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{
"id": "mp-1180106",
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{
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{
"id": "mp-1215466",
"created_at": "2022-09-04T14:48:01.373502Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n7.072091 -2.127227 0.000000\n7.072091 2.127227 0.000000\n6.432239 0.000000 3.628481\nZn Hg Se\n1 1 2\ndirect\n0.499204 0.499204 0.499204 Zn\n0.001900 0.001900 0.001900 Hg\n0.130916 0.130916 0.130916 Se\n0.617980 0.617980 0.617980 Se\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Se-Zn",
"density": 6.447857836988403,
"density_atomic": 0.036638987644556704,
"volume": 109.17332211263383,
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"formula_full": "Zn1 Hg1 Se2",
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:38:29.103000Z",
"spacegroup": 160
},
{
"id": "mp-22466",
"created_at": "2022-09-04T14:43:08.027343Z",
"structure_string": "Sr1 In4\n1.0\n-2.478590 2.478590 6.167046\n2.478590 -2.478590 6.167046\n2.478590 2.478590 -6.167046\nSr In\n1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.385852 0.385852 0.000000 In\n0.614148 0.614148 0.000000 In\n",
"nsites": 5,
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"elements": [
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"density": 5.992445631594602,
"density_atomic": 0.0329931239646775,
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"formula_full": "Sr1 In4",
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"updated_at": "2021-11-28T01:36:02.396000Z",
"spacegroup": 139
},
{
"id": "mp-982595",
"created_at": "2022-09-04T14:46:18.102570Z",
"structure_string": "Na3 Re1\n1.0\n0.000000 3.728756 3.728756\n3.728756 0.000000 3.728756\n3.728756 3.728756 0.000000\nNa Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Re\n",
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"volume": 103.68642274440542,
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"formula_full": "Na3 Re1",
"formula_reduced": "Na3Re",
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"updated_at": "2021-11-28T01:37:28.301000Z",
"spacegroup": 225
},
{
"id": "mp-1110775",
"created_at": "2022-09-04T14:44:09.133238Z",
"structure_string": "K2 Rb1 Sb1 I6\n1.0\n0.000000 6.476644 6.476644\n6.476644 0.000000 6.476644\n6.476644 6.476644 0.000000\nK Rb Sb I\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 Rb\n0.000000 0.000000 0.000000 Sb\n0.766668 0.233332 0.233332 I\n0.233332 0.233332 0.766668 I\n0.233332 0.766668 0.766668 I\n0.233332 0.766668 0.233332 I\n0.766668 0.233332 0.766668 I\n0.766668 0.766668 0.233332 I\n",
"nsites": 10,
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"elements": [
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"I"
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"chemical_system": "I-K-Rb-Sb",
"density": 3.199292791171636,
"density_atomic": 0.01840432638321518,
"volume": 543.3505031251804,
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"formula_full": "K2 Rb1 Sb1 I6",
"formula_reduced": "K2RbSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.01210113,
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"updated_at": "2021-11-28T01:36:31.767000Z",
"spacegroup": 225
},
{
"id": "mp-1185725",
"created_at": "2022-09-04T14:47:03.177866Z",
