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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12159",
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"results": [
{
"id": "mp-11462",
"created_at": "2022-09-04T14:41:46.951067Z",
"structure_string": "K4 Hg4\n1.0\n6.729686 0.000000 0.000000\n-0.045223 7.114579 0.000000\n-1.494488 -2.325963 6.694472\nK Hg\n4 4\ndirect\n0.317297 0.203586 0.861330 K\n0.682703 0.796414 0.138670 K\n0.760999 0.347139 0.557069 K\n0.239001 0.652861 0.442931 K\n0.139766 0.722882 0.937049 Hg\n0.860234 0.277118 0.062951 Hg\n0.796499 0.895820 0.696011 Hg\n0.203501 0.104180 0.303989 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Hg"
],
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"density": 4.967016325346754,
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"volume": 320.5238395741773,
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"formula_full": "K4 Hg4",
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},
{
"id": "mp-1096230",
"created_at": "2022-09-04T14:48:02.805375Z",
"structure_string": "Mg2 Hg1 Bi1\n1.0\n-5.494396 6.098573 8.618872\n5.494396 -6.098573 8.618872\n5.494396 6.098573 -8.618872\nMg Hg Bi\n2 1 1\ndirect\n0.000000 0.250068 0.250068 Mg\n0.000000 0.749932 0.749932 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Hg",
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],
"chemical_system": "Bi-Hg-Mg",
"density": 0.6586079946456661,
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"volume": 1155.2037933577506,
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"formula_full": "Mg2 Hg1 Bi1",
"formula_reduced": "Mg2HgBi",
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.793000Z",
"spacegroup": 71
},
{
"id": "mp-1093636",
"created_at": "2022-09-04T14:47:38.618887Z",
"structure_string": "Na1 Cd1 In2\n1.0\n-6.028754 6.057626 9.055461\n6.028754 -6.057626 9.055461\n6.028754 6.057626 -9.055461\nNa Cd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n0.738109 0.000000 0.738109 In\n0.261891 0.000000 0.261891 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Cd",
"In"
],
"chemical_system": "Cd-In-Na",
"density": 0.4582317046392843,
"density_atomic": 0.003023844236216611,
"volume": 1322.8194601070923,
"volume_molar": 199.15512472080286,
"formula_full": "Na1 Cd1 In2",
"formula_reduced": "NaCdIn2",
"formula_anonymous": "ABC2",
"energy": -3.81689467,
"energy_per_atom": -0.9542236675,
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"is_stable": null,
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"energy_uncorrected": -3.81689467,
"band_gap": 0.2033,
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"is_magnetic": false,
"total_magnetization": 1.0000955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.378000Z",
"spacegroup": 71
},
{
"id": "mp-1185559",
"created_at": "2022-09-04T14:40:58.597494Z",
"structure_string": "Cs1 Rb3\n1.0\n0.000000 5.790249 5.790249\n5.790249 0.000000 5.790249\n5.790249 5.790249 0.000000\nCs Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.665028454094132,
"density_atomic": 0.010302396849687652,
"volume": 388.2591651593456,
"volume_molar": 58.45378359874168,
"formula_full": "Cs1 Rb3",
"formula_reduced": "CsRb3",
"formula_anonymous": "AB3",
"energy": -3.81101024,
"energy_per_atom": -0.95275256,
"energy_above_hull": null,
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"energy_uncorrected": -3.81101024,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0027036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.988000Z",
"spacegroup": 225
},
{
"id": "mp-972055",
"created_at": "2022-09-04T14:41:28.376152Z",
"structure_string": "Rb6 Yb2\n1.0\n4.763777 -8.251104 0.000000\n4.763777 8.251104 0.000000\n0.000000 0.000000 7.736319\nRb Yb\n6 2\ndirect\n0.170832 0.341664 0.250000 Rb\n0.658336 0.829168 0.250000 Rb\n0.170832 0.829168 0.250000 Rb\n0.829168 0.658336 0.750000 Rb\n0.341664 0.170832 0.750000 Rb\n0.829168 0.170832 0.750000 Rb\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Yb"
],
"chemical_system": "Rb-Yb",
"density": 2.3450773736566353,
"density_atomic": 0.013154130245924626,
"volume": 608.1739993777647,
"volume_molar": 45.781367885313145,
"formula_full": "Rb6 Yb2",
"formula_reduced": "Rb3Yb",
"formula_anonymous": "AB3",
"energy": -7.61946621,
"energy_per_atom": -0.95243327625,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -7.61946621,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0193523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.420000Z",
"spacegroup": 194
},
{
"id": "mp-1094336",
"created_at": "2022-09-04T14:44:16.222527Z",
"structure_string": "Sr1 Mg1\n1.0\n0.000000 3.924116 3.924116\n3.924116 0.000000 3.924116\n3.924116 3.924116 0.000000\nSr Mg\n1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 1.537873784960668,
"density_atomic": 0.016549104145360944,
"volume": 120.8524632169072,
"volume_molar": 36.38952723424688,
"formula_full": "Sr1 Mg1",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -1.900486,
