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{
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"results": [
{
"id": "mp-998553",
"created_at": "2022-09-04T14:44:01.193018Z",
"structure_string": "K2 Ag2 Br6\n1.0\n6.540504 -3.835873 0.000000\n6.540504 3.835873 0.000000\n4.290842 0.000000 6.251463\nK Ag Br\n2 2 6\ndirect\n0.268153 0.268153 0.268153 K\n0.768153 0.768153 0.768153 K\n0.003031 0.003031 0.003031 Ag\n0.503031 0.503031 0.503031 Ag\n0.809491 0.251628 0.696197 Br\n0.696197 0.809491 0.251628 Br\n0.251628 0.696197 0.809491 Br\n0.309491 0.196197 0.751628 Br\n0.196197 0.751628 0.309491 Br\n0.751628 0.309491 0.196197 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Br-K",
"density": 4.093945171863551,
"density_atomic": 0.03187960294819171,
"volume": 313.6801928258402,
"volume_molar": 18.890262748211523,
"formula_full": "K2 Ag2 Br6",
"formula_reduced": "KAgBr3",
"formula_anonymous": "ABC3",
"energy": -29.55902001,
"energy_per_atom": -2.955902001,
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"updated_at": "2021-11-28T01:36:25.381000Z",
"spacegroup": 161
},
{
"id": "mp-1110917",
"created_at": "2022-09-04T14:39:34.467097Z",
"structure_string": "K2 Ag1 Mo1 Br6\n1.0\n0.000000 5.451448 5.451448\n5.451448 0.000000 5.451448\n5.451448 5.451448 0.000000\nK Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.759936 0.240064 0.240064 Br\n0.240064 0.240064 0.759936 Br\n0.240064 0.759936 0.759936 Br\n0.240064 0.759936 0.240064 Br\n0.759936 0.240064 0.759936 Br\n0.759936 0.759936 0.240064 Br\n",
"nsites": 10,
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"elements": [
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"Mo",
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],
"chemical_system": "Ag-Br-K-Mo",
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"density_atomic": 0.030862733085768913,
"volume": 324.01537388829286,
"volume_molar": 19.512661899593283,
"formula_full": "K2 Ag1 Mo1 Br6",
"formula_reduced": "K2AgMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.39248383,
"energy_per_atom": -3.839248383,
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"band_gap": 0.6656,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.901000Z",
"spacegroup": 225
},
{
"id": "mp-1110916",
"created_at": "2022-09-04T14:46:10.151476Z",
"structure_string": "K2 Nd1 Ag1 Br6\n1.0\n0.000000 5.730250 5.730250\n5.730250 0.000000 5.730250\n5.730250 5.730250 0.000000\nK Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750902 0.249098 0.249098 Br\n0.249098 0.249098 0.750902 Br\n0.249098 0.750902 0.750902 Br\n0.249098 0.750902 0.249098 Br\n0.750902 0.249098 0.750902 Br\n0.750902 0.750902 0.249098 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Nd",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Nd",
"density": 3.5730496519607304,
"density_atomic": 0.026573532776587583,
"volume": 376.3142854987812,
"volume_molar": 22.66217597272487,
"formula_full": "K2 Nd1 Ag1 Br6",
"formula_reduced": "K2NdAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -37.75934816,
"energy_per_atom": -3.7759348160000004,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.55534816,
"band_gap": 3.2105,
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"is_magnetic": false,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.060000Z",
"spacegroup": 225
},
{
"id": "mp-1110914",
"created_at": "2022-09-04T14:42:07.411415Z",
"structure_string": "K2 Pr1 Ag1 Br6\n1.0\n0.000000 5.750043 5.750043\n5.750043 0.000000 5.750043\n5.750043 5.750043 0.000000\nK Pr Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.751669 0.248331 0.248331 Br\n0.248331 0.248331 0.751669 Br\n0.248331 0.751669 0.751669 Br\n0.248331 0.751669 0.248331 Br\n0.751669 0.248331 0.751669 Br\n0.751669 0.751669 0.248331 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Pr",
"density": 3.5217168208648424,
"density_atomic": 0.026300059256755052,
"volume": 380.22728018879064,
"volume_molar": 22.897822020888565,
"formula_full": "K2 Pr1 Ag1 Br6",
"formula_reduced": "K2PrAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -37.73795643,
"energy_per_atom": -3.7737956429999997,
"energy_above_hull": null,
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"energy_uncorrected": -34.53395643,
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"total_magnetization": 1.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.175000Z",
