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{
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"results": [
{
"id": "mp-1220145",
"created_at": "2022-09-04T14:48:15.785796Z",
"structure_string": "Pb12 Br1 Cl7 O8\n1.0\n5.938705 0.000000 0.000000\n0.000000 9.795897 0.000000\n0.000000 0.020340 12.097730\nPb Br Cl O\n12 1 7 8\ndirect\n0.500000 0.293074 0.935785 Pb\n0.500000 0.207013 0.438086 Pb\n0.000000 0.708385 0.060965 Pb\n0.000000 0.793195 0.562034 Pb\n0.500000 0.872796 0.217995 Pb\n0.500000 0.633988 0.717034 Pb\n0.000000 0.133673 0.783061 Pb\n0.000000 0.366395 0.283530 Pb\n0.500000 0.920447 0.919749 Pb\n0.500000 0.579921 0.420390 Pb\n0.000000 0.080556 0.080344 Pb\n0.000000 0.420289 0.580774 Pb\n0.500000 0.572417 0.132042 Br\n0.500000 0.190250 0.190911 Cl\n0.500000 0.308292 0.690100 Cl\n0.000000 0.808495 0.809475 Cl\n0.000000 0.692237 0.309991 Cl\n0.500000 0.916486 0.634819 Cl\n0.000000 0.416601 0.865138 Cl\n0.000000 0.083007 0.365233 Cl\n0.245532 0.889122 0.080551 O\n0.755270 0.612617 0.580449 O\n0.745379 0.112188 0.919764 O\n0.254984 0.387314 0.420507 O\n0.254621 0.112188 0.919764 O\n0.745016 0.387314 0.420507 O\n0.754468 0.889122 0.080551 O\n0.244730 0.612617 0.580449 O\n",
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"formula_full": "Pb12 Br1 Cl7 O8",
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"spacegroup": 6
},
{
"id": "mp-542629",
"created_at": "2022-09-04T14:46:19.353240Z",
"structure_string": "Rb4 Mo18 Se20\n1.0\n13.182274 -4.864324 0.000000\n13.182274 4.864324 0.000000\n11.387315 0.000000 8.231832\nRb Mo Se\n4 18 20\ndirect\n0.295207 0.295207 0.295207 Rb\n0.704793 0.704793 0.704793 Rb\n0.423626 0.423626 0.423626 Rb\n0.576374 0.576374 0.576374 Rb\n0.314076 0.001331 0.126316 Mo\n0.001331 0.126316 0.314076 Mo\n0.126316 0.314076 0.001331 Mo\n0.685924 0.998669 0.873684 Mo\n0.998669 0.873684 0.685924 Mo\n0.873684 0.685924 0.998669 Mo\n0.920549 0.238026 0.104318 Mo\n0.238026 0.104318 0.920549 Mo\n0.104318 0.920549 0.238026 Mo\n0.079451 0.761974 0.895682 Mo\n0.761974 0.895682 0.079451 Mo\n0.895682 0.079451 0.761974 Mo\n0.803574 0.118241 0.989136 Mo\n0.118241 0.989136 0.803574 Mo\n0.989136 0.803574 0.118241 Mo\n0.196426 0.881759 0.010864 Mo\n0.881759 0.010864 0.196426 Mo\n0.010864 0.196426 0.881759 Mo\n0.199656 0.199656 0.199656 Se\n0.800344 0.800344 0.800344 Se\n0.813483 0.433201 0.182399 Se\n0.433201 0.182399 0.813483 Se\n0.182399 0.813483 0.433201 Se\n0.186517 0.566799 0.817601 Se\n0.566799 0.817601 0.186517 Se\n0.817601 0.186517 0.566799 Se\n0.585470 0.203056 0.945581 Se\n0.203056 0.945581 0.585470 Se\n0.945581 0.585470 0.203056 Se\n0.414530 0.796944 0.054419 Se\n0.796944 0.054419 0.414530 Se\n0.054419 0.414530 0.796944 Se\n0.931878 0.302658 0.679061 Se\n0.302658 0.679061 0.931878 Se\n0.679061 0.931878 0.302658 Se\n0.068122 0.697342 0.320939 Se\n0.697342 0.320939 0.068122 Se\n0.320939 0.068122 0.697342 Se\n",
"nsites": 42,
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"elements": [
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],
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"density": 5.738039802216325,
"density_atomic": 0.03978413934412931,
"volume": 1055.6970866380616,
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"formula_full": "Rb4 Mo18 Se20",
"formula_reduced": "Rb2Mo9Se10",
"formula_anonymous": "A2B9C10",
"energy": -306.43429406,
"energy_per_atom": -7.296054620476191,
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"updated_at": "2021-11-28T01:37:17.920000Z",
"spacegroup": 148
},
{
"id": "mp-1232048",
"created_at": "2022-09-04T14:40:43.611511Z",
"structure_string": "Nd4 Mg2 Se8\n1.0\n-4.369662 4.369662 4.607561\n4.369662 -4.369662 4.607561\n4.369662 4.369662 -4.607561\nNd Mg Se\n4 2 8\ndirect\n0.875000 0.754422 0.379422 Nd\n0.504422 0.125000 0.879422 Nd\n0.375000 0.495578 0.620578 Nd\n0.245578 0.625000 0.120578 Nd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506557 0.376272 0.266323 Se\n0.759766 0.493443 0.869715 Se\n0.109949 0.240234 0.733677 Se\n0.623728 0.890051 0.130285 Se\n0.243443 0.009766 0.369715 Se\n0.990234 0.359949 0.233677 Se\n0.640051 0.873728 0.630285 Se\n0.126272 0.756557 0.766323 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Nd-Se",
"density": 5.932622716996774,
"density_atomic": 0.03978334178514246,
"volume": 351.90608359673945,
"volume_molar": 15.137342640856371,
