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{
"id": "jvasp-97607",
"created_at": "2022-09-04T14:35:45.383070Z",
"updated_at": "2022-09-04T14:35:45.383085Z",
"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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{
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"structure_string": "Ti1 Al6 Mo1\n1.0\n3.810622 0.000000 0.000000\n0.000000 3.810622 0.000000\n0.000000 -0.000000 8.489991\nTi Al Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n-0.000000 0.500000 0.251713 Al\n0.500000 0.000000 0.748287 Al\n0.500000 0.000000 0.251713 Al\n-0.000000 0.500000 0.748287 Al\n0.000000 0.000000 0.000000 Mo\n",
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"volume": 123.2818011406849,
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"formula_full": "Ti1 Al6 Mo1",
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"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-12606",
"created_at": "2022-09-04T14:36:47.601963Z",
"updated_at": "2022-09-04T14:36:47.601984Z",
"structure_string": "Mn2 Co2 O6\n1.0\n4.261651 0.019674 3.073076\n1.583417 3.956620 3.073076\n0.028920 0.019674 5.254011\nMn Co O\n2 2 6\ndirect\n0.849054 0.849049 0.849052 Mn\n0.150949 0.150947 0.150948 Mn\n0.654275 0.654274 0.654276 Co\n0.345725 0.345725 0.345726 Co\n0.749991 0.437477 0.062933 O\n0.437479 0.062931 0.749990 O\n0.062934 0.749990 0.437479 O\n0.250011 0.562520 0.937066 O\n0.937068 0.250009 0.562522 O\n0.562523 0.937066 0.250011 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Co-Mn-O",
"density": 6.114695374389019,
"density_atomic": 0.11374462116449222,
"volume": 87.91624516062576,
"volume_molar": 5.294440034479571,
"formula_full": "Mn2 Co2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-17605",
"created_at": "2022-09-04T14:38:20.202579Z",
"updated_at": "2022-09-04T14:38:20.202607Z",
"structure_string": "Np2 As2 Se2\n1.0\n3.982244 0.000000 0.000000\n0.000000 3.982244 0.000000\n-0.000000 0.000000 8.420898\nNp As Se\n2 2 2\ndirect\n0.499999 0.000000 0.724603 Np\n0.000000 0.499999 0.275397 Np\n0.499999 0.499999 0.000000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.499999 0.634177 Se\n0.499999 0.000000 0.365824 Se\n",
"nsites": 6,
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"elements": [
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"volume": 133.54085118402654,
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"spacegroup": 129
},
{
"id": "jvasp-115240",
"created_at": "2022-09-04T14:38:45.527418Z",
"updated_at": "2022-09-04T14:38:45.527432Z",
"structure_string": "Ti1 Mn1 O4\n1.0\n-1.877932 1.877932 4.699906\n1.877932 -1.877932 4.699906\n1.877932 1.877932 -4.699906\nTi Mn O\n1 1 4\ndirect\n0.749999 0.250000 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.962156 0.462158 0.499999 O\n0.798460 0.798460 0.000000 O\n0.537841 0.037842 0.499999 O\n0.201540 0.201540 0.000000 O\n",
"nsites": 6,
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"formula_full": "Ti1 Mn1 O4",
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"spacegroup": 119
},
{
"id": "jvasp-35217",
"created_at": "2022-09-04T14:37:30.127221Z",
"updated_at": "2022-09-04T14:37:30.127247Z",
"structure_string": "Ir1 O3\n1.0\n3.788858 -0.000000 -0.000000\n-0.000000 3.788858 0.000000\n0.000000 0.000000 3.788858\nIr O\n1 3\ndirect\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"formula_full": "Ir1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-9183",
"created_at": "2022-09-04T14:38:12.950375Z",
"updated_at": "2022-09-04T14:38:12.950399Z",
"structure_string": "Ba2 Y1 Mn3 O8\n1.0\n3.901557 0.000000 -0.000000\n-0.000000 3.901557 -0.000000\n0.000000 0.000000 11.631200\nBa Y Mn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.832503 Ba\n0.500000 0.500000 0.167491 Ba\n0.500000 0.500000 0.500002 Y\n0.000000 0.000000 0.657235 Mn\n0.000000 0.000000 -0.000003 Mn\n0.000000 0.000000 0.342765 Mn\n0.500000 0.000000 0.621471 O\n0.000000 0.500000 0.621471 O\n0.000000 0.500000 -0.000003 O\n0.000000 0.000000 0.826274 O\n0.500000 0.000000 0.378534 O\n0.000000 0.500000 0.378534 O\n0.000000 0.000000 0.173725 O\n0.500000 0.000000 -0.000003 O\n",
"nsites": 14,
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"elements": [
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"Y",
"Mn",
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],
"chemical_system": "Ba-Mn-O-Y",
"density": 6.155974970636097,
"density_atomic": 0.07907288780082859,
