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{
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{
"id": "jvasp-96069",
"created_at": "2022-09-04T14:35:56.048133Z",
"updated_at": "2022-09-04T14:35:56.048157Z",
"structure_string": "Ba4 Pt8 S12\n1.0\n6.830992 0.000000 0.000000\n0.000000 6.830992 0.000000\n0.000000 0.000000 12.443571\nBa Pt S\n4 8 12\ndirect\n0.325283 0.325283 0.500000 Ba\n0.825283 0.174717 0.250000 Ba\n0.174717 0.825283 0.750000 Ba\n0.674717 0.674717 0.000000 Ba\n0.250215 0.992612 0.124744 Pt\n0.492612 0.249785 0.874744 Pt\n0.750215 0.507388 0.625256 Pt\n0.249785 0.492612 0.125256 Pt\n0.007388 0.749785 0.375256 Pt\n0.992612 0.250215 0.875256 Pt\n0.749785 0.007388 0.624744 Pt\n0.507388 0.750215 0.374744 Pt\n0.257132 0.840068 0.496467 S\n0.743517 0.256483 0.750000 S\n0.756483 0.756483 0.500000 S\n0.243517 0.243517 0.000000 S\n0.757132 0.659932 0.253533 S\n0.242868 0.340068 0.753533 S\n0.659932 0.757132 0.746467 S\n0.340068 0.242868 0.246467 S\n0.840068 0.257132 0.503533 S\n0.742868 0.159932 0.996467 S\n0.256483 0.743517 0.250000 S\n0.159932 0.742868 0.003533 S\n",
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{
"id": "jvasp-70243",
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"updated_at": "2022-09-04T14:35:56.043161Z",
"structure_string": "Be1 Tc1 Ir1\n1.0\n1.357194 -2.350728 -0.000000\n1.357194 2.350728 0.000000\n-0.000000 0.000000 6.076456\nBe Tc Ir\n1 1 1\ndirect\n0.000000 -0.000000 0.993103 Be\n0.666666 0.333331 0.322154 Tc\n0.333331 0.666666 0.684745 Ir\n",
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"volume": 38.77257676451403,
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"formula_full": "Be1 Tc1 Ir1",
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"spacegroup": 156
},
{
"id": "jvasp-88927",
"created_at": "2022-09-04T14:35:56.042545Z",
"updated_at": "2022-09-04T14:35:56.042571Z",
"structure_string": "K2 Hg3 Ge2 S8\n1.0\n6.412299 0.101927 0.351317\n0.957603 6.341212 0.351317\n-0.060631 -0.053006 9.743263\nK Hg Ge S\n2 3 2 8\ndirect\n0.614408 0.933878 0.237751 K\n0.066122 0.385592 0.762249 K\n0.481000 0.519000 0.000000 Hg\n0.162940 0.837060 0.500000 Hg\n0.650718 0.349281 0.500000 Hg\n0.572493 0.897208 0.733818 Ge\n0.102791 0.427507 0.266182 Ge\n0.246449 0.277193 0.069098 S\n0.722807 0.753551 0.930902 S\n0.229900 0.853477 0.746563 S\n0.146523 0.770099 0.253438 S\n0.760079 0.389701 0.256327 S\n0.236519 0.267040 0.453995 S\n0.732959 0.763481 0.546006 S\n0.610299 0.239921 0.743674 S\n",
"nsites": 15,
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"elements": [
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"S"
],
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"density": 4.542326721405761,
"density_atomic": 0.03793035979803953,
"volume": 395.4615795860521,
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"formula_full": "K2 Hg3 Ge2 S8",
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"formula_anonymous": "A2B2C3D8",
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"spacegroup": 5
},
{
"id": "jvasp-91758",
"created_at": "2022-09-04T14:35:56.041987Z",
"updated_at": "2022-09-04T14:35:56.042010Z",
"structure_string": "Pd6 N2\n1.0\n-4.575153 -0.000000 2.363435\n-2.898029 4.256675 -0.000000\n-4.570336 0.003279 -3.237265\nPd N\n6 2\ndirect\n0.915578 0.250000 0.249999 Pd\n0.584423 0.915579 0.249999 Pd\n0.250000 0.584423 0.249999 Pd\n0.084423 0.750001 0.749999 Pd\n0.415579 0.084423 0.749999 Pd\n0.750001 0.415578 0.749999 Pd\n0.500001 0.500001 0.499999 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"density": 10.15395092330883,
"density_atomic": 0.07339289734189389,
"volume": 109.0023733867973,
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"formula_full": "Pd6 N2",
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},
{
"id": "jvasp-88797",
"created_at": "2022-09-04T14:35:56.037196Z",
"updated_at": "2022-09-04T14:35:56.037222Z",
"structure_string": "Si4 Pb8 Se16\n1.0\n7.170023 0.000000 0.000000\n0.000000 8.102560 -2.692274\n0.000000 0.101883 13.914315\nSi Pb Se\n4 8 16\ndirect\n0.263070 0.442475 0.642706 Si\n0.763070 0.057524 0.857294 Si\n0.736930 0.557524 0.357294 Si\n0.236930 0.942475 0.142706 Si\n0.845994 0.683746 0.626502 Pb\n0.345995 0.816254 0.873499 Pb\n0.143758 0.809012 0.365133 Pb\n0.643757 0.690988 0.134867 Pb\n0.856242 0.190988 0.634867 Pb\n0.356242 0.309011 0.865133 Pb\n0.654005 0.183746 0.126501 Pb\n0.154005 0.316254 0.373499 Pb\n0.467272 0.515675 0.264323 Se\n0.529064 0.005351 0.737630 Se\n0.532728 0.484324 0.735678 Se\n0.032728 0.015675 0.764323 Se\n0.260836 0.671096 0.043114 Se\n0.760836 0.828904 0.456887 Se\n0.739164 0.328904 0.956887 Se\n0.239164 0.171096 0.543114 Se\n0.970935 0.505351 0.237630 Se\n0.470935 0.994649 0.262371 Se\n0.257794 0.126704 0.052438 Se\n0.757794 0.373296 0.447562 Se\n0.742206 0.873296 0.947562 Se\n0.242206 0.626703 0.552439 Se\n0.029065 0.494649 0.762371 Se\n0.967272 0.984324 0.235678 Se\n",
