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{
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{
"id": "jvasp-19760",
"created_at": "2022-09-04T14:38:16.231138Z",
"updated_at": "2022-09-04T14:38:16.231156Z",
"structure_string": "Ca2 Si2\n1.0\n3.908106 0.000000 -0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
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"structure_string": "Ca2 Si2\n1.0\n3.908106 -0.000000 0.000000\n0.000000 4.185835 -1.745501\n-0.000000 -0.032394 5.814029\nCa Si\n2 2\ndirect\n0.250000 0.861161 0.722318 Ca\n0.750001 0.138841 0.277683 Ca\n0.250000 0.570555 0.141108 Si\n0.750001 0.429447 0.858893 Si\n",
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{
"id": "jvasp-8175",
"created_at": "2022-09-04T14:36:54.334007Z",
"updated_at": "2022-09-04T14:36:54.334035Z",
"structure_string": "Ca2 Si1 O4\n1.0\n3.446938 -0.000000 -1.007575\n-0.294524 3.434332 -1.007575\n-0.005180 -0.005644 6.382094\nCa Si O\n2 1 4\ndirect\n0.646694 0.646693 0.293386 Ca\n0.353308 0.353308 0.706613 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 -0.000000 -0.000000 O\n0.000001 0.500000 -0.000000 O\n0.843998 0.843996 0.687991 O\n0.156004 0.156004 0.312008 O\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.09270101684434291,
"volume": 75.5115773083041,
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"formula_full": "Ca2 Si1 O4",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-36385",
"created_at": "2022-09-04T14:37:27.690924Z",
"updated_at": "2022-09-04T14:37:27.690952Z",
"structure_string": "Ca2 Si1\n1.0\n3.569385 3.569385 0.000000\n3.569385 -0.000000 -3.569385\n0.000000 3.569385 -3.569385\nCa Si\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.749999 0.749999 Ca\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.032984588952842134,
"volume": 90.95156542011428,
"volume_molar": 18.257437643409226,
"formula_full": "Ca2 Si1",
"formula_reduced": "Ca2Si",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-74721",
"created_at": "2022-09-04T14:36:07.098696Z",
"updated_at": "2022-09-04T14:36:07.098729Z",
"structure_string": "Ca2 Sc1 Be1\n1.0\n-2.320015 2.320015 4.729089\n2.320015 -2.320015 4.729089\n2.320015 2.320015 -4.729089\nCa Sc Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.250000 0.749999 0.499999 Sc\n0.749999 0.250000 0.499999 Be\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.03928628175194323,
"volume": 101.81671111703379,
"volume_molar": 15.328864151675857,
"formula_full": "Ca2 Sc1 Be1",
"formula_reduced": "Ca2ScBe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9991205475,
"spacegroup": 139
},
{
"id": "jvasp-74281",
"created_at": "2022-09-04T14:35:57.580247Z",
"updated_at": "2022-09-04T14:35:57.580265Z",
"structure_string": "Ca2 Sc1 Be1\n1.0\n4.838405 0.000000 -0.000000\n0.000000 4.838405 0.000000\n-0.000000 -0.000000 4.378680\nCa Sc Be\n2 1 1\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Be\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.039022253621428866,
"volume": 102.50561227974339,
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"formula_full": "Ca2 Sc1 Be1",
"formula_reduced": "Ca2ScBe",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-10028",
"created_at": "2022-09-04T14:37:27.992265Z",
"updated_at": "2022-09-04T14:37:27.992286Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n6.773830 -0.393449 -0.047767\n3.046179 6.063032 -0.047767\n3.234334 1.867344 5.281645\nCa Sb O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Ca\n0.625000 0.124999 0.625000 Ca\n0.020512 0.020512 0.979488 Sb\n0.229487 0.229487 0.270513 Sb\n0.625000 0.625000 0.124999 Sb\n0.625000 0.624999 0.625000 Sb\n0.371143 0.371143 0.378843 O\n0.406319 0.843200 0.375241 O\n0.371143 0.371142 0.878871 O\n0.843201 0.406318 0.375241 O\n0.406800 0.843680 0.874759 O\n0.843681 0.406799 0.874759 O\n0.878857 0.878856 0.371129 O\n0.878857 0.878856 0.871157 O\n",
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"elements": [
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"density": 5.140295300362479,
"density_atomic": 0.062339417703252985,
"volume": 224.5770094716405,
"volume_molar": 9.660245446414802,
