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{
"id": "jvasp-35718",
"created_at": "2022-09-04T14:37:30.228820Z",
"updated_at": "2022-09-04T14:37:30.228841Z",
"structure_string": "Cr1 Sn1 Rh2\n1.0\n-2.915765 -2.915765 0.000000\n-2.915765 2.915765 0.000000\n2.915765 0.000000 -3.612541\nCr Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.499999 0.000000 Sn\n0.749999 0.250000 0.500000 Rh\n0.250000 0.749999 0.500000 Rh\n",
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"density": 10.178551656665405,
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"volume": 61.42537513021451,
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"formula_full": "Cr1 Sn1 Rh2",
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{
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"structure_string": "Cr2 Sn2 P4 O16\n1.0\n0.000000 4.883401 0.029023\n6.002631 0.000000 0.000000\n0.000000 -0.184910 -9.898561\nCr Sn P O\n2 2 4 16\ndirect\n0.588911 0.250000 0.222085 Cr\n0.411089 0.750000 0.777915 Cr\n0.081450 0.750000 0.277313 Sn\n0.918550 0.250000 0.722687 Sn\n0.622810 0.750000 0.080724 P\n0.155982 0.250000 0.408589 P\n0.844018 0.750000 0.591412 P\n0.377190 0.250000 0.919276 P\n0.232110 0.047289 0.842980 O\n0.232110 0.452711 0.842980 O\n0.692755 0.549565 0.662365 O\n0.692755 0.950435 0.662365 O\n0.150597 0.750000 0.622988 O\n0.211274 0.250000 0.561236 O\n0.788726 0.750000 0.438764 O\n0.767890 0.547289 0.157020 O\n0.307245 0.450435 0.337635 O\n0.307245 0.049565 0.337635 O\n0.687122 0.250000 0.898214 O\n0.767890 0.952711 0.157020 O\n0.312878 0.750000 0.101786 O\n0.323461 0.250000 0.070196 O\n0.849403 0.250000 0.377012 O\n0.676539 0.750000 0.929804 O\n",
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"density_atomic": 0.082722444992809,
"volume": 290.1268211074552,
"volume_molar": 7.279935645668477,
"formula_full": "Cr2 Sn2 P4 O16",
"formula_reduced": "CrSn(PO4)2",
"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-122556",
"created_at": "2022-09-04T14:38:54.626594Z",
"updated_at": "2022-09-04T14:38:54.626619Z",
"structure_string": "Cr1 Sn7\n1.0\n6.538258 0.000000 0.000000\n-0.000000 6.538258 0.000000\n0.000000 -0.000000 6.538258\nCr Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Cr\n0.239931 0.239931 0.739931 Sn\n0.000000 0.500000 0.000000 Sn\n0.239931 0.760069 0.260069 Sn\n0.500000 0.000000 0.000000 Sn\n0.760069 0.239931 0.260069 Sn\n0.500000 0.500000 0.500000 Sn\n0.760069 0.760069 0.739931 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.24574246836066,
"density_atomic": 0.02862225360280064,
"volume": 279.50279915125947,
"volume_molar": 21.04006499128616,
"formula_full": "Cr1 Sn7",
"formula_reduced": "CrSn7",
"formula_anonymous": "AB7",
"energy_above_hull": 1.1599586625,
"spacegroup": 215
},
{
"id": "jvasp-57868",
"created_at": "2022-09-04T14:37:00.461897Z",
"updated_at": "2022-09-04T14:37:00.461927Z",
"structure_string": "Cr4 Sn8\n1.0\n5.208717 -0.000000 1.530565\n2.604359 4.679320 0.765283\n0.006316 -0.000000 9.606770\nCr Sn\n4 8\ndirect\n0.251715 0.750000 0.496572 Cr\n0.998286 0.750000 0.003428 Cr\n0.748286 0.250000 0.503428 Cr\n0.001715 0.250000 0.996572 Cr\n0.543680 0.750000 0.912641 Sn\n0.706322 0.750000 0.587359 Sn\n0.456321 0.250000 0.087359 Sn\n0.293680 0.250000 0.412641 Sn\n0.290003 0.419997 0.750000 Sn\n0.959999 0.080003 0.750000 Sn\n0.709999 0.580003 0.250000 Sn\n0.040003 0.919997 0.250000 Sn\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cr-Sn",
"density": 8.211543244381822,
"density_atomic": 0.0512594869030268,
"volume": 234.1030065849414,
"volume_molar": 11.748343816614367,
"formula_full": "Cr4 Sn8",
"formula_reduced": "CrSn2",
"formula_anonymous": "AB2",
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"spacegroup": 70
},
{
"id": "jvasp-4438",
