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{
"id": "jvasp-42241",
"created_at": "2022-09-04T14:35:51.209902Z",
"updated_at": "2022-09-04T14:35:51.209928Z",
"structure_string": "Li3 Mn2 Cr2 O8\n1.0\n5.737443 0.028040 -0.021579\n-0.013921 5.797703 -0.087115\n-2.844653 -2.913687 4.128112\nLi Mn Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.499999 Mn\n-0.000000 0.499999 -0.000001 Cr\n0.500000 0.499999 0.499999 Cr\n0.780081 0.260761 0.019326 O\n0.765664 0.277959 0.518465 O\n0.234352 0.252802 0.012313 O\n0.758082 0.744343 0.513741 O\n0.241917 0.255655 0.486257 O\n0.765647 0.747196 0.987685 O\n0.234335 0.722039 0.481533 O\n0.219918 0.739237 0.980672 O\n",
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{
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"structure_string": "Na2 P2 N4\n1.0\n4.315191 -0.010883 -2.473933\n-2.864108 4.066637 -0.026183\n-0.007666 0.010883 4.974049\nNa P N\n2 2 4\ndirect\n-0.000001 0.500000 0.500000 Na\n0.499999 0.250000 0.750000 Na\n0.500000 0.750001 0.250001 P\n0.000000 0.000000 0.000000 P\n0.623526 0.875001 -0.001474 N\n0.876474 0.001475 0.625000 N\n0.376474 0.375000 0.251475 N\n0.123525 0.748526 0.125000 N\n",
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{
"id": "jvasp-61681",
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"updated_at": "2022-09-04T14:35:51.202154Z",
"structure_string": "Sr22 Al8 Sn6\n1.0\n0.000000 8.653872 8.653872\n8.653872 -0.000000 8.653872\n8.653872 8.653872 -0.000000\nSr Al Sn\n22 8 6\ndirect\n0.128749 0.128749 0.128749 Sr\n0.871250 0.871250 0.871250 Sr\n0.386247 0.871250 0.871250 Sr\n0.871250 0.386247 0.871250 Sr\n0.871250 0.871250 0.386247 Sr\n0.166346 0.500000 0.833653 Sr\n0.500000 0.833653 0.500000 Sr\n0.128749 0.128749 0.613753 Sr\n0.500000 0.166346 0.500000 Sr\n0.166346 0.833653 0.500000 Sr\n0.500000 0.500000 0.166346 Sr\n0.500000 0.500000 0.833653 Sr\n0.833653 0.166346 0.500000 Sr\n0.166346 0.500000 0.500000 Sr\n0.500000 0.166346 0.833653 Sr\n0.833653 0.500000 0.166346 Sr\n0.128749 0.613753 0.128749 Sr\n0.833653 0.500000 0.500000 Sr\n0.613753 0.128749 0.128749 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.833653 0.166346 Sr\n0.305945 0.305945 0.305945 Al\n0.305945 0.082165 0.305945 Al\n0.305945 0.305945 0.082165 Al\n0.694055 0.694055 0.694055 Al\n0.917835 0.694055 0.694055 Al\n0.694055 0.917835 0.694055 Al\n0.082165 0.305945 0.305945 Al\n0.694055 0.694055 0.917835 Al\n0.216810 0.783190 0.216810 Sn\n0.783190 0.783190 0.216810 Sn\n0.216810 0.216810 0.783190 Sn\n0.783190 0.216810 0.216810 Sn\n0.216810 0.783190 0.783190 Sn\n0.783190 0.216810 0.783190 Sn\n",
"nsites": 36,
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"elements": [
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"Al",
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"volume": 1296.1683045408306,
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"formula_full": "Sr22 Al8 Sn6",
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"formula_anonymous": "A3B4C11",
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{
"id": "jvasp-16223",
"created_at": "2022-09-04T14:35:51.197620Z",
"updated_at": "2022-09-04T14:35:51.197631Z",
"structure_string": "Pr4 Si4\n1.0\n3.984458 -0.000000 0.000000\n0.000000 5.985362 0.000000\n0.000000 0.000000 8.352618\nPr Si\n4 4\ndirect\n0.250000 0.386536 0.679383 Pr\n0.750000 0.613464 0.320617 Pr\n0.750000 0.886536 0.820617 Pr\n0.250000 0.113464 0.179383 Pr\n0.250000 0.878043 0.535294 Si\n0.750000 0.121957 0.464707 Si\n0.750000 0.378043 0.964707 Si\n0.250000 0.621957 0.035294 Si\n",