"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-9671",
"created_at": "2022-09-04T14:37:58.529625Z",
"updated_at": "2022-09-04T14:37:58.529641Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n6.725809 -0.624638 0.026753\n-0.712306 6.717121 0.035910\n-3.030450 -3.076242 5.194411\nCa Sb O\n2 4 8\ndirect\n0.125235 0.875227 0.750001 Ca\n0.875012 0.125000 0.249995 Ca\n0.509392 0.000645 0.451094 Sb\n0.441675 0.490547 0.491260 Sb\n-0.000724 0.450388 0.008706 Sb\n0.549583 0.558358 0.048948 Sb\n0.702603 0.320881 0.009275 O\n0.311597 0.193337 0.490746 O\n0.806568 0.297311 0.618229 O\n0.057825 0.174642 0.003330 O\n0.171321 0.554495 0.496664 O\n0.825358 0.828685 0.383192 O\n0.679064 0.688344 -0.118274 O\n0.445484 0.942135 0.116827 O\n",
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"elements": [
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],
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"density": 4.938016717391309,
"density_atomic": 0.059886265045783545,
"volume": 233.7764759464776,
"volume_molar": 10.055963175188873,
"formula_full": "Ca2 Sb4 O8",
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},
{
"id": "jvasp-10170",
"created_at": "2022-09-04T14:36:53.116151Z",
"updated_at": "2022-09-04T14:36:53.116182Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n3.510427 0.000079 0.003303\n1.755056 6.607344 0.015605\n1.746214 1.744827 9.994109\nCa Sb O\n2 4 8\ndirect\n0.748724 0.733479 0.760937 Ca\n0.248951 0.233454 0.260948 Ca\n0.387876 0.303790 0.912180 Sb\n0.888187 0.803776 0.412128 Sb\n0.109478 0.163163 0.609762 Sb\n0.609788 0.663151 0.109709 Sb\n0.082562 0.597404 0.229760 O\n0.582327 0.097439 0.729793 O\n0.415344 0.869494 0.292093 O\n0.915109 0.369528 0.792127 O\n0.761562 0.357055 0.112124 O\n0.261343 0.857087 0.612163 O\n0.236112 0.609884 0.909759 O\n0.736332 0.109852 0.409718 O\n",
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{
"id": "jvasp-9917",
"created_at": "2022-09-04T14:38:32.920480Z",
"updated_at": "2022-09-04T14:38:32.920506Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n3.332910 -0.000000 0.000000\n-1.666456 5.589285 -0.000000\n-0.000000 0.000000 11.150973\nCa Sb O\n2 4 8\ndirect\n0.383412 0.766826 0.750000 Ca\n0.616586 0.233174 0.250000 Ca\n0.868216 0.736435 0.078479 Sb\n0.131783 0.263565 0.921521 Sb\n0.868216 0.736435 0.421521 Sb\n0.131783 0.263565 0.578479 Sb\n0.228919 0.457840 0.376854 O\n0.771079 0.542160 0.623146 O\n0.771079 0.542160 0.876854 O\n0.228919 0.457840 0.123146 O\n0.965432 0.930868 0.250000 O\n0.034566 0.069131 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Ca2 Sb4 O8",
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{
"id": "jvasp-9227",
"created_at": "2022-09-04T14:37:27.860123Z",
"updated_at": "2022-09-04T14:37:27.860151Z",
"structure_string": "Ca2 Sb4 O12\n1.0\n5.402822 -0.000235 0.000009\n0.000289 5.551863 -0.000072\n0.000014 0.000051 7.742915\nCa Sb O\n2 4 12\ndirect\n0.484354 0.437462 0.249994 Ca\n0.984353 0.062533 0.749993 Ca\n0.497699 0.991232 0.000524 Sb\n0.997698 0.508762 0.999464 Sb\n0.997698 0.508762 0.500524 Sb\n0.497700 0.991232 0.499464 Sb\n0.399959 0.977664 0.749993 O\n0.899958 0.522326 0.249994 O\n0.305059 0.696030 0.052097 O\n0.805061 0.803965 0.947891 O\n0.204493 0.208886 0.455789 O\n0.204492 0.208886 0.044199 O\n0.704492 0.291107 0.955788 O\n0.590092 0.024111 0.249994 O\n0.805059 0.803964 0.552098 O\n0.305057 0.696031 0.447890 O\n0.704493 0.291107 0.544199 O\n0.090093 0.475883 0.749993 O\n",
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"formula_full": "Ca2 Sb4 O12",
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{
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"created_at": "2022-09-04T14:35:46.138744Z",
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"structure_string": "Ca2 Sb4\n1.0\n4.315330 0.000000 0.000000\n0.000000 4.488739 -1.199101\n0.000000 -0.100685 8.891314\nCa Sb\n2 4\ndirect\n0.250000 0.886615 0.290760 Ca\n0.750000 0.113384 0.709240 Ca\n0.250000 0.240820 0.013735 Sb\n0.750000 0.759180 0.986265 Sb\n0.250000 0.568179 0.621857 Sb\n0.750000 0.431821 0.378143 Sb\n",
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}
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}