"energy_per_atom": -0.950243,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1.900486,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.2148265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.928000Z",
"spacegroup": 216
},
{
"id": "mp-1183766",
"created_at": "2022-09-04T14:45:43.172439Z",
"structure_string": "Cs2 K1 Rb1\n1.0\n0.000000 5.811153 5.811153\n5.811153 0.000000 5.811153\n5.811153 5.811153 0.000000\nCs K Rb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"K",
"Rb"
],
"chemical_system": "Cs-K-Rb",
"density": 1.6516438261446424,
"density_atomic": 0.010191616322728976,
"volume": 392.4794530460633,
"volume_molar": 59.0891627912801,
"formula_full": "Cs2 K1 Rb1",
"formula_reduced": "Cs2KRb",
"formula_anonymous": "ABC2",
"energy": -3.79609561,
"energy_per_atom": -0.9490239025,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -3.79609561,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.841000Z",
"spacegroup": 225
},
{
"id": "mp-1096608",
"created_at": "2022-09-04T14:44:13.182627Z",
"structure_string": "Ba1 Sr1 Tl2\n1.0\n-6.228109 7.204033 10.201383\n6.228109 -7.204033 10.201383\n6.228109 7.204033 -10.201383\nBa Sr Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.247226 0.247226 Tl\n0.000000 0.752774 0.752774 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Tl"
],
"chemical_system": "Ba-Sr-Tl",
"density": 0.5747661491472121,
"density_atomic": 0.0021847867272811092,
"volume": 1830.8423197800457,
"volume_molar": 275.6397539770092,
"formula_full": "Ba1 Sr1 Tl2",
"formula_reduced": "BaSrTl2",
"formula_anonymous": "ABC2",
"energy": -3.79513794,
"energy_per_atom": -0.948784485,
"energy_above_hull": null,
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"energy_uncorrected": -3.79513794,
"band_gap": 0.4237999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.482000Z",
"spacegroup": 71
},
{
"id": "mp-1093984",
"created_at": "2022-09-04T14:47:04.282827Z",
"structure_string": "Sr1 Li2 In1\n1.0\n-6.302284 6.518525 8.821404\n6.302284 -6.518525 8.821404\n6.302284 6.518525 -8.821404\nSr Li In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.277335 0.000000 0.277335 Li\n0.722665 0.000000 0.722665 Li\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Li",
"In"
],
"chemical_system": "In-Li-Sr",
"density": 0.2477996923158396,
"density_atomic": 0.0027594020486804327,
"volume": 1449.5894144576832,
"volume_molar": 218.2407874517537,
"formula_full": "Sr1 Li2 In1",
"formula_reduced": "SrLi2In",
"formula_anonymous": "ABC2",
"energy": -3.78868557,
"energy_per_atom": -0.9471713925,
"energy_above_hull": null,
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"total_magnetization": 1.000087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.587000Z",
"spacegroup": 71
},
{
"id": "mp-974940",
"created_at": "2022-09-04T14:44:50.926782Z",
"structure_string": "Rb3 Mg1\n1.0\n-3.227267 3.227267 6.187574\n3.227267 -3.227267 6.187574\n3.227267 3.227267 -6.187574\nRb Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Rb",
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"density_atomic": 0.015517072874123995,
"volume": 257.7805770745803,
"volume_molar": 38.80977300842879,
"formula_full": "Rb3 Mg1",
"formula_reduced": "Rb3Mg",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.284000Z",
"spacegroup": 139
},
{
"id": "mp-759790",
"created_at": "2022-09-04T14:40:27.268309Z",
"structure_string": "Ag4 Hg10\n1.0\n10.263058 0.000000 0.000000\n0.000000 10.263058 0.000000\n0.000000 0.000000 3.090419\nAg Hg\n4 10\ndirect\n0.680868 0.180868 0.500000 Ag\n0.180868 0.319132 0.500000 Ag\n0.819132 0.680868 0.500000 Ag\n0.319132 0.819132 0.500000 Ag\n0.500000 0.000000 0.000000 Hg\n0.201301 0.062914 0.000000 Hg\n0.937086 0.201301 0.000000 Hg\n0.437086 0.298699 0.000000 Hg\n0.701301 0.437086 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.298699 0.562914 0.000000 Hg\n0.562914 0.701301 0.000000 Hg\n0.062914 0.798699 0.000000 Hg\n0.798699 0.937086 0.000000 Hg\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ag-Hg",
"density": 12.433692600006895,
"density_atomic": 0.04300877807513201,
"volume": 325.51494431074997,
"volume_molar": 14.00212010087784,
"formula_full": "Ag4 Hg10",
"formula_reduced": "Ag2Hg5",
"formula_anonymous": "A2B5",
"energy": -13.24999215,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.817000Z",
"spacegroup": 127
},
{
"id": "mp-1097256",
"created_at": "2022-09-04T14:48:07.692457Z",
"structure_string": "Li2 Ga1 Hg1\n1.0\n-5.460114 5.573614 7.705546\n5.460114 -5.573614 7.705546\n5.460114 5.573614 -7.705546\nLi Ga Hg\n2 1 1\ndirect\n0.244165 0.000000 0.244165 Li\n0.755835 0.000000 0.755835 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Li",
"density": 0.5031106641363893,
"density_atomic": 0.004264400483236447,
"volume": 937.9982053102617,
"volume_molar": 141.21893062514437,
"formula_full": "Li2 Ga1 Hg1",
"formula_reduced": "Li2GaHg",
"formula_anonymous": "ABC2",
"energy": -3.77700782,
"energy_per_atom": -0.944251955,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.500000Z",
"spacegroup": 71
}
]
}