"volume": 177.05183646844495,
"volume_molar": 7.6159362930676915,
"formula_full": "Ba2 Y1 Mn3 O8",
"formula_reduced": "Ba2YMn3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-91798",
"created_at": "2022-09-04T14:36:00.485433Z",
"updated_at": "2022-09-04T14:36:00.485447Z",
"structure_string": "Sm2 Mn2 Si4\n1.0\n0.000000 -0.000000 -3.980032\n-4.030737 0.000000 0.000000\n2.015369 8.748316 -0.000000\nSm Mn Si\n2 2 4\ndirect\n0.750000 0.102079 0.204159 Sm\n0.250000 0.897921 0.795842 Sm\n0.750000 0.749739 0.499477 Mn\n0.250000 0.250261 0.500523 Mn\n0.750000 0.322150 0.644300 Si\n0.250000 0.677850 0.355701 Si\n0.750000 0.463332 0.926662 Si\n0.250000 0.536669 0.073338 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.187338639222119,
"density_atomic": 0.057002578225746114,
"volume": 140.34452912494183,
"volume_molar": 10.564681366078991,
"formula_full": "Sm2 Mn2 Si4",
"formula_reduced": "SmMnSi2",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-113046",
"created_at": "2022-09-04T14:38:46.073564Z",
"updated_at": "2022-09-04T14:38:46.073598Z",
"structure_string": "Zr4 Al4 Ir4\n1.0\n5.350003 -0.001094 0.000000\n-2.631311 4.658190 0.000000\n-0.000000 0.000000 8.236969\nZr Al Ir\n4 4 4\ndirect\n0.334664 0.665336 0.208360 Zr\n0.669997 0.330003 0.322843 Zr\n0.669997 0.330003 0.677157 Zr\n0.334664 0.665336 0.791640 Zr\n0.994350 0.005651 0.253501 Al\n0.994350 0.005651 0.746499 Al\n0.829234 0.653757 -0.000000 Al\n0.346243 0.170766 -0.000000 Al\n0.829678 0.170323 -0.000000 Ir\n0.168585 0.337710 0.500000 Ir\n0.662290 0.831415 0.500000 Ir\n0.166338 0.833662 0.500000 Ir\n",
"nsites": 12,
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"elements": [
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],
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"formula_full": "Zr4 Al4 Ir4",
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},
{
"id": "jvasp-55698",
"created_at": "2022-09-04T14:38:09.610275Z",
"updated_at": "2022-09-04T14:38:09.610285Z",
"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.908585 -0.055287 -0.811275\n-0.922805 5.836340 -0.811275\n-0.047682 -0.055287 5.963830\nMg Te H O\n1 1 12 9\ndirect\n0.002956 0.002956 0.002956 Mg\n0.553387 0.553387 0.553386 Te\n0.031900 0.538961 0.957487 H\n0.957488 0.031900 0.538961 H\n0.632312 0.737348 0.127370 H\n0.127371 0.632312 0.737348 H\n0.176003 0.814579 0.384308 H\n0.422779 0.283104 0.080128 H\n0.080128 0.422779 0.283104 H\n0.283105 0.080128 0.422779 H\n0.384309 0.176003 0.814579 H\n0.814580 0.384309 0.176003 H\n0.737349 0.127371 0.632312 H\n0.538961 0.957487 0.031899 H\n0.141813 0.965214 0.340112 O\n0.965215 0.340113 0.141813 O\n0.340114 0.141813 0.965214 O\n0.874730 0.050729 0.672354 O\n0.050729 0.672354 0.874728 O\n0.672355 0.874729 0.050728 O\n0.501508 0.239254 0.589752 O\n0.239254 0.589753 0.501507 O\n0.589753 0.501508 0.239254 O\n",
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{
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"created_at": "2022-09-04T14:37:37.019787Z",
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"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.907928 -0.055939 -0.811757\n-0.923354 5.835593 -0.811757\n-0.048245 -0.055939 5.963239\nMg Te H O\n1 1 12 9\ndirect\n0.002920 0.002920 0.002920 Mg\n0.553498 0.553497 0.553497 Te\n0.031877 0.538887 0.957494 H\n0.957494 0.031877 0.538887 H\n0.632232 0.737366 0.127389 H\n0.127389 0.632231 0.737366 H\n0.175994 0.814577 0.384352 H\n0.422807 0.283153 0.080178 H\n0.080178 0.422807 0.283153 H\n0.283153 0.080178 0.422807 H\n0.384352 0.175993 0.814577 H\n0.814578 0.384352 0.175993 H\n0.737366 0.127389 0.632231 H\n0.538888 0.957494 0.031877 H\n0.141822 0.965205 0.340101 O\n0.965206 0.340101 0.141821 O\n0.340101 0.141821 0.965206 O\n0.874680 0.050635 0.672253 O\n0.050634 0.672253 0.874680 O\n0.672254 0.874679 0.050634 O\n0.501580 0.239302 0.589791 O\n0.239303 0.589791 0.501580 O\n0.589792 0.501580 0.239302 O\n",
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{
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"created_at": "2022-09-04T14:36:34.534082Z",
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"structure_string": "Ta1 Co1 Sn2\n1.0\n-0.000001 3.370251 3.370250\n3.370249 0.000000 3.370249\n3.370251 3.370252 -0.000002\nTa Co Sn\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ta\n0.499999 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750001 0.749999 Sn\n",
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}
]
}