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{
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{
"id": "jvasp-21244",
"created_at": "2022-09-04T14:36:52.621367Z",
"updated_at": "2022-09-04T14:36:52.621388Z",
"structure_string": "Hg6 B4 O12\n1.0\n6.750811 -0.071494 0.782628\n0.688915 6.715947 0.782628\n-0.080051 -0.071494 6.795553\nHg B O\n6 4 12\ndirect\n0.608435 0.891565 0.250000 Hg\n0.891564 0.250001 0.608435 Hg\n0.391565 0.108436 0.750000 Hg\n0.750000 0.391565 0.108436 Hg\n0.108435 0.750001 0.391565 Hg\n0.250000 0.608436 0.891564 Hg\n0.114191 0.114191 0.114191 B\n0.385809 0.385810 0.385809 B\n0.614190 0.614192 0.614191 B\n0.885808 0.885811 0.885809 B\n0.788812 0.536952 0.515871 O\n0.515871 0.788814 0.536951 O\n0.536950 0.515872 0.788813 O\n0.711186 0.984130 0.963049 O\n0.036951 0.288813 0.015871 O\n0.015871 0.036951 0.288813 O\n0.484129 0.211188 0.463049 O\n0.463049 0.484129 0.211187 O\n0.211187 0.463050 0.484129 O\n0.963049 0.711189 0.984129 O\n0.984128 0.963051 0.711187 O\n0.288813 0.015871 0.036951 O\n",
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{
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"structure_string": "Th1 Cr2 B6\n1.0\n3.007099 0.000000 0.891780\n1.150186 5.167897 1.637435\n-0.007676 0.000001 5.541772\nTh Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Th\n0.845480 0.654520 0.654520 Cr\n0.154520 0.345480 0.345480 Cr\n0.696554 0.539833 0.067060 B\n0.303446 0.460167 0.932941 B\n0.303447 0.932941 0.460167 B\n0.500000 0.359677 0.640323 B\n0.500000 0.640323 0.359677 B\n0.696553 0.067059 0.539833 B\n",
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"formula_full": "Th1 Cr2 B6",
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"spacegroup": 71
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{
"id": "jvasp-30619",
"created_at": "2022-09-04T14:37:12.280598Z",
"updated_at": "2022-09-04T14:37:12.280617Z",
"structure_string": "Mo2 N2\n1.0\n2.843882 0.019555 0.340291\n0.023536 2.841362 -0.360621\n0.723276 -0.682322 6.023113\nMo N\n2 2\ndirect\n0.489185 0.277658 0.041937 Mo\n0.280077 0.486758 0.459317 Mo\n0.736434 0.030401 0.546803 N\n0.032820 0.734013 0.954445 N\n",
"nsites": 4,
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"volume": 47.25732378609494,
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"formula_full": "Mo2 N2",
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"energy_above_hull": 3.5501845750000003,
"spacegroup": 139
},
{
"id": "jvasp-30634",
"created_at": "2022-09-04T14:37:28.044885Z",
"updated_at": "2022-09-04T14:37:28.044906Z",
"structure_string": "W3 O8\n1.0\n4.611859 -0.396860 -2.177143\n-0.897274 5.332827 -2.872794\n-0.785637 -0.134174 6.522553\nW O\n3 8\ndirect\n0.500001 1.000000 0.000002 W\n1.000000 0.720617 0.000002 W\n1.000000 0.279384 0.000001 W\n-0.032326 0.372335 0.744669 O\n0.032327 0.627666 0.255332 O\n0.022776 0.890563 0.781124 O\n0.977225 0.109437 0.218877 O\n0.457998 0.332481 0.211245 O\n0.457999 0.878764 0.211246 O\n0.542003 0.121237 0.788756 O\n0.542004 0.667520 0.788756 O\n",
"nsites": 11,
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"elements": [
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"volume": 146.037670673964,
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"formula_full": "W3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-111353",
"created_at": "2022-09-04T14:38:46.735595Z",
"updated_at": "2022-09-04T14:38:46.735608Z",
"structure_string": "Mn1 Ni1\n1.0\n2.868828 0.227952 0.000000\n-0.230231 2.868646 0.000000\n0.000000 0.000000 2.948646\nMn Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 0.500001 Ni\n",
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{
"id": "jvasp-68398",
"created_at": "2022-09-04T14:35:48.040227Z",
"updated_at": "2022-09-04T14:35:48.040254Z",
"structure_string": "Be2 Os1 Cl1\n1.0\n3.011128 -0.000000 -0.000000\n-0.000000 3.011128 0.000000\n-0.000000 0.000000 5.776935\nBe Os Cl\n2 1 1\ndirect\n0.000000 0.000000 0.680750 Be\n0.000000 0.000000 0.319251 Be\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Cl\n",
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{
"id": "jvasp-75612",
"created_at": "2022-09-04T14:35:41.340566Z",
"updated_at": "2022-09-04T14:35:41.340595Z",
