.829755 O\n0.503065 0.279303 0.204477 O\n0.882152 0.517125 0.329755 O\n0.003065 0.220697 0.795523 O\n0.496935 0.220697 0.704477 O\n0.382152 0.482875 0.829755 O\n0.503065 0.779303 0.295523 O\n0.996935 0.279303 0.295523 O\n0.996935 0.779303 0.204477 O\n0.382152 0.982875 0.670245 O\n0.496935 0.720697 0.795523 O\n0.617848 0.517125 0.170245 O\n0.617848 0.017125 0.329755 O\n0.003065 0.720697 0.704477 O\n0.671835 0.469331 0.569901 F\n0.608689 0.145736 0.533595 F\n0.391311 0.354264 0.033595 F\n0.171835 0.030669 0.430099 F\n0.442628 0.823845 0.103339 F\n0.891311 0.145736 0.966405 F\n0.608689 0.645736 0.966405 F\n0.108689 0.854264 0.033595 F\n0.171835 0.530669 0.069901 F\n0.057372 0.323845 0.103339 F\n0.671835 0.969331 0.930099 F\n0.891311 0.645736 0.533595 F\n0.328165 0.030669 0.069901 F\n0.557372 0.676155 0.603339 F\n0.942628 0.176155 0.603339 F\n0.057372 0.823845 0.396661 F\n0.942628 0.676155 0.896661 F\n0.828165 0.469331 0.930099 F\n0.828165 0.969331 0.569901 F\n0.391311 0.854264 0.466405 F\n0.108689 0.354264 0.466405 F\n0.442628 0.323845 0.396661 F\n0.557372 0.176155 0.896661 F\n0.328165 0.530669 0.430099 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Li",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Li-N-O-S",
"density": 2.115243723017908,
"density_atomic": 0.0709933373903729,
"volume": 901.4930464260545,
"volume_molar": 8.482684405842056,
"formula_full": "Li4 C8 S8 N4 O16 F24",
"formula_reduced": "LiC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -379.6435296,
"energy_per_atom": -5.93193015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.1195296,
"band_gap": 5.8133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.451000Z",
"spacegroup": 56
},
{
"id": "mp-1078326",
"created_at": "2022-09-04T14:41:58.090990Z",
"structure_string": "Ca4 Ge2 Pd4\n1.0\n0.000000 5.058912 7.747820\n2.805906 0.000000 7.747820\n2.805906 5.058912 0.000000\nCa Ge Pd\n4 2 4\ndirect\n0.032510 0.061142 0.635993 Ca\n0.270354 0.635993 0.061142 Ca\n0.614007 0.979646 0.217490 Ca\n0.188858 0.217490 0.979646 Ca\n0.894742 0.605258 0.605258 Ge\n0.644742 0.355258 0.355258 Ge\n0.614415 0.633207 0.063539 Pd\n0.688838 0.063539 0.633207 Pd\n0.186461 0.561162 0.635585 Pd\n0.616793 0.635585 0.561162 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pd"
],
"chemical_system": "Ca-Ge-Pd",
"density": 5.520625428892481,
"density_atomic": 0.04546322493889414,
"volume": 219.95799931572657,
"volume_molar": 13.246180331672889,
"formula_full": "Ca4 Ge2 Pd4",
"formula_reduced": "Ca2GePd2",
"formula_anonymous": "AB2C2",
"energy": -45.90945435,
"energy_per_atom": -4.590945435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.90945435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.224000Z",
"spacegroup": 43
},
{
"id": "mp-555428",
"created_at": "2022-09-04T14:41:57.850262Z",
