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{
"id": "jvasp-120464",
"created_at": "2022-09-04T14:38:50.868723Z",
"updated_at": "2022-09-04T14:38:50.868741Z",
"structure_string": "Th2 Al4 Si2 Au3\n1.0\n12.078642 -0.009338 0.000000\n-11.307841 4.245753 0.000000\n-0.000000 -0.000000 4.290087\nTh Al Si Au\n2 4 2 3\ndirect\n0.821732 0.178266 -0.000000 Th\n0.178266 0.821732 -0.000000 Th\n0.562895 0.437104 -0.000000 Al\n0.437104 0.562895 -0.000000 Al\n0.937567 0.062432 0.500000 Al\n0.062432 0.937567 0.500000 Al\n0.726566 0.273433 0.500000 Si\n0.273433 0.726566 0.500000 Si\n0.622817 0.377181 0.500000 Au\n0.377181 0.622817 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Ba2 Cu3 Cl2 O4\n1.0\n5.214774 0.000000 -1.934844\n-0.717887 5.165124 -1.934844\n0.014685 0.016867 8.034408\nBa Cu Cl O\n2 3 2 4\ndirect\n0.640449 0.640449 0.280900 Ba\n0.359550 0.359550 0.719101 Ba\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 0.000000 Cu\n0.750000 0.250000 0.500001 Cl\n0.250000 0.750000 0.500000 Cl\n0.756153 0.243846 0.000000 O\n0.756152 0.756153 0.000000 O\n0.243846 0.756153 0.000000 O\n0.243846 0.243846 0.000000 O\n",
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{
"id": "jvasp-29495",
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"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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},
{
"id": "jvasp-122064",
"created_at": "2022-09-04T14:38:54.338859Z",
"updated_at": "2022-09-04T14:38:54.338894Z",
"structure_string": "Te4 H4 O6 F8\n1.0\n10.612514 0.025370 5.321965\n9.691711 4.307797 0.901267\n0.006706 -0.031188 6.223231\nTe H O F\n4 4 6 8\ndirect\n0.692235 0.410027 0.082759 Te\n0.814978 0.082758 0.410026 Te\n0.839973 0.557764 0.435022 Te\n0.167241 0.435022 0.557764 Te\n0.437965 0.761113 0.806788 H\n0.994133 0.806788 0.761113 H\n0.488886 0.812036 0.255867 H\n0.443212 0.255866 0.812035 H\n0.526875 0.207421 0.604536 O\n0.661166 0.604537 0.207422 O\n0.042578 0.723125 0.588833 O\n0.645463 0.588833 0.723125 O\n0.537109 0.462891 0.462890 O\n0.787109 0.712891 0.712890 O\n0.565148 0.355088 0.847971 F\n0.231793 0.847972 0.355088 F\n0.894911 0.684852 0.018207 F\n0.402028 0.018206 0.684851 F\n0.211029 0.153191 0.359113 F\n0.276667 0.359114 0.153191 F\n0.096810 0.038970 0.973332 F\n0.890885 0.973334 0.038971 F\n",
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{
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"created_at": "2022-09-04T14:38:32.238525Z",
"updated_at": "2022-09-04T14:38:32.238550Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
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"density_atomic": 0.051709877529222105,
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"formula_full": "Ba6 Cu4 Cl4 O8",
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{
"id": "jvasp-52641",
"created_at": "2022-09-04T14:37:28.212442Z",
"updated_at": "2022-09-04T14:37:28.212472Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
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{
"id": "jvasp-97878",
"created_at": "2022-09-04T14:36:20.035257Z",
"updated_at": "2022-09-04T14:36:20.035283Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
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"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
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{
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"created_at": "2022-09-04T14:38:36.939194Z",