"formula_full": "Nd4 Mg2 Se8",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -76.85740858999999,
"energy_per_atom": -5.489814899285713,
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"updated_at": "2021-11-28T01:35:08.749000Z",
"spacegroup": 122
},
{
"id": "mp-1111123",
"created_at": "2022-09-04T14:47:09.416733Z",
"structure_string": "Li2 In1 Cu1 Cl6\n1.0\n0.000000 5.009075 5.009075\n5.009075 0.000000 5.009075\n5.009075 5.009075 0.000000\nLi In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745792 0.254208 0.254208 Cl\n0.254208 0.254208 0.745792 Cl\n0.254208 0.745792 0.745792 Cl\n0.254208 0.745792 0.254208 Cl\n0.745792 0.254208 0.745792 Cl\n0.745792 0.745792 0.254208 Cl\n",
"nsites": 10,
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"elements": [
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"In",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-In-Li",
"density": 2.675241028334185,
"density_atomic": 0.039782988228887296,
"volume": 251.3637221635046,
"volume_molar": 15.137477168261563,
"formula_full": "Li2 In1 Cu1 Cl6",
"formula_reduced": "Li2InCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.17663079,
"energy_per_atom": -3.5176630789999996,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:54.565000Z",
"spacegroup": 225
},
{
"id": "mp-1187954",
"created_at": "2022-09-04T14:47:35.584463Z",
"structure_string": "Zn1 In3\n1.0\n0.000000 3.690731 3.690731\n3.690731 0.000000 3.690731\n3.690731 3.690731 0.000000\nZn In\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "In-Zn",
"density": 6.768939592075501,
"density_atomic": 0.03978256835430634,
"volume": 100.54655004613377,
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"formula_full": "Zn1 In3",
"formula_reduced": "ZnIn3",
"formula_anonymous": "AB3",
"energy": -9.08663033,
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"updated_at": "2021-11-28T01:38:08.033000Z",
"spacegroup": 225
},
{
"id": "mp-570451",
"created_at": "2022-09-04T14:42:06.946818Z",
"structure_string": "Nb4 Te6\n1.0\n1.851668 7.630620 0.000000\n-1.851668 7.630620 0.000000\n0.000000 5.870123 8.895236\nNb Te\n4 6\ndirect\n0.333586 0.333586 0.881351 Nb\n0.666414 0.666414 0.118649 Nb\n0.243879 0.243879 0.626104 Nb\n0.756121 0.756121 0.373896 Nb\n0.589012 0.589012 0.677597 Te\n0.128811 0.128811 0.956358 Te\n0.877126 0.877126 0.649167 Te\n0.122874 0.122874 0.350833 Te\n0.410988 0.410988 0.322403 Te\n0.871189 0.871189 0.043642 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
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],
"chemical_system": "Nb-Te",
"density": 7.5125136843922,
"density_atomic": 0.03978227193184208,
"volume": 251.36824807624706,
"volume_molar": 15.13774972509759,
"formula_full": "Nb4 Te6",
"formula_reduced": "Nb2Te3",
"formula_anonymous": "A2B3",
"energy": -66.02514068,
"energy_per_atom": -6.6025140680000005,
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"updated_at": "2021-11-28T01:35:38.284000Z",
"spacegroup": 12
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{
"id": "mp-865937",
"created_at": "2022-09-04T14:42:27.826915Z",
"structure_string": "K2 Np2 Ag2 S6\n1.0\n2.048365 -7.068217 0.000000\n2.048365 7.068217 0.000000\n0.000000 0.000000 10.417091\nK Np Ag S\n2 2 2 6\ndirect\n0.739383 0.260617 0.250000 K\n0.260617 0.739383 0.750000 K\n0.000000 0.000000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.453131 0.546869 0.250000 Ag\n0.546869 0.453131 0.750000 Ag\n0.375763 0.624237 0.462727 S\n0.061794 0.938206 0.250000 S\n0.375763 0.624237 0.037273 S\n0.624237 0.375763 0.962727 S\n0.938206 0.061794 0.750000 S\n0.624237 0.375763 0.537273 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-K-Np-S",
"density": 5.286554983292335,
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"volume_molar": 15.137819788487718,
"formula_full": "K2 Np2 Ag2 S6",
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"spacegroup": 63
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{
"id": "mp-1103604",
"created_at": "2022-09-04T14:39:18.024221Z",
"structure_string": "La4 N2 Cl6\n1.0\n-3.107441 3.493049 6.947614\n3.107441 -3.493049 6.947614\n3.107441 3.493049 -6.947614\nLa N Cl\n4 2 6\ndirect\n0.917218 0.593496 0.323722 La\n0.082782 0.406504 0.676278 La\n0.730226 0.906504 0.823722 La\n0.269774 0.093496 0.176278 La\n0.000000 0.250000 0.250000 N\n0.000000 0.750000 0.750000 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n0.988084 0.801707 0.186377 Cl\n0.011916 0.198293 0.813623 Cl\n0.384670 0.698293 0.686377 Cl\n0.615330 0.301707 0.313623 Cl\n",