"spacegroup": 225
},
{
"id": "mp-1110912",
"created_at": "2022-09-04T14:40:20.986699Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n0.000000 5.628720 5.628720\n5.628720 0.000000 5.628720\n5.628720 5.628720 0.000000\nK Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750442 0.249558 0.249558 Br\n0.249558 0.249558 0.750442 Br\n0.249558 0.750442 0.750442 Br\n0.249558 0.750442 0.249558 Br\n0.750442 0.249558 0.750442 Br\n0.750442 0.750442 0.249558 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-K-Sb",
"density": 3.665237938929471,
"density_atomic": 0.028037615039557217,
"volume": 356.6637171489578,
"volume_molar": 21.478791086558502,
"formula_full": "K2 Ag1 Sb1 Br6",
"formula_reduced": "K2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.2856934,
"energy_per_atom": -3.22856934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -29.0816934,
"band_gap": 1.1248,
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"total_magnetization": 0.0004453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.427000Z",
"spacegroup": 225
},
{
"id": "mp-1111998",
"created_at": "2022-09-04T14:39:08.489027Z",
"structure_string": "K2 Sc1 Ag1 Br6\n1.0\n0.000000 5.500174 5.500174\n5.500174 0.000000 5.500174\n5.500174 5.500174 0.000000\nK Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.758476 0.241524 0.241524 Br\n0.241524 0.241524 0.758476 Br\n0.241524 0.758476 0.758476 Br\n0.241524 0.758476 0.241524 Br\n0.758476 0.241524 0.758476 Br\n0.758476 0.758476 0.241524 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Sc",
"density": 3.545031524426464,
"density_atomic": 0.03004973995233452,
"volume": 332.7815819991186,
"volume_molar": 20.040575291341742,
"formula_full": "K2 Sc1 Ag1 Br6",
"formula_reduced": "K2ScAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.85949092,
"energy_per_atom": -3.8859490919999997,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.971000Z",
"spacegroup": 225
},
{
"id": "mp-1112085",
"created_at": "2022-09-04T14:44:14.003729Z",
"structure_string": "K2 Ta1 Ag1 Br6\n1.0\n0.000000 5.474420 5.474420\n5.474420 0.000000 5.474420\n5.474420 5.474420 0.000000\nK Ta Ag Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.259402 0.259402 0.740598 Br\n0.259402 0.740598 0.740598 Br\n0.740598 0.740598 0.259402 Br\n0.259402 0.740598 0.259402 Br\n0.740598 0.259402 0.740598 Br\n0.740598 0.259402 0.259402 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Ta",
"density": 4.283504584123869,
"density_atomic": 0.030475838500540527,
"volume": 328.12878962534984,
"volume_molar": 19.760377585322843,
"formula_full": "K2 Ta1 Ag1 Br6",
"formula_reduced": "K2TaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.64612363,
"energy_per_atom": -3.9646123629999996,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:30.137000Z",
"spacegroup": 225
},
{
"id": "mp-1112445",
"created_at": "2022-09-04T14:45:09.259384Z",
"structure_string": "K2 Tl1 Ag1 Br6\n1.0\n0.000000 5.598411 5.598411\n5.598411 0.000000 5.598411\n5.598411 5.598411 0.000000\nK Tl Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.748349 0.251651 0.251651 Br\n0.251651 0.251651 0.748349 Br\n0.251651 0.748349 0.748349 Br\n0.251651 0.748349 0.251651 Br\n0.748349 0.251651 0.748349 Br\n0.748349 0.748349 0.251651 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Tl",
"density": 4.116045510673685,
"density_atomic": 0.028495459790478406,
"volume": 350.93309858932133,
"volume_molar": 21.1336851704785,
"formula_full": "K2 Tl1 Ag1 Br6",
"formula_reduced": "K2TlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.00442795,
"energy_per_atom": -3.000442795,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:50.159000Z",
"spacegroup": 225
},
{
"id": "mp-1110911",
"created_at": "2022-09-04T14:45:43.026979Z",
"structure_string": "K2 Y1 Ag1 Br6\n1.0\n0.000000 5.639381 5.639381\n5.639381 0.000000 5.639381\n5.639381 5.639381 0.000000\nK Y Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.747270 0.252730 0.252730 Br\n0.252730 0.252730 0.747270 Br\n0.252730 0.747270 0.747270 Br\n0.252730 0.747270 0.252730 Br\n0.747270 0.252730 0.747270 Br\n0.747270 0.747270 0.252730 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Y",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Y",
"density": 3.4923952694695424,
