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{
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{
"id": "mp-975641",
"created_at": "2022-09-04T14:39:07.752645Z",
"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Ag1 Cl1 O2\n1.0\n4.275880 0.000000 0.000000\n-2.124498 3.854806 0.000000\n-0.053721 -1.141606 6.573875\nAg Cl O\n1 1 2\ndirect\n0.859940 0.460940 0.053510 Ag\n0.532810 0.809750 0.047220 Cl\n0.162860 0.094050 0.572980 O\n0.299400 0.350580 0.485140 O\n",
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"spacegroup": 1
},
{
"id": "mp-1093964",
"created_at": "2022-09-04T14:48:01.363749Z",
"structure_string": "Ti2 Zn1 Mo1\n1.0\n-5.008543 5.375314 7.597568\n5.008543 -5.375314 7.597568\n5.008543 5.375314 -7.597568\nTi Zn Mo\n2 1 1\ndirect\n0.000000 0.285226 0.285226 Ti\n0.000000 0.714774 0.714774 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mo-Ti-Zn",
"density": 0.5217622137865755,
"density_atomic": 0.004888888795848535,
"volume": 818.1818337526215,
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"formula_full": "Ti2 Zn1 Mo1",
"formula_reduced": "Ti2ZnMo",
"formula_anonymous": "ABC2",
"energy": -15.67343542,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.909000Z",
"spacegroup": 71
},
{
"id": "mp-1097560",
"created_at": "2022-09-04T14:43:07.513809Z",
"structure_string": "Al2 Os1 Ru1\n1.0\n-4.860174 5.645070 8.308155\n4.860174 -5.645070 8.308155\n4.860174 5.645070 -8.308155\nAl Os Ru\n2 1 1\ndirect\n0.000000 0.250002 0.250002 Al\n0.000000 0.749998 0.749998 Al\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Os",
"Ru"
],
"chemical_system": "Al-Os-Ru",
"density": 0.6288014048610701,
"density_atomic": 0.004387066931311849,
"volume": 911.7709081324397,
"volume_molar": 137.27031874116452,
"formula_full": "Al2 Os1 Ru1",
"formula_reduced": "Al2OsRu",
"formula_anonymous": "ABC2",
"energy": -15.67301548,
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"energy_uncorrected": -15.67301548,
"band_gap": 0.0205999999999999,
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"updated_at": "2021-11-28T01:36:05.688000Z",
"spacegroup": 71
},
{
"id": "mp-1094616",
"created_at": "2022-09-04T14:39:44.084259Z",
"structure_string": "Mg2 Ga4\n1.0\n1.613860 -7.287792 0.000000\n1.613860 7.287792 0.000000\n0.000000 0.000000 4.893218\nMg Ga\n2 4\ndirect\n0.109289 0.890711 0.250000 Mg\n0.890711 0.109289 0.750000 Mg\n0.442257 0.557743 0.250000 Ga\n0.777898 0.222102 0.250000 Ga\n0.222102 0.777898 0.750000 Ga\n0.557743 0.442257 0.750000 Ga\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ga-Mg",
"density": 4.7247264288934865,
"density_atomic": 0.05212725592598783,
"volume": 115.10293211135107,
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"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.67260439,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.100000Z",
"spacegroup": 63
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{
"id": "mp-228",
"created_at": "2022-09-04T14:45:33.727484Z",
"structure_string": "Te2 Rh1\n1.0\n1.981223 -3.431579 0.000000\n1.981223 3.431579 0.000000\n0.000000 0.000000 5.515811\nTe Rh\n2 1\ndirect\n0.333333 0.666667 0.249869 Te\n0.666667 0.333333 0.750131 Te\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
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"elements": [
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"Rh"
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"chemical_system": "Rh-Te",
"density": 7.9285424160550475,
"density_atomic": 0.039999496071085966,
"volume": 75.0009448786176,
"volume_molar": 15.055541573067877,
"formula_full": "Te2 Rh1",
"formula_reduced": "Te2Rh",
"formula_anonymous": "AB2",
"energy": -15.67092593,
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"energy_uncorrected": -14.826925929999998,
"band_gap": 0.0,
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"total_magnetization": 0.0050698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.228000Z",
"spacegroup": 164
},
{
"id": "mp-1095885",
"created_at": "2022-09-04T14:42:05.994311Z",