"structure_string": "Sr30 Re12 O72\n1.0\n19.363937 -5.044383 0.000000\n19.363937 5.044383 0.000000\n18.049855 0.000000 8.637743\nSr Re O\n30 12 72\ndirect\n0.696782 0.034882 0.329461 Sr\n0.778077 0.490012 0.084323 Sr\n0.965118 0.670539 0.303219 Sr\n0.670539 0.303218 0.965118 Sr\n0.915677 0.221923 0.509988 Sr\n0.221923 0.509988 0.915677 Sr\n0.465118 0.803218 0.170539 Sr\n0.584323 0.990012 0.278077 Sr\n0.084323 0.778077 0.490012 Sr\n0.396182 0.396182 0.396182 Sr\n0.196781 0.829461 0.534882 Sr\n0.034882 0.329461 0.696781 Sr\n0.170539 0.465118 0.803218 Sr\n0.603818 0.603818 0.603818 Sr\n0.490012 0.084323 0.778077 Sr\n0.750000 0.750000 0.750000 Sr\n0.303219 0.965118 0.670539 Sr\n0.329461 0.696781 0.034882 Sr\n0.509988 0.915677 0.221923 Sr\n0.990012 0.278077 0.584323 Sr\n0.829461 0.534882 0.196781 Sr\n0.009988 0.721923 0.415677 Sr\n0.534882 0.196781 0.829461 Sr\n0.721923 0.415677 0.009988 Sr\n0.896182 0.896182 0.896182 Sr\n0.803218 0.170539 0.465118 Sr\n0.415677 0.009988 0.721923 Sr\n0.250000 0.250000 0.250000 Sr\n0.103818 0.103818 0.103818 Sr\n0.278077 0.584323 0.990012 Sr\n0.661733 0.661733 0.661733 Re\n0.082118 0.417882 0.750000 Re\n0.582118 0.250000 0.917882 Re\n0.338267 0.338267 0.338267 Re\n0.917882 0.582118 0.250000 Re\n0.161733 0.161733 0.161733 Re\n0.750000 0.082118 0.417882 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.250000 0.917882 0.582118 Re\n0.838267 0.838267 0.838267 Re\n0.417882 0.750000 0.082118 Re\n0.791171 0.224459 0.303063 O\n0.476834 0.414801 0.184992 O\n0.162834 0.552907 0.536060 O\n0.001052 0.231669 0.303454 O\n0.963940 0.947093 0.337166 O\n0.291171 0.803063 0.724459 O\n0.021237 0.860187 0.174405 O\n0.478763 0.325595 0.639813 O\n0.085199 0.023166 0.315008 O\n0.315008 0.085199 0.023166 O\n0.447093 0.463940 0.837166 O\n0.585199 0.815008 0.523166 O\n0.184992 0.476834 0.414801 O\n0.498948 0.196546 0.268331 O\n0.414801 0.184992 0.476834 O\n0.552907 0.536060 0.162834 O\n0.523166 0.585199 0.815008 O\n0.921913 0.527075 0.725736 O\n0.472925 0.274264 0.078087 O\n0.662834 0.036060 0.052907 O\n0.696546 0.998948 0.768331 O\n0.225736 0.027075 0.421913 O\n0.337166 0.963940 0.947093 O\n0.696937 0.208829 0.775541 O\n0.972925 0.578087 0.774264 O\n0.803454 0.731669 0.501052 O\n0.825595 0.978763 0.139813 O\n0.536060 0.162834 0.552907 O\n0.360187 0.521237 0.674405 O\n0.684992 0.914801 0.976834 O\n0.274264 0.078087 0.472925 O\n0.775541 0.696937 0.208829 O\n0.768331 0.696546 0.998948 O\n0.914801 0.976834 0.684992 O\n0.139813 0.825595 0.978763 O\n0.027075 0.421913 0.225736 O\n0.231669 0.303454 0.001052 O\n0.639813 0.478763 0.325595 O\n0.224459 0.303063 0.791171 O\n0.196546 0.268331 0.498948 O\n0.174405 0.021237 0.860187 O\n0.268331 0.498948 0.196546 O\n0.325595 0.639813 0.478763 O\n0.501052 0.803454 0.731669 O\n0.078087 0.472925 0.274264 O\n0.724459 0.291171 0.803063 O\n0.731669 0.501052 0.803454 O\n0.303454 0.001052 0.231669 O\n0.978763 0.139813 0.825595 O\n0.527075 0.725736 0.921913 O\n0.774264 0.972925 0.578087 O\n0.837166 0.447093 0.463940 O\n0.947093 0.337166 0.963940 O\n0.275541 0.708829 0.196937 O\n0.463940 0.837166 0.447093 O\n0.196937 0.275541 0.708829 O\n0.725736 0.921913 0.527075 O\n0.052907 