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{
"id": "jvasp-66278",
"created_at": "2022-09-04T14:36:17.362249Z",
"updated_at": "2022-09-04T14:36:17.362282Z",
"structure_string": "Ba4 In1 Ru1\n1.0\n0.000000 4.854357 4.854357\n4.854357 -0.000000 4.854357\n4.854357 4.854357 -0.000000\nBa In Ru\n4 1 1\ndirect\n0.123629 0.625458 0.625458 Ba\n0.625458 0.625458 0.625458 Ba\n0.625458 0.123629 0.625458 Ba\n0.625458 0.625458 0.123629 Ba\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Li3 Ca3 Pb3\n1.0\n2.462824 -4.265736 0.000000\n2.462824 4.265736 0.000000\n-0.000000 -0.000000 10.889958\nLi Ca Pb\n3 3 3\ndirect\n0.666666 0.333332 0.806791 Li\n0.333332 0.666666 0.500000 Li\n0.666666 0.333332 0.193209 Li\n0.000000 0.000000 0.333300 Ca\n0.000000 0.000000 0.666700 Ca\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.155924 Pb\n0.333332 0.666666 0.844076 Pb\n0.666666 0.333332 0.500000 Pb\n",
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{
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"updated_at": "2022-09-04T14:37:36.339233Z",
"structure_string": "Dy4 In2 Ge4\n1.0\n7.426614 0.000000 -0.000000\n0.000000 7.426614 0.000000\n0.000000 -0.000000 4.148626\nDy In Ge\n4 2 4\ndirect\n0.178557 0.321442 0.500000 Dy\n0.821442 0.678557 0.500000 Dy\n0.321442 0.821442 0.500000 Dy\n0.678557 0.178557 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.121309 0.621308 0.000000 Ge\n0.878691 0.378691 0.000000 Ge\n0.378691 0.121309 0.000000 Ge\n0.621308 0.878691 0.000000 Ge\n",
"nsites": 10,
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"density": 8.49222941586732,
"density_atomic": 0.043703277849385026,
"volume": 228.81578893150953,
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"formula_full": "Dy4 In2 Ge4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-38249",
"created_at": "2022-09-04T14:38:02.838951Z",
"updated_at": "2022-09-04T14:38:02.838966Z",
"structure_string": "Rb3 Cd1\n1.0\n6.116435 0.000000 0.000000\n0.000000 6.116435 0.000000\n0.000000 -0.000000 6.116435\nRb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"spacegroup": 221
},
{
"id": "jvasp-14671",
"created_at": "2022-09-04T14:36:31.615340Z",
"updated_at": "2022-09-04T14:36:31.615375Z",
"structure_string": "Zr5 Te4\n1.0\n3.762101 -0.000000 0.948897\n1.881051 7.679840 0.474448\n0.002824 0.000000 7.921072\nZr Te\n5 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.309682 0.058459 0.322176 Zr\n0.631859 0.677824 0.058459 Zr\n0.368140 0.322176 0.941542 Zr\n0.690316 0.941541 0.677825 Zr\n0.051694 0.230265 0.666346 Te\n0.718040 0.333654 0.230266 Te\n0.281959 0.666346 0.769735 Te\n0.948304 0.769735 0.333655 Te\n",
"nsites": 9,
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"volume": 228.83767627995277,
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"formula_full": "Zr5 Te4",
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"formula_anonymous": "A4B5",
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"spacegroup": 87
},
{
"id": "jvasp-112915",
"created_at": "2022-09-04T14:38:44.373038Z",
"updated_at": "2022-09-04T14:38:44.373064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.237751 -0.091924 0.848062\n-9.174160 4.544754 0.848062\n-0.027466 -0.114989 4.965373\nLi Mn Co O\n8 2 4 14\ndirect\n0.784871 0.215129 0.499999 Li\n0.215128 0.784870 0.500000 Li\n0.640431 0.359569 0.499999 Li\n0.064561 0.935437 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.935438 0.064563 0.499999 Li\n0.359568 0.640431 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.860197 0.139804 -0.000000 Mn\n0.139803 0.860196 -0.000000 Mn\n0.570498 0.429502 -0.000000 Co\n0.429502 0.570498 -0.000000 Co\n0.285806 0.714193 -0.000000 Co\n0.714193 0.285807 -0.000000 Co\n0.168920 0.321986 0.770569 O\n0.545916 0.976267 0.219959 O\n0.976267 0.545917 0.219959 O\n0.401621 0.114294 0.221338 O\n0.831079 0.678014 0.229430 O\n0.279226 0.279226 0.226365 O\n0.678014 0.831079 0.229430 O\n0.114294 0.401621 0.221338 O\n0.023732 0.454083 0.780040 O\n0.454083 0.023733 0.780040 O\n0.885706 0.598379 0.778661 O\n0.321985 0.168921 0.770569 O\n0.720773 0.720774 0.773634 O\n0.598378 0.885705 0.778661 O\n",
"nsites": 28,
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.53608525740139,
"density_atomic": 0.12235475853602067,
"volume": 228.842754748741,
"volume_molar": 4.921868860725272,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 12
},
{
"id": "jvasp-64028",
"created_at": "2022-09-04T14:36:06.365776Z",
"updated_at": "2022-09-04T14:36:06.365801Z",
