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{
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"results": [
{
"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,
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"elements": [
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],
"chemical_system": "Ag-Br-K-Ta",
"density": 4.283504584123869,
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"volume": 328.12878962534984,
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"formula_full": "K2 Ta1 Ag1 Br6",
"formula_reduced": "K2TaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.64612363,
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"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,
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"elements": [
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"Sc",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K-Sc",
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"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,
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"updated_at": "2021-11-28T01:34:33.971000Z",
"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,
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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-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,
"band_gap": 3.1831,
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"total_magnetization": 1.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.175000Z",
"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,
"decomposes_to": null,
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"energy_uncorrected": -34.55534816,
"band_gap": 3.2105,
"is_gap_direct": false,
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"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.060000Z",
"spacegroup": 225
},
{
"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,
"nelements": 4,
"elements": [
"K",
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-K-Mo",
"density": 3.9022292481413694,
"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,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -35.18848383,
"band_gap": 0.6656,
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"is_magnetic": true,
"total_magnetization": 2.997723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.901000Z",
"spacegroup": 225
},
{
"id": "mp-998568",
"created_at": "2022-09-04T14:40:28.838048Z",
"structure_string": "K1 Ag1 Br3\n1.0\n5.418229 0.000000 0.000000\n0.000000 5.418229 0.000000\n0.000000 0.000000 5.417086\nK Ag Br\n1 1 3\ndirect\n0.000000 0.000000 0.001396 K\n0.500000 0.500000 0.514687 Ag\n0.000000 0.500000 0.515677 Br\n0.500000 0.500000 0.014711 Br\n0.500000 0.000000 0.515677 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-K",
"density": 4.037557120362439,
"density_atomic": 0.03144050847637705,
"volume": 159.0305068938936,
"volume_molar": 19.154081952983553,
"formula_full": "K1 Ag1 Br3",
"formula_reduced": "KAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.75591907,
"energy_per_atom": -2.9511838139999997,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -13.15391907,
"band_gap": 0.0,
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"total_magnetization": 0.0080686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.362000Z",
"spacegroup": 99
},
{
"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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"Ag",
"Br"
],
"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-1229171",
"created_at": "2022-09-04T14:42:42.882179Z",
"structure_string": "Ag6 S2 I1 Br1\n1.0\n-4.847918 0.000000 -5.037952\n4.847918 -4.963439 0.000000\n-4.847918 -4.963439 0.000000\nAg S I Br\n6 2 1 1\ndirect\n0.985740 0.992870 0.507130 Ag\n0.985740 0.492870 0.007130 Ag\n0.521510 0.053807 0.946193 Ag\n0.521510 0.467703 0.532297 Ag\n0.327964 0.898013 0.570049 Ag\n0.327964 0.429951 0.101987 Ag\n0.490824 0.245412 0.254588 S\n0.490824 0.745412 0.754588 S\n0.990338 0.995169 0.004831 I\n0.973589 0.486795 0.513205 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"I",
"Br"
],