0.662834 0.036060 O\n0.578087 0.774264 0.972925 O\n0.023166 0.315008 0.085199 O\n0.708829 0.196937 0.275541 O\n0.976834 0.684992 0.914801 O\n0.421913 0.225736 0.027075 O\n0.803063 0.724459 0.291171 O\n0.674405 0.360187 0.521237 O\n0.303063 0.791171 0.224459 O\n0.860187 0.174405 0.021237 O\n0.208829 0.775541 0.696937 O\n0.998948 0.768331 0.696546 O\n0.036060 0.052907 0.662834 O\n0.815008 0.523166 0.585199 O\n0.521237 0.674405 0.360187 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"Sr",
"Re",
"O"
],
"chemical_system": "O-Re-Sr",
"density": 5.919100128170659,
"density_atomic": 0.06755739003238943,
"volume": 1687.4541770388748,
"volume_molar": 8.914111035243916,
"formula_full": "Sr30 Re12 O72",
"formula_reduced": "Sr5(ReO6)2",
"formula_anonymous": "A2B5C12",
"energy": -884.12583911,
"energy_per_atom": -7.755489816754386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.66183911,
"band_gap": 2.0386999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0235624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.786000Z",
"spacegroup": 167
},
{
"id": "mp-695957",
"created_at": "2022-09-04T14:41:57.629164Z",
"structure_string": "Ni4 H48 Br8 O48\n1.0\n11.131511 0.000000 0.000000\n0.000000 11.131511 0.000000\n0.000000 0.000000 11.131511\nNi H Br O\n4 48 8 48\ndirect\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.046955 0.633839 0.203604 H\n0.953045 0.133839 0.296396 H\n0.453045 0.366161 0.703604 H\n0.546955 0.866161 0.796396 H\n0.203604 0.046955 0.633839 H\n0.296396 0.953045 0.133839 H\n0.703604 0.453045 0.366161 H\n0.796396 0.546955 0.866161 H\n0.633839 0.203604 0.046955 H\n0.133839 0.296396 0.953045 H\n0.366161 0.703604 0.453045 H\n0.866161 0.796396 0.546955 H\n0.953045 0.366161 0.796396 H\n0.046955 0.866161 0.703604 H\n0.546955 0.633839 0.296396 H\n0.453045 0.133839 0.203604 H\n0.796396 0.953045 0.366161 H\n0.703604 0.046955 0.866161 H\n0.296396 0.546955 0.633839 H\n0.203604 0.453045 0.133839 H\n0.366161 0.796396 0.953045 H\n0.866161 0.703604 0.046955 H\n0.633839 0.296396 0.546955 H\n0.133839 0.203604 0.453045 H\n0.197322 0.401773 0.885697 H\n0.802678 0.901773 0.614303 H\n0.302678 0.598227 0.385697 H\n0.697322 0.098227 0.114303 H\n0.885697 0.197322 0.401773 H\n0.614303 0.802678 0.901773 H\n0.385697 0.302678 0.598227 H\n0.114303 0.697322 0.098227 H\n0.401773 0.885697 0.197322 H\n0.901773 0.614303 0.802678 H\n0.598227 0.385697 0.302678 H\n0.098227 0.114303 0.697322 H\n0.802678 0.598227 0.114303 H\n0.197322 0.098227 0.385697 H\n0.697322 0.401773 0.614303 H\n0.302678 0.901773 0.885697 H\n0.114303 0.802678 0.598227 H\n0.385697 0.197322 0.098227 H\n0.614303 0.697322 0.401773 H\n0.885697 0.302678 0.901773 H\n0.598227 0.114303 0.802678 H\n0.098227 0.385697 0.197322 H\n0.401773 0.614303 0.697322 H\n0.901773 0.885697 0.302678 H\n0.167687 0.832313 0.332313 Br\n0.832313 0.332313 0.167687 Br\n0.332313 0.167687 0.832313 Br\n0.667687 0.667687 0.667687 Br\n0.832313 0.167687 0.667687 Br\n0.167687 0.667687 0.832313 Br\n0.667687 