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{
"id": "jvasp-11345",
"created_at": "2022-09-04T14:37:19.588438Z",
"updated_at": "2022-09-04T14:37:19.588455Z",
"structure_string": "Cr4 S8\n1.0\n6.702893 0.145730 0.103782\n3.223655 5.878228 0.104665\n3.223972 1.955144 5.544088\nCr S\n4 8\ndirect\n0.493352 0.519802 0.493466 Cr\n0.493417 0.993474 0.019775 Cr\n0.493450 0.993382 0.493331 Cr\n0.019780 0.993354 0.493413 Cr\n0.248344 0.748420 0.754948 S\n0.248277 0.254940 0.248424 S\n0.754952 0.748276 0.248346 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769711 0.743384 S\n0.743405 0.243377 0.269740 S\n0.743419 0.243460 0.743490 S\n0.269732 0.243450 0.743409 S\n",
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"density": 3.6177975280628893,
"density_atomic": 0.05628420991328527,
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"volume_molar": 10.6995208234744,
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{
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"structure_string": "Cr4 S8\n1.0\n6.702895 0.145737 0.103784\n3.223661 5.878230 0.104670\n3.223977 1.955151 5.544086\nCr S\n4 8\ndirect\n0.493352 0.519803 0.493465 Cr\n0.493415 0.993473 0.019775 Cr\n0.493450 0.993382 0.493330 Cr\n0.019780 0.993354 0.493411 Cr\n0.248343 0.748420 0.754947 S\n0.248277 0.254940 0.248423 S\n0.754951 0.748277 0.248345 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769712 0.743383 S\n0.743405 0.243378 0.269739 S\n0.743419 0.243462 0.743490 S\n0.269731 0.243451 0.743410 S\n",
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"density_atomic": 0.05628425210728722,
"volume": 213.20350809896146,
"volume_molar": 10.699512802481216,
"formula_full": "Cr4 S8",
"formula_reduced": "CrS2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.3307058000000005,
"spacegroup": 216
},
{
"id": "jvasp-33853",
"created_at": "2022-09-04T14:38:07.684205Z",
"updated_at": "2022-09-04T14:38:07.684232Z",
"structure_string": "Cr4 Sb4 S12\n1.0\n3.657658 0.000000 0.000000\n-0.000000 8.793071 0.000000\n0.000000 0.000000 12.778733\nCr Sb S\n4 4 12\ndirect\n0.250000 0.657474 0.455777 Cr\n0.750000 0.342526 0.544222 Cr\n0.250000 0.157474 0.044223 Cr\n0.750000 0.842526 0.955777 Cr\n0.250000 0.021053 0.662203 Sb\n0.250000 0.521053 0.837797 Sb\n0.750000 0.478947 0.162203 Sb\n0.750000 0.978947 0.337797 Sb\n0.750000 0.327140 0.986976 S\n0.750000 0.502178 0.394877 S\n0.750000 0.711753 0.788944 S\n0.250000 0.288247 0.211055 S\n0.250000 0.497822 0.605123 S\n0.750000 0.002178 0.105123 S\n0.250000 0.997822 0.894876 S\n0.250000 0.172860 0.486976 S\n0.750000 0.827140 0.513024 S\n0.250000 0.672860 0.013024 S\n0.750000 0.211753 0.711055 S\n0.250000 0.788247 0.288945 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"S"
],
"chemical_system": "Cr-S-Sb",
"density": 4.362774026107346,
"density_atomic": 0.04866296025163414,
"volume": 410.99020480013615,
"volume_molar": 12.375204321438236,
"formula_full": "Cr4 Sb4 S12",
"formula_reduced": "CrSbS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.4605107000000004,
"spacegroup": 62
},
{
"id": "jvasp-49226",
"created_at": "2022-09-04T14:37:29.035402Z",
"updated_at": "2022-09-04T14:37:29.035429Z",
"structure_string": "Cr4 Sb4 Se12\n1.0\n3.834119 -0.000000 0.000000\n0.000000 9.294049 0.000000\n0.000000 0.000000 13.380821\nCr Sb Se\n4 4 12\ndirect\n0.750000 0.657398 0.043334 Cr\n0.250000 0.342602 0.956666 Cr\n0.750000 0.157398 0.456666 Cr\n0.250000 0.842602 0.543334 Cr\n0.250000 0.975181 0.158463 Sb\n0.750000 0.024819 0.841537 Sb\n0.250000 0.475181 0.341537 Sb\n0.750000 0.524819 0.658463 Sb\n0.250000 0.002889 0.393122 Se\n0.750000 0.997111 0.606878 Se\n0.750000 0.786108 0.211973 Se\n0.250000 0.213892 0.788026 Se\n0.750000 0.286108 0.288026 Se\n0.250000 0.325871 0.517771 Se\n0.250000 0.825872 0.982229 Se\n0.750000 0.174129 0.017771 Se\n0.750000 0.497111 0.893122 Se\n0.750000 0.674129 0.482229 Se\n0.250000 0.713892 0.711973 Se\n0.250000 0.502889 0.106878 Se\n",
