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{
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{
"id": "mp-974751",
"created_at": "2022-09-04T14:42:42.051643Z",
"structure_string": "Rb3 Zn1\n1.0\n-3.139688 3.139688 6.317535\n3.139688 -3.139688 6.317535\n3.139688 3.139688 -6.317535\nRb Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Zn\n",
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"elements": [
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],
"chemical_system": "Rb-Zn",
"density": 2.145217037470466,
"density_atomic": 0.016057552741736245,
"volume": 249.1039615023861,
"volume_molar": 37.50347800102475,
"formula_full": "Rb3 Zn1",
"formula_reduced": "Rb3Zn",
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"updated_at": "2021-11-28T01:35:49.436000Z",
"spacegroup": 139
},
{
"id": "mp-1093631",
"created_at": "2022-09-04T14:41:17.762349Z",
"structure_string": "Ba1 Hg2 Bi1\n1.0\n-5.992811 6.744829 9.402999\n5.992811 -6.744829 9.402999\n5.992811 6.744829 -9.402999\nBa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.267672 0.267672 Hg\n0.000000 0.732328 0.732328 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Hg",
"Bi"
],
"chemical_system": "Ba-Bi-Hg",
"density": 0.8164414921943298,
"density_atomic": 0.002631068076865408,
"volume": 1520.2951360975444,
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"formula_full": "Ba1 Hg2 Bi1",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.913000Z",
"spacegroup": 71
},
{
"id": "mp-1096141",
"created_at": "2022-09-04T14:39:44.327040Z",
"structure_string": "Sr2 Li1 Ga1\n1.0\n-6.343284 6.716797 8.963921\n6.343284 -6.716797 8.963921\n6.343284 6.716797 -8.963921\nSr Li Ga\n2 1 1\ndirect\n0.265312 0.000000 0.265311 Sr\n0.734689 0.000000 0.734689 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Li",
"Ga"
],
"chemical_system": "Ga-Li-Sr",
"density": 0.2738102933860131,
"density_atomic": 0.002618337348954047,
"volume": 1527.6870268828761,
"volume_molar": 229.9986578278646,
"formula_full": "Sr2 Li1 Ga1",
"formula_reduced": "Sr2LiGa",
"formula_anonymous": "ABC2",
"energy": -3.44992345,
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"energy_uncorrected": -3.44992345,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9997779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.127000Z",
"spacegroup": 71
},
{
"id": "mp-979983",
"created_at": "2022-09-04T14:40:00.698743Z",
"structure_string": "Cs6 Yb2\n1.0\n5.068430 -8.778778 0.000000\n5.068430 8.778778 0.000000\n0.000000 0.000000 8.129639\nCs Yb\n6 2\ndirect\n0.652564 0.826282 0.250000 Cs\n0.173718 0.347436 0.250000 Cs\n0.173718 0.826282 0.250000 Cs\n0.826282 0.652564 0.750000 Cs\n0.347436 0.173718 0.750000 Cs\n0.826282 0.173718 0.750000 Cs\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Yb"
],
"chemical_system": "Cs-Yb",
"density": 2.6247099522096256,
"density_atomic": 0.011058117769405382,
"volume": 723.4504250021364,
"volume_molar": 54.459003653058616,
"formula_full": "Cs6 Yb2",
"formula_reduced": "Cs3Yb",
"formula_anonymous": "AB3",
"energy": -6.90267755,
"energy_per_atom": -0.86283469375,
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"energy_uncorrected": -6.90267755,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.231000Z",
"spacegroup": 194
},
{
"id": "mp-1096324",
"created_at": "2022-09-04T14:42:52.411171Z",
"structure_string": "Mg2 Cd1 Pb1\n1.0\n-5.631653 6.211150 8.780678\n5.631653 -6.211150 8.780678\n5.631653 6.211150 -8.780678\nMg Cd Pb\n2 1 1\ndirect\n0.000000 0.251134 0.251134 Mg\n0.000000 0.748866 0.748866 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Cd-Mg-Pb",
"density": 0.4976931952973727,
"density_atomic": 0.0032558474159927967,
"volume": 1228.558801727596,
