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{
"id": "jvasp-110507",
"created_at": "2022-09-04T14:38:39.466112Z",
"updated_at": "2022-09-04T14:38:39.466139Z",
"structure_string": "Pr4 Ge4 Ru2\n1.0\n5.370464 0.014499 2.817722\n3.588989 3.995153 2.817722\n-0.007876 -0.003525 10.730630\nPr Ge Ru\n4 4 2\ndirect\n0.004478 0.004478 0.326120 Pr\n0.995521 0.995522 0.673880 Pr\n0.815028 0.815029 0.107625 Pr\n0.184970 0.184972 0.892375 Pr\n0.657453 0.657454 0.430282 Ge\n0.342546 0.342547 0.569718 Ge\n0.504083 0.504083 0.128973 Ge\n0.495915 0.495918 0.871027 Ge\n0.722539 0.722541 0.623251 Ru\n0.277459 0.277460 0.376749 Ru\n",
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{
"id": "jvasp-118974",
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"updated_at": "2022-09-04T14:38:31.341493Z",
"structure_string": "Ca4 Fe2 Os2 O12\n1.0\n5.571793 0.000000 0.000000\n-0.000000 4.399933 3.082192\n-0.000000 -0.012842 9.363963\nCa Fe Os O\n4 2 2 12\ndirect\n0.442349 0.765272 0.749151 Ca\n0.057651 0.765272 0.249151 Ca\n0.557650 0.234728 0.250848 Ca\n0.942349 0.234728 0.750848 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 -0.000000 Os\n0.972181 0.347468 0.247371 O\n0.527818 0.347468 0.747371 O\n0.205690 0.256875 0.549556 O\n0.294310 0.256875 0.049556 O\n0.794310 0.743124 0.450443 O\n0.800720 0.154675 0.048202 O\n0.199279 0.845325 0.951798 O\n0.300720 0.845324 0.451798 O\n0.472181 0.652532 0.252629 O\n0.699279 0.154676 0.548201 O\n0.705690 0.743125 0.950443 O\n0.027818 0.652532 0.752629 O\n",
"nsites": 20,
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],
"chemical_system": "Ca-Fe-O-Os",
"density": 6.1024995365896295,
"density_atomic": 0.08703866970707627,
"volume": 229.7829236971207,
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"formula_full": "Ca4 Fe2 Os2 O12",
"formula_reduced": "Ca2FeOsO6",
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"spacegroup": 14
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{
"id": "jvasp-3342",
"created_at": "2022-09-04T14:35:49.919347Z",
"updated_at": "2022-09-04T14:35:49.919371Z",
"structure_string": "Ga2 Hg1 Te4\n1.0\n5.655916 -0.000000 -2.530076\n-1.131785 5.541520 -2.530076\n-0.075971 -0.093056 7.417031\nGa Hg Te\n2 1 4\ndirect\n0.500000 0.500000 -0.000001 Ga\n0.249999 0.750000 0.499999 Ga\n0.000000 0.000000 0.000000 Hg\n0.420656 0.388300 0.280227 Te\n0.611700 0.140428 0.719772 Te\n0.108072 0.579344 0.719772 Te\n0.859572 0.891927 0.280226 Te\n",
"nsites": 7,
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],
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"density": 6.145156545155476,
"density_atomic": 0.030460726502600174,
"volume": 229.80410527642763,
"volume_molar": 19.77018098857866,
"formula_full": "Ga2 Hg1 Te4",
"formula_reduced": "Ga2HgTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.1436686166666665,
"spacegroup": 82
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{
"id": "jvasp-46172",
"created_at": "2022-09-04T14:38:08.700537Z",
"updated_at": "2022-09-04T14:38:08.700560Z",
"structure_string": "Sr4 Li4 Ni2 O8\n1.0\n5.346437 0.002674 -0.041830\n-0.769044 5.436157 0.000131\n-0.997971 -2.444380 7.917359\nSr Li Ni O\n4 4 2 8\ndirect\n0.272653 0.782010 0.023117 Sr\n0.832710 0.845788 0.305236 Sr\n0.167291 0.154212 0.694764 Sr\n0.727349 0.217989 0.976883 Sr\n0.801478 0.377704 0.454426 Li\n0.413425 0.117257 0.412054 Li\n0.586576 0.882743 0.587946 Li\n0.198523 0.622296 0.545574 Li\n0.708839 0.608353 0.756125 Ni\n0.291162 0.391647 0.243875 Ni\n0.576496 0.189207 0.239301 O\n0.212267 0.297572 0.997894 O\n0.126665 0.269928 0.423860 O\n0.323850 0.757678 0.360925 O\n0.676152 0.242322 0.639075 O\n0.873337 0.730072 0.576140 O\n0.787735 0.702428 0.002106 O\n0.423506 0.810793 0.760699 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.505879917612073,