"nsites": 20,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Cr-Sb-Se",
"density": 5.720222323483819,
"density_atomic": 0.041944661005715644,
"volume": 476.818730213952,
"volume_molar": 14.35734755176442,
"formula_full": "Cr4 Sb4 Se12",
"formula_reduced": "CrSbSe3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-20809",
"created_at": "2022-09-04T14:38:34.887541Z",
"updated_at": "2022-09-04T14:38:34.887568Z",
"structure_string": "Cr4 Se6\n1.0\n5.619779 0.000610 3.973653\n2.057282 5.229675 3.973653\n0.000896 0.000611 6.882720\nCr Se\n4 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.499999 Cr\n0.324792 0.324792 0.324792 Cr\n0.675208 0.675208 0.675207 Cr\n0.593014 0.907485 0.257215 Se\n0.257216 0.593014 0.907483 Se\n0.907484 0.257216 0.593013 Se\n0.406987 0.092516 0.742784 Se\n0.742784 0.406986 0.092515 Se\n0.092516 0.742785 0.406985 Se\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Cr-Se",
"density": 5.5974952058585865,
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"volume": 202.24460548906043,
"volume_molar": 12.179454822057908,
"formula_full": "Cr4 Se6",
"formula_reduced": "Cr2Se3",
"formula_anonymous": "A2B3",
"energy_above_hull": 2.8271609800000004,
"spacegroup": 148
},
{
"id": "jvasp-11668",
"created_at": "2022-09-04T14:38:11.113328Z",
"updated_at": "2022-09-04T14:38:11.113347Z",
"structure_string": "Cr4 Si2 O8\n1.0\n5.607191 -0.209826 -1.287309\n-3.176080 4.625703 -1.287309\n0.020034 0.036390 6.303406\nCr Si O\n4 2 8\ndirect\n0.777931 0.222067 0.750000 Cr\n0.472067 0.527931 0.750000 Cr\n0.222068 0.777931 0.250000 Cr\n0.527931 0.472068 0.250000 Cr\n0.124999 0.874999 0.750000 Si\n0.874999 0.124999 0.250000 Si\n0.269296 0.223854 0.903846 O\n0.320008 0.865451 0.596154 O\n0.776145 0.730701 0.596154 O\n0.134547 0.679991 0.903845 O\n0.730702 0.776145 0.096154 O\n0.679990 0.134547 0.403845 O\n0.865451 0.320008 0.096154 O\n0.223853 0.269297 0.403845 O\n",
"nsites": 14,
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"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 4.074260383215843,
"density_atomic": 0.08759409609658876,
"volume": 159.82812339957707,
"volume_molar": 6.875053260849306,
"formula_full": "Cr4 Si2 O8",
"formula_reduced": "Cr2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.3561124857142866,
"spacegroup": 70
},
{
"id": "jvasp-14892",
"created_at": "2022-09-04T14:36:38.445052Z",
"updated_at": "2022-09-04T14:36:38.445072Z",
"structure_string": "Cr4 Si4\n1.0\n4.609790 -0.000000 -0.000000\n-0.000000 4.609790 0.000000\n0.000000 -0.000000 4.609790\nCr Si\n4 4\ndirect\n0.862868 0.637132 0.362868 Cr\n0.637132 0.362868 0.862868 Cr\n0.362868 0.862868 0.637132 Cr\n0.137132 0.137132 0.137132 Cr\n0.152795 0.347205 0.652795 Si\n0.347205 0.652795 0.152795 Si\n0.652795 0.152795 0.347205 Si\n0.847205 0.847205 0.847205 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Si"
],
"chemical_system": "Cr-Si",
"density": 5.429982200990382,
"density_atomic": 0.08166699254250455,
"volume": 97.95879278689375,
"volume_molar": 7.374020485529336,
"formula_full": "Cr4 Si4",
"formula_reduced": "CrSi",
"formula_anonymous": "AB",
"energy_above_hull": 2.5477730000000003,
"spacegroup": 198
},
{
"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,
"nelements": 2,
"elements": [
"Cr",
"Sn"
],
"chemical_system": "Cr-Sn",
"density": 8.211543244381822,
"density_atomic": 0.0512594869030268,
"volume": 234.1030065849414,
"volume_molar": 11.748343816614367,
"formula_full": "Cr4 Sn8",
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"formula_anonymous": "AB2",
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"spacegroup": 70
},
{
"id": "jvasp-106824",
"created_at": "2022-09-04T14:36:58.538648Z",
