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{
"id": "jvasp-50722",
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"updated_at": "2022-09-04T14:35:59.639592Z",
"structure_string": "Li6 Si3 Cu3 O12\n1.0\n-5.002985 -0.000171 0.000014\n2.501366 4.332807 -0.000332\n-0.000048 0.000239 -11.410862\nLi Si Cu O\n6 3 3 12\ndirect\n0.546285 0.663235 0.586355 Li\n0.336770 0.883060 0.919706 Li\n0.116959 0.453721 0.253022 Li\n0.663230 0.546289 0.080296 Li\n0.883039 0.336759 0.746973 Li\n0.453714 0.116946 0.413640 Li\n0.816404 0.816401 0.333332 Si\n0.183598 -0.000006 0.666667 Si\n-0.000001 0.183592 -0.000003 Si\n0.999996 0.456430 0.499997 Cu\n0.456476 0.000032 0.166681 Cu\n0.543528 0.543564 0.833317 Cu\n0.292956 0.140278 0.040410 O\n0.707047 0.847328 0.959587 O\n0.311047 0.877355 0.557214 O\n0.566320 0.688951 0.223877 O\n0.152696 0.859723 0.292934 O\n0.847300 0.707025 0.707067 O\n0.140279 0.292960 0.626259 O\n0.122651 0.433712 0.890543 O\n0.877361 0.311057 0.109446 O\n0.688942 0.566292 0.442788 O\n0.859718 0.152673 0.373734 O\n0.433679 0.122637 0.776123 O\n",
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"formula_full": "Li6 Si3 Cu3 O12",
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{
"id": "jvasp-19360",
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"structure_string": "Ca4 Ti2 Sb2 O12\n1.0\n0.000000 5.486742 -0.002164\n7.922747 0.000000 0.000000\n0.000000 -0.005833 -5.690123\nCa Ti Sb O\n4 2 2 12\ndirect\n0.484322 0.750000 0.436662 Ca\n0.515678 0.250000 0.563337 Ca\n0.012297 0.750000 0.950884 Ca\n0.987703 0.250000 0.049115 Ca\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.313167 0.552384 0.708541 O\n0.594387 0.750000 0.032312 O\n0.686833 0.052384 0.291458 O\n0.099937 0.250000 0.466210 O\n0.206657 0.947493 0.191613 O\n0.793343 0.052508 0.808386 O\n0.206657 0.552508 0.191613 O\n0.313167 0.947616 0.708541 O\n0.900063 0.750000 0.533789 O\n0.686833 0.447616 0.291458 O\n0.793343 0.447492 0.808386 O\n0.405613 0.250000 0.967687 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08085704004227837,
"volume": 247.35013784257302,
"volume_molar": 7.447886735466887,
"formula_full": "Ca4 Ti2 Sb2 O12",
"formula_reduced": "Ca2TiSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-10671",
"created_at": "2022-09-04T14:37:20.265364Z",
"updated_at": "2022-09-04T14:37:20.265384Z",
"structure_string": "Tm6 Re1 O12\n1.0\n6.287233 0.000259 -0.974691\n-1.137477 6.183481 -0.974692\n0.000215 0.000259 6.362337\nTm Re O\n6 1 12\ndirect\n0.316817 0.610601 0.143700 Tm\n0.143700 0.316817 0.610602 Tm\n0.389399 0.856300 0.683183 Tm\n0.683183 0.389399 0.856301 Tm\n0.856300 0.683183 0.389399 Tm\n0.610601 0.143700 0.316818 Tm\n0.000000 0.000000 0.000000 Re\n0.923026 0.699920 0.037059 O\n0.699920 0.037059 0.923028 O\n0.588967 0.430066 0.177279 O\n0.300079 0.962941 0.076973 O\n0.037059 0.923027 0.699921 O\n0.822721 0.411032 0.569934 O\n0.569933 0.822721 0.411033 O\n0.411032 0.569934 0.822722 O\n0.177278 0.588968 0.430067 O\n0.430066 0.177279 0.588968 O\n0.076973 0.300080 0.962942 O\n0.962941 0.076973 0.300080 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 247.35352965710683,
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"formula_full": "Tm6 Re1 O12",
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"formula_anonymous": "AB6C12",
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{
"id": "jvasp-94799",
"created_at": "2022-09-04T14:35:52.955686Z",
"updated_at": "2022-09-04T14:35:52.955731Z",
"structure_string": "Cd1 Cu2 Sn1 Te4\n1.0\n6.301917 0.000000 -0.000000\n-0.000000 6.301917 0.000000\n-3.150959 -3.150959 6.228555\nCd Cu Sn Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.891162 0.891162 0.284206 Te\n0.393044 0.393044 0.284206 Te\n0.108838 0.606956 0.715794 Te\n0.606956 0.108838 0.715794 Te\n",
"nsites": 8,
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"elements": [
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-106673",