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"formula_full": "Mg2 Cd1 Pb1",
"formula_reduced": "Mg2CdPb",
"formula_anonymous": "ABC2",
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"band_gap": 0.4485999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.869000Z",
"spacegroup": 71
},
{
"id": "mp-1183943",
"created_at": "2022-09-04T14:39:31.538412Z",
"structure_string": "Cs3 Yb1\n1.0\n7.108280 0.000000 0.000000\n0.000000 7.108280 0.000000\n0.000000 0.000000 7.108280\nCs Yb\n3 1\ndirect\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Yb"
],
"chemical_system": "Cs-Yb",
"density": 2.643422112232733,
"density_atomic": 0.01113695363051883,
"volume": 359.16464526158353,
"volume_molar": 54.07350124451808,
"formula_full": "Cs3 Yb1",
"formula_reduced": "Cs3Yb",
"formula_anonymous": "AB3",
"energy": -3.46184103,
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"energy_uncorrected": -3.46184103,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.269000Z",
"spacegroup": 221
},
{
"id": "mp-639727",
"created_at": "2022-09-04T14:42:26.535587Z",
"structure_string": "Cs4\n1.0\n2.737034 -4.740682 0.000000\n2.737034 4.740682 0.000000\n0.000000 0.000000 17.755878\nCs\n4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.666667 0.333333 0.750000 Cs\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.9158377244386975,
"density_atomic": 0.008680941442910832,
"volume": 460.7795164044728,
"volume_molar": 69.37197767781161,
"formula_full": "Cs4",
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"formula_anonymous": "A",
"energy": -3.47676184,
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"updated_at": "2021-11-28T01:35:45.431000Z",
"spacegroup": 194
},
{
"id": "mp-684037",
"created_at": "2022-09-04T14:46:29.507769Z",
"structure_string": "K58 Na2 Hg96\n1.0\n17.405627 0.000000 0.000000\n0.000000 17.405627 0.000000\n0.000000 0.000000 17.405627\nK Na Hg\n58 2 96\ndirect\n0.500000 0.000000 0.500000 K\n0.295492 0.867584 0.000000 K\n0.867584 0.000000 0.704508 K\n0.687427 0.312573 0.687427 K\n0.204508 0.500000 0.367584 K\n0.187427 0.812573 0.187427 K\n0.187427 0.812573 0.812573 K\n0.312573 0.312573 0.687427 K\n0.795492 0.500000 0.632416 K\n0.000000 0.704508 0.132416 K\n0.500000 0.500000 0.000000 K\n0.704508 0.132416 0.000000 K\n0.000000 0.295492 0.867584 K\n0.312573 0.687427 0.687427 K\n0.000000 0.750000 0.500000 K\n0.867584 0.000000 0.295492 K\n0.632416 0.204508 0.500000 K\n0.250000 0.000000 0.500000 K\n0.000000 0.500000 0.750000 K\n0.812573 0.187427 0.812573 K\n0.000000 0.500000 0.500000 K\n0.812573 0.187427 0.187427 K\n0.500000 0.750000 0.000000 K\n0.187427 0.187427 0.812573 K\n0.132416 0.000000 0.295492 K\n0.687427 0.687427 0.312573 K\n0.500000 0.000000 0.250000 K\n0.500000 0.632416 0.795492 K\n0.250000 0.500000 0.000000 K\n0.500000 0.000000 0.750000 K\n0.312573 0.687427 0.312573 K\n0.632416 0.795492 0.500000 K\n0.500000 0.367584 0.795492 K\n0.295492 0.132416 0.000000 K\n0.500000 0.367584 0.204508 K\n0.500000 0.250000 0.000000 K\n0.132416 0.000000 0.704508 K\n0.704508 0.867584 0.000000 K\n0.000000 0.250000 0.500000 K\n0.000000 0.295492 0.132416 K\n0.187427 0.187427 0.187427 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.704508 0.867584 K\n0.500000 0.632416 0.204508 K\n0.687427 0.687427 0.687427 K\n0.812573 0.812573 0.812573 K\n0.687427 0.312573 0.312573 K\n0.795492 0.500000 0.367584 K\n0.750000 0.000000 0.500000 K\n0.812573 0.812573 0.187427 K\n0.000000 0.000000 0.500000 K\n0.312573 0.312573 0.312573 K\n0.000000 0.500000 0.000000 K\n0.204508 0.500000 0.632416 K\n0.750000 0.500000 0.000000 K\n0.367584 0.795492 0.500000 K\n0.367584 0.204508 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.091628 