0.832313 0.167687 Br\n0.332313 0.332313 0.332313 Br\n0.126525 0.643660 0.166245 O\n0.873475 0.143660 0.333755 O\n0.373475 0.356340 0.666245 O\n0.626525 0.856340 0.833755 O\n0.166245 0.126525 0.643660 O\n0.333755 0.873475 0.143660 O\n0.666245 0.373475 0.356340 O\n0.833755 0.626525 0.856340 O\n0.643660 0.166245 0.126525 O\n0.143660 0.333755 0.873475 O\n0.356340 0.666245 0.373475 O\n0.856340 0.833755 0.626525 O\n0.873475 0.356340 0.833755 O\n0.126525 0.856340 0.666245 O\n0.626525 0.643660 0.333755 O\n0.373475 0.143660 0.166245 O\n0.833755 0.873475 0.356340 O\n0.666245 0.126525 0.856340 O\n0.333755 0.626525 0.643660 O\n0.166245 0.373475 0.143660 O\n0.356340 0.833755 0.873475 O\n0.856340 0.666245 0.126525 O\n0.643660 0.333755 0.626525 O\n0.143660 0.166245 0.373475 O\n0.512405 0.470209 0.839254 O\n0.487595 0.970209 0.660746 O\n0.987595 0.529791 0.339254 O\n0.012405 0.029791 0.160746 O\n0.839254 0.512405 0.470209 O\n0.660746 0.487595 0.970209 O\n0.339254 0.987595 0.529791 O\n0.160746 0.012405 0.029791 O\n0.470209 0.839254 0.512405 O\n0.970209 0.660746 0.487595 O\n0.529791 0.339254 0.987595 O\n0.029791 0.160746 0.012405 O\n0.487595 0.529791 0.160746 O\n0.512405 0.029791 0.339254 O\n0.012405 0.470209 0.660746 O\n0.987595 0.970209 0.839254 O\n0.160746 0.487595 0.529791 O\n0.339254 0.512405 0.029791 O\n0.660746 0.012405 0.470209 O\n0.839254 0.987595 0.970209 O\n0.529791 0.160746 0.487595 O\n0.029791 0.339254 0.512405 O\n0.470209 0.660746 0.012405 O\n0.970209 0.839254 0.987595 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ni",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Ni-O",
"density": 2.035004672979747,
"density_atomic": 0.07829993401368542,
"volume": 1379.3115072245598,
"volume_molar": 7.691118563327831,
"formula_full": "Ni4 H48 Br8 O48",
"formula_reduced": "NiH12(BrO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -493.33269894,
"energy_per_atom": -4.567895360555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.19269894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.2270614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.161000Z",
"spacegroup": 205
},
{
"id": "mp-557055",
"created_at": "2022-09-04T14:41:58.168173Z",
"structure_string": "Cu2 Cl2 F20\n1.0\n9.312312 0.000000 0.000000\n0.000000 5.148387 0.000000\n0.000000 1.771659 7.684736\nCu Cl F\n2 2 20\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n0.096957 0.408488 0.841774 F\n0.596957 0.091512 0.158226 F\n0.903043 0.591512 0.158226 F\n0.403043 0.908488 0.841774 F\n0.097743 0.785411 0.974026 F\n0.597743 0.714589 0.025974 F\n0.902257 0.214589 0.025974 F\n0.402257 0.285411 0.974026 F\n0.120656 0.341064 0.154097 F\n0.620656 0.158936 0.845903 F\n0.879344 0.658936 0.845903 F\n0.379344 0.841064 0.154097 F\n0.104320 0.780451 0.408777 F\n0.604320 0.719549 0.591223 F\n0.895680 0.219549 0.591223 F\n0.395680 0.280451 0.408777 F\n0.157918 0.112452 0.588387 F\n0.657918 0.387548 0.411613 F\n0.842082 0.887548 0.411613 F\n0.342082 0.612452 0.588387 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Cl",
