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{
"id": "jvasp-64530",
"created_at": "2022-09-04T14:35:50.664941Z",
"updated_at": "2022-09-04T14:35:50.664973Z",
"structure_string": "Ba4 In1 Pb1\n1.0\n-0.000000 5.047763 5.047763\n5.047763 -0.000000 5.047763\n5.047763 5.047763 0.000000\nBa In Pb\n4 1 1\ndirect\n0.123656 0.625448 0.625448 Ba\n0.625448 0.625448 0.625448 Ba\n0.625448 0.123656 0.625448 Ba\n0.625448 0.625448 0.123656 Ba\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Mo6 S6 Br2\n1.0\n6.527598 -0.001178 -0.506797\n-0.547578 6.504590 -0.506796\n-0.001083 -0.001178 6.547242\nMo S Br\n6 6 2\ndirect\n0.408253 0.548615 0.222373 Mo\n0.222374 0.408253 0.548615 Mo\n0.548616 0.222373 0.408253 Mo\n0.591747 0.451384 0.777626 Mo\n0.777627 0.591746 0.451384 Mo\n0.451385 0.777626 0.591746 Mo\n0.132482 0.719226 0.375900 S\n0.375901 0.132482 0.719226 S\n0.719226 0.375901 0.132482 S\n0.867518 0.280774 0.624098 S\n0.624099 0.867518 0.280773 S\n0.280774 0.624099 0.867517 S\n0.187049 0.187048 0.187048 Br\n0.812952 0.812951 0.812950 Br\n",
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{
"id": "jvasp-108167",
"created_at": "2022-09-04T14:35:50.661311Z",
"updated_at": "2022-09-04T14:35:50.661334Z",
"structure_string": "Mg2 Sc2 Se6\n1.0\n6.859132 0.461002 1.820605\n-3.879133 5.675609 1.820605\n0.188873 0.388939 6.443066\nMg Sc Se\n2 2 6\ndirect\n0.330291 0.669709 0.000001 Mg\n0.669709 0.330290 0.000001 Mg\n0.781297 0.781297 0.232147 Sc\n0.218703 0.218703 0.767855 Sc\n0.189044 0.885619 0.217052 Se\n0.810956 0.114381 0.782950 Se\n0.114381 0.810956 0.782950 Se\n0.885618 0.189043 0.217052 Se\n0.580918 0.580918 0.705369 Se\n0.419081 0.419081 0.294633 Se\n",
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"volume": 252.9520925646674,
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"formula_full": "Mg2 Sc2 Se6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-75842",
"created_at": "2022-09-04T14:35:50.657314Z",
"updated_at": "2022-09-04T14:35:50.657341Z",
"structure_string": "Nb2 Cr1 As1\n1.0\n0.000000 3.156759 3.156759\n3.156759 0.000000 3.156759\n3.156759 3.156759 0.000000\nNb Cr As\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 As\n",
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"volume": 62.915011111688315,
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{
"id": "jvasp-74881",
"created_at": "2022-09-04T14:35:50.657147Z",
"updated_at": "2022-09-04T14:35:50.657173Z",
"structure_string": "Ti1 Be1 Si1\n1.0\n1.370843 -2.374370 0.000000\n1.370843 2.374370 0.000000\n0.000000 0.000000 6.284160\nTi Be Si\n1 1 1\ndirect\n0.333332 0.666666 0.668825 Ti\n0.000000 0.000000 0.015340 Be\n0.666666 0.333332 0.315836 Si\n",
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"volume": 40.908480155778925,
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{
"id": "jvasp-85685",
"created_at": "2022-09-04T14:35:50.656310Z",
"updated_at": "2022-09-04T14:35:50.656338Z",
"structure_string": "Eu2 Mg2 H8\n1.0\n1.829036 6.216126 0.000000\n-1.829036 6.216126 0.000000\n0.000000 0.000000 5.514396\nEu Mg H\n2 2 8\ndirect\n0.837726 0.837726 0.764853 Eu\n0.162275 0.162275 0.264853 Eu\n0.578176 0.578176 0.714314 Mg\n0.421825 0.421825 0.214314 Mg\n0.673380 0.673380 -0.004976 H\n0.326620 0.326620 0.495025 H\n0.704990 0.704990 0.501712 H\n0.295011 0.295011 0.001712 H\n0.979920 0.979920 0.090931 H\n0.020080 0.020080 0.590931 H\n0.441768 0.441768 0.834168 H\n0.558233 0.558233 0.334167 H\n",
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"density": 4.775365767476337,
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"volume": 125.39205174890476,
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{
"id": "jvasp-22590",
"created_at": "2022-09-04T14:35:50.654953Z",
"updated_at": "2022-09-04T14:35:50.654978Z",
