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{
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{
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{
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{
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"structure_string": "Ce8 Th4 S20\n1.0\n7.551406 0.000000 0.000000\n0.000000 8.249616 0.000000\n0.000000 0.000000 12.071047\nCe Th S\n8 4 20\ndirect\n0.521184 0.500528 0.322258 Ce\n0.978816 0.999472 0.822258 Ce\n0.478816 0.000528 0.677742 Ce\n0.021184 0.499472 0.177742 Ce\n0.478816 0.499472 0.677742 Ce\n0.021184 0.000528 0.177742 Ce\n0.521184 0.999472 0.322258 Ce\n0.978816 0.500528 0.822258 Ce\n0.075547 0.750000 0.490627 Th\n0.424453 0.750000 0.990627 Th\n0.924453 0.250000 0.509373 Th\n0.575547 0.250000 0.009373 Th\n0.835188 0.956872 0.599313 S\n0.664812 0.543128 0.099313 S\n0.164812 0.456872 0.400687 S\n0.335188 0.043128 0.900687 S\n0.164812 0.043128 0.400687 S\n0.335188 0.456872 0.900687 S\n0.835188 0.543128 0.599313 S\n0.664812 0.956872 0.099313 S\n0.827977 0.750000 0.311836 S\n0.672023 0.750000 0.811836 S\n0.172023 0.250000 0.688164 S\n0.327977 0.250000 0.188164 S\n0.459495 0.750000 0.498560 S\n0.040505 0.750000 0.998560 S\n0.540505 0.250000 0.501440 S\n0.959495 0.250000 0.001440 S\n0.198717 0.750000 0.716988 S\n0.301283 0.750000 0.216988 S\n0.801283 0.250000 0.283012 S\n0.698717 0.250000 0.783012 S\n",
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{
"id": "mp-1227780",
"created_at": "2022-09-04T14:48:16.469026Z",
"structure_string": "Ce2 Ti2 Fe22 H1\n1.0\n2.365971 6.050582 0.000000\n-2.365971 6.050582 0.000000\n0.000000 0.078709 11.991771\nCe Ti Fe H\n2 2 22 1\ndirect\n0.996214 0.996214 0.003841 Ce\n0.496224 0.496224 0.503471 Ce\n0.684252 0.684252 0.315517 Ti\n0.183841 0.183841 0.816061 Ti\n0.612227 0.612227 0.110632 Fe\n0.112344 0.112344 0.610974 Fe\n0.888452 0.888452 0.387709 Fe\n0.389230 0.389230 0.887597 Fe\n0.113452 0.113452 0.386987 Fe\n0.612993 0.612993 0.887168 Fe\n0.385477 0.385477 0.114529 Fe\n0.884456 0.884456 0.615193 Fe\n0.248378 0.749525 0.250267 Fe\n0.748869 0.248907 0.749523 Fe\n0.749525 0.248378 0.250267 Fe\n0.248907 0.748869 0.749523 Fe\n0.500600 0.999952 0.001182 Fe\n0.000632 0.499807 0.501141 Fe\n0.999952 0.500600 0.001182 Fe\n0.499807 0.000632 0.501141 Fe\n0.321265 0.321265 0.321005 Fe\n0.821339 0.821339 0.821698 Fe\n0.178413 0.178413 0.178583 Fe\n0.678286 0.678286 0.679046 Fe\n0.822831 0.822831 0.177317 Fe\n0.322702 0.322702 0.677847 Fe\n0.499331 0.499331 0.000599 H\n",
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{
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"structure_string": "Ce4 Ti4 O14\n1.0\n0.000000 5.181918 5.181918\n5.181918 0.000000 5.181918\n5.181918 5.181918 0.000000\nCe Ti O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.125000 0.125000 Ce\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.296951 0.703049 0.703049 O\n0.546951 0.953049 0.953049 O\n0.703049 0.296951 0.703049 O\n0.703049 0.703049 0.296951 O\n0.000000 0.000000 0.000000 O\n0.296951 0.296951 0.703049 O\n0.296951 0.703049 0.296951 O\n0.953049 0.546951 0.953049 O\n0.250000 0.250000 0.250000 O\n0.953049 0.953049 0.546951 O\n0.546951 0.546951 0.953049 O\n0.546951 0.953049 0.546951 O\n0.703049 0.296951 0.296951 O\n0.953049 0.546951 0.546951 O\n",
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{
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{