"F"
],
"chemical_system": "Cl-Cu-F",
"density": 2.6049163454854716,
"density_atomic": 0.06514087473188163,
"volume": 368.4322646692028,
"volume_molar": 9.244795659847975,
"formula_full": "Cu2 Cl2 F20",
"formula_reduced": "CuClF10",
"formula_anonymous": "ABC10",
"energy": -74.98418312999999,
"energy_per_atom": -3.1243409637499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.74418313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4840178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.800000Z",
"spacegroup": 14
},
{
"id": "mp-567594",
"created_at": "2022-09-04T14:41:57.755347Z",
"structure_string": "Cs4 Hg2 I8\n1.0\n8.657157 0.000000 0.000000\n0.000000 8.121005 0.000000\n0.000000 4.181828 10.598948\nCs Hg I\n4 2 8\ndirect\n0.744454 0.785941 0.907336 Cs\n0.238554 0.660807 0.533688 Cs\n0.244454 0.214059 0.092664 Cs\n0.738554 0.339193 0.466312 Cs\n0.739726 0.907159 0.273282 Hg\n0.239726 0.092841 0.726718 Hg\n0.505666 0.249600 0.789825 I\n0.743750 0.279114 0.145996 I\n0.248614 0.187390 0.455801 I\n0.977235 0.258961 0.783394 I\n0.243750 0.720886 0.854004 I\n0.005666 0.750400 0.210175 I\n0.748614 0.812610 0.544199 I\n0.477235 0.741039 0.216606 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I",
"density": 4.341088027268812,
"density_atomic": 0.018787984910480008,
"volume": 745.1570813318435,
"volume_molar": 32.05314880065092,
"formula_full": "Cs4 Hg2 I8",
"formula_reduced": "Cs2HgI4",
"formula_anonymous": "AB2C4",
"energy": -34.08784104,
"energy_per_atom": -2.4348457885714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.05584104,
"band_gap": 2.0977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.386000Z",
"spacegroup": 4
},
{
"id": "mp-1197608",
"created_at": "2022-09-04T14:41:57.758656Z",
"structure_string": "Na12 Mg4 P12 H96 O88\n1.0\n-0.000000 -9.268600 0.000000\n-14.764793 -0.000001 0.033371\n0.031474 0.000000 -15.164086\nNa Mg P H O\n12 4 12 96 88\ndirect\n0.966337 0.142677 0.209318 Na\n0.533663 0.642677 0.709318 Na\n0.033663 0.857323 0.790682 Na\n0.466337 0.357323 0.290682 Na\n0.235623 0.247170 0.937727 Na\n0.264377 0.747170 0.437727 Na\n0.764377 0.752830 0.062273 Na\n0.735623 0.252830 0.562273 Na\n0.808678 0.386001 0.204012 Na\n0.691322 0.886001 0.704012 Na\n0.191322 0.613999 0.795988 Na\n0.308678 0.113999 0.295988 Na\n0.956712 0.248813 0.819811 Mg\n0.543287 0.748813 0.319811 Mg\n0.043288 0.751187 0.180189 Mg\n0.456713 0.251187 0.680189 Mg\n0.727378 0.404415 0.901284 P\n0.772621 0.904415 0.401284 P\n0.272622 0.595585 0.098716 P\n0.227379 0.095585 0.598716 P\n0.721033 0.108357 0.909327 P\n0.778967 0.608357 0.409327 P\n0.278967 0.891643 0.090673 P\n0.221033 0.391643 0.590673 P\n0.843209 0.259617 0.016641 P\n0.656791 0.759617 0.516641 P\n0.156791 0.740383 0.983359 P\n0.343209 0.240383 0.483359 P\n0.997203 0.194875 0.653431 H\n0.502797 0.694875 0.153431 H\n0.002797 0.805125 0.346569 H\n0.497203 0.305125 0.846569 H\n0.993788 0.304322 0.655614 H\n0.506212 