"created_at": "2022-09-04T14:38:09.030598Z",
"updated_at": "2022-09-04T14:38:09.030626Z",
"structure_string": "Cr2 Si2 Te6\n1.0\n6.167613 -0.023153 5.033341\n2.375568 5.691814 5.033333\n-0.034886 -0.023138 7.960701\nCr Si Te\n2 2 6\ndirect\n0.974692 0.974692 0.974693 Cr\n0.306287 0.306287 0.306287 Cr\n0.585022 0.585022 0.585022 Si\n0.695977 0.695977 0.695977 Si\n0.919185 0.559865 0.192860 Te\n0.192860 0.919185 0.559865 Te\n0.559864 0.192859 0.919186 Te\n0.721117 0.088137 0.361786 Te\n0.088137 0.361786 0.721118 Te\n0.361786 0.721117 0.088137 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"density": 5.464034627489926,
"density_atomic": 0.03554384712594952,
"volume": 281.34264601592025,
"volume_molar": 16.942850160987252,
"formula_full": "Cr2 Si2 Te6",
"formula_reduced": "CrSiTe3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-39740",
"created_at": "2022-09-04T14:37:47.609269Z",
"updated_at": "2022-09-04T14:37:47.609288Z",
"structure_string": "Cr1 Si1 Ru2\n1.0\n-0.000000 2.964196 2.964196\n2.964196 0.000000 2.964196\n2.964196 2.964196 0.000000\nCr Si Ru\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Cr\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
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"elements": [
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"density": 8.99681107589669,
"density_atomic": 0.07679080936243066,
"volume": 52.089566879301195,
"volume_molar": 7.842267596864643,
"formula_full": "Cr1 Si1 Ru2",
"formula_reduced": "CrSiRu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-9512",
"created_at": "2022-09-04T14:37:10.662387Z",
"updated_at": "2022-09-04T14:37:10.662420Z",
"structure_string": "Cr2 Si2 O10\n1.0\n5.036376 0.218231 0.191980\n-0.495311 5.003156 -0.083736\n-1.692296 -2.324915 6.737119\nCr Si O\n2 2 10\ndirect\n0.498762 0.949752 0.464119 Cr\n0.933945 0.501597 0.979035 Cr\n0.059383 0.891095 0.745834 Si\n0.969903 0.160082 0.284850 Si\n0.119732 0.200532 0.922035 O\n0.733736 0.824938 0.634157 O\n0.878176 0.855889 0.104391 O\n0.296547 0.205859 0.394037 O\n0.793631 0.158191 0.449632 O\n0.898381 0.418679 0.199905 O\n0.238166 0.872251 0.581708 O\n0.139826 0.649234 0.848413 O\n0.431702 0.695229 0.263936 O\n0.649771 0.382720 0.825723 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cr-O-Si",
"density": 3.1019728182189157,
"density_atomic": 0.08168713285863728,
"volume": 171.38562108952382,
"volume_molar": 7.372202388865264,
"formula_full": "Cr2 Si2 O10",
"formula_reduced": "CrSiO5",
"formula_anonymous": "ABC5",
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"spacegroup": 1
},
{
"id": "jvasp-12688",
"created_at": "2022-09-04T14:37:27.086880Z",
"updated_at": "2022-09-04T14:37:27.086898Z",
"structure_string": "Cr2 Si4 O12\n1.0\n6.188951 0.034386 -1.664126\n-0.247509 6.184095 1.664126\n0.004567 -0.004365 5.328100\nCr Si O\n2 4 12\ndirect\n0.094627 0.094628 0.750000 Cr\n0.905373 0.905375 0.249999 Cr\n0.786874 0.388943 0.247335 Si\n0.213126 0.611059 0.752665 Si\n0.611058 0.213127 0.747335 Si\n0.388942 0.786875 0.252665 Si\n0.814317 0.040388 0.865954 O\n0.630779 0.350588 0.452629 O\n0.350586 0.630779 0.047371 O\n0.372917 0.094508 0.721737 O\n0.627084 0.905494 0.278262 O\n0.369222 0.649415 0.547371 O\n0.094507 0.372917 0.778262 O\n0.185683 0.959615 0.134045 O\n0.040386 0.814318 0.634045 O\n0.959614 0.185684 0.365954 O\n0.905493 0.627085 0.221737 O\n0.649414 0.369223 0.952629 O\n",
"nsites": 18,
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"density": 3.3227876477885037,
"density_atomic": 0.0882100152267086,
"volume": 204.0584615447372,
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"formula_full": "Cr2 Si4 O12",
"formula_reduced": "Cr(SiO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-31826",