"created_at": "2022-09-04T14:36:51.131520Z",
"updated_at": "2022-09-04T14:36:51.131556Z",
"structure_string": "Ce4 Y2 Si4\n1.0\n7.551592 0.000000 0.000000\n0.000000 7.551592 0.000000\n0.000000 0.000000 4.337987\nCe Y Si\n4 2 4\ndirect\n0.677980 0.177980 0.500000 Ce\n0.322019 0.822019 0.500000 Ce\n0.177980 0.322019 0.500000 Ce\n0.822019 0.677980 0.500000 Ce\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 -0.000000 Y\n0.116317 0.616317 -0.000000 Si\n0.883683 0.383683 -0.000000 Si\n0.616317 0.883683 -0.000000 Si\n0.383683 0.116317 -0.000000 Si\n",
"nsites": 10,
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"elements": [
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"Y",
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],
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"density": 5.709764962943778,
"density_atomic": 0.04042357492119708,
"volume": 247.38039669906232,
"volume_molar": 14.897595701863926,
"formula_full": "Ce4 Y2 Si4",
"formula_reduced": "Ce2YSi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-117087",
"created_at": "2022-09-04T14:38:48.506680Z",
"updated_at": "2022-09-04T14:38:48.506706Z",
"structure_string": "Li4 Fe6 Co2 O16\n1.0\n5.571043 0.000000 0.000000\n-2.785522 4.824664 0.000000\n-0.000000 -0.000000 9.204304\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666666 0.893238 Li\n0.000000 0.000000 0.996024 Li\n0.000000 0.000000 0.496024 Li\n0.666666 0.333333 0.393238 Li\n0.825930 0.651859 0.712189 Fe\n0.348140 0.174070 0.712189 Fe\n0.825930 0.174070 0.712189 Fe\n0.174070 0.348140 0.212189 Fe\n0.174070 0.825929 0.212189 Fe\n0.651860 0.825929 0.212189 Fe\n0.333333 0.666666 0.487432 Co\n0.666666 0.333333 0.987432 Co\n0.332229 0.166115 0.102764 O\n0.833885 0.667770 0.102764 O\n0.666666 0.333333 0.597236 O\n0.519721 0.039444 0.842747 O\n0.519721 0.480278 0.842747 O\n0.667770 0.833885 0.602763 O\n0.480278 0.519721 0.342747 O\n0.039444 0.519721 0.342747 O\n0.166115 0.332229 0.602763 O\n0.000000 0.000000 0.806607 O\n0.000000 0.000000 0.306607 O\n0.333333 0.666666 0.097236 O\n0.960556 0.480278 0.842747 O\n0.166115 0.833885 0.602763 O\n0.480278 0.960555 0.342747 O\n0.833885 0.166115 0.102764 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Co",
"O"
],
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"density": 4.944698314999184,
"density_atomic": 0.11317838516898143,
"volume": 247.3970622411204,
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"formula_full": "Li4 Fe6 Co2 O16",
"formula_reduced": "Li2Fe3CoO8",
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"spacegroup": 186
},
{
"id": "jvasp-64670",
"created_at": "2022-09-04T14:35:47.866893Z",
"updated_at": "2022-09-04T14:35:47.866926Z",
"structure_string": "Ba4 Ti1 Se1\n1.0\n-0.000000 4.982605 4.982605\n4.982605 0.000000 4.982605\n4.982605 4.982605 -0.000000\nBa Ti Se\n4 1 1\ndirect\n0.126418 0.624527 0.624527 Ba\n0.624527 0.624527 0.624527 Ba\n0.624527 0.126418 0.624527 Ba\n0.624527 0.624527 0.126418 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
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"elements": [
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"Ti",
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],
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"volume": 247.39981705378224,
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"formula_full": "Ba4 Ti1 Se1",
"formula_reduced": "Ba4TiSe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-33330",
"created_at": "2022-09-04T14:37:51.299674Z",