"structure_string": "Mg16 Pa1 Al12\n1.0\n7.448781 -4.300556 3.040952\n0.000000 8.601112 3.040952\n-7.448781 -4.300556 3.040952\nMg Pa Al\n16 1 12\ndirect\n0.320878 0.604450 0.999999 Mg\n0.362063 0.000000 0.000000 Mg\n0.000000 0.362063 0.000000 Mg\n0.604449 0.320878 0.000000 Mg\n0.679122 0.679122 0.283571 Mg\n0.604450 0.000000 0.320878 Mg\n0.999999 0.604450 0.320878 Mg\n0.000000 0.000000 0.362063 Mg\n0.716430 0.395551 0.395550 Mg\n0.395551 0.716430 0.395551 Mg\n0.000000 0.320878 0.604449 Mg\n0.320878 0.000000 0.604450 Mg\n0.637936 0.637936 0.637936 Mg\n0.679122 0.283571 0.679122 Mg\n0.283571 0.679122 0.679122 Mg\n0.395550 0.395551 0.716430 Mg\n0.000000 0.000000 0.000000 Pa\n0.814515 0.633388 0.000000 Al\n0.633388 0.814514 0.000000 Al\n0.366613 0.366613 0.181127 Al\n0.818872 0.185485 0.185485 Al\n0.185485 0.818872 0.185485 Al\n0.366613 0.181127 0.366613 Al\n0.181127 0.366613 0.366613 Al\n0.814515 0.000000 0.633388 Al\n0.000000 0.814514 0.633388 Al\n0.000000 0.633388 0.814515 Al\n0.633388 0.000000 0.814515 Al\n0.185485 0.185485 0.818872 Al\n",
"nsites": 29,
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"elements": [
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"Pa",
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],
"chemical_system": "Al-Mg-Pa",
"density": 2.6810802945236576,
"density_atomic": 0.04961664211381256,
"volume": 584.4813103933693,
"volume_molar": 12.137340423372834,
"formula_full": "Mg16 Pa1 Al12",
"formula_reduced": "Mg16PaAl12",
"formula_anonymous": "AB12C16",
"energy": -81.23246744,
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"updated_at": "2021-11-28T01:37:51.877000Z",
"spacegroup": 217
},
{
"id": "mp-975144",
"created_at": "2022-09-04T14:42:25.645758Z",
"structure_string": "Rb1 Zn4 As3\n1.0\n4.201231 0.000000 0.000000\n0.000000 4.201231 0.000000\n0.000000 0.000000 10.519738\nRb Zn As\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.158737 Zn\n0.000000 0.500000 0.841263 Zn\n0.500000 0.000000 0.841263 Zn\n0.500000 0.000000 0.158737 Zn\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.291823 As\n0.500000 0.500000 0.708177 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.11431298221382,
"density_atomic": 0.043085579701673454,
"volume": 185.6769725600159,
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"formula_full": "Rb1 Zn4 As3",
"formula_reduced": "RbZn4As3",
"formula_anonymous": "AB3C4",
"energy": -22.40517118,
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"updated_at": "2021-11-28T01:35:45.486000Z",
"spacegroup": 123
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{
"id": "mp-1017110",
"created_at": "2022-09-04T14:43:06.548599Z",
"structure_string": "Hf2 Mg12 Ga2\n1.0\n4.999532 0.000000 0.000000\n0.000000 5.998122 0.000000\n0.000000 0.000000 11.321019\nHf Mg Ga\n2 12 2\ndirect\n0.500000 0.000000 0.676638 Hf\n0.500000 0.500000 0.176638 Hf\n0.500000 0.749773 0.924582 Mg\n0.500000 0.250227 0.924582 Mg\n0.000000 0.244997 0.578805 Mg\n0.000000 0.755003 0.578805 Mg\n0.000000 0.500000 0.820238 Mg\n0.000000 0.000000 0.828982 Mg\n0.500000 0.249773 0.424582 Mg\n0.500000 0.750227 0.424582 Mg\n0.000000 0.744997 0.078805 Mg\n0.000000 0.255003 0.078805 Mg\n0.000000 0.000000 0.320238 Mg\n0.000000 0.500000 0.328982 Mg\n0.500000 0.500000 0.667363 Ga\n0.500000 0.000000 0.167363 Ga\n",
"nsites": 16,
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"elements": [
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"density": 3.8547173919558047,
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"volume": 339.4924861603269,
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"formula_full": "Hf2 Mg12 Ga2",
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"spacegroup": 38
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{
"id": "mp-1022465",
"created_at": "2022-09-04T14:41:59.022687Z",
"structure_string": "La2 Mg12 Zr2\n1.0\n5.171953 0.000000 0.000000\n0.000000 6.643244 0.000000\n0.000000 0.000000 11.576472\nLa Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.179541 La\n0.500000 0.000000 0.679541 La\n0.000000 0.760409 0.077342 Mg\n0.000000 0.239591 0.077342 Mg\n0.000000 0.000000 0.334019 Mg\n0.500000 0.260501 0.420619 Mg\n0.500000 0.739499 0.420619 Mg\n0.500000 0.000000 0.165333 Mg\n0.000000 0.260409 0.577342 Mg\n0.000000 0.739591 0.577342 Mg\n0.000000 0.500000 0.834019 Mg\n0.500000 0.760501 0.920619 Mg\n0.500000 0.239499 0.920619 Mg\n0.500000 0.500000 0.665333 Mg\n0.000000 0.500000 0.325183 Zr\n0.000000 0.000000 0.825183 Zr\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.1391287076195864,