0.804322 0.155614 H\n0.006212 0.695678 0.344386 H\n0.493788 0.195678 0.844386 H\n0.114281 0.404024 0.844875 H\n0.385719 0.904024 0.344875 H\n0.885719 0.595976 0.155125 H\n0.614281 0.095976 0.655125 H\n0.193791 0.347494 0.767689 H\n0.306209 0.847494 0.267689 H\n0.806209 0.652506 0.232311 H\n0.693791 0.152506 0.732311 H\n0.192959 0.146555 0.769985 H\n0.307041 0.646555 0.269985 H\n0.807041 0.853445 0.230015 H\n0.692959 0.353445 0.730015 H\n0.109670 0.087822 0.843950 H\n0.390330 0.587822 0.343950 H\n0.890330 0.912178 0.156050 H\n0.609670 0.412178 0.656050 H\n0.651173 0.101619 0.239541 H\n0.848827 0.601619 0.739541 H\n0.348827 0.898381 0.760459 H\n0.151173 0.398381 0.260459 H\n0.731968 0.078084 0.326974 H\n0.768032 0.578084 0.826974 H\n0.268032 0.921916 0.673026 H\n0.231968 0.421916 0.173026 H\n0.763010 0.314215 0.377918 H\n0.736990 0.814215 0.877918 H\n0.236990 0.685785 0.622082 H\n0.263010 0.185785 0.122082 H\n0.713673 0.235600 0.313346 H\n0.786327 0.735600 0.813346 H\n0.286327 0.764400 0.686654 H\n0.213673 0.264400 0.186654 H\n0.874900 0.021075 0.054542 H\n0.625100 0.521075 0.554542 H\n0.125100 0.978925 0.945458 H\n0.374900 0.478925 0.445458 H\n0.033257 0.000748 0.087384 H\n0.466743 0.500748 0.587384 H\n0.966743 0.999252 0.912616 H\n0.533257 0.499252 0.412616 H\n0.977567 0.196312 0.396340 H\n0.522433 0.696312 0.896340 H\n0.022433 0.803688 0.603660 H\n0.477567 0.303688 0.103660 H\n0.119550 0.244520 0.363633 H\n0.380450 0.744520 0.863633 H\n0.880450 0.755480 0.636367 H\n0.619550 0.255480 0.136367 H\n0.626819 0.535049 0.261363 H\n0.873181 0.035049 0.761363 H\n0.373181 0.464951 0.738637 H\n0.126819 0.964951 0.238637 H\n0.544363 0.517186 0.174181 H\n0.955637 0.017186 0.674181 H\n0.455637 0.482814 0.825819 H\n0.044363 0.982814 0.325819 H\n0.318059 0.411946 0.039308 H\n0.181941 0.911946 0.539308 H\n0.681941 0.588054 0.960692 H\n0.818059 0.088054 0.460692 H\n0.444907 0.381573 0.975778 H\n0.055093 0.881573 0.475778 H\n0.555093 0.618427 0.024222 H\n0.944907 0.118427 0.524222 H\n0.433535 0.115135 0.977950 H\n0.066465 0.615135 0.477950 H\n0.566465 0.884865 0.022050 H\n0.933535 0.384865 0.522050 H\n0.301113 0.069247 0.026966 H\n0.198887 0.569247 0.526966 H\n0.698887 0.930753 0.973034 H\n0.801113 0.430753 0.473034 H\n0.874699 0.492836 0.047749 H\n0.625301 0.992836 0.547749 H\n0.125301 0.507164 0.952251 H\n0.374699 0.007164 0.452251 H\n0.025773 0.494835 0.097274 H\n0.474227 0.994835 0.597274 H\n0.974227 0.505165 0.902726 H\n0.525773 0.005165 0.402726 H\n0.982202 0.494254 0.336815 H\n0.517798 0.994254 0.836815 H\n0.017798 0.505746 0.663185 H\n0.482202 0.005746 0.163185 H\n0.967904 0.391977 0.361467 H\n0.532096 0.891977 0.861467 H\n0.032096 0.608023 0.638533 H\n0.467904 0.108023 0.138533 H\n0.562944 0.404172 0.891846 O\n0.937056 0.904172 0.391846 O\n0.437056 0.595828 0.108154 O\n0.062944 0.095828 0.608154 O\n0.802038 0.350523 0.828041 O\n0.697962 0.850523 0.328041 O\n0.197962 0.649477 0.171959 O\n0.302038 0.149477 0.671959 O\n0.790870 0.499628 