"created_at": "2022-09-04T14:37:59.102949Z",
"updated_at": "2022-09-04T14:37:59.102978Z",
"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n6.279703 -0.019343 -0.021728\n-0.670556 6.243828 -0.021728\n-0.670556 -0.744118 6.199366\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Si\n0.422603 0.192834 0.062127 H\n0.821592 0.324845 0.225159 H\n0.937871 0.577397 0.807166 H\n0.807165 0.937873 0.577396 H\n0.774840 0.178408 0.675155 H\n0.675154 0.774842 0.178407 H\n0.324844 0.225159 0.821593 H\n0.225158 0.821593 0.324845 H\n0.577395 0.807167 0.937873 H\n0.062127 0.422604 0.192834 H\n0.178407 0.675155 0.774841 H\n0.192833 0.062128 0.422604 H\n0.938510 0.314401 0.133441 O\n0.061489 0.685599 0.866559 O\n0.133440 0.938511 0.314400 O\n0.314400 0.133441 0.938511 O\n0.685599 0.866560 0.061489 O\n0.866558 0.061490 0.685599 O\n0.292775 0.328890 0.569410 F\n0.707223 0.671111 0.430590 F\n0.671109 0.430591 0.707224 F\n0.569409 0.292776 0.328890 F\n0.430590 0.707224 0.671110 F\n0.328889 0.569410 0.292776 F\n",
"nsites": 26,
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],
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"density_atomic": 0.10708874127065832,
"volume": 242.78929504164267,
"volume_molar": 5.6235050375459315,
"formula_full": "Cr1 Si1 H12 O6 F6",
"formula_reduced": "CrSiH12(OF)6",
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{
"id": "jvasp-75732",
"created_at": "2022-09-04T14:35:46.601865Z",
"updated_at": "2022-09-04T14:35:46.601890Z",
"structure_string": "Cr1 Si2 As1\n1.0\n0.000000 3.177204 3.177204\n3.177204 -0.000000 3.177204\n3.177204 3.177204 0.000000\nCr Si As\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Cr\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.499999 0.499999 0.499999 As\n",
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],
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"density": 4.7396398349648345,
"density_atomic": 0.062358361270193466,
"volume": 64.14536749399717,
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"formula_full": "Cr1 Si2 As1",
"formula_reduced": "CrSi2As",
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},
{
"id": "jvasp-7740",
"created_at": "2022-09-04T14:37:06.162105Z",
"updated_at": "2022-09-04T14:37:06.162141Z",
"structure_string": "Cr3 Si6\n1.0\n2.217227 -3.840349 0.000000\n2.217227 3.840349 0.000000\n-0.000000 -0.000000 6.389550\nCr Si\n3 6\ndirect\n0.500000 0.000000 0.500000 Cr\n0.500001 0.500001 0.833333 Cr\n0.000000 0.500000 0.166667 Cr\n0.332816 0.166409 0.166667 Si\n0.166409 0.833592 0.833333 Si\n0.166409 0.332816 0.500000 Si\n0.667185 0.833593 0.166667 Si\n0.833592 0.166409 0.833333 Si\n0.833593 0.667185 0.500000 Si\n",
"nsites": 9,
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"volume": 108.81308435766691,
"volume_molar": 7.280974561462492,
"formula_full": "Cr3 Si6",
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"spacegroup": 180
},
{
"id": "jvasp-7697",
"created_at": "2022-09-04T14:37:06.276442Z",
"updated_at": "2022-09-04T14:37:06.276466Z",
"structure_string": "Cr3 Si6\n1.0\n2.217226 -3.840350 -0.000000\n2.217226 3.840350 0.000000\n-0.000000 -0.000000 6.389554\nCr Si\n3 6\ndirect\n0.000000 0.500000 0.833333 Cr\n0.500000 0.000000 0.500000 Cr\n0.500001 0.500001 0.166667 Cr\n0.833593 0.166409 0.166667 Si\n0.166408 0.332816 0.500000 Si\n0.667185 0.833593 0.833333 Si\n0.166409 0.833593 0.166667 Si\n0.833593 0.667185 0.500000 Si\n0.332816 0.166408 0.833333 Si\n",
"nsites": 9,
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"density": 4.952040964363969,
"density_atomic": 0.0827106053883069,
"volume": 108.81313173500678,
"volume_molar": 7.2809777316070425,
"formula_full": "Cr3 Si6",
"formula_reduced": "CrSi2",
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"spacegroup": 181
}
]
}