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{
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{
"id": "mp-11475",
"created_at": "2022-09-04T14:44:20.468510Z",
"structure_string": "Tm1 Hg1\n1.0\n3.682254 0.000000 0.000000\n0.000000 3.682254 0.000000\n0.000000 0.000000 3.682254\nTm Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-11474",
"created_at": "2022-09-04T14:42:57.410000Z",
"structure_string": "Tl1 Hg3\n1.0\n4.882347 0.000000 0.000000\n0.000000 4.882347 0.000000\n0.000000 0.000000 4.882347\nTl Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"volume": 116.38202984643601,
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"formula_full": "Tl1 Hg3",
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"updated_at": "2021-11-28T01:35:55.887000Z",
"spacegroup": 221
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{
"id": "mp-11473",
"created_at": "2022-09-04T14:46:09.745006Z",
"structure_string": "Tl1 Hg1\n1.0\n3.894818 0.000000 0.000000\n0.000000 3.894818 0.000000\n0.000000 0.000000 3.894818\nTl Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Tl",
"density": 11.381879492790198,
"density_atomic": 0.033850765194953385,
"volume": 59.082859382397906,
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"formula_full": "Tl1 Hg1",
"formula_reduced": "TlHg",
"formula_anonymous": "AB",
"energy": -2.71137971,
"energy_per_atom": -1.355689855,
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"total_magnetization": 0.0116473,
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"updated_at": "2021-11-28T01:37:22.364000Z",
"spacegroup": 221
},
{
"id": "mp-11472",
"created_at": "2022-09-04T14:46:16.947534Z",
"structure_string": "Sr1 Hg2\n1.0\n2.545483 -4.408907 0.000000\n2.545483 4.408907 0.000000\n0.000000 0.000000 4.043565\nSr Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Hg"
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"chemical_system": "Hg-Sr",
"density": 8.943030898776703,
"density_atomic": 0.033054126991862214,
"volume": 90.76022491045028,
"volume_molar": 18.219028327333,
"formula_full": "Sr1 Hg2",
"formula_reduced": "SrHg2",
"formula_anonymous": "AB2",
"energy": -3.76131893,
"energy_per_atom": -1.2537729766666665,
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"energy_uncorrected": -3.76131893,
"band_gap": 0.0,
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"total_magnetization": 0.0001462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.125000Z",
"spacegroup": 191
},
{
"id": "mp-11471",
"created_at": "2022-09-04T14:41:10.753821Z",
"structure_string": "Sc1 Hg1\n1.0\n3.528488 0.000000 0.000000\n0.000000 3.528488 0.000000\n0.000000 0.000000 3.528488\nSc Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sc",
"Hg"
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"chemical_system": "Hg-Sc",
"density": 9.281450893418409,
"density_atomic": 0.045526478776408426,
"volume": 43.930478564408304,
"volume_molar": 13.227776278451477,
"formula_full": "Sc1 Hg1",
"formula_reduced": "ScHg",
"formula_anonymous": "AB",
"energy": -7.49519638,
"energy_per_atom": -3.74759819,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -7.49519638,
"band_gap": 0.0,
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"total_magnetization": 0.000609,
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"updated_at": "2021-11-28T01:35:16.003000Z",
"spacegroup": 221
},
{
"id": "mp-11470",
"created_at": "2022-09-04T14:42:15.071407Z",
"structure_string": "Hg2 Pt1\n1.0\n4.839356 0.000000 0.000000\n0.000000 4.839356 0.000000\n0.000000 0.000000 2.989082\nHg Pt\n2 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 14.144080335104173,
"density_atomic": 0.042855669331796416,
"volume": 70.00240684081848,
"volume_molar": 14.052144917806528,
"formula_full": "Hg2 Pt1",
"formula_reduced": "Hg2Pt",
"formula_anonymous": "AB2",
"energy": -6.85188871,
"energy_per_atom": -2.2839629033333333,
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"energy_uncorrected": -6.85188871,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005789,
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"updated_at": "2021-11-28T01:35:41.575000Z",
"spacegroup": 123
},
{
"id": "mp-1147",
"created_at": "2022-09-04T14:40:20.721089Z",
"structure_string": "Ti6 O10\n1.0\n1.921210 4.938226 0.000000\n-1.921210 4.938226 0.000000\n0.000000 0.170976 9.346361\nTi O\n6 10\ndirect\n0.129638 0.129638 0.953680 Ti\n0.870362 0.870362 0.046320 Ti\n0.054479 0.054479 0.639114 Ti\n0.945521 0.945521 0.360886 Ti\n0.781270 0.781270 0.736175 Ti\n0.218730 0.218730 0.263825 Ti\n0.676036 0.676036 0.945249 O\n0.323964 0.323964 0.054751 O\n0.241544 0.241544 0.755889 O\n0.758456 0.758456 0.244111 O\n0.589838 0.589838 0.658363 O\n0.410162 0.410162 0.341637 O\n0.956593 0.956593 0.847406 O\n0.043407 0.043407 0.152594 O\n0.871077 0.871077 0.556969 O\n0.128923 0.128923 0.443031 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.187247774217535,