"structure_string": "Li1 Y2 Tc1\n1.0\n-5.592547 5.955543 8.394299\n5.592547 -5.955543 8.394299\n5.592547 5.955543 -8.394299\nLi Y Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.296896 0.296896 Y\n0.000000 0.703104 0.703104 Y\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Tc"
],
"chemical_system": "Li-Tc-Y",
"density": 0.41983672450061416,
"density_atomic": 0.0035767168299843228,
"volume": 1118.344054096542,
"volume_molar": 168.3706327969608,
"formula_full": "Li1 Y2 Tc1",
"formula_reduced": "LiY2Tc",
"formula_anonymous": "ABC2",
"energy": -15.66981394,
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"band_gap": 0.4317999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.627000Z",
"spacegroup": 71
},
{
"id": "mp-1186792",
"created_at": "2022-09-04T14:45:12.698542Z",
"structure_string": "Pu1 Hg3\n1.0\n0.000000 3.683040 3.683040\n3.683040 0.000000 3.683040\n3.683040 3.683040 0.000000\nPu Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
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"density": 14.055686805003543,
"density_atomic": 0.04003231348828056,
"volume": 99.91928148671693,
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"formula_full": "Pu1 Hg3",
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"formula_anonymous": "AB3",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.891000Z",
"spacegroup": 225
},
{
"id": "mp-1206669",
"created_at": "2022-09-04T14:47:27.701557Z",
"structure_string": "Rb2 O2\n1.0\n1.969176 -5.267562 0.000000\n1.969176 5.267562 0.000000\n0.000000 0.000000 4.256499\nRb O\n2 2\ndirect\n0.626044 0.373956 0.250000 Rb\n0.373956 0.626044 0.750000 Rb\n0.918590 0.081410 0.250000 O\n0.081410 0.918590 0.750000 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "O-Rb",
"density": 3.8161729414837717,
"density_atomic": 0.0452984425037065,
"volume": 88.30325677693452,
"volume_molar": 13.29436604692809,
"formula_full": "Rb2 O2",
"formula_reduced": "RbO",
"formula_anonymous": "AB",
"energy": -15.66786732,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:13.768000Z",
"spacegroup": 63
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{
"id": "mp-1184084",
"created_at": "2022-09-04T14:40:35.081254Z",
"structure_string": "Er2 Al1 Zn1\n1.0\n0.000000 3.562126 3.562126\n3.562126 0.000000 3.562126\n3.562126 3.562126 0.000000\nEr Al Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Al",
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"density": 7.841986874262554,
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"volume": 90.39779300536989,
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"formula_full": "Er2 Al1 Zn1",
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"updated_at": "2021-11-28T01:34:52.676000Z",
"spacegroup": 225
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{
"id": "mp-570256",
"created_at": "2022-09-04T14:39:48.110298Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n6.566390 0.000000 0.000000\n0.000000 6.566390 0.000000\n0.000000 0.000000 6.500072\nAg Hg I\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n0.739365 0.739365 0.240397 I\n0.739365 0.260635 0.759603 I\n0.260635 0.260635 0.240397 I\n0.260635 0.739365 0.759603 I\n",
"nsites": 7,
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"density": 5.474234087269418,
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"volume": 280.2667090670396,
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"formula_full": "Ag2 Hg1 I4",
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"updated_at": "2021-11-28T01:34:43.934000Z",
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{
"id": "mp-1185403",
"created_at": "2022-09-04T14:47:08.885249Z",
"structure_string": "Li1 Pr2 Ga1\n1.0\n0.000000 3.760303 3.760303\n3.760303 0.000000 3.760303\n3.760303 3.760303 0.000000\nLi Pr Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"density": 5.597764983636685,
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"volume": 106.34045622806667,
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"formula_full": "Li1 Pr2 Ga1",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.733000Z",
"spacegroup": 225
}
]
}