"structure_string": "Hg4 O8\n1.0\n4.909491 -0.000000 0.000000\n0.000000 6.085760 0.000000\n0.000000 0.000000 6.148227\nHg O\n4 8\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.415050 0.569321 0.427466 O\n0.084950 0.069321 0.572535 O\n0.084950 0.569321 0.927466 O\n0.415050 0.069321 0.072534 O\n0.584950 0.430679 0.572535 O\n0.584950 0.930679 0.927466 O\n0.915050 0.430679 0.072534 O\n0.915050 0.930679 0.427466 O\n",
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"elements": [
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"density": 8.41001370284759,
"density_atomic": 0.06532509690438139,
"volume": 183.6966276156439,
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"formula_full": "Hg4 O8",
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{
"id": "jvasp-74580",
"created_at": "2022-09-04T14:35:50.654070Z",
"updated_at": "2022-09-04T14:35:50.654094Z",
"structure_string": "Be1 Nb1 Br2\n1.0\n4.795459 0.000000 -0.000000\n0.000000 4.795459 0.000000\n0.000000 0.000000 3.172253\nBe Nb Br\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
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"spacegroup": 123
},
{
"id": "jvasp-98175",
"created_at": "2022-09-04T14:35:50.653931Z",
"updated_at": "2022-09-04T14:35:50.653951Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.415412 0.001241 0.250216\n0.701924 5.949435 2.606828\n-0.030286 0.016003 6.506179\nCa Ni P O\n2 2 4 14\ndirect\n0.127343 0.738717 0.801606 Ca\n0.872656 0.261282 0.198396 Ca\n0.354331 0.898974 0.220189 Ni\n0.645668 0.101025 0.779813 Ni\n0.375469 0.362435 0.324215 P\n0.624530 0.637563 0.675787 P\n0.859757 0.766230 0.254791 P\n0.140242 0.233769 0.745211 P\n0.730494 0.796708 0.745224 O\n0.269504 0.203290 0.254778 O\n0.326419 0.049695 0.864525 O\n0.774220 0.598535 0.484677 O\n0.938843 0.618303 0.134772 O\n0.621247 0.397253 0.853530 O\n0.378751 0.602746 0.146471 O\n0.409098 0.744424 0.562006 O\n0.590901 0.255575 0.437995 O\n0.031162 0.886612 0.304539 O\n0.968836 0.113387 0.695463 O\n0.225779 0.401464 0.515324 O\n0.061156 0.381696 0.865230 O\n0.673580 0.950304 0.135477 O\n",
"nsites": 22,
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{
"id": "jvasp-92937",
"created_at": "2022-09-04T14:35:50.653431Z",
"updated_at": "2022-09-04T14:35:50.653454Z",
"structure_string": "Mg6 Ga1 Bi1\n1.0\n6.393597 -0.130471 0.000000\n-3.309789 5.732722 0.000000\n0.000000 0.000000 5.130765\nMg Ga Bi\n6 1 1\ndirect\n0.672127 0.334045 0.250000 Mg\n0.672127 0.838081 0.250000 Mg\n0.333585 0.183885 0.750001 Mg\n0.333585 0.649699 0.750001 Mg\n0.833720 0.166861 0.750001 Mg\n0.823826 0.661914 0.750001 Mg\n0.161907 0.330953 0.250000 Ga\n0.169125 0.834562 0.250000 Bi\n",
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{
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"created_at": "2022-09-04T14:35:50.651415Z",
"updated_at": "2022-09-04T14:35:50.651436Z",
"structure_string": "Mn4 Te4\n1.0\n0.000000 7.000130 0.035409\n4.041335 0.000000 0.000000\n0.000000 -2.200137 -6.713653\nMn Te\n4 4\ndirect\n0.789983 0.000000 0.505670 Mn\n0.625107 0.000000 0.104826 Mn\n0.374895 0.500001 0.895172 Mn\n0.210022 0.500001 0.494332 Mn\n0.984155 0.500001 0.751224 Te\n0.493286 0.000000 0.718897 Te\n0.015839 0.000000 0.248773 Te\n0.506713 0.500001 0.281104 Te\n",
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{
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"structure_string": "Mg6 Al1 Ga1\n1.0\n6.172841 -0.025162 0.000000\n-3.108212 5.333254 0.000000\n0.000000 0.000000 5.131996\nMg Al Ga\n6 1 1\ndirect\n0.165814 0.841956 0.250000 Mg\n0.658043 0.334186 0.250000 Mg\n0.665456 0.834544 0.250000 Mg\n0.334623 0.658324 0.750001 Mg\n0.841676 0.165377 0.750001 Mg\n0.834604 0.665396 0.750001 Mg\n0.161371 0.338629 0.250000 Al\n0.338412 0.161588 0.750001 Ga\n",
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