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{
"id": "jvasp-118900",
"created_at": "2022-09-04T14:38:30.269093Z",
"updated_at": "2022-09-04T14:38:30.269122Z",
"structure_string": "Li2 N2\n1.0\n2.606012 0.000000 0.000000\n0.000000 2.606012 0.000000\n-0.000000 0.000000 6.117965\nLi N\n2 2\ndirect\n0.000000 0.000000 0.257750 Li\n0.499999 0.499999 0.742251 Li\n0.000000 0.000000 0.951641 N\n0.499999 0.499999 0.048360 N\n",
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{
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"structure_string": "Si1 H1 O2\n1.0\n3.281430 0.000000 0.000000\n0.000000 3.281430 0.000000\n0.000000 -0.000000 3.454129\nSi H O\n1 1 2\ndirect\n0.500001 0.500001 0.537033 Si\n0.000000 0.000000 0.857542 H\n0.000000 0.000000 0.571809 O\n0.500001 0.500001 0.043617 O\n",
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{
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"updated_at": "2022-09-04T14:36:22.328558Z",
"structure_string": "Dy2 Si3 Ni1\n1.0\n4.018354 0.000000 0.000000\n-2.009177 3.479997 -0.000000\n0.000000 0.000000 7.966109\nDy Si Ni\n2 3 1\ndirect\n0.333332 0.666668 0.241874 Dy\n0.333332 0.666668 0.758126 Dy\n0.666666 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666666 0.333333 0.000000 Ni\n",
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"elements": [
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"volume": 111.3969519248214,
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{
"id": "jvasp-111927",
"created_at": "2022-09-04T14:38:42.570726Z",
"updated_at": "2022-09-04T14:38:42.570753Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.656917 0.000000 0.000000\n0.000000 5.318425 0.274083\n0.000000 0.137835 9.539309\nLi Si Ni O\n4 4 2 12\ndirect\n0.195900 0.670559 0.674598 Li\n0.708173 0.839120 0.517845 Li\n0.208172 0.160878 0.482155 Li\n0.695900 0.329439 0.325402 Li\n0.218730 0.134332 0.824587 Si\n0.715339 0.309601 0.656737 Si\n0.215339 0.690397 0.343263 Si\n0.718730 0.865666 0.175413 Si\n0.620390 0.618092 0.889107 Ni\n0.120390 0.381906 0.110893 Ni\n0.368331 0.850802 0.206325 O\n0.857567 0.728432 0.325953 O\n0.278750 0.394977 0.318976 O\n0.301326 0.802076 0.490095 O\n0.801326 0.197923 0.509905 O\n0.323352 0.328970 0.941501 O\n0.357566 0.271566 0.674047 O\n0.868331 0.149196 0.793675 O\n0.307847 0.842823 0.838203 O\n0.807847 0.157175 0.161797 O\n0.778750 0.605021 0.681023 O\n0.823353 0.671028 0.058499 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09318537069461078,
"volume": 236.0885602107964,
"volume_molar": 6.462538824614323,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-46775",
"created_at": "2022-09-04T14:38:08.516328Z",
"updated_at": "2022-09-04T14:38:08.516355Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09312131892632125,
"volume": 236.25094933853626,
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"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-44724",
"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
"nsites": 22,
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"elements": [
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"density": 2.941293898539939,
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"volume": 253.76192397660392,
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"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-38622",
"created_at": "2022-09-04T14:38:28.418569Z",
"updated_at": "2022-09-04T14:38:28.418588Z",
"structure_string": "Nd6 Zr2\n1.0\n3.547835 -6.145030 -0.000000\n3.547835 6.145030 -0.000000\n0.000000 -0.000000 5.729344\nNd Zr\n6 2\ndirect\n0.656978 0.828488 0.749999 Nd\n0.171510 0.343020 0.749999 Nd\n0.171510 0.828489 0.749999 Nd\n0.343020 0.171510 0.250000 Nd\n0.828488 0.656978 0.250000 Nd\n0.828489 0.171510 0.250000 Nd\n0.333332 0.666666 0.250000 Zr\n0.666666 0.333332 0.749999 Zr\n",
"nsites": 8,
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],
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"density_atomic": 0.03202341704323419,
"volume": 249.81718812827984,
