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{
"id": "jvasp-43000",
"created_at": "2022-09-04T14:38:13.540469Z",
"updated_at": "2022-09-04T14:38:13.540478Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n0.000000 4.584665 0.056667\n6.229963 0.000000 0.000000\n0.000000 -0.355036 -6.401064\nLi V Si O\n2 2 2 10\ndirect\n0.499999 0.000000 0.499999 Li\n0.499999 0.500000 0.499999 Li\n0.892537 0.750000 0.244779 V\n0.107461 0.250000 0.755220 V\n0.983772 0.250000 0.254985 Si\n0.016226 0.750000 0.745014 Si\n0.150121 0.250000 0.035421 O\n0.246138 0.750000 0.295762 O\n0.773115 0.464213 0.265140 O\n0.773115 0.035787 0.265140 O\n0.229905 0.250000 0.451769 O\n0.770093 0.750000 0.548229 O\n0.226883 0.964213 0.734859 O\n0.226883 0.535786 0.734859 O\n0.753860 0.250000 0.704237 O\n0.849877 0.750000 0.964578 O\n",
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{
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"structure_string": "Ca2 Be4 N4\n1.0\n4.702403 0.016761 -2.249613\n-2.839549 4.312935 -0.713569\n0.011035 -0.016761 5.212795\nCa Be N\n2 4 4\ndirect\n0.000001 0.750001 0.750000 Ca\n0.000000 0.250000 0.250000 Ca\n0.751982 0.125991 0.625991 Be\n0.500001 0.625992 0.874009 Be\n0.248019 0.874010 0.374009 Be\n0.500000 0.374009 0.125991 Be\n0.500000 0.169531 0.330470 N\n0.839062 0.669531 0.169531 N\n0.160939 0.330470 0.830469 N\n0.500001 0.830471 0.669530 N\n",
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"volume": 105.91324330663011,
"volume_molar": 6.378244595406543,
"formula_full": "Ca2 Be4 N4",
"formula_reduced": "Ca(BeN)2",
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},
{
"id": "jvasp-52306",
"created_at": "2022-09-04T14:37:01.558589Z",
"updated_at": "2022-09-04T14:37:01.558604Z",
"structure_string": "Sc4 Ti2 O10\n1.0\n3.864336 0.000000 0.000000\n-1.932168 5.100483 0.000000\n0.000000 0.000000 10.297879\nSc Ti O\n4 2 10\ndirect\n0.362821 0.725640 0.436507 Sc\n0.305433 0.610867 0.749582 Sc\n0.694567 0.389132 0.249582 Sc\n0.637180 0.274359 0.936507 Sc\n0.366896 0.733793 0.059493 Ti\n0.633104 0.266206 0.559493 Ti\n0.446278 0.892554 0.891064 O\n0.184983 0.369964 0.569835 O\n0.270913 0.541825 0.241850 O\n0.198840 0.397679 0.932348 O\n0.462465 0.924930 0.619322 O\n0.729087 0.458174 0.741850 O\n0.815017 0.630036 0.069835 O\n0.553723 0.107445 0.391064 O\n0.537535 0.075069 0.119322 O\n0.801160 0.602321 0.432348 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "O-Sc-Ti",
"density": 3.5633197009656676,
"density_atomic": 0.07882899919877999,
"volume": 202.97098989742884,
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"formula_full": "Sc4 Ti2 O10",
"formula_reduced": "Sc2TiO5",
"formula_anonymous": "AB2C5",
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"spacegroup": 36
},
{
"id": "jvasp-75817",
"created_at": "2022-09-04T14:35:57.374097Z",
"updated_at": "2022-09-04T14:35:57.374117Z",
"structure_string": "Nb1 As1 Au1\n1.0\n0.000000 3.171519 3.171519\n3.171519 0.000000 3.171519\n3.171519 3.171519 -0.000000\nNb As Au\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 Au\n",
"nsites": 3,
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"elements": [
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"density": 9.494355507048837,
"density_atomic": 0.04702072341713215,
"volume": 63.801655567615974,
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"formula_full": "Nb1 As1 Au1",
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"spacegroup": 216
},
{
"id": "jvasp-71294",
"created_at": "2022-09-04T14:35:54.867044Z",
"updated_at": "2022-09-04T14:35:54.867073Z",
"structure_string": "Mn1 Be2 Rh1\n1.0\n2.789541 -0.000000 -0.000000\n0.000000 2.789541 -0.000000\n-0.000000 -0.000000 5.432617\nMn Be Rh\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.736867 Be\n0.000000 0.000000 0.263133 Be\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"volume": 42.27412100693643,
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},
{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
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"density_atomic": 0.10668642972173532,
"volume": 131.2256866830718,
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"spacegroup": 74
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{
"id": "jvasp-17353",
"created_at": "2022-09-04T14:36:14.015322Z",
