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{
"id": "mp-973887",
"created_at": "2022-09-04T14:40:38.148725Z",
"structure_string": "La1 Pr1 Hg2\n1.0\n0.000000 3.894969 3.894969\n3.894969 0.000000 3.894969\n3.894969 3.894969 0.000000\nLa Pr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"spacegroup": 225
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{
"id": "mp-1272833",
"created_at": "2022-09-04T14:43:54.636460Z",
"structure_string": "Li2 Cr4 O6\n1.0\n2.582150 4.467145 -0.111289\n-2.674305 4.522435 -0.140465\n-1.991212 -0.118999 4.995372\nLi Cr O\n2 4 6\ndirect\n0.913128 0.913455 0.758957 Li\n0.084274 0.085568 0.243181 Li\n0.751054 0.755797 0.253648 Cr\n0.583343 0.585049 0.752362 Cr\n0.250953 0.233280 0.748719 Cr\n0.416276 0.414972 0.247555 Cr\n0.985879 0.521456 0.021236 O\n0.517622 0.016482 0.463008 O\n0.184877 0.636861 0.489158 O\n0.348565 0.813392 0.004084 O\n0.650620 0.155865 0.026121 O\n0.813410 0.367823 0.491970 O\n",
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"volume": 118.17992782659988,
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"formula_full": "Li2 Cr4 O6",
"formula_reduced": "LiCr2O3",
"formula_anonymous": "AB2C3",
"energy": -98.36925264,
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"updated_at": "2021-11-28T01:36:23.041000Z",
"spacegroup": 1
},
{
"id": "mp-1173743",
"created_at": "2022-09-04T14:43:17.926444Z",
"structure_string": "Na2 U1 O3\n1.0\n3.419412 -0.067288 -1.363141\n-0.983742 5.155402 -2.449208\n1.082679 -0.286506 6.444428\nNa U O\n2 1 3\ndirect\n0.426657 0.263974 0.632979 Na\n0.697923 0.726288 0.342863 Na\n0.067061 0.942499 0.951434 U\n0.171769 0.890366 0.232934 O\n0.506890 0.719448 0.792602 O\n0.969200 0.098524 0.740788 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "Na-O-U",
"density": 4.664923438288195,
"density_atomic": 0.050769150036390404,
"volume": 118.18200611393551,
"volume_molar": 11.861811268621672,
"formula_full": "Na2 U1 O3",
"formula_reduced": "Na2UO3",
"formula_anonymous": "AB2C3",
"energy": -43.93929306,
"energy_per_atom": -7.32321551,
"energy_above_hull": null,
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"energy_uncorrected": -41.87829306,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.204000Z",
"spacegroup": 1
},
{
"id": "mp-28065",
"created_at": "2022-09-04T14:47:27.540287Z",
"structure_string": "Th2 N2 Cl2\n1.0\n4.095624 0.000000 0.000000\n0.000000 4.095624 0.000000\n0.000000 0.000000 7.045674\nTh N Cl\n2 2 2\ndirect\n0.000000 0.500000 0.835946 Th\n0.500000 0.000000 0.164054 Th\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.623245 Cl\n0.000000 0.500000 0.376755 Cl\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cl-N-Th",
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"density_atomic": 0.05076782376473747,
"volume": 118.18509353098379,
"volume_molar": 11.862121149622498,
"formula_full": "Th2 N2 Cl2",
"formula_reduced": "ThNCl",
"formula_anonymous": "ABC",
"energy": -49.81447913000001,
"energy_per_atom": -8.302413188333334,
"energy_above_hull": null,
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"energy_uncorrected": -47.86447913,
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"total_magnetization": 1.46e-05,
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"updated_at": "2021-11-28T01:38:14.390000Z",
"spacegroup": 129
},
{
"id": "mp-23880",
"created_at": "2022-09-04T14:40:12.615327Z",
"structure_string": "Fe1 H4 Cl2 O2\n1.0\n4.284726 3.780888 0.000000\n-4.284726 3.780888 0.000000\n0.000000 0.735352 3.647735\nFe H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.223228 0.601250 0.158566 H\n0.398750 0.776772 0.841434 H\n0.601250 0.223228 0.158566 H\n0.776772 0.398750 0.841434 H\n0.236242 0.236242 0.420539 Cl\n0.763758 0.763758 0.579461 Cl\n0.757039 0.242961 0.000000 O\n0.242961 0.757039 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O",
"density": 2.287094767435719,
"density_atomic": 0.07615043106323212,
"volume": 118.1871182387238,
"volume_molar": 7.9082162450262,
"formula_full": "Fe1 H4 Cl2 O2",
"formula_reduced": "FeH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy": -47.39211537,
"energy_per_atom": -5.265790596666666,
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"updated_at": "2021-11-28T01:34:55.462000Z",
"spacegroup": 12
},
{
"id": "mp-1094399",
"created_at": "2022-09-04T14:43:06.448387Z",
"structure_string": "Mg3 Ti3\n1.0\n2.693043 -4.497683 0.000000\n2.693043 4.497683 0.000000\n0.000000 0.000000 4.878964\nMg Ti\n3 3\ndirect\n0.995080 0.332302 0.000000 Mg\n0.332302 0.995080 0.000000 Mg\n0.338874 0.338874 0.500000 Mg\n0.673934 0.673934 0.000000 Ti\n0.987383 0.672428 0.500000 Ti\n0.672428 0.987383 0.500000 Ti\n",
"nsites": 6,
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"elements": [
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"density": 3.0419309575085305,
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"volume": 118.1924512969349,
"volume_molar": 11.862859641326443,
"formula_full": "Mg3 Ti3",
"formula_reduced": "MgTi",
"formula_anonymous": "AB",
"energy": -26.971265110000004,
"energy_per_atom": -4.495210851666667,