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"elements": [
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],
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"density": 6.215910762799742,
"density_atomic": 0.034553978080231466,
"volume": 810.3263808001014,
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"formula_full": "Si4 Pb8 Se16",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-72466",
"created_at": "2022-09-04T14:35:56.033730Z",
"updated_at": "2022-09-04T14:35:56.033751Z",
"structure_string": "Be1 Ge2 Os1\n1.0\n-1.980932 1.980932 3.584275\n1.980932 -1.980932 3.584275\n1.980932 1.980932 -3.584275\nBe Ge Os\n1 2 1\ndirect\n0.750000 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Ge\n0.500001 0.500001 0.000000 Ge\n0.250000 0.750000 0.499999 Os\n",
"nsites": 4,
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"formula_full": "Be1 Ge2 Os1",
"formula_reduced": "BeGe2Os",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.4572407499999995,
"spacegroup": 139
},
{
"id": "jvasp-1402",
"created_at": "2022-09-04T14:35:56.032425Z",
"updated_at": "2022-09-04T14:35:56.032449Z",
"structure_string": "Sm1 Mg1\n1.0\n3.815365 0.000000 0.000000\n0.000000 3.815365 0.000000\n0.000000 0.000000 3.815365\nSm Mg\n1 1\ndirect\n0.499999 0.499999 0.499999 Sm\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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"density": 5.222118365973094,
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"volume": 55.54030677618375,
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"formula_full": "Sm1 Mg1",
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"spacegroup": 221
},
{
"id": "jvasp-64008",
"created_at": "2022-09-04T14:35:56.029870Z",
"updated_at": "2022-09-04T14:35:56.029895Z",
"structure_string": "Ba4 Co1 Sn1\n1.0\n-0.000000 4.925049 4.925049\n4.925049 0.000000 4.925049\n4.925049 4.925049 -0.000000\nBa Co Sn\n4 1 1\ndirect\n0.123860 0.625380 0.625380 Ba\n0.625380 0.625380 0.625380 Ba\n0.625380 0.123860 0.625380 Ba\n0.625380 0.625380 0.123860 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ba4 Co1 Sn1",
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"spacegroup": 216
},
{
"id": "jvasp-48338",
"created_at": "2022-09-04T14:35:56.026218Z",
"updated_at": "2022-09-04T14:35:56.026251Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
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"formula_full": "Li2 Mn4 O5 F3",
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{
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"created_at": "2022-09-04T14:35:56.025684Z",
"updated_at": "2022-09-04T14:35:56.025694Z",
"structure_string": "Sm2 Co2 As2 O2\n1.0\n3.976241 -0.000000 0.000000\n0.000000 3.976241 0.000000\n0.000000 -0.000000 8.177328\nSm Co As O\n2 2 2 2\ndirect\n0.750000 0.750000 0.857499 Sm\n0.250000 0.250000 0.142501 Sm\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.750000 0.750000 0.350517 As\n0.250000 0.250000 0.649483 As\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:56.025266Z",
"updated_at": "2022-09-04T14:35:56.025296Z",
"structure_string": "Ti1 Mn1 O4\n1.0\n5.401709 0.243803 0.000000\n2.583268 4.750224 0.000000\n-3.992489 -2.497014 2.657604\nTi Mn O\n1 1 4\ndirect\n0.750000 0.249999 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.537900 0.037900 0.499999 O\n0.201271 0.201270 -0.000000 O\n0.962100 0.462099 0.499999 O\n0.798731 0.798728 -0.000000 O\n",
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{
"id": "jvasp-98900",
"created_at": "2022-09-04T14:35:56.019558Z",
"updated_at": "2022-09-04T14:35:56.019576Z",
"structure_string": "Ba2 Ca2 C4 O12\n1.0\n5.290947 0.000000 0.000000\n0.000000 6.301595 -1.853417\n0.000000 -0.059314 8.060310\nBa Ca C O\n2 2 4 12\ndirect\n0.224699 0.290841 0.150749 Ba\n0.724699 0.709159 0.849250 Ba\n0.724693 0.804544 0.376824 Ca\n0.224693 0.195456 0.623175 Ca\n0.224678 0.746289 0.612878 C\n0.224722 0.752395 0.100400 C\n0.724722 0.247605 0.899600 C\n0.724678 0.253711 0.387121 C\n0.435436 0.848584 0.606344 O\n0.513917 0.151414 0.393638 O\n0.013917 0.848586 0.606361 O\n0.224716 0.859391 0.989075 O\n0.436825 0.692287 0.153716 O\n0.936825 0.307713 0.846283 O\n0.012633 0.692317 0.153752 O\n0.512633 0.307683 0.846247 O\n0.724683 0.440178 0.368349 O\n0.224683 0.559822 0.631651 O\n0.935436 0.151416 0.393655 O\n0.724716 0.140609 0.010925 O\n",
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"volume": 268.1604087051392,
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"formula_full": "Ba2 Ca2 C4 O12",
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"spacegroup": 11
}
]
}