"density_atomic": 0.09021975331460522,
"volume": 177.34475447085757,
"volume_molar": 6.674969215444648,
"formula_full": "Ti6 O10",
"formula_reduced": "Ti3O5",
"formula_anonymous": "A3B5",
"energy": -150.93165002,
"energy_per_atom": -9.43322812625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:49.353000Z",
"spacegroup": 12
},
{
"id": "mp-11469",
"created_at": "2022-09-04T14:40:34.811162Z",
"structure_string": "Pr1 Hg1\n1.0\n3.870156 0.000000 0.000000\n0.000000 3.870156 0.000000\n0.000000 0.000000 3.870156\nPr Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pr",
"Hg"
],
"chemical_system": "Hg-Pr",
"density": 9.782534846566286,
"density_atomic": 0.03450202474657488,
"volume": 57.96761247174476,
"volume_molar": 17.454456091298923,
"formula_full": "Pr1 Hg1",
"formula_reduced": "PrHg",
"formula_anonymous": "AB",
"energy": -6.03322539,
"energy_per_atom": -3.016612695,
"energy_above_hull": null,
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"energy_uncorrected": -6.03322539,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.4586942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.603000Z",
"spacegroup": 221
},
{
"id": "mp-11468",
"created_at": "2022-09-04T14:46:06.135050Z",
"structure_string": "Nd1 Hg2\n1.0\n2.532752 -4.386855 0.000000\n2.532752 4.386855 0.000000\n0.000000 0.000000 3.510718\nNd Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nd",
"Hg"
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"chemical_system": "Hg-Nd",
"density": 11.609402289106908,
"density_atomic": 0.03845469457518872,
"volume": 78.01388187167203,
"volume_molar": 15.660352595507375,
"formula_full": "Nd1 Hg2",
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"formula_anonymous": "AB2",
"energy": -6.66461651,
"energy_per_atom": -2.221538836666667,
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"band_gap": 0.0,
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"total_magnetization": 0.0909998,
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"updated_at": "2021-11-28T01:37:22.665000Z",
"spacegroup": 191
},
{
"id": "mp-11467",
"created_at": "2022-09-04T14:44:53.592984Z",
"structure_string": "Nd1 Hg1\n1.0\n3.843222 0.000000 0.000000\n0.000000 3.843222 0.000000\n0.000000 0.000000 3.843222\nNd Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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"Hg"
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"density": 10.087190974464859,
"density_atomic": 0.03523250971036425,
"volume": 56.76575459544017,
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"formula_full": "Nd1 Hg1",
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"energy": -6.02283957,
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"total_magnetization": 0.4355505,
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"updated_at": "2021-11-28T01:36:46.481000Z",
"spacegroup": 221
},
{
"id": "mp-11466",
"created_at": "2022-09-04T14:43:23.361041Z",
"structure_string": "Na1 Hg2\n1.0\n2.601532 -4.505986 0.000000\n2.601532 4.505986 0.000000\n0.000000 0.000000 3.348606\nNa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Hg-Na",
"density": 8.971720872425093,
"density_atomic": 0.03821274160831104,
"volume": 78.50784512534212,
"volume_molar": 15.759509803636336,
"formula_full": "Na1 Hg2",
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"energy": -2.63769575,
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"updated_at": "2021-11-28T01:36:13.791000Z",
"spacegroup": 191
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{
"id": "mp-11465",
"created_at": "2022-09-04T14:41:47.930059Z",
"structure_string": "Mg10 Hg6\n1.0\n4.189238 -7.255973 0.000000\n4.189238 7.255973 0.000000\n0.000000 0.000000 5.855511\nMg Hg\n10 6\ndirect\n0.748986 0.000000 0.750000 Mg\n0.748986 0.748986 0.250000 Mg\n0.000000 0.251014 0.250000 Mg\n0.000000 0.748986 0.750000 Mg\n0.251014 0.251014 0.750000 Mg\n0.251014 0.000000 0.250000 Mg\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.387187 0.000000 0.750000 Hg\n0.387187 0.387187 0.250000 Hg\n0.000000 0.612813 0.250000 Hg\n0.000000 0.387187 0.750000 Hg\n0.612813 0.612813 0.750000 Hg\n0.612813 0.000000 0.250000 Hg\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Hg-Mg",
"density": 6.747906664421594,
"density_atomic": 0.044946356640133994,
"volume": 355.9799101872721,
"volume_molar": 13.398507042999439,
"formula_full": "Mg10 Hg6",
"formula_reduced": "Mg5Hg3",
"formula_anonymous": "A3B5",
"energy": -21.31703467,
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"updated_at": "2021-11-28T01:35:28.495000Z",
"spacegroup": 193
}
]
}