"updated_at": "2022-09-04T14:36:14.015343Z",
"structure_string": "Al1 Cr1 O3\n1.0\n3.724291 0.000000 -0.000000\n0.000000 3.724291 -0.000000\n0.000000 -0.000000 3.722792\nAl Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"density": 4.083327374380683,
"density_atomic": 0.09683091089338786,
"volume": 51.63640364289321,
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"formula_full": "Al1 Cr1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-67182",
"created_at": "2022-09-04T14:35:41.369215Z",
"updated_at": "2022-09-04T14:35:41.369230Z",
"structure_string": "Zr1 Be2 Rh1\n1.0\n2.913595 0.000000 -0.000000\n-0.000000 2.913595 -0.000000\n0.000000 0.000000 6.194003\nZr Be Rh\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Zr\n0.000000 0.000000 0.814761 Be\n0.000000 0.000000 0.185239 Be\n0.499999 0.499999 0.000000 Rh\n",
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"density": 6.699930008759529,
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"volume": 52.58111336111832,
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"formula_full": "Zr1 Be2 Rh1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-46857",
"created_at": "2022-09-04T14:36:09.354848Z",
"updated_at": "2022-09-04T14:36:09.354874Z",
"structure_string": "Li2 Co3 Sn1 O8\n1.0\n-2.871284 1.657738 4.688789\n-0.000000 3.315474 -4.688789\n-3.084577 -1.780881 -4.775865\nLi Co Sn O\n2 3 1 8\ndirect\n0.882567 0.117434 0.647700 Li\n0.117433 0.882566 0.352300 Li\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000001 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Sn\n0.749675 0.714962 0.784387 O\n0.749675 0.250325 0.784387 O\n0.267654 0.732346 0.802962 O\n0.285039 0.250325 0.784387 O\n0.714961 0.749675 0.215612 O\n0.732346 0.267654 0.197038 O\n0.250325 0.749675 0.215613 O\n0.250325 0.285038 0.215613 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0990325988550516,
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"formula_full": "Li2 Co3 Sn1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-52324",
"created_at": "2022-09-04T14:36:52.790897Z",
"updated_at": "2022-09-04T14:36:52.790922Z",
"structure_string": "Nb4 Al4 O16\n1.0\n3.794964 -0.005913 -0.001705\n-1.888001 6.110006 -0.014555\n-1.895082 -2.296498 12.633319\nNb Al O\n4 4 16\ndirect\n0.309038 0.509347 0.114143 Nb\n0.504182 0.399203 0.614612 Nb\n0.182946 0.987755 0.383554 Nb\n0.987810 0.097900 0.883086 Nb\n0.995643 0.904079 0.092635 Al\n0.786052 0.982804 0.594781 Al\n0.496339 0.593021 0.405064 Al\n0.705926 0.514297 0.902917 Al\n0.542710 0.195197 0.895591 O\n0.949280 0.301906 0.602108 O\n0.187093 0.459456 0.920101 O\n0.124581 0.189048 0.065485 O\n0.367397 0.308053 0.432215 O\n0.623299 0.493611 0.758421 O\n0.391661 0.531389 0.257362 O\n0.028219 0.660601 0.401260 O\n0.877167 0.822259 0.937487 O\n0.811039 0.557150 0.070339 O\n0.304892 0.037644 0.577602 O\n0.463764 0.836503 0.096440 O\n0.680953 0.939962 0.427361 O\n0.100313 0.965726 0.240337 O\n0.614820 0.674845 0.560210 O\n0.868683 0.003499 0.739279 O\n",
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"formula_full": "Nb4 Al4 O16",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:38:50.030787Z",
"updated_at": "2022-09-04T14:38:50.030797Z",
"structure_string": "Mn1 Sb1 O4\n1.0\n4.695675 0.000000 -0.014314\n0.000000 3.089726 0.000000\n-2.017833 0.000000 4.917856\nMn Sb O\n1 1 4\ndirect\n0.500000 0.500001 0.000000 Mn\n0.500000 0.000000 0.500000 Sb\n0.718052 0.000000 0.227645 O\n0.726072 0.500001 0.762432 O\n0.281948 0.000000 0.772356 O\n0.273927 0.500001 0.237569 O\n",
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},
{
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"created_at": "2022-09-04T14:36:04.240772Z",
"updated_at": "2022-09-04T14:36:04.240791Z",
"structure_string": "Sm2 Fe2 O5\n1.0\n7.135911 -0.020068 0.004384\n0.010686 3.895643 0.002693\n-0.002246 -0.002855 3.833283\nSm Fe O\n2 2 5\ndirect\n-0.000009 0.984634 0.000032 Sm\n0.499976 0.111897 0.999911 Sm\n0.206100 0.495173 0.500007 Fe\n0.793904 0.495128 0.500005 Fe\n0.216656 0.483339 0.000006 O\n0.783369 0.483257 0.000002 O\n0.500006 0.462438 0.499940 O\n0.218110 0.992080 0.500035 O\n0.781887 0.992041 0.500042 O\n",
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"formula_full": "Sm2 Fe2 O5",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 25
}
]
}