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{
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"structure_string": "Ce8 Ti4 O20\n1.0\n3.846744 0.000000 0.000000\n0.000000 10.773427 0.000000\n0.000000 0.000000 11.542508\nCe Ti O\n8 4 20\ndirect\n0.250000 0.107822 0.278070 Ce\n0.250000 0.137562 0.942388 Ce\n0.750000 0.362438 0.442388 Ce\n0.750000 0.392178 0.778070 Ce\n0.250000 0.607822 0.221930 Ce\n0.250000 0.637562 0.557612 Ce\n0.750000 0.862438 0.057612 Ce\n0.750000 0.892178 0.721930 Ce\n0.250000 0.181358 0.621592 Ti\n0.750000 0.318642 0.121592 Ti\n0.250000 0.681358 0.878408 Ti\n0.750000 0.818642 0.378408 Ti\n0.750000 0.008405 0.897451 O\n0.250000 0.017344 0.661203 O\n0.250000 0.223896 0.457583 O\n0.750000 0.235543 0.617588 O\n0.750000 0.236931 0.271791 O\n0.250000 0.263069 0.771791 O\n0.250000 0.264457 0.117588 O\n0.750000 0.276104 0.957583 O\n0.750000 0.482656 0.161203 O\n0.250000 0.491595 0.397451 O\n0.750000 0.508405 0.602549 O\n0.250000 0.517344 0.838797 O\n0.250000 0.723896 0.042417 O\n0.750000 0.735543 0.882412 O\n0.750000 0.736931 0.228209 O\n0.250000 0.763069 0.728209 O\n0.250000 0.764457 0.382412 O\n0.750000 0.776104 0.542417 O\n0.750000 0.982656 0.338797 O\n0.250000 0.991595 0.102549 O\n",
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"updated_at": "2021-11-28T01:37:56.201000Z",
"spacegroup": 62
},
{
"id": "mp-754405",
"created_at": "2022-09-04T14:42:13.567346Z",
"structure_string": "Ce4 Ti2 O10\n1.0\n2.670781 6.150494 0.000000\n-2.670781 6.150494 0.000000\n0.000000 3.255583 6.967859\nCe Ti O\n4 2 10\ndirect\n0.664756 0.616784 0.731948 Ce\n0.616784 0.664756 0.231948 Ce\n0.383216 0.335244 0.768052 Ce\n0.335244 0.383216 0.268052 Ce\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.987848 0.678945 0.638802 O\n0.678945 0.987848 0.138802 O\n0.389383 0.751690 0.540860 O\n0.847071 0.152929 0.750000 O\n0.248310 0.610617 0.959140 O\n0.751690 0.389383 0.040860 O\n0.152929 0.847071 0.250000 O\n0.610617 0.248310 0.459140 O\n0.321055 0.012152 0.861198 O\n0.012152 0.321055 0.361198 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ce-O-Ti",
"density": 5.9205738755181665,
"density_atomic": 0.06989439596696964,
"volume": 228.91677907283443,
"volume_molar": 8.616056661890196,
"formula_full": "Ce4 Ti2 O10",
"formula_reduced": "Ce2TiO5",
"formula_anonymous": "AB2C5",
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"energy_per_atom": -9.206371660625,
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"energy_uncorrected": -140.43194657,
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"updated_at": "2021-11-28T01:35:36.985000Z",
"spacegroup": 15
},
{
"id": "mp-1183716",
"created_at": "2022-09-04T14:42:54.946730Z",
"structure_string": "Ce2 Tl1 Ag1\n1.0\n0.000000 3.815061 3.815061\n3.815061 0.000000 3.815061\n3.815061 3.815061 0.000000\nCe Tl Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
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"elements": [
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"Tl",
"Ag"
],
"chemical_system": "Ag-Ce-Tl",
"density": 8.85912649614803,
"density_atomic": 0.03601849286191832,
"volume": 111.05406368152414,
"volume_molar": 16.719580086503555,
"formula_full": "Ce2 Tl1 Ag1",
"formula_reduced": "Ce2TlAg",
"formula_anonymous": "ABC2",
"energy": -17.56008317,
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"updated_at": "2021-11-28T01:35:54.869000Z",
"spacegroup": 225
}
]
}