"density_atomic": 0.07832110530608075,
"volume": 229.82310999896606,
"volume_molar": 7.689039546192984,
"formula_full": "Sr4 Li4 Ni2 O8",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
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{
"id": "jvasp-23479",
"created_at": "2022-09-04T14:37:33.492188Z",
"updated_at": "2022-09-04T14:37:33.492202Z",
"structure_string": "Ca4 In2 Pd4\n1.0\n5.702086 0.000000 0.000000\n-2.851043 4.933885 -1.312895\n0.000000 -0.044616 8.181265\nCa In Pd\n4 2 4\ndirect\n0.201742 0.702031 0.350355 Ca\n0.499712 0.297968 0.149644 Ca\n0.798258 0.297968 0.649643 Ca\n0.500289 0.702030 0.850355 Ca\n0.837908 -0.000000 0.250000 In\n0.162092 -0.000001 0.749999 In\n0.996337 0.269129 0.002313 Pd\n0.727207 0.730869 0.497686 Pd\n0.003664 0.730869 0.997686 Pd\n0.272793 0.269129 0.502312 Pd\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.892894423782712,
"density_atomic": 0.04350983501805042,
"volume": 229.83309396258147,
"volume_molar": 13.840872431489718,
"formula_full": "Ca4 In2 Pd4",
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"spacegroup": 15
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{
"id": "jvasp-12888",
"created_at": "2022-09-04T14:38:34.059096Z",
"updated_at": "2022-09-04T14:38:34.059124Z",
"structure_string": "Li4 Bi4 O8\n1.0\n4.594341 -0.000022 -1.223144\n-0.376854 5.073923 -1.415454\n0.153696 0.001783 9.817943\nLi Bi O\n4 4 8\ndirect\n0.999260 0.249257 0.498514 Li\n0.500743 0.750744 0.501488 Li\n0.000742 0.750742 0.501486 Li\n0.499259 0.249255 0.498513 Li\n0.088564 0.333174 0.177188 Bi\n0.911437 0.666825 0.822813 Bi\n0.411438 0.155992 0.822812 Bi\n0.588563 0.844007 0.177188 Bi\n0.202539 0.453841 0.405081 O\n0.797463 0.546159 0.594920 O\n0.297464 0.048764 0.594921 O\n0.702538 0.951235 0.405080 O\n0.079694 0.915421 0.158922 O\n0.920308 0.084578 0.841079 O\n0.420304 0.756512 0.841078 O\n0.579697 0.243487 0.158923 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.164796031295078,
"density_atomic": 0.06961499745814845,
"volume": 229.83553234515267,
"volume_molar": 8.650637046450266,
"formula_full": "Li4 Bi4 O8",
"formula_reduced": "LiBiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 72
},
{
"id": "jvasp-3888",
"created_at": "2022-09-04T14:36:12.310896Z",
"updated_at": "2022-09-04T14:36:12.310921Z",
"structure_string": "K2 Ti1 Cl6\n1.0\n5.954463 -0.000000 3.437811\n1.984821 5.613921 3.437811\n0.000000 0.000000 6.875621\nK Ti Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ti\n0.241988 0.758012 0.758012 Cl\n0.241988 0.758012 0.241988 Cl\n0.758011 0.241988 0.758012 Cl\n0.758011 0.241988 0.241988 Cl\n0.758011 0.758012 0.241988 Cl\n0.241988 0.241988 0.758012 Cl\n",
"nsites": 9,
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"density_atomic": 0.039158106409688656,
"volume": 229.8374672625432,
"volume_molar": 15.379039775299189,
"formula_full": "K2 Ti1 Cl6",
"formula_reduced": "K2TiCl6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-33004",
"created_at": "2022-09-04T14:37:31.800923Z",
"updated_at": "2022-09-04T14:37:31.800942Z",