"nsites": 8,
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"elements": [
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"density": 5.63502561912175,
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"formula_full": "Pr4 Si4",
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{
"id": "jvasp-68627",
"created_at": "2022-09-04T14:35:51.193192Z",
"updated_at": "2022-09-04T14:35:51.193218Z",
"structure_string": "Be1 V1 Mo1\n1.0\n1.333595 -2.309855 0.000000\n1.333595 2.309855 -0.000000\n0.000000 0.000000 6.512108\nBe V Mo\n1 1 1\ndirect\n0.000000 0.000000 0.995599 Be\n0.666665 0.333332 0.685934 V\n0.333332 0.666665 0.318468 Mo\n",
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"V",
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{
"id": "jvasp-98983",
"created_at": "2022-09-04T14:35:51.190264Z",
"updated_at": "2022-09-04T14:35:51.190290Z",
"structure_string": "Tb8 Si4 Se4 O16\n1.0\n6.061404 0.000000 0.000000\n0.000000 6.982388 0.000000\n0.000000 0.000000 10.848455\nTb Si Se O\n8 4 4 16\ndirect\n0.131841 0.028470 0.250000 Tb\n0.868159 0.528470 0.250000 Tb\n0.868159 0.971530 0.750000 Tb\n0.607384 0.250000 0.000000 Tb\n0.607384 0.250000 0.500000 Tb\n0.392616 0.750000 0.000000 Tb\n0.392616 0.750000 0.500000 Tb\n0.131841 0.471530 0.750000 Tb\n0.111873 0.250000 0.500000 Si\n0.888127 0.750000 0.500000 Si\n0.888127 0.750000 0.000000 Si\n0.111873 0.250000 0.000000 Si\n0.422628 0.377035 0.250000 Se\n0.422628 0.122965 0.750000 Se\n0.577371 0.877036 0.250000 Se\n0.577371 0.622965 0.750000 Se\n0.275195 0.068829 0.467799 O\n0.945268 0.259463 0.379383 O\n0.945268 0.240537 0.620618 O\n0.945268 0.240537 0.879383 O\n0.945268 0.259463 0.120617 O\n0.054732 0.759463 0.120617 O\n0.054732 0.759463 0.379383 O\n0.275195 0.068829 0.032201 O\n0.275195 0.431171 0.967799 O\n0.724804 0.568830 0.467799 O\n0.724804 0.931171 0.532201 O\n0.724804 0.931171 0.967799 O\n0.724804 0.568830 0.032201 O\n0.275195 0.431171 0.532201 O\n0.054732 0.740537 0.879383 O\n0.054732 0.740537 0.620618 O\n",
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"density_atomic": 0.06969552229926913,
"volume": 459.13996974717514,
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"formula_full": "Tb8 Si4 Se4 O16",
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{
"id": "jvasp-71161",
"created_at": "2022-09-04T14:35:51.188486Z",
"updated_at": "2022-09-04T14:35:51.188510Z",
"structure_string": "Zr2 Be1 Cl1\n1.0\n3.125401 -0.000000 -0.000000\n0.000000 3.125401 0.000000\n0.000000 0.000000 8.850562\nZr Be Cl\n2 1 1\ndirect\n0.000000 0.000000 0.989428 Zr\n0.500000 0.500000 0.266250 Zr\n0.000000 0.000000 0.439360 Be\n0.500000 0.500000 0.804961 Cl\n",
"nsites": 4,
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"elements": [
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],
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},
{
"id": "jvasp-66949",
"created_at": "2022-09-04T14:35:51.188350Z",
"updated_at": "2022-09-04T14:35:51.188375Z",
"structure_string": "Y1 Be1 Pb1\n1.0\n2.116878 -3.666539 0.000000\n2.116878 3.666539 -0.000000\n0.000000 -0.000000 4.213019\nY Be Pb\n1 1 1\ndirect\n0.333334 0.666668 0.666665 Y\n0.000000 0.000000 0.166602 Be\n0.666668 0.333334 0.166734 Pb\n",
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},
{
"id": "jvasp-88546",
"created_at": "2022-09-04T14:35:51.188216Z",
"updated_at": "2022-09-04T14:35:51.188244Z",