0.841968 Hg\n0.403668 0.172774 0.828549 Hg\n0.903668 0.671451 0.672774 Hg\n0.903668 0.328549 0.327226 Hg\n0.672774 0.096332 0.671451 Hg\n0.500000 0.341968 0.408372 Hg\n0.500000 0.341968 0.591628 Hg\n0.827226 0.828549 0.596332 Hg\n0.327226 0.903668 0.671451 Hg\n0.328549 0.672774 0.903668 Hg\n0.341968 0.408372 0.500000 Hg\n0.596332 0.827226 0.828549 Hg\n0.658032 0.591628 0.500000 Hg\n0.828549 0.596332 0.172774 Hg\n0.000000 0.908372 0.841968 Hg\n0.500000 0.815047 0.664333 Hg\n0.815047 0.664333 0.500000 Hg\n0.596332 0.827226 0.171451 Hg\n0.096332 0.671451 0.327226 Hg\n0.596332 0.172774 0.171451 Hg\n0.000000 0.091628 0.158032 Hg\n0.671451 0.327226 0.903668 Hg\n0.596332 0.172774 0.828549 Hg\n0.096332 0.671451 0.672774 Hg\n0.000000 0.164333 0.684953 Hg\n0.828549 0.596332 0.827226 Hg\n0.327226 0.096332 0.671451 Hg\n0.408372 0.500000 0.658032 Hg\n0.903668 0.328549 0.672774 Hg\n0.171451 0.596332 0.172774 Hg\n0.403668 0.827226 0.828549 Hg\n0.591628 0.500000 0.341968 Hg\n0.096332 0.328549 0.672774 Hg\n0.684953 0.000000 0.164333 Hg\n0.172774 0.828549 0.596332 Hg\n0.171451 0.596332 0.827226 Hg\n0.315047 0.000000 0.164333 Hg\n0.184953 0.335667 0.500000 Hg\n0.403668 0.827226 0.171451 Hg\n0.671451 0.672774 0.903668 Hg\n0.664333 0.500000 0.815047 Hg\n0.328549 0.327226 0.903668 Hg\n0.184953 0.664333 0.500000 Hg\n0.658032 0.408372 0.500000 Hg\n0.671451 0.327226 0.096332 Hg\n0.903668 0.671451 0.327226 Hg\n0.671451 0.672774 0.096332 Hg\n0.672774 0.903668 0.671451 Hg\n0.000000 0.908372 0.158032 Hg\n0.091628 0.841968 0.000000 Hg\n0.158032 0.000000 0.091628 Hg\n0.664333 0.500000 0.184953 Hg\n0.835667 0.684953 0.000000 Hg\n0.828549 0.403668 0.827226 Hg\n0.091628 0.158032 0.000000 Hg\n0.408372 0.500000 0.341968 Hg\n0.841968 0.000000 0.091628 Hg\n0.335667 0.500000 0.815047 Hg\n0.500000 0.815047 0.335667 Hg\n0.815047 0.335667 0.500000 Hg\n0.672774 0.903668 0.328549 Hg\n0.827226 0.828549 0.403668 Hg\n0.908372 0.158032 0.000000 Hg\n0.328549 0.327226 0.096332 Hg\n0.827226 0.171451 0.596332 Hg\n0.684953 0.000000 0.835667 Hg\n0.096332 0.328549 0.327226 Hg\n0.827226 0.171451 0.403668 Hg\n0.500000 0.184953 0.664333 Hg\n0.500000 0.658032 0.591628 Hg\n0.327226 0.903668 0.328549 Hg\n0.328549 0.672774 0.096332 Hg\n0.835667 0.315047 0.000000 Hg\n0.591628 0.500000 0.658032 Hg\n0.164333 0.684953 0.000000 Hg\n0.171451 0.403668 0.827226 Hg\n0.828549 0.403668 0.172774 Hg\n0.341968 0.591628 0.500000 Hg\n0.172774 0.171451 0.596332 Hg\n0.500000 0.658032 0.408372 Hg\n0.172774 0.828549 0.403668 Hg\n0.500000 0.184953 0.335667 Hg\n0.403668 0.172774 0.171451 Hg\n0.000000 0.835667 0.315047 Hg\n0.000000 0.164333 0.315047 Hg\n0.335667 0.500000 0.184953 Hg\n0.164333 0.315047 0.000000 Hg\n0.327226 0.096332 0.328549 Hg\n0.172774 0.171451 0.403668 Hg\n0.672774 0.096332 0.328549 Hg\n0.315047 0.000000 0.835667 Hg\n0.908372 0.841968 0.000000 Hg\n0.000000 0.835667 0.684953 Hg\n0.171451 0.403668 0.172774 Hg\n0.841968 0.000000 0.908372 Hg\n0.158032 0.000000 0.908372 Hg\n",
"nsites": 156,
"nelements": 3,
"elements": [
"K",
"Na",
"Hg"
],
"chemical_system": "Hg-K-Na",
"density": 6.7926101087928,
"density_atomic": 0.029583910578065486,
"volume": 5273.136544553501,
"volume_molar": 20.35613494743666,
"formula_full": "K58 Na2 Hg96",
"formula_reduced": "K29NaHg48",
"formula_anonymous": "AB29C48",
"energy": -135.77760397,
"energy_per_atom": -0.8703692562179487,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:40.282000Z",
"spacegroup": 223
},
{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
"nsites": 123,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.88357778360348,
"density_atomic": 0.03444103487830956,
"volume": 3571.321257755339,
"volume_molar": 17.485365295433247,