"density_atomic": 0.04022619767513758,
"volume": 397.75074266810566,
"volume_molar": 14.970693498386689,
"formula_full": "La2 Mg12 Zr2",
"formula_reduced": "LaMg6Zr",
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"energy": -44.80818181,
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"updated_at": "2021-11-28T01:35:36.242000Z",
"spacegroup": 38
},
{
"id": "mp-1022979",
"created_at": "2022-09-04T14:45:24.340167Z",
"structure_string": "Mg12 Mn2 Sn2\n1.0\n5.014982 0.000000 0.000000\n0.000000 6.253650 0.000000\n0.000000 0.000000 10.924442\nMg Mn Sn\n12 2 2\ndirect\n0.500000 0.749230 0.916507 Mg\n0.500000 0.250770 0.916507 Mg\n0.000000 0.259570 0.583633 Mg\n0.000000 0.740430 0.583633 Mg\n0.000000 0.500000 0.829077 Mg\n0.000000 0.000000 0.835733 Mg\n0.500000 0.249230 0.416507 Mg\n0.500000 0.750770 0.416507 Mg\n0.000000 0.759570 0.083633 Mg\n0.000000 0.240430 0.083633 Mg\n0.000000 0.000000 0.329077 Mg\n0.000000 0.500000 0.335733 Mg\n0.500000 0.500000 0.667127 Mn\n0.500000 0.000000 0.167127 Mn\n0.500000 0.000000 0.667777 Sn\n0.500000 0.500000 0.167777 Sn\n",
"nsites": 16,
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"volume": 342.6117183997387,
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"formula_full": "Mg12 Mn2 Sn2",
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"energy": -44.80559221,
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"spacegroup": 38
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{
"id": "mp-1196151",
"created_at": "2022-09-04T14:47:02.931289Z",
"structure_string": "In2 Hg14 S12 Cl10\n1.0\n7.589020 0.000000 0.000000\n-0.536744 10.763629 0.000000\n-3.754744 -4.941035 12.647150\nIn Hg S Cl\n2 14 12 10\ndirect\n0.886100 0.139378 0.323406 In\n0.113900 0.860622 0.676594 In\n0.000000 0.000000 0.000000 Hg\n0.373457 0.957367 0.227329 Hg\n0.626543 0.042633 0.772671 Hg\n0.623576 0.543715 0.772669 Hg\n0.376424 0.456285 0.227331 Hg\n0.719448 0.881414 0.434751 Hg\n0.280552 0.118586 0.565249 Hg\n0.307623 0.702856 0.938395 Hg\n0.692377 0.297144 0.061605 Hg\n0.216048 0.361919 0.939930 Hg\n0.783952 0.638081 0.060070 Hg\n0.016716 0.385994 0.660011 Hg\n0.983284 0.614006 0.339989 Hg\n0.500000 0.500000 0.500000 Hg\n0.045418 0.495251 0.850331 S\n0.954582 0.504749 0.149669 S\n0.637337 0.381258 0.610146 S\n0.362663 0.618742 0.389854 S\n0.627534 0.729285 0.929008 S\n0.372466 0.270715 0.070992 S\n0.134801 0.834559 0.063304 S\n0.865199 0.165441 0.936696 S\n0.871534 0.715707 0.490470 S\n0.128466 0.284293 0.509530 S\n0.605988 0.068586 0.394980 S\n0.394012 0.931414 0.605020 S\n0.488575 0.322669 0.832104 Cl\n0.511425 0.677331 0.167896 Cl\n0.680884 0.030102 0.136559 Cl\n0.319116 0.969898 0.863441 Cl\n0.138405 0.205354 0.252730 Cl\n0.861595 0.794646 0.747270 Cl\n0.024215 0.927415 0.327035 Cl\n0.975785 0.072585 0.672965 Cl\n0.751443 0.356501 0.335545 Cl\n0.248557 0.643499 0.664455 Cl\n",
"nsites": 38,
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"elements": [
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"density": 6.071313815649804,
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"formula_full": "In2 Hg14 S12 Cl10",
"formula_reduced": "InHg7S6Cl5",
"formula_anonymous": "AB5C6D7",
"energy": -106.40978461,
"energy_per_atom": -2.800257489736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.23378461,
"band_gap": 1.4549000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.723000Z",
"spacegroup": 2
}
]
}