0.916943 O\n0.709130 0.999628 0.416944 O\n0.209130 0.500372 0.083057 O\n0.290870 0.000372 0.583056 O\n0.761370 0.353611 0.995554 O\n0.738630 0.853611 0.495554 O\n0.238630 0.646389 0.004446 O\n0.261370 0.146389 0.504446 O\n0.793405 0.024543 0.948616 O\n0.706595 0.524543 0.448616 O\n0.206595 0.975457 0.051384 O\n0.293405 0.475457 0.551384 O\n0.559301 0.097537 0.891172 O\n0.940699 0.597537 0.391172 O\n0.440699 0.902463 0.108828 O\n0.059301 0.402463 0.608828 O\n0.803712 0.144496 0.828562 O\n0.696289 0.644497 0.328562 O\n0.196288 0.855504 0.171438 O\n0.303711 0.355503 0.671438 O\n0.723471 0.186546 0.986199 O\n0.776529 0.686546 0.486200 O\n0.276529 0.813454 0.013801 O\n0.223471 0.313454 0.513800 O\n0.854193 0.255987 0.114982 O\n0.645807 0.755987 0.614982 O\n0.145807 0.744013 0.885018 O\n0.354193 0.244013 0.385018 O\n0.975681 0.249699 0.959070 O\n0.524319 0.749700 0.459070 O\n0.024319 0.750301 0.040930 O\n0.475681 0.250300 0.540930 O\n0.948772 0.248576 0.681169 O\n0.551228 0.748576 0.181169 O\n0.051228 0.751424 0.318831 O\n0.448772 0.251424 0.818831 O\n0.131093 0.341601 0.820511 O\n0.368907 0.841601 0.320511 O\n0.868907 0.658399 0.179489 O\n0.631093 0.158399 0.679489 O\n0.127733 0.150937 0.821848 O\n0.372268 0.650937 0.321849 O\n0.872267 0.849063 0.178152 O\n0.627732 0.349063 0.678151 O\n0.734087 0.121003 0.277046 O\n0.765913 0.621003 0.777046 O\n0.265913 0.878997 0.722954 O\n0.234087 0.378997 0.222954 O\n0.703861 0.301678 0.325660 O\n0.796139 0.801678 0.825660 O\n0.296139 0.698322 0.674340 O\n0.203861 0.198322 0.174340 O\n0.933324 0.012968 0.108790 O\n0.566676 0.512968 0.608790 O\n0.066676 0.987032 0.891210 O\n0.433324 0.487032 0.391210 O\n0.024433 0.224080 0.344181 O\n0.475567 0.724080 0.844181 O\n0.975567 0.775920 0.655819 O\n0.524433 0.275920 0.155819 O\n0.605611 0.486635 0.218570 O\n0.894389 0.986635 0.718570 O\n0.394389 0.513365 0.781430 O\n0.105611 0.013365 0.281430 O\n0.370799 0.357863 0.017375 O\n0.129202 0.857863 0.517375 O\n0.629201 0.642137 0.982625 O\n0.870798 0.142137 0.482625 O\n0.352341 0.128251 0.019025 O\n0.147658 0.628251 0.519024 O\n0.647659 0.871749 0.980975 O\n0.852342 0.371749 0.480976 O\n0.918844 0.496107 0.106511 O\n0.581155 0.996107 0.606511 O\n0.081156 0.503893 0.893489 O\n0.418845 0.003893 0.393489 O\n0.990182 0.432011 0.311636 O\n0.509818 0.932011 0.811636 O\n0.009819 0.567989 0.688364 O\n0.490182 0.067989 0.188364 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 1.800021990506561,
"density_atomic": 0.10215982891169935,
"volume": 2075.179669527831,
"volume_molar": 5.894822675559849,
"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1217.42687218,
"energy_per_atom": -5.742579585754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.97087218,
"band_gap": 4.9619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.710000Z",
"spacegroup": 14
},
{
"id": "mp-1194114",
"created_at": "2022-09-04T14:41:57.765920Z",