"structure_string": "Ba4 Cd1 Pt1\n1.0\n-0.000000 4.854806 4.854806\n4.854806 0.000000 4.854806\n4.854806 4.854806 -0.000000\nBa Cd Pt\n4 1 1\ndirect\n0.121910 0.626031 0.626031 Ba\n0.626031 0.626031 0.626031 Ba\n0.626031 0.121910 0.626031 Ba\n0.626031 0.626031 0.121910 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"Pt"
],
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"density": 6.2170511464124525,
"density_atomic": 0.02621836557207685,
"volume": 228.84721717322208,
"volume_molar": 22.969169239190542,
"formula_full": "Ba4 Cd1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-119420",
"created_at": "2022-09-04T14:38:33.011693Z",
"updated_at": "2022-09-04T14:38:33.011727Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.890890 -0.039085 -0.494761\n-1.621716 5.485941 -0.038455\n0.046966 -0.034872 8.546038\nLi Mn Co O\n8 2 4 14\ndirect\n0.429728 0.362478 0.852671 Li\n0.720160 0.929628 0.427511 Li\n0.852760 0.216438 0.705183 Li\n0.145637 0.774454 0.293134 Li\n0.277026 0.078054 0.561574 Li\n0.559641 0.635070 0.154482 Li\n0.007668 0.499321 0.004783 Li\n0.145056 0.289815 0.293256 Li\n0.000230 0.001343 0.001304 Mn\n0.574718 0.149003 0.149910 Mn\n0.429233 0.858262 0.857218 Co\n0.713687 0.426251 0.426915 Co\n0.285260 0.569662 0.569335 Co\n0.857477 0.715026 0.712840 Co\n0.720537 0.700135 0.918293 O\n0.285240 0.296450 0.066462 O\n0.565613 0.870663 0.655275 O\n0.716060 0.162678 0.936600 O\n-0.005667 0.724937 0.509272 O\n0.138730 0.015561 0.793816 O\n0.437396 0.599017 0.371875 O\n0.833062 0.446507 0.216257 O\n0.578596 0.417443 0.632675 O\n0.847148 0.969739 0.196513 O\n0.000286 0.271399 0.501609 O\n0.285050 0.840276 0.065300 O\n0.449479 0.117124 0.348133 O\n0.150194 0.563274 0.777800 O\n",
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"O"
],
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"volume": 228.8512103446773,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-97401",
"created_at": "2022-09-04T14:36:17.849403Z",
"updated_at": "2022-09-04T14:36:17.849434Z",
"structure_string": "La3 Cd3 Au3\n1.0\n8.000964 -0.000000 -0.000000\n-4.000482 6.929038 0.000000\n-0.000000 -0.000000 4.128064\nLa Cd Au\n3 3 3\ndirect\n0.405866 0.000000 0.000000 La\n0.594134 0.594134 0.000000 La\n0.000000 0.405866 0.000000 La\n0.745808 0.000000 0.500000 Cd\n0.254191 0.254192 0.500000 Cd\n0.000000 0.745809 0.500000 Cd\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"volume": 228.85567236533484,
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"formula_full": "La3 Cd3 Au3",
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{
"id": "jvasp-108002",
"created_at": "2022-09-04T14:35:46.096797Z",
"updated_at": "2022-09-04T14:35:46.096826Z",
"structure_string": "Yb6 Sn2\n1.0\n6.933880 -0.000000 0.000000\n-3.466940 6.004917 0.000000\n-0.000000 -0.000000 5.496477\nYb Sn\n6 2\ndirect\n0.172867 0.345733 0.250000 Yb\n0.654267 0.827134 0.250000 Yb\n0.172867 0.827134 0.250000 Yb\n0.827134 0.654267 0.750000 Yb\n0.345733 0.172867 0.750000 Yb\n0.827133 0.172867 0.750000 Yb\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333334 0.250000 Sn\n",
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{
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"created_at": "2022-09-04T14:37:28.166065Z",
"updated_at": "2022-09-04T14:37:28.166089Z",
"structure_string": "Ba2 N12\n1.0\n0.000000 5.490626 0.020113\n4.361468 0.000000 0.000000\n0.000000 -1.569629 -9.562635\nBa N\n2 12\ndirect\n0.169981 0.750000 0.216921 Ba\n0.830020 0.250000 0.783079 Ba\n0.707046 0.750000 0.332497 N\n0.292954 0.250000 0.667503 N\n0.859590 0.250000 0.095642 N\n0.140411 0.750000 0.904358 N\n0.647275 0.250000 0.106796 N\n0.352726 0.750000 0.893204 N\n0.436276 0.250000 0.115413 N\n0.563724 0.750000 0.884586 N\n0.224629 0.250000 0.419454 N\n0.775371 0.750000 0.580545 N\n0.258606 0.250000 0.543591 N\n0.741394 0.750000 0.456408 N\n",
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{
"id": "jvasp-31903",
"created_at": "2022-09-04T14:38:06.437715Z",
"updated_at": "2022-09-04T14:38:06.437745Z",
"structure_string": "Ga2 Cl6\n1.0\n6.866396 0.003417 -0.058558\n-3.453862 4.873990 -3.280167\n0.026978 -0.044666 6.866775\nGa Cl\n2 6\ndirect\n0.161252 0.076722 0.236668 Ga\n0.838749 0.923277 0.763332 Ga\n0.806006 0.612275 0.427887 Cl\n0.240728 0.235971 0.994714 Cl\n0.322806 0.870906 0.204682 Cl\n0.193995 0.387725 0.572112 Cl\n0.759273 0.764028 0.005286 Cl\n0.677195 0.129094 0.795318 Cl\n",
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"volume": 228.88200623789666,
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"formula_full": "Ga2 Cl6",
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"spacegroup": 12
}
]
}