"nsites": 12,
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"N",
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],
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"density": 4.383809042914642,
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"volume": 301.6499394270711,
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"formula_full": "La4 N2 Cl6",
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"energy": -78.48977563000001,
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"updated_at": "2021-11-28T01:34:44.115000Z",
"spacegroup": 72
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{
"id": "mp-1017220",
"created_at": "2022-09-04T14:40:23.741620Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.934131 0.000000 0.000000\n0.000000 6.934131 0.000000\n0.000000 0.000000 4.182432\nRb Mg Mo\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.704781 0.295219 0.000000 Mg\n0.295219 0.704781 0.000000 Mg\n0.704781 0.704781 0.000000 Mg\n0.295219 0.295219 0.000000 Mg\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 2.702088622279403,
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"volume": 201.10041783524056,
"volume_molar": 15.138187788732916,
"formula_full": "Rb1 Mg6 Mo1",
"formula_reduced": "RbMg6Mo",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:47.747000Z",
"spacegroup": 123
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{
"id": "mp-1068941",
"created_at": "2022-09-04T14:40:12.579309Z",
"structure_string": "K2 Pd1 S2\n1.0\n-1.835710 3.592160 4.765149\n1.835710 -3.592160 4.765149\n1.835710 3.592160 -4.765149\nK Pd S\n2 1 2\ndirect\n0.692130 0.192130 0.500000 K\n0.307870 0.807870 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.215224 0.500000 0.715224 S\n0.784776 0.500000 0.284776 S\n",
"nsites": 5,
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"elements": [
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"density": 3.28632134909703,
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"volume": 125.68869660218002,
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"formula_full": "K2 Pd1 S2",
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"formula_anonymous": "AB2C2",
"energy": -21.18060227,
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"spacegroup": 71
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{
"id": "mp-1026828",
"created_at": "2022-09-04T14:44:55.403511Z",
"structure_string": "Cs1 Li1 Mg14\n1.0\n6.577208 0.077781 0.000000\n-3.221244 5.579358 0.000000\n0.000000 0.000000 10.886202\nCs Li Mg\n1 1 14\ndirect\n0.162119 0.831059 0.125000 Cs\n0.168073 0.334036 0.125000 Li\n0.163181 0.331590 0.625000 Mg\n0.164758 0.832378 0.625000 Mg\n0.665121 0.333765 0.125000 Mg\n0.667006 0.332047 0.625000 Mg\n0.665121 0.831355 0.125000 Mg\n0.667006 0.834958 0.625000 Mg\n0.340648 0.177871 0.394197 Mg\n0.340648 0.177871 0.855803 Mg\n0.340648 0.662778 0.394197 Mg\n0.340648 0.662778 0.855803 Mg\n0.835234 0.167618 0.371941 Mg\n0.835234 0.167618 0.878059 Mg\n0.822277 0.661139 0.392921 Mg\n0.822277 0.661139 0.857079 Mg\n",
"nsites": 16,
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],
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"volume": 402.2141344362065,
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"formula_full": "Cs1 Li1 Mg14",
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"energy": -22.68718744,
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{
"id": "mp-1185901",
"created_at": "2022-09-04T14:42:12.207638Z",
"structure_string": "Mg2 In4\n1.0\n5.566636 -2.862052 0.000000\n5.566636 2.862052 0.000000\n4.095130 0.000000 4.733782\nMg In\n2 4\ndirect\n0.332146 0.332146 0.332146 Mg\n0.667854 0.667854 0.667854 Mg\n0.167975 0.832025 0.500000 In\n0.832025 0.500000 0.167975 In\n0.500000 0.167975 0.832025 In\n0.000000 0.000000 0.000000 In\n",
"nsites": 6,
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"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.591178082206942,
"density_atomic": 0.0397779737461611,
"volume": 150.83724571513775,
"volume_molar": 15.139385425787776,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.337158550000002,
"energy_per_atom": -2.389526425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.337158550000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.325000Z",
"spacegroup": 155
}
]
}