"structure_string": "Cd1 As1 Ru1\n1.0\n-0.000000 3.141127 3.141127\n3.141127 0.000000 3.141127\n3.141127 3.141127 -0.000000\nCd As Ru\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.500001 0.500001 0.500001 As\n0.000000 0.000000 0.000000 Ru\n",
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"density": 7.726125982912388,
"density_atomic": 0.04839881979011712,
"volume": 61.984982547293235,
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"formula_full": "Cd1 As1 Ru1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-71257",
"created_at": "2022-09-04T14:36:02.370349Z",
"updated_at": "2022-09-04T14:36:02.370374Z",
"structure_string": "Be1 Hg1 Sb1\n1.0\n2.083586 -3.608877 0.000000\n2.083586 3.608877 -0.000000\n0.000000 0.000000 4.735689\nBe Hg Sb\n1 1 1\ndirect\n0.000000 -0.000000 0.833613 Be\n0.666668 0.333334 0.333213 Hg\n0.333334 0.666668 0.833174 Sb\n",
"nsites": 3,
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],
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"density": 7.7260116418042655,
"density_atomic": 0.04212351212404447,
"volume": 71.21913270587838,
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"formula_full": "Be1 Hg1 Sb1",
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"spacegroup": 187
},
{
"id": "jvasp-22001",
"created_at": "2022-09-04T14:38:14.843090Z",
"updated_at": "2022-09-04T14:38:14.843109Z",
"structure_string": "Dy4 Si10 Rh6\n1.0\n5.419136 0.000000 2.020973\n2.265392 7.527620 2.201519\n0.042063 -0.055833 8.163264\nDy Si Rh\n4 10 6\ndirect\n0.867994 0.863291 0.400720 Dy\n0.632006 0.599279 0.136709 Dy\n0.367994 0.400721 0.863290 Dy\n0.132005 0.136710 0.599279 Dy\n0.250000 0.500000 0.500000 Si\n0.750000 0.500000 0.499999 Si\n0.104690 0.737616 0.053004 Si\n0.472340 0.777660 0.777660 Si\n0.027660 0.222340 0.222340 Si\n0.604691 0.053004 0.737615 Si\n0.395309 0.946997 0.262384 Si\n0.895309 0.262384 0.946996 Si\n0.972340 0.777660 0.777659 Si\n0.527660 0.222340 0.222340 Si\n0.750001 -0.000000 -0.000000 Rh\n0.860030 0.530343 0.749597 Rh\n0.360029 0.749598 0.530343 Rh\n0.639971 0.250402 0.469657 Rh\n0.250000 -0.000000 -0.000000 Rh\n0.139970 0.469657 0.250402 Rh\n",
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"density": 7.725890963667407,
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"volume": 332.77620955804366,
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"formula_full": "Dy4 Si10 Rh6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 72
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{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
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"formula_full": "Nd1 Mn1 Fe1 Ge2",
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"spacegroup": 119
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{
"id": "jvasp-29312",
"created_at": "2022-09-04T14:36:59.001274Z",
"updated_at": "2022-09-04T14:36:59.001301Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.819208 0.000000 0.000000\n0.000000 7.593062 -0.088566\n0.000000 0.049356 7.593417\nPb Se O\n6 2 10\ndirect\n0.187437 0.882313 0.117686 Pb\n0.687437 0.117687 0.882314 Pb\n0.188634 0.360280 0.132358 Pb\n0.688634 0.639720 0.867642 Pb\n0.188634 0.867642 0.639719 Pb\n0.688634 0.132358 0.360281 Pb\n0.137726 0.373968 0.626033 Se\n0.637727 0.626033 0.373967 Se\n0.787447 0.440091 0.303387 O\n0.287447 0.559909 0.696613 O\n0.722271 0.779165 0.220835 O\n0.222271 0.220836 0.779165 O\n0.951702 0.131056 0.136327 O\n0.951702 0.863673 0.868944 O\n0.451702 0.868944 0.863673 O\n0.287447 0.303387 0.440091 O\n0.451702 0.136327 0.131056 O\n0.787447 0.696613 0.559908 O\n",
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"density_atomic": 0.0536440431814926,
"volume": 335.54517766494655,
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"formula_full": "Pb6 Se2 O10",
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"spacegroup": 36
},
{
"id": "jvasp-79756",
"created_at": "2022-09-04T14:37:17.835464Z",
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"structure_string": "Ce1 Cu1 N2\n1.0\n-0.000000 0.000000 3.247067\n3.916102 0.000000 -0.000000\n0.000000 3.916102 0.000000\nCe Cu N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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}
]
}