"updated_at": "2022-09-04T14:37:51.299714Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n5.768193 3.664037 -2.560732\n-5.768193 3.664037 2.560732\n-0.073272 0.000000 5.885570\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.547422 0.010915 0.746421 H\n0.989086 0.452579 0.746421 H\n0.452579 0.989086 0.253579 H\n0.010915 0.547422 0.253579 H\n0.305625 0.012619 0.739956 H\n0.987381 0.694376 0.739956 H\n0.694376 0.987381 0.260044 H\n0.012619 0.305625 0.260044 H\n0.307479 0.452579 0.741433 H\n0.547422 0.692522 0.741433 H\n0.692522 0.547422 0.258567 H\n0.452579 0.307479 0.258567 H\n0.722204 0.277797 0.272660 C\n0.277797 0.722204 0.727340 C\n0.382655 0.617346 0.719804 N\n0.617346 0.382654 0.280197 N\n0.383176 0.933027 0.727986 N\n0.066974 0.616825 0.727986 N\n0.616825 0.066973 0.272014 N\n0.933028 0.383176 0.272014 N\n0.179794 0.152795 0.806900 F\n0.847206 0.820207 0.806900 F\n0.820207 0.847206 0.193100 F\n0.152795 0.179794 0.193100 F\n0.851254 0.148747 0.832559 F\n0.148748 0.851253 0.167441 F\n",
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{
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"created_at": "2022-09-04T14:37:03.556030Z",
"updated_at": "2022-09-04T14:37:03.556040Z",
"structure_string": "K4 Hg1 P2\n1.0\n5.408033 0.026596 7.953928\n2.467508 4.812371 7.953928\n0.043286 0.026596 9.618208\nK Hg P\n4 1 2\ndirect\n0.207386 0.207386 0.207386 K\n0.792614 0.792615 0.792614 K\n0.389333 0.389334 0.389333 K\n0.610667 0.610668 0.610667 K\n0.000000 0.000000 0.000000 Hg\n0.089244 0.089245 0.089244 P\n0.910756 0.910757 0.910755 P\n",
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],
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"volume": 247.41733706280584,
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"spacegroup": 166
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{
"id": "jvasp-64455",
"created_at": "2022-09-04T14:37:51.494456Z",
"updated_at": "2022-09-04T14:37:51.494472Z",
"structure_string": "Ba4 Ti1 Ga1\n1.0\n-0.000000 4.982729 4.982729\n4.982729 -0.000000 4.982729\n4.982729 4.982729 -0.000000\nBa Ti Ga\n4 1 1\ndirect\n0.126030 0.624657 0.624657 Ba\n0.624657 0.624657 0.624657 Ba\n0.624657 0.126030 0.624657 Ba\n0.624657 0.624657 0.126030 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ga\n",
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},
{
"id": "jvasp-50206",
"created_at": "2022-09-04T14:36:54.266216Z",
"updated_at": "2022-09-04T14:36:54.266249Z",
"structure_string": "Ho4 Te2 O12\n1.0\n0.000000 4.960838 0.000007\n10.052139 0.000000 0.000000\n0.000000 -0.000019 -4.961691\nHo Te O\n4 2 12\ndirect\n0.999988 0.334505 0.000018 Ho\n0.999988 0.665495 0.000018 Ho\n0.499971 0.165495 0.500023 Ho\n0.499971 0.834505 0.500023 Ho\n0.999965 0.000000 0.000027 Te\n0.499992 0.500000 0.500017 Te\n0.220789 0.500000 0.779075 O\n0.720818 0.000000 0.720915 O\n0.683722 0.646645 0.683848 O\n0.683722 0.353355 0.683848 O\n0.316257 0.646643 0.316184 O\n0.779192 0.500000 0.220959 O\n0.279093 0.000000 0.279158 O\n0.183750 0.146642 0.816241 O\n0.816189 0.853353 0.183806 O\n0.816189 0.146647 0.183806 O\n0.316257 0.353357 0.316184 O\n0.183750 0.853358 0.816241 O\n",
"nsites": 18,
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],
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"density": 7.4288187874417435,
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"volume": 247.42480948880083,
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"formula_full": "Ho4 Te2 O12",
"formula_reduced": "Ho2TeO6",
"formula_anonymous": "AB2C6",
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{
"id": "jvasp-64276",
"created_at": "2022-09-04T14:36:01.538470Z",
"updated_at": "2022-09-04T14:36:01.538497Z",
"structure_string": "Ba4 Te1 Mo1\n1.0\n0.000000 4.982817 4.982817\n4.982817 -0.000000 4.982817\n4.982817 4.982817 0.000000\nBa Te Mo\n4 1 1\ndirect\n0.124701 0.625100 0.625100 Ba\n0.625100 0.625100 0.625100 Ba\n0.625100 0.124701 0.625100 Ba\n0.625100 0.625100 0.124701 Ba\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Mo\n",
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],
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"volume": 247.43139751791983,
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"formula_full": "Ba4 Te1 Mo1",
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}
]
}