"density_atomic": 0.027878903846377784,
"volume": 358.6941601112939,
"volume_molar": 21.60106721980189,
"formula_full": "K2 Y1 Ag1 Br6",
"formula_reduced": "K2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.59215641,
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"updated_at": "2021-11-28T01:37:14.594000Z",
"spacegroup": 225
},
{
"id": "mp-680482",
"created_at": "2022-09-04T14:45:57.089535Z",
"structure_string": "Ag2 Mo12 Br26\n1.0\n9.572348 0.000000 0.000000\n-3.827231 8.918957 0.000000\n-3.229578 -3.232086 14.043235\nAg Mo Br\n2 12 26\ndirect\n0.045443 0.275872 0.772205 Ag\n0.954557 0.724128 0.227795 Ag\n0.461688 0.320953 0.415393 Mo\n0.631324 0.456674 0.595267 Mo\n0.549014 0.985496 0.883890 Mo\n0.691516 0.997770 0.062399 Mo\n0.538312 0.679047 0.584607 Mo\n0.450986 0.014504 0.116110 Mo\n0.601432 0.215510 0.024331 Mo\n0.308484 0.002230 0.937601 Mo\n0.368676 0.543326 0.404733 Mo\n0.323844 0.388362 0.540352 Mo\n0.676156 0.611638 0.459648 Mo\n0.398568 0.784490 0.975669 Mo\n0.416141 0.168068 0.550281 Br\n0.510046 0.477815 0.283483 Br\n0.159041 0.254130 0.364040 Br\n0.257826 0.774486 0.800285 Br\n0.644338 0.777994 0.925584 Br\n0.234180 0.611299 0.528471 Br\n0.926799 0.771984 0.404866 Br\n0.744366 0.519077 0.063168 Br\n0.583859 0.831932 0.449719 Br\n0.162276 0.798824 0.029776 Br\n0.395286 0.054851 0.290757 Br\n0.818661 0.407569 0.732786 Br\n0.046025 0.016617 0.850865 Br\n0.255634 0.480923 0.936832 Br\n0.489954 0.522185 0.716517 Br\n0.181339 0.592431 0.267214 Br\n0.953975 0.983383 0.149135 Br\n0.538413 0.798042 0.152059 Br\n0.461587 0.201958 0.847941 Br\n0.073201 0.228016 0.595134 Br\n0.604714 0.945149 0.709243 Br\n0.355662 0.222006 0.074416 Br\n0.765820 0.388701 0.471529 Br\n0.742174 0.225514 0.199715 Br\n0.840959 0.745870 0.635960 Br\n0.837724 0.201176 0.970224 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Mo",
"density": 4.7706564881761055,
"density_atomic": 0.033362629989745,
"volume": 1198.9462465127958,
"volume_molar": 18.05055765043429,
"formula_full": "Ag2 Mo12 Br26",
"formula_reduced": "AgMo6Br13",
"formula_anonymous": "AB6C13",
"energy": -218.23009257,
"energy_per_atom": -5.455752314250001,
"energy_above_hull": null,
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"band_gap": 2.0137,
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"updated_at": "2021-11-28T01:37:14.463000Z",
"spacegroup": 2
},
{
"id": "mp-1110808",
"created_at": "2022-09-04T14:39:11.220195Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n0.000000 5.478089 5.478089\n5.478089 0.000000 5.478089\n5.478089 5.478089 0.000000\nRb Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.760469 0.239531 0.239531 Br\n0.239531 0.239531 0.760469 Br\n0.239531 0.760469 0.760469 Br\n0.239531 0.760469 0.239531 Br\n0.760469 0.239531 0.760469 Br\n0.760469 0.760469 0.239531 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Mo-Rb",
"density": 4.313949393215549,
"density_atomic": 0.03041464509249645,
"volume": 328.7889754948048,
"volume_molar": 19.80013490765905,
"formula_full": "Rb2 Ag1 Mo1 Br6",
"formula_reduced": "Rb2AgMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.46380347,
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"energy_above_hull": null,
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"band_gap": 0.6687,
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"updated_at": "2021-11-28T01:34:26.717000Z",
"spacegroup": 225
},
{
"id": "mp-1110807",
"created_at": "2022-09-04T14:39:35.511148Z",
"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n0.000000 5.749665 5.749665\n5.749665 0.000000 5.749665\n5.749665 5.749665 0.000000\nRb Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750514 0.249486 0.249486 Br\n0.249486 0.249486 0.750514 Br\n0.249486 0.750514 0.750514 Br\n0.249486 0.750514 0.249486 Br\n0.750514 0.249486 0.750514 Br\n0.750514 0.750514 0.249486 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Br"
],
"chemical_system": "Ag-Br-Nd-Rb",
"density": 3.942068392689895,
"density_atomic": 0.026305246729064435,
"volume": 380.15229824668734,
"volume_molar": 22.893306502790526,
"formula_full": "Rb2 Nd1 Ag1 Br6",
"formula_reduced": "Rb2NdAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -37.91753828,
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"updated_at": "2021-11-28T01:34:24.233000Z",
"spacegroup": 225
}
]
}