"updated_at": "2022-09-04T14:36:58.538671Z",
"structure_string": "Cr4 Te3 S1\n1.0\n6.022274 -0.014486 -4.244387\n-0.575144 3.764200 -6.307362\n0.027807 0.014486 7.367620\nCr Te S\n4 3 1\ndirect\n0.094048 0.122495 0.971554 Cr\n0.645258 0.615473 0.029785 Cr\n0.414312 0.384526 0.029785 Cr\n0.849059 0.877507 0.971553 Cr\n0.160696 0.500001 0.660696 Te\n0.095962 0.761999 0.333964 Te\n0.571965 0.238002 0.333962 Te\n0.675949 0.000000 0.675949 S\n",
"nsites": 8,
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"elements": [
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"Te",
"S"
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"chemical_system": "Cr-S-Te",
"density": 6.15678614279499,
"density_atomic": 0.047622468987131614,
"volume": 167.98793028059367,
"volume_molar": 12.645587026635019,
"formula_full": "Cr4 Te3 S1",
"formula_reduced": "Cr4Te3S",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.4552316125,
"spacegroup": 44
},
{
"id": "jvasp-109407",
"created_at": "2022-09-04T14:38:27.651969Z",
"updated_at": "2022-09-04T14:38:27.651992Z",
"structure_string": "Cr4 Te3 Se1\n1.0\n4.024893 0.000000 0.000000\n-2.012447 3.485659 0.000000\n-0.000000 -0.000000 12.539463\nCr Te Se\n4 3 1\ndirect\n0.000000 0.000000 0.116831 Cr\n0.000000 0.000000 0.627673 Cr\n0.000000 0.000000 0.372327 Cr\n0.000000 0.000000 0.883169 Cr\n0.666666 0.333333 0.500000 Te\n0.333333 0.666667 0.244371 Te\n0.333333 0.666667 0.755628 Te\n0.666666 0.333333 -0.000000 Se\n",
"nsites": 8,
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"elements": [
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"Te",
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],
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"density": 6.321789236791968,
"density_atomic": 0.04547490613096056,
"volume": 175.92119875874536,
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"formula_full": "Cr4 Te3 Se1",
"formula_reduced": "Cr4Te3Se",
"formula_anonymous": "AB3C4",
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"spacegroup": 187
},
{
"id": "jvasp-90419",
"created_at": "2022-09-04T14:36:04.913247Z",
"updated_at": "2022-09-04T14:36:04.913266Z",
"structure_string": "Cr4 Te4\n1.0\n0.000000 0.000000 -4.118234\n0.000000 -6.337407 -0.000000\n-7.131376 0.000000 0.000000\nCr Te\n4 4\ndirect\n0.749999 0.500018 0.750055 Cr\n0.749999 0.000018 0.749946 Cr\n0.250000 0.499983 0.249945 Cr\n0.250000 -0.000018 0.250055 Cr\n0.749999 0.249957 0.083352 Te\n0.749999 0.749957 0.416649 Te\n0.250000 0.750044 0.916649 Te\n0.250000 0.250044 0.583352 Te\n",
"nsites": 8,
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"elements": [
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"volume": 186.1212472227384,
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"formula_full": "Cr4 Te4",
"formula_reduced": "CrTe",
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"energy_above_hull": 1.9111225833333332,
"spacegroup": 194
},
{
"id": "jvasp-92342",
"created_at": "2022-09-04T14:35:48.575837Z",
"updated_at": "2022-09-04T14:35:48.575862Z",
"structure_string": "Cr4 Te4\n1.0\n4.118170 -0.000000 0.000000\n0.000000 6.336665 0.000000\n0.000000 0.000000 7.131960\nCr Te\n4 4\ndirect\n0.750000 0.999980 0.749991 Cr\n0.250000 0.000020 0.250009 Cr\n0.750000 0.499980 0.750009 Cr\n0.250000 0.500019 0.249991 Cr\n0.750000 0.749995 0.416656 Te\n0.250000 0.250005 0.583344 Te\n0.750000 0.249996 0.083344 Te\n0.250000 0.750004 0.916656 Te\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cr-Te",
"density": 6.409616906665159,
"density_atomic": 0.042984914753664,
"volume": 186.1118033116045,
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"formula_full": "Cr4 Te4",
"formula_reduced": "CrTe",
"formula_anonymous": "AB",
"energy_above_hull": 1.9111025833333333,
"spacegroup": 194
}
]
}