"structure_string": "Mg13 Al16\n1.0\n-5.211702 5.211702 5.211702\n5.211702 -5.211702 5.211702\n5.211702 5.211702 -5.211702\nMg Al\n13 16\ndirect\n0.402402 0.687327 0.000000 Mg\n0.715076 0.312673 0.312673 Mg\n0.402402 0.000000 0.687327 Mg\n0.687327 0.402402 0.000000 Mg\n0.000000 0.402402 0.687327 Mg\n0.312673 0.715076 0.312673 Mg\n0.312673 0.312673 0.715076 Mg\n0.000000 0.687327 0.402402 Mg\n0.687327 0.000000 0.402402 Mg\n0.597598 0.597598 0.284924 Mg\n0.284924 0.597598 0.597598 Mg\n0.597598 0.284924 0.597598 Mg\n0.000000 0.000000 0.000000 Mg\n0.366520 0.185762 0.000000 Al\n0.180757 0.814238 0.814238 Al\n0.366520 0.000000 0.185762 Al\n0.185762 0.366520 0.000000 Al\n0.000000 0.366520 0.185762 Al\n0.814238 0.180757 0.814238 Al\n0.814238 0.814238 0.180757 Al\n0.000000 0.185762 0.366520 Al\n0.185762 0.000000 0.366520 Al\n0.633480 0.633480 0.819243 Al\n0.819243 0.633480 0.633480 Al\n0.633480 0.819243 0.633480 Al\n0.656636 0.000000 0.000000 Al\n0.000000 0.656636 0.000000 Al\n0.000000 0.000000 0.656636 Al\n0.343364 0.343364 0.343364 Al\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 2.1926035525666667,
"density_atomic": 0.051215248102502615,
"volume": 566.2376162263075,
"volume_molar": 11.758491822488566,
"formula_full": "Mg13 Al16",
"formula_reduced": "Mg13Al16",
"formula_anonymous": "A13B16",
"energy": -80.15489019,
"energy_per_atom": -2.763961730689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.15489019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2503488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.066000Z",
"spacegroup": 217
},
{
"id": "mp-14734",
"created_at": "2022-09-04T14:41:58.167035Z",
"structure_string": "Cs4 C4 O4 F12\n1.0\n7.904872 0.000000 0.000000\n0.000000 6.077834 0.000000\n0.000000 0.134000 9.629981\nCs C O F\n4 4 4 12\ndirect\n0.658186 0.267724 0.179081 Cs\n0.158186 0.732276 0.320919 Cs\n0.341814 0.732276 0.820919 Cs\n0.841814 0.267724 0.679081 Cs\n0.295259 0.266881 0.567431 C\n0.795259 0.733119 0.932569 C\n0.704741 0.733119 0.432569 C\n0.204741 0.266881 0.067431 C\n0.291625 0.432873 0.083213 O\n0.708375 0.567127 0.916787 O\n0.208375 0.432873 0.583213 O\n0.791625 0.567127 0.416787 O\n0.121778 0.242020 0.936998 F\n0.378222 0.242020 0.436998 F\n0.621778 0.757980 0.563002 F\n0.878222 0.757980 0.063002 F\n0.294646 0.056454 0.080192 F\n0.794646 0.943546 0.419808 F\n0.705354 0.943546 0.919808 F\n0.205354 0.056454 0.580192 F\n0.068432 0.231635 0.164966 F\n0.568432 0.768365 0.335034 F\n0.931568 0.768365 0.835034 F\n0.431568 0.231635 0.664966 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"C",
"O",
"F"
],
"chemical_system": "C-Cs-F-O",
"density": 3.1283739481920527,
"density_atomic": 0.05187309192833973,
"volume": 462.667620298302,
"volume_molar": 11.609373060544199,
"formula_full": "Cs4 C4 O4 F12",
"formula_reduced": "CsCOF3",
"formula_anonymous": "ABCD3",
"energy": -139.19969231,
"energy_per_atom": -5.799987179583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.90769231,
"band_gap": 6.1248000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.472000Z",
"spacegroup": 14
}
]
}