"formula_full": "Ba20 Hg103",
"formula_reduced": "Ba20Hg103",
"formula_anonymous": "A20B103",
"energy": -107.2621829,
"energy_per_atom": -0.8720502674796747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2621829,
"band_gap": 0.1802999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2615124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
},
{
"id": "mp-976599",
"created_at": "2022-09-04T14:40:57.043494Z",
"structure_string": "Li1 Hg3\n1.0\n4.537367 0.000000 0.000000\n0.000000 4.537367 0.000000\n0.000000 0.000000 4.537367\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Hg"
],
"chemical_system": "Hg-Li",
"density": 10.82052974053715,
"density_atomic": 0.042820158149138005,
"volume": 93.4139473765704,
"volume_molar": 14.063798501223491,
"formula_full": "Li1 Hg3",
"formula_reduced": "LiHg3",
"formula_anonymous": "AB3",
"energy": -3.4920656,
"energy_per_atom": -0.8730164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.4920656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.453000Z",
"spacegroup": 221
},
{
"id": "mp-1215602",
"created_at": "2022-09-04T14:46:29.432898Z",
"structure_string": "Zn3 Hg1\n1.0\n2.873532 0.000000 0.000000\n1.436766 2.476386 0.000000\n0.000000 0.000000 10.479848\nZn Hg\n3 1\ndirect\n0.664530 0.670939 0.625000 Zn\n0.342488 0.315025 0.414674 Zn\n0.342488 0.315025 0.835326 Zn\n0.650495 0.699011 0.125000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Hg"
],
"chemical_system": "Hg-Zn",
"density": 8.835883991558267,
"density_atomic": 0.053637759626813476,
"volume": 74.57433024477784,
"volume_molar": 11.227427845419435,
"formula_full": "Zn3 Hg1",
"formula_reduced": "Zn3Hg",
"formula_anonymous": "AB3",
"energy": -3.49296271,
"energy_per_atom": -0.8732406775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.49296271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.406000Z",
"spacegroup": 38
},
{
"id": "mp-734306",
"created_at": "2022-09-04T14:47:27.729106Z",
"structure_string": "Na4 Te4 H8 O14\n1.0\n11.748487 0.000000 0.000000\n-0.279425 5.734430 0.000000\n-0.417016 -1.447900 6.152028\nNa Te H O\n4 4 8 14\ndirect\n0.727348 0.950301 0.393739 Na\n0.272652 0.049699 0.606261 Na\n0.720088 0.432808 0.894369 Na\n0.279912 0.567192 0.105631 Na\n0.940649 0.137325 0.959447 Te\n0.059351 0.862675 0.040553 Te\n0.998397 0.637323 0.544918 Te\n0.001603 0.362677 0.455082 Te\n0.598636 0.188551 0.410202 H\n0.401364 0.811449 0.589798 H\n0.591813 0.867470 0.797575 H\n0.408187 0.132530 0.202425 H\n0.658103 0.686418 0.948398 H\n0.341897 0.313582 0.051602 H\n0.530606 0.363524 0.268922 H\n0.469394 0.636476 0.731078 H\n0.995673 0.949381 0.765809 O\n0.004327 0.050619 0.234191 O\n0.946482 0.496917 0.272587 O\n0.053518 0.503083 0.727413 O\n0.891046 0.281004 0.119104 O\n0.108954 0.718996 0.880896 O\n0.775812 0.821026 0.072686 O\n0.224188 0.178974 0.927314 O\n0.733294 0.323146 0.527818 O\n0.266706 0.676854 0.472182 O\n0.574100 0.613677 0.873331 O\n0.425900 0.386323 0.126669 O\n0.506512 0.115782 0.356211 O\n0.493488 0.884218 0.643789 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"Te",
"H",
"O"
],
"chemical_system": "H-Na-O-Te",
"density": 3.343030065763977,
"density_atomic": 0.07238202932327878,
"volume": 414.4675174277229,
"volume_molar": 8.319939101325001,
"formula_full": "Na4 Te4 H8 O14",
"formula_reduced": "Na2Te2H4O7",
"formula_anonymous": "A2B2C4D7",
"energy": -26.23952732,
"energy_per_atom": -0.8746509106666667,
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"energy_uncorrected": -22.55352732,
"band_gap": 0.0,
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"total_magnetization": 1.8127971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.911000Z",
"spacegroup": 2
}
]
}