"volume_molar": 18.805428389698776,
"formula_full": "Nd6 Zr2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-116595",
"created_at": "2022-09-04T14:38:43.287419Z",
"updated_at": "2022-09-04T14:38:43.287441Z",
"structure_string": "Rb1 Sc1 S2 O8\n1.0\n5.271416 0.000000 0.000000\n-2.635707 4.565181 0.000000\n0.000000 0.000000 7.773815\nRb Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.230022 S\n0.666667 0.333333 0.769979 S\n0.180449 0.361040 0.162211 O\n0.638960 0.819409 0.162211 O\n0.361040 0.180449 0.837789 O\n0.180590 0.819550 0.162211 O\n0.819410 0.638960 0.837789 O\n0.819551 0.180590 0.837789 O\n0.333333 0.666666 0.416816 O\n0.666667 0.333333 0.583185 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.863025301867331,
"density_atomic": 0.06414484401638236,
"volume": 187.07661050567435,
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"formula_full": "Rb1 Sc1 S2 O8",
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"formula_anonymous": "ABC2D8",
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},
{
"id": "jvasp-117453",
"created_at": "2022-09-04T14:38:39.384888Z",
"updated_at": "2022-09-04T14:38:39.384911Z",
"structure_string": "Li6 V2 Si2 O10\n1.0\n4.893086 0.010804 1.223578\n1.326068 5.439422 1.412830\n0.012683 0.027984 6.184203\nLi V Si O\n6 2 2 10\ndirect\n0.514542 0.240013 0.995013 Li\n0.310619 0.446841 0.397450 Li\n0.319758 0.948064 0.392904 Li\n0.680243 0.051934 0.607096 Li\n0.689382 0.553157 0.602550 Li\n0.485460 0.759985 0.004987 Li\n0.905400 0.352569 0.207532 V\n0.094601 0.647429 0.792468 V\n0.102294 0.146618 0.782598 Si\n0.897707 0.853380 0.217402 Si\n0.351186 0.329480 0.718911 O\n0.645629 0.121217 0.286084 O\n0.648816 0.670519 0.281089 O\n0.160628 0.044152 0.093710 O\n0.001019 0.756514 0.483079 O\n0.167801 0.584702 0.111651 O\n0.832200 0.415297 0.888349 O\n0.998983 0.243485 0.516921 O\n0.839373 0.955846 0.906290 O\n0.354372 0.878781 0.713915 O\n",
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"formula_full": "Li6 V2 Si2 O10",
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{
"id": "jvasp-80109",
"created_at": "2022-09-04T14:37:15.389610Z",
"updated_at": "2022-09-04T14:37:15.389633Z",
"structure_string": "Ga1 Fe1 Co2\n1.0\n-2.853066 -2.853066 0.000000\n-2.853066 0.000000 -2.853066\n-0.000000 -2.853066 -2.853066\nGa Fe Co\n1 1 2\ndirect\n0.500001 0.500001 0.500001 Ga\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Co\n0.750001 0.750001 0.750001 Co\n",
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{
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"created_at": "2022-09-04T14:36:01.214975Z",
"updated_at": "2022-09-04T14:36:01.215002Z",
"structure_string": "Ga1 Fe1 Co2\n1.0\n3.494385 0.000000 2.017483\n1.164795 3.294537 2.017483\n0.000000 0.000000 4.034968\nGa Fe Co\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Fe\n0.249999 0.250000 0.250000 Co\n0.749998 0.750001 0.750000 Co\n",
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},
{
"id": "jvasp-26193",
"created_at": "2022-09-04T14:38:35.967250Z",
"updated_at": "2022-09-04T14:38:35.967268Z",
"structure_string": "Na2 Pr4 Ru2 O12\n1.0\n0.000000 5.549948 -0.000771\n5.978335 0.000000 0.000000\n0.000000 -5.431450 -7.977821\nNa Pr Ru O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.772306 0.072512 0.252323 Pr\n0.227694 0.572511 0.247677 Pr\n0.227694 0.927487 0.747677 Pr\n0.772306 0.427488 0.752323 Pr\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.270277 0.280934 0.436525 O\n0.729724 0.780933 0.063475 O\n0.619651 0.043528 0.732252 O\n0.380349 0.543527 0.767748 O\n0.380349 0.956471 0.267748 O\n0.158561 0.825727 0.450057 O\n0.841439 0.174272 0.549943 O\n0.158561 0.674272 0.950057 O\n0.270277 0.219066 0.936525 O\n0.841439 0.325727 0.049943 O\n0.619651 0.456472 0.232252 O\n0.729724 0.719066 0.563475 O\n",
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"formula_full": "Na2 Pr4 Ru2 O12",
"formula_reduced": "NaPr2RuO6",
"formula_anonymous": "ABC2D6",
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}
]
}