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"energy_uncorrected": -26.971265110000004,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.412000Z",
"spacegroup": 38
},
{
"id": "mp-1070135",
"created_at": "2022-09-04T14:39:41.928492Z",
"structure_string": "Er2 Mg2 Ru1\n1.0\n-1.687238 1.687238 10.379544\n1.687238 -1.687238 10.379544\n1.687238 1.687238 -10.379544\nEr Mg Ru\n2 2 1\ndirect\n0.578673 0.578673 0.000000 Er\n0.421327 0.421327 0.000000 Er\n0.798641 0.798641 0.000000 Mg\n0.201359 0.201359 0.000000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 5,
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"elements": [
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"Mg",
"Ru"
],
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"density": 6.8026969944361015,
"density_atomic": 0.04230376711828673,
"volume": 118.19278377784566,
"volume_molar": 14.235471614528624,
"formula_full": "Er2 Mg2 Ru1",
"formula_reduced": "Er2Mg2Ru",
"formula_anonymous": "AB2C2",
"energy": -23.11254563,
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"updated_at": "2021-11-28T01:34:35.201000Z",
"spacegroup": 139
},
{
"id": "mp-1182877",
"created_at": "2022-09-04T14:44:10.124554Z",
"structure_string": "Al2 O6\n1.0\n4.992190 0.000000 0.000000\n-0.406769 5.515513 0.000000\n-2.415344 -2.518409 4.292723\nAl O\n2 6\ndirect\n0.387875 0.694190 0.388034 Al\n0.612125 0.305810 0.611966 Al\n0.486546 0.621799 0.702969 O\n0.513454 0.378201 0.297031 O\n0.290004 0.024438 0.497779 O\n0.709996 0.975562 0.502221 O\n0.929699 0.451600 0.063885 O\n0.070301 0.548400 0.936115 O\n",
"nsites": 8,
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"elements": [
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"O"
],
"chemical_system": "Al-O",
"density": 2.106750624272028,
"density_atomic": 0.0676830783721534,
"volume": 118.19793355160706,
"volume_molar": 8.897557417361305,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -47.2830157,
"energy_per_atom": -5.9103769625,
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"updated_at": "2021-11-28T01:36:28.439000Z",
"spacegroup": 2
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{
"id": "mp-1071732",
"created_at": "2022-09-04T14:47:20.036523Z",
"structure_string": "Eu2 Cu4\n1.0\n-2.201392 3.596615 3.732416\n2.201392 -3.596615 3.732416\n2.201392 3.596615 -3.732416\nEu Cu\n2 4\ndirect\n0.710216 0.460216 0.250000 Eu\n0.289784 0.539784 0.750000 Eu\n0.887250 0.835612 0.051637 Cu\n0.112750 0.164388 0.948363 Cu\n0.716025 0.164388 0.551637 Cu\n0.283975 0.835612 0.448363 Cu\n",
"nsites": 6,
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"elements": [
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"density": 7.840235157443486,
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"volume": 118.2065028570464,
"volume_molar": 11.864269982541261,
"formula_full": "Eu2 Cu4",
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"formula_anonymous": "AB2",
"energy": -37.74205862,
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{
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"created_at": "2022-09-04T14:41:52.200665Z",
"structure_string": "La1 Tl3\n1.0\n4.907746 0.000000 0.000000\n0.000000 4.907746 0.000000\n0.000000 0.000000 4.907746\nLa Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n",
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"volume": 118.20782685234923,
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"formula_full": "La1 Tl3",
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"updated_at": "2021-11-28T01:35:31.009000Z",
"spacegroup": 221
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{
"id": "mp-1069055",
"created_at": "2022-09-04T14:40:38.998594Z",
"structure_string": "Cu1 Br2 N2\n1.0\n3.887289 3.837195 0.000000\n-3.887289 3.837195 0.000000\n0.000000 0.738083 3.962510\nCu Br N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.247272 0.247272 0.577726 Br\n0.752728 0.752728 0.422274 Br\n0.758913 0.241087 0.000000 N\n0.241087 0.758913 0.000000 N\n",
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"volume": 118.21186419698165,
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"formula_full": "Cu1 Br2 N2",
"formula_reduced": "Cu(BrN)2",
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"energy": -16.31531405,
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{
"id": "mp-974625",
"created_at": "2022-09-04T14:39:28.719434Z",
"structure_string": "Re6 Ru2\n1.0\n2.776610 -4.809229 0.000000\n2.776610 4.809229 0.000000\n0.000000 0.000000 4.426447\nRe Ru\n6 2\ndirect\n0.164293 0.328586 0.250000 Re\n0.671414 0.835707 0.250000 Re\n0.164293 0.835707 0.250000 Re\n0.835707 0.671414 0.750000 Re\n0.328586 0.164293 0.750000 Re\n0.835707 0.164293 0.750000 Re\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n",
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"density": 18.53292837602763,
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"volume": 118.21582160770419,
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"formula_full": "Re6 Ru2",
"formula_reduced": "Re3Ru",
"formula_anonymous": "AB3",
"energy": -93.6344837,
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"updated_at": "2021-11-28T01:34:35.135000Z",
"spacegroup": 194
}
]
}