"chemical_system": "Ag-Br-I-S",
"density": 6.288392755380496,
"density_atomic": 0.041245637905014246,
"volume": 242.44988095539424,
"volume_molar": 14.600673103586272,
"formula_full": "Ag6 S2 I1 Br1",
"formula_reduced": "Ag6S2IBr",
"formula_anonymous": "ABC2D6",
"energy": -31.3384903,
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"updated_at": "2021-11-28T01:35:57.268000Z",
"spacegroup": 42
},
{
"id": "mp-1229151",
"created_at": "2022-09-04T14:39:39.912106Z",
"structure_string": "Ag15 S5 I4 Br1\n1.0\n4.936213 0.027121 4.954583\n-4.911428 4.955389 4.957660\n-0.028437 -9.849805 4.868269\nAg S I Br\n15 5 4 1\ndirect\n0.274470 0.243898 0.867244 Ag\n0.678525 0.645865 0.064185 Ag\n0.078452 0.045056 0.260539 Ag\n0.476349 0.444328 0.465502 Ag\n0.876763 0.845325 0.666804 Ag\n0.446177 0.055428 0.012231 Ag\n0.844615 0.455417 0.211787 Ag\n0.242842 0.858159 0.413094 Ag\n0.643025 0.257036 0.613212 Ag\n0.045263 0.660816 0.815230 Ag\n0.395176 0.885954 0.750319 Ag\n0.801683 0.281045 0.949012 Ag\n0.197913 0.685577 0.148558 Ag\n0.599669 0.084977 0.346947 Ag\n0.997893 0.484152 0.549739 Ag\n0.844585 0.304948 0.383878 S\n0.242109 0.707877 0.587105 S\n0.641696 0.106345 0.787757 S\n0.042289 0.507010 0.985703 S\n0.442955 0.907062 0.184421 S\n0.395504 0.400709 0.202457 I\n0.795071 0.800256 0.400890 I\n0.194645 0.199458 0.602439 I\n0.595867 0.598962 0.800504 I\n0.008462 0.001340 0.996441 Br\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ag",
"S",
"I",
"Br"
],
"chemical_system": "Ag-Br-I-S",
"density": 6.535109634527873,
"density_atomic": 0.04158655390079966,
"volume": 601.1558461813129,
"volume_molar": 14.4809804976031,
"formula_full": "Ag15 S5 I4 Br1",
"formula_reduced": "Ag15S5I4Br",
"formula_anonymous": "AB4C5D15",
"energy": -77.99784024,
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"energy_above_hull": null,
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"energy_uncorrected": -73.43284024,
"band_gap": 0.5666000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.814000Z",
"spacegroup": 1
},
{
"id": "mp-1223756",
"created_at": "2022-09-04T14:45:12.837481Z",
"structure_string": "In2 Ag1 Te3 Br1\n1.0\n4.300707 0.000000 0.000000\n0.000000 4.300707 0.000000\n0.000000 0.000000 11.705470\nIn Ag Te Br\n2 1 3 1\ndirect\n0.500000 0.500000 0.735813 In\n0.500000 0.500000 0.264187 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.760412 Te\n0.000000 0.000000 0.239588 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Br\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-In-Te",
"density": 6.137387253693651,
"density_atomic": 0.03233176936602494,
"volume": 216.50531774966146,
"volume_molar": 18.62607855395697,
"formula_full": "In2 Ag1 Te3 Br1",
"formula_reduced": "In2AgTe3Br",
"formula_anonymous": "ABC2D3",
"energy": -23.13459077,
"energy_per_atom": -3.3049415385714283,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 7.3e-06,
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"updated_at": "2021-11-28T01:36:52.840000Z",
"spacegroup": 123
},
{
"id": "mp-1223994",
"created_at": "2022-09-04T14:40:14.583515Z",
"structure_string": "In4 Ag2 Se6 Br2\n1.0\n7.023675 -4.123758 0.000000\n7.023675 4.123758 0.000000\n4.602523 0.000000 6.719686\nIn Ag Se Br\n4 2 6 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.591740 0.591740 0.591740 Ag\n0.408260 0.408260 0.408260 Ag\n0.241380 0.787316 0.241380 Se\n0.787316 0.241380 0.241380 Se\n0.241380 0.241380 0.787316 Se\n0.758620 0.212684 0.758620 Se\n0.212684 0.758620 0.758620 Se\n0.758620 0.758620 0.212684 Se\n0.255715 0.255715 0.255715 Br\n0.744285 0.744285 0.744285 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"In",
"Ag",
"Se",
"Br"
],
"chemical_system": "Ag-Br-In-Se",
"density": 5.582280136918936,
"density_atomic": 0.035965945481710844,
"volume": 389.2571100937464,
"volume_molar": 16.7440079201097,
"formula_full": "In4 Ag2 Se6 Br2",
"formula_reduced": "In2AgSe3Br",
"formula_anonymous": "ABC2D3",
"energy": -51.76363263,
"energy_per_atom": -3.6974023307142856,
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"updated_at": "2021-11-28T01:34:59.184000Z",
"spacegroup": 166
}
]
}