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{
"id": "jvasp-119680",
"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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{
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"updated_at": "2022-09-04T14:38:40.248902Z",
"structure_string": "V4 Pb8 N12\n1.0\n6.231629 -0.003978 0.000000\n9.834747 5.080385 0.000000\n-0.000000 -0.000000 12.632525\nV Pb N\n4 8 12\ndirect\n0.000000 0.254061 0.837529 V\n0.000001 0.745938 0.162471 V\n0.000000 0.245939 0.337529 V\n0.000001 0.754060 0.662471 V\n0.000001 0.364800 0.075542 Pb\n0.000002 0.864800 0.424457 Pb\n0.000000 0.135199 0.575542 Pb\n0.000001 0.635199 0.924457 Pb\n0.000000 0.062027 0.130508 Pb\n0.000001 0.562026 0.369492 Pb\n0.000001 0.437973 0.630508 Pb\n0.000002 0.937972 0.869491 Pb\n0.500001 0.519944 0.250000 N\n0.000000 0.148875 0.949902 N\n0.000002 0.851124 0.050098 N\n0.000001 0.351125 0.449902 N\n0.000001 0.648874 0.550097 N\n0.000001 0.407903 0.884935 N\n0.000001 0.592096 0.115064 N\n0.000000 0.092097 0.384935 N\n0.000002 0.907902 0.615064 N\n0.500001 0.480054 0.750000 N\n0.500000 0.019945 0.250000 N\n0.500002 0.980054 0.750000 N\n",
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],
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"density_atomic": 0.05993582856897474,
"volume": 400.42826758256234,
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"formula_full": "V4 Pb8 N12",
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"spacegroup": 64
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{
"id": "jvasp-111991",
"created_at": "2022-09-04T14:38:40.991217Z",
"updated_at": "2022-09-04T14:38:40.991245Z",
"structure_string": "Co4 Sb2 O12\n1.0\n5.131663 -0.006904 -0.000010\n-2.583349 4.433996 -0.000010\n-0.000020 -0.000034 8.889887\nCo Sb O\n4 2 12\ndirect\n0.833221 0.166780 0.500000 Co\n0.333225 0.666784 0.000000 Co\n0.666783 0.333226 0.000000 Co\n0.166779 0.833223 0.500000 Co\n0.500000 0.500001 0.500000 Sb\n0.000006 0.000006 0.000000 Sb\n0.851944 0.500619 0.393417 O\n0.499382 0.148057 0.606583 O\n0.148056 0.499383 0.606583 O\n0.000625 0.351951 0.106583 O\n0.648059 0.999387 0.893417 O\n0.146932 0.146932 0.391608 O\n0.500618 0.851945 0.393417 O\n0.999385 0.648060 0.893417 O\n0.853069 0.853071 0.608392 O\n0.646938 0.646939 0.108392 O\n0.353071 0.353072 0.891609 O\n0.351951 0.000625 0.106583 O\n",
"nsites": 18,
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"elements": [
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"volume": 202.11991764506453,
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"formula_full": "Co4 Sb2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 64
},
{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:38:42.917418Z",
"updated_at": "2022-09-04T14:38:42.917446Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.895227 -0.001046 0.000000\n-2.336056 4.301871 0.000000\n0.000000 0.000000 9.763040\nLi Co Ni O\n4 2 4 12\ndirect\n0.143753 0.642398 0.249046 Li\n0.357601 0.856246 0.750954 Li\n0.643754 0.142397 0.250954 Li\n0.857602 0.356245 0.749046 Li\n0.997785 0.002214 0.000000 Co\n0.497784 0.502214 0.500000 Co\n0.334764 0.665235 0.000000 Ni\n0.834765 0.165234 0.500000 Ni\n0.162919 0.837080 0.500000 Ni\n0.662919 0.337080 0.000000 Ni\n0.330446 -0.003991 0.102356 O\n0.003990 0.669554 0.897644 O\n0.683150 0.024040 0.892352 O\n0.475959 0.816849 0.392352 O\n0.183149 0.524040 0.607648 O\n0.170215 0.173808 0.401559 O\n0.975959 0.316849 0.107648 O\n0.670214 0.673808 0.098441 O\n0.326191 0.329785 0.901559 O\n0.503991 0.169553 0.602356 O\n0.826191 0.829784 0.598441 O\n0.830446 0.496008 0.397644 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.10701823628273707,