"structure_string": "H20 N4 O4\n1.0\n4.353886 0.000000 0.000000\n0.000000 5.641093 0.000000\n0.000000 0.000000 9.358971\nH N O\n20 4 4\ndirect\n0.741656 0.706045 0.330827 H\n0.257050 0.873294 0.907628 H\n0.959654 0.865951 0.132551 H\n0.582119 0.880620 0.129063 H\n0.453472 0.230409 0.019259 H\n0.258345 0.206046 0.169173 H\n0.540347 0.134048 0.632551 H\n0.917882 0.119380 0.629062 H\n0.241655 0.793954 0.669173 H\n0.046528 0.769591 0.519259 H\n0.242951 0.126706 0.407628 H\n0.757050 0.626705 0.092372 H\n0.082119 0.619380 0.870937 H\n0.417882 0.380620 0.370937 H\n0.742951 0.373294 0.592372 H\n0.040347 0.365951 0.367449 H\n0.546529 0.730408 0.480741 H\n0.953472 0.269591 0.980741 H\n0.459653 0.634048 0.867449 H\n0.758346 0.293954 0.830827 H\n0.763627 0.773498 0.157443 N\n0.736375 0.226502 0.657443 N\n0.263626 0.726501 0.842557 N\n0.236374 0.273498 0.342557 N\n0.232406 0.845846 0.563502 O\n0.732406 0.654153 0.436498 O\n0.767595 0.345846 0.936498 O\n0.267594 0.154154 0.063502 O\n",
"nsites": 28,
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],
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"formula_full": "H20 N4 O4",
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{
"id": "jvasp-86789",
"created_at": "2022-09-04T14:35:41.971272Z",
"updated_at": "2022-09-04T14:35:41.971291Z",
"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
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{
"id": "jvasp-86187",
"created_at": "2022-09-04T14:36:15.897780Z",
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"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n6.449459 0.055566 -1.842875\n-3.656885 5.312797 -1.842875\n-0.028905 -0.055566 6.707525\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500001 0.500001 0.000001 Sn\n0.000000 0.000000 0.000000 Hg\n0.444892 0.093253 0.000001 Se\n0.093253 0.444891 0.000001 Se\n0.555109 0.555109 0.648362 Se\n0.906749 0.906749 0.351640 Se\n",
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},
{
"id": "jvasp-9556",
"created_at": "2022-09-04T14:37:08.067073Z",
"updated_at": "2022-09-04T14:37:08.067110Z",
"structure_string": "Mg4 Sn4 O10\n1.0\n3.944622 0.000000 0.000000\n0.000000 5.564451 -0.000000\n0.000000 -0.000000 10.474199\nMg Sn O\n4 4 10\ndirect\n0.500000 0.135130 0.892016 Mg\n0.500000 0.864869 0.107985 Mg\n0.500000 0.635130 0.607985 Mg\n0.500000 0.364870 0.392016 Mg\n0.000000 0.156156 0.611237 Sn\n0.000000 0.843843 0.388763 Sn\n0.000000 0.343844 0.111237 Sn\n0.000000 0.656156 0.888763 Sn\n0.500000 0.266650 0.596613 O\n0.000000 0.791141 0.703028 O\n0.500000 0.766650 0.903387 O\n0.500000 0.233350 0.096613 O\n0.000000 0.500000 0.500000 O\n0.000000 0.708859 0.203028 O\n0.000000 0.208859 0.296972 O\n0.000000 0.000000 0.000000 O\n0.000000 0.291141 0.796972 O\n0.500000 0.733349 0.403387 O\n",
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"volume": 229.9050631713461,
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"formula_full": "Mg4 Sn4 O10",
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{
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"created_at": "2022-09-04T14:36:45.042300Z",
"updated_at": "2022-09-04T14:36:45.042319Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n5.634957 -0.000001 -2.583600\n-1.184568 5.509041 -2.583601\n-0.009103 -0.011267 7.417002\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.417941 0.387478 0.278525 Te\n0.108953 0.582058 0.721475 Te\n0.612523 0.139417 0.721475 Te\n0.860583 0.891047 0.278525 Te\n",
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],
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"volume": 229.91945858524224,
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"formula_full": "Cd1 Ga2 Te4",
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}
]
}