"structure_string": "Ba6 In4 P8\n1.0\n7.124779 -0.017872 0.003524\n-0.003731 8.664304 2.196133\n-0.028809 -0.003832 8.938251\nBa In P\n6 4 8\ndirect\n0.455382 0.251353 0.994159 Ba\n0.544618 0.748647 0.005840 Ba\n0.955382 0.994159 0.251352 Ba\n0.750000 0.401039 0.598960 Ba\n0.250000 0.598961 0.401039 Ba\n0.044618 0.005841 0.748647 Ba\n0.585059 0.826098 0.580985 In\n0.914941 0.419013 0.173901 In\n0.414941 0.173902 0.419013 In\n0.085059 0.580986 0.826098 In\n0.972802 0.288888 0.941405 P\n0.027198 0.711112 0.058594 P\n0.472802 0.941405 0.288887 P\n0.566205 0.429480 0.256094 P\n0.933795 0.743906 0.570519 P\n0.433795 0.570520 0.743905 P\n0.527198 0.058595 0.711112 P\n0.066205 0.256094 0.429480 P\n",
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"density": 4.607074059135851,
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"volume": 551.8307912312598,
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{
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"created_at": "2022-09-04T14:35:51.186372Z",
"updated_at": "2022-09-04T14:35:51.186392Z",
"structure_string": "Pu1 B2 Ir3\n1.0\n-0.027020 0.000000 -3.099941\n-2.744741 -4.754182 0.023843\n-2.744741 4.754182 0.023843\nPu B Ir\n1 2 3\ndirect\n0.500001 0.500000 0.500000 Pu\n0.500001 0.833326 0.166674 B\n0.500001 0.166674 0.833326 B\n0.000000 0.000000 0.000000 Ir\n0.000000 -0.000000 0.500000 Ir\n0.000000 0.500000 -0.000000 Ir\n",
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"volume": 80.90837505882554,
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"formula_full": "Pu1 B2 Ir3",
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},
{
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"created_at": "2022-09-04T14:35:51.180468Z",
"updated_at": "2022-09-04T14:35:51.180496Z",
"structure_string": "Fe2 Sb2 O8\n1.0\n-0.000000 4.675841 3.047751\n-0.000000 4.675841 -3.047751\n-4.675841 -0.000000 -3.047751\nFe Sb O\n2 2 8\ndirect\n0.742052 0.757948 0.500000 Fe\n0.492052 0.507948 0.000000 Fe\n0.251838 0.248162 0.500000 Sb\n0.001838 0.998162 0.000000 Sb\n0.070845 0.738624 0.809470 O\n0.551299 0.258320 0.809619 O\n0.511376 0.798094 0.690530 O\n-0.008320 0.317940 0.690381 O\n0.511376 0.179155 0.309470 O\n-0.008320 0.698701 0.309619 O\n0.451905 0.738624 0.190530 O\n0.932060 0.258321 0.190381 O\n",
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"volume": 133.26894127563446,
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"formula_full": "Fe2 Sb2 O8",
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"spacegroup": 109
},
{
"id": "jvasp-48822",
"created_at": "2022-09-04T14:35:51.180466Z",
"updated_at": "2022-09-04T14:35:51.180476Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n-4.411349 4.411349 -0.000000\n4.417062 0.005713 4.417062\n4.417062 4.417062 0.005713\nLi Mn O F\n2 4 2 6\ndirect\n0.501607 0.003213 0.501607 Li\n0.858042 0.716084 0.858042 Li\n0.503107 0.006212 0.990341 Mn\n0.144923 0.289847 0.144923 Mn\n0.503107 0.493447 0.503107 Mn\n0.990341 0.493447 0.503107 Mn\n0.729255 0.458511 0.729255 O\n0.273618 0.547236 0.273618 O\n0.736856 0.473712 0.250985 F\n0.736856 0.987840 0.736856 F\n0.250984 0.987840 0.736856 F\n0.741756 0.006529 0.264774 F\n0.264774 0.006529 0.264774 F\n0.264773 0.529547 0.741756 F\n",
"nsites": 14,
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],
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"density": 3.6645021270048677,
"density_atomic": 0.08138435815490846,
"volume": 172.02322801824087,
"volume_molar": 7.399629236538732,
"formula_full": "Li2 Mn4 O2 F6",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 160
}
]
}