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{
"id": "jvasp-10734",
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"structure_string": "Ca1 Sb4 O8\n1.0\n3.250893 -0.000038 -0.000081\n-1.625261 7.964010 -0.052142\n-1.625178 -2.421378 7.727750\nCa Sb O\n1 4 8\ndirect\n0.522871 0.106278 0.939587 Ca\n0.739423 0.136644 0.342323 Sb\n0.620934 0.499349 0.742650 Sb\n0.335704 0.496293 0.175252 Sb\n0.188309 0.830594 0.546186 Sb\n0.532796 0.644665 0.421066 O\n0.794447 0.351401 0.237618 O\n0.165003 0.642799 0.687348 O\n0.410694 0.301887 0.519632 O\n0.113369 0.070316 0.156525 O\n0.133642 0.325948 0.941463 O\n0.835312 0.940244 0.730537 O\n0.879359 0.629686 0.129171 O\n",
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{
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"structure_string": "Ca4 Sb4 O12\n1.0\n0.000000 5.683974 0.002800\n8.083181 0.000000 0.000000\n0.000000 -0.028697 -5.920034\nCa Sb O\n4 4 12\ndirect\n0.486377 0.250000 0.560216 Ca\n0.513621 0.750000 0.439784 Ca\n0.009716 0.250000 0.054369 Ca\n0.990282 0.750000 0.945630 Ca\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.291271 0.440643 0.324116 O\n0.627488 0.250000 0.938218 O\n0.708728 0.940643 0.675883 O\n0.117347 0.750000 0.552341 O\n0.170762 0.058641 0.788799 O\n0.829237 0.941359 0.211200 O\n0.170762 0.441359 0.788799 O\n0.291271 0.059357 0.324116 O\n0.882651 0.250000 0.447658 O\n0.708728 0.559357 0.675883 O\n0.829237 0.558641 0.211200 O\n0.372511 0.750000 0.061781 O\n",
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"elements": [
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"formula_full": "Ca4 Sb4 O12",
"formula_reduced": "CaSbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 11
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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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"density": 5.427939481454624,
"density_atomic": 0.07750123301302557,
"volume": 232.25436938499746,
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"formula_full": "Ca2 Sb4 O12",
"formula_reduced": "Ca(SbO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 31
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{
"id": "jvasp-79681",
"created_at": "2022-09-04T14:37:14.586147Z",
"updated_at": "2022-09-04T14:37:14.586171Z",
"structure_string": "Ca1 Sb1 Pd2\n1.0\n-11.262639 3.024146 -1.564079\n-8.174352 0.776574 1.342115\n-6.790606 4.690401 -1.054605\nCa Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000000 0.000001 Sb\n0.753237 0.997816 0.997817 Pd\n0.246764 0.002183 0.002183 Pd\n",
"nsites": 4,
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"formula_full": "Ca1 Sb1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104840",
"created_at": "2022-09-04T14:36:46.132444Z",
"updated_at": "2022-09-04T14:36:46.132463Z",
"structure_string": "Ca1 Sb1 Pd2\n1.0\n4.156977 0.000000 2.400032\n1.385659 3.919235 2.400032\n-0.000000 0.000000 4.800064\nCa Sb Pd\n1 1 2\ndirect\n0.500000 0.500001 0.499999 Ca\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750001 0.749998 Pd\n0.250000 0.250000 0.249999 Pd\n",
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"volume": 78.20345751132017,
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"formula_full": "Ca1 Sb1 Pd2",
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"spacegroup": 225
},
{
"id": "jvasp-87070",
"created_at": "2022-09-04T14:35:42.667878Z",
"updated_at": "2022-09-04T14:35:42.667906Z",
"structure_string": "Ca4 Sb4 Pt4\n1.0\n4.628154 -0.000000 0.000000\n0.000000 7.359112 0.000000\n0.000000 0.000000 7.978440\nCa Sb Pt\n4 4 4\ndirect\n0.749999 0.992818 0.301568 Ca\n0.250000 0.007182 0.698432 Ca\n0.749999 0.492818 0.198432 Ca\n0.250000 0.507182 0.801568 Ca\n0.749999 0.312066 0.590560 Sb\n0.250000 0.187934 0.090560 Sb\n0.250000 0.687934 0.409440 Sb\n0.749999 0.812066 0.909440 Sb\n0.250000 0.800090 0.084958 Pt\n0.250000 0.300090 0.415042 Pt\n0.749999 0.699910 0.584958 Pt\n0.749999 0.199910 0.915042 Pt\n",
"nsites": 12,
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"elements": [
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"Sb",
"Pt"
],
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"density": 8.724312415985942,
"density_atomic": 0.044160100039873744,
"volume": 271.7385148395218,
"volume_molar": 13.637063218974578,
"formula_full": "Ca4 Sb4 Pt4",
"formula_reduced": "CaSbPt",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-81845",
"created_at": "2022-09-04T14:37:18.050839Z",
"updated_at": "2022-09-04T14:37:18.050865Z",
"structure_string": "Ca1 Sb1 Rh2\n1.0\n-9.435701 0.000000 -5.447706\n-6.183584 0.219089 -0.185128\n-5.309708 2.690783 -1.698725\nCa Sb Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000001 -0.000000 Sb\n0.737256 -0.000001 -0.000000 Rh\n0.262745 -0.000000 -0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ca1 Sb1 Rh2",
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"spacegroup": 71
},
{
"id": "jvasp-67923",
"created_at": "2022-09-04T14:36:07.314167Z",
"updated_at": "2022-09-04T14:36:07.314184Z",
"structure_string": "Ca1 Sc2 Be1\n1.0\n3.309991 0.000000 0.000000\n0.000000 3.309991 0.000000\n0.000000 0.000000 8.371870\nCa Sc Be\n1 2 1\ndirect\n0.500000 0.500000 0.303238 Ca\n0.000000 0.000000 0.960961 Sc\n0.500000 0.500000 0.697309 Sc\n0.000000 0.000000 0.538492 Be\n",
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"volume": 91.72254611166352,
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"formula_full": "Ca1 Sc2 Be1",
"formula_reduced": "CaSc2Be",
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{
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"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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"formula_full": "Ca4 Sc8 O16",
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{
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"created_at": "2022-09-04T14:36:10.969942Z",
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"structure_string": "Ca1 Sc1 Be1\n1.0\n-1.664360 1.664360 6.084100\n1.664360 -1.664360 6.084100\n1.664360 1.664360 -6.084100\nCa Sc Be\n1 1 1\ndirect\n0.358166 0.358166 0.000000 Ca\n0.624732 0.624732 0.000000 Sc\n0.017102 0.017102 0.000000 Be\n",
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{
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"created_at": "2022-09-04T14:36:48.582434Z",
"updated_at": "2022-09-04T14:36:48.582454Z",
"structure_string": "Ca1 Sc1 Hg2\n1.0\n-11.372141 2.284043 -2.835880\n-7.561020 0.119952 0.806698\n-6.124522 4.182979 -1.681387\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 -0.000000 Sc\n0.698082 0.035110 0.035110 Hg\n0.301919 -0.035110 -0.035110 Hg\n",
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{
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"structure_string": "Ca1 Sc1 Hg2\n1.0\n-11.992578 2.822820 -2.314273\n-8.789672 0.578163 0.987239\n-7.312284 4.756848 -1.571672\nCa Sc Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000001 0.000000 Sc\n0.749943 0.000029 0.000028 Hg\n0.250056 -0.000028 -0.000028 Hg\n",
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}