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"formula_full": "Li4 Co2 Ni4 O12",
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{
"id": "jvasp-116526",
"created_at": "2022-09-04T14:38:43.709393Z",
"updated_at": "2022-09-04T14:38:43.709423Z",
"structure_string": "Ba8 O16\n1.0\n7.766578 0.000000 0.000000\n-0.000000 6.879864 3.975939\n-0.000000 0.088624 8.190429\nBa O\n8 16\ndirect\n0.143604 0.498443 0.686071 Ba\n0.356396 0.498443 0.186070 Ba\n0.856396 0.501556 0.313930 Ba\n0.643604 0.501556 0.813931 Ba\n0.002242 0.958521 0.770532 Ba\n0.497758 0.958521 0.270532 Ba\n0.997759 0.041478 0.229469 Ba\n0.502242 0.041478 0.729469 Ba\n0.792079 0.736445 0.461065 O\n0.707921 0.736445 0.961065 O\n0.390252 0.776151 0.624265 O\n0.109748 0.776151 0.124264 O\n0.609748 0.223848 0.375736 O\n0.890252 0.223848 0.875737 O\n0.298016 0.731936 0.805227 O\n0.390226 0.224162 0.901510 O\n0.701984 0.268063 0.194774 O\n0.798016 0.268063 0.694774 O\n0.292079 0.263554 0.038936 O\n0.109775 0.224162 0.401510 O\n0.609775 0.775837 0.098491 O\n0.890226 0.775837 0.598491 O\n0.201984 0.731936 0.305227 O\n0.207921 0.263554 0.538936 O\n",
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{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
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"formula_full": "Li12 Cu4 N8",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-116835",
"created_at": "2022-09-04T14:38:43.501061Z",
"updated_at": "2022-09-04T14:38:43.501088Z",
"structure_string": "Na8 Co4 O12\n1.0\n5.790832 -0.076291 0.000000\n-3.258964 4.787349 0.000000\n-0.000000 -0.000000 11.243815\nNa Co O\n8 4 12\ndirect\n0.956907 0.043093 0.145954 Na\n0.632998 0.367003 0.074036 Na\n0.867002 0.132998 0.574036 Na\n0.543093 0.456908 0.645953 Na\n0.456908 0.543093 0.354046 Na\n0.132998 0.867003 0.425963 Na\n0.043093 0.956908 0.854046 Na\n0.367003 0.632998 0.925963 Na\n0.252455 0.747545 0.157121 Co\n0.247546 0.752455 0.657121 Co\n0.752455 0.247545 0.342879 Co\n0.747545 0.252455 0.842878 Co\n0.342458 0.657542 0.530447 O\n0.450946 0.049054 0.250000 O\n0.657542 0.342458 0.469552 O\n0.921811 0.078189 0.357066 O\n0.842458 0.157542 0.969552 O\n0.578189 0.421812 0.857066 O\n0.950946 0.549055 0.250000 O\n0.049055 0.450946 0.750000 O\n0.157543 0.842458 0.030447 O\n0.078189 0.921812 0.642934 O\n0.421812 0.578189 0.142934 O\n0.549055 0.950946 0.750000 O\n",
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"spacegroup": 64
},
{
"id": "jvasp-112789",
"created_at": "2022-09-04T14:38:43.747565Z",
"updated_at": "2022-09-04T14:38:43.747593Z",
"structure_string": "Bi4 Mo2 O12\n1.0\n8.719606 0.024464 0.000000\n-7.064279 5.111563 0.000000\n-0.000000 -0.000000 5.434711\nBi Mo O\n4 2 12\ndirect\n0.171689 0.828310 0.518936 Bi\n0.828310 0.171689 0.481064 Bi\n0.328310 0.671689 0.018936 Bi\n0.671689 0.328310 0.981064 Bi\n0.000000 0.000000 0.000000 Mo\n0.500000 0.499999 0.500000 Mo\n0.110951 0.889048 0.925962 O\n0.268822 0.231178 0.250000 O\n0.231178 0.268822 0.750000 O\n0.389048 0.610951 0.425962 O\n0.731178 0.768821 0.750000 O\n0.998077 0.501922 0.250000 O\n0.768821 0.731177 0.250000 O\n0.501922 0.998076 0.750000 O\n0.610951 0.389048 0.574038 O\n0.889048 0.110951 0.074038 O\n0.001922 0.498077 0.750000 O\n0.498077 0.001922 0.250000 O\n",