"updated_at": "2022-09-04T14:38:36.939220Z",
"structure_string": "Li2 Ni3 O3 F2\n1.0\n2.920377 0.077164 -10.555789\n0.020481 2.921325 -10.555789\n-0.075681 -0.077164 10.952057\nLi Ni O F\n2 3 3 2\ndirect\n0.701611 0.701608 -0.000002 Li\n0.298390 0.298389 -0.000001 Li\n0.899978 0.899975 -0.000002 Ni\n0.500000 0.499998 -0.000001 Ni\n0.100023 0.100022 -0.000000 Ni\n0.399163 0.399161 -0.000001 O\n0.000000 0.000000 0.000000 O\n0.600838 0.600836 -0.000002 O\n0.204769 0.204769 -0.000001 F\n0.795231 0.795228 -0.000002 F\n",
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"formula_full": "Li2 Ni3 O3 F2",
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{
"id": "jvasp-99654",
"created_at": "2022-09-04T14:36:43.214589Z",
"updated_at": "2022-09-04T14:36:43.214619Z",
"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.717840 0.011809 -1.688869\n-2.813853 5.228779 0.857671\n-0.080463 0.044901 6.652346\nNi P Se S\n2 2 3 3\ndirect\n0.331345 0.670968 0.995184 Ni\n0.665093 0.324312 0.993300 Ni\n0.954759 0.013563 0.829017 P\n0.046559 -0.001045 0.177525 P\n0.568148 0.651854 0.748865 Se\n0.075919 0.634861 0.246395 Se\n0.438531 0.355513 0.249405 Se\n0.270381 0.004816 0.767382 S\n0.722398 -0.001856 0.229689 S\n0.926870 0.347013 0.763240 S\n",
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{
"id": "jvasp-46983",
"created_at": "2022-09-04T14:38:07.519070Z",
"updated_at": "2022-09-04T14:38:07.519095Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
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{
"id": "jvasp-101468",
"created_at": "2022-09-04T14:38:40.877398Z",
"updated_at": "2022-09-04T14:38:40.877425Z",
"structure_string": "Bi2 Sb2 Te3 Se3\n1.0\n4.202424 -0.023185 19.751461\n2.058244 3.663951 19.751461\n-0.039868 -0.023185 20.193538\nBi Sb Te Se\n2 2 3 3\ndirect\n0.199874 0.199875 0.199875 Bi\n0.695621 0.695625 0.695624 Bi\n0.300649 0.300650 0.300650 Sb\n0.804812 0.804817 0.804816 Sb\n0.392751 0.392753 0.392752 Te\n0.605191 0.605194 0.605193 Te\n0.109154 0.109155 0.109154 Te\n0.997796 0.997802 0.997801 Se\n0.501840 0.501843 0.501843 Se\n0.892292 0.892297 0.892296 Se\n",
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"density": 6.73705653292777,
"density_atomic": 0.031667767826949786,
"volume": 315.7784929662721,
"volume_molar": 19.016625336235606,
"formula_full": "Bi2 Sb2 Te3 Se3",
"formula_reduced": "Bi2Sb2(TeSe)3",
"formula_anonymous": "A2B2C3D3",
"energy_above_hull": 1.40191742,
"spacegroup": 160
},
{
"id": "jvasp-23535",
"created_at": "2022-09-04T14:37:39.330345Z",
"updated_at": "2022-09-04T14:37:39.330369Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n3.526872 0.000000 -0.613309\n-0.106652 3.525259 -0.613309\n-0.006854 -0.007065 10.407994\nCe Ni B N\n3 2 2 3\ndirect\n0.626516 0.626515 0.253031 Ce\n0.373485 0.373484 0.746968 Ce\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500000 Ni\n0.750000 0.249999 0.500000 Ni\n0.808549 0.808548 0.617096 B\n0.191452 0.191451 0.382904 B\n0.880971 0.880969 0.761940 N\n0.500000 0.500000 -0.000000 N\n0.119030 0.119030 0.238060 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Ni",
"B",
"N"
],
"chemical_system": "B-Ce-N-Ni",
"density": 7.718815550438544,
"density_atomic": 0.07729560906194036,
"volume": 129.3734549912992,
"volume_molar": 7.791051565651284,
"formula_full": "Ce3 Ni2 B2 N3",
"formula_reduced": "Ce3Ni2B2N3",
"formula_anonymous": "A2B2C3D3",
"energy_above_hull": 3.835517621666668,
"spacegroup": 139
}
]
}