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"formula_full": "Bi4 Mo2 O12",
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"spacegroup": 64
},
{
"id": "jvasp-116624",
"created_at": "2022-09-04T14:38:43.916414Z",
"updated_at": "2022-09-04T14:38:43.916446Z",
"structure_string": "Er10 Ge4 Sb4\n1.0\n8.438319 0.010583 0.000000\n-4.810483 6.932863 0.000000\n-0.000000 -0.000000 7.857602\nEr Ge Sb\n10 4 4\ndirect\n0.035299 0.287948 0.338750 Er\n0.500000 0.500000 0.500000 Er\n0.287948 0.035299 0.338750 Er\n0.712052 0.964700 0.661250 Er\n0.212052 0.464701 0.838750 Er\n0.000000 0.000000 0.000000 Er\n0.787948 0.535298 0.161250 Er\n0.464701 0.212051 0.838750 Er\n0.964701 0.712051 0.661250 Er\n0.535299 0.787948 0.161250 Er\n0.357163 0.357163 0.141769 Ge\n0.642837 0.642836 0.858230 Ge\n0.142837 0.142837 0.641769 Ge\n0.857163 0.857162 0.358230 Ge\n0.704556 0.295444 0.500000 Sb\n0.795444 0.204555 -0.000000 Sb\n0.204556 0.795444 -0.000000 Sb\n0.295444 0.704555 0.500000 Sb\n",
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"volume": 460.08317552227646,
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{
"id": "jvasp-119339",
"created_at": "2022-09-04T14:38:44.277762Z",
"updated_at": "2022-09-04T14:38:44.277788Z",
"structure_string": "Li4 V4 Sn2 O12\n1.0\n4.572360 0.000173 -2.564418\n0.001119 10.072924 0.000697\n0.023369 0.000128 5.242347\nLi V Sn O\n4 4 2 12\ndirect\n0.646334 0.750013 0.146143 Li\n0.853839 0.249988 0.353684 Li\n0.146139 0.750018 0.646350 Li\n0.353662 0.249984 0.853850 Li\n0.343126 -0.000001 0.656884 V\n0.156885 0.499998 0.843111 V\n0.843176 0.499997 0.156820 V\n0.656825 -0.000001 0.343183 V\n0.999971 0.000002 0.000025 Sn\n0.500025 0.500001 0.499965 Sn\n0.157998 0.391995 0.510650 O\n0.989352 0.891994 0.342116 O\n0.842051 0.608007 0.489287 O\n0.510708 0.391993 0.157946 O\n0.342065 0.891994 0.989409 O\n0.165706 0.606523 0.165631 O\n0.834361 0.393476 0.834285 O\n0.665744 0.893472 0.665807 O\n0.334206 0.106527 0.334269 O\n0.489345 0.608005 0.842000 O\n0.657889 0.108005 0.010655 O\n0.010598 0.108004 0.657940 O\n",
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{
"id": "jvasp-117049",
"created_at": "2022-09-04T14:38:45.097851Z",
"updated_at": "2022-09-04T14:38:45.097883Z",
"structure_string": "Ba4 Sn4 N8\n1.0\n7.177428 -0.016050 0.000000\n11.681747 5.572048 0.000000\n-0.000000 -0.000000 7.945498\nBa Sn N\n4 4 8\ndirect\n-0.000000 0.178900 0.581787 Ba\n-0.000000 0.821101 0.418214 Ba\n-0.000000 0.321100 0.081787 Ba\n-0.000000 0.678900 0.918214 Ba\n-0.000000 0.437300 0.653218 Sn\n-0.000000 0.562700 0.346782 Sn\n-0.000000 0.062700 0.153218 Sn\n-0.000000 0.937300 0.846782 Sn\n-0.000000 0.098604 0.890462 N\n-0.000000 0.901396 0.109538 N\n-0.000000 0.401396 0.390462 N\n-0.000000 0.598604 0.609538 N\n0.500000 0.598731 0.750000 N\n0.500000 0.901270 0.250000 N\n0.500000 0.401269 0.250000 N\n0.500000 0.098731 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"N"
],
"chemical_system": "Ba-N-Sn",
"density": 5.909740468176795,
"density_atomic": 0.05011686512918533,
"volume": 319.253807251453,
"volume_molar": 12.016196033963492,
"formula_full": "Ba4 Sn4 N8",
"formula_reduced": "BaSnN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5258385425,
"spacegroup": 64
}
]
}