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{
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"results": [
{
"id": "jvasp-97474",
"created_at": "2022-09-04T14:36:04.598959Z",
"updated_at": "2022-09-04T14:36:04.598980Z",
"structure_string": "H24 W6 C8 N2 Cl18\n1.0\n10.667366 0.000000 0.000000\n-5.333683 9.238209 -0.000000\n0.000000 -0.000000 8.416756\nH W C N Cl\n24 6 8 2 18\ndirect\n0.875120 0.353414 0.692245 H\n0.478295 0.124880 0.692245 H\n0.277348 0.554696 0.071600 H\n0.521706 0.646586 0.307755 H\n0.646586 0.124880 0.692245 H\n0.819144 0.409572 0.518120 H\n0.353414 0.478294 0.307755 H\n0.590428 0.180856 0.518120 H\n0.445305 0.722652 0.071600 H\n0.124881 0.646586 0.307755 H\n0.277348 0.722652 0.071600 H\n0.180856 0.590428 0.481880 H\n0.478295 0.353414 0.692245 H\n0.124881 0.478294 0.307755 H\n0.554696 0.277348 0.928400 H\n0.521706 0.875120 0.307755 H\n0.353414 0.875120 0.307755 H\n0.590428 0.409572 0.518120 H\n0.722653 0.445305 0.928400 H\n0.409572 0.590428 0.481880 H\n0.646586 0.521706 0.692245 H\n0.409572 0.819144 0.481880 H\n0.722653 0.277348 0.928400 H\n0.875120 0.521706 0.692245 H\n0.813917 0.906958 0.871600 W\n0.093042 0.186083 0.871600 W\n0.093042 0.906958 0.871600 W\n0.906959 0.813917 0.128400 W\n0.186083 0.093042 0.128400 W\n0.906959 0.093042 0.128400 W\n0.666667 0.333333 0.886671 C\n0.589575 0.179150 0.648008 C\n0.179150 0.589575 0.351992 C\n0.589575 0.410425 0.648008 C\n0.333333 0.666667 0.113330 C\n0.410425 0.589575 0.351992 C\n0.410425 0.820850 0.351992 C\n0.820850 0.410425 0.648008 C\n0.666667 0.333333 0.707625 N\n0.333333 0.666667 0.292376 N\n0.896787 0.793573 0.679356 Cl\n0.103214 0.206427 0.320645 Cl\n0.206427 0.103214 0.679356 Cl\n0.326366 0.000000 0.000000 Cl\n0.673634 0.673634 0.000000 Cl\n0.000000 0.326366 0.000000 Cl\n0.103214 0.896787 0.320645 Cl\n0.201055 0.798945 0.698735 Cl\n0.201055 0.402110 0.698735 Cl\n0.798945 0.201055 0.301265 Cl\n0.798946 0.597890 0.301265 Cl\n0.793574 0.896787 0.320645 Cl\n0.000000 0.673634 0.000000 Cl\n0.673634 0.000000 0.000000 Cl\n0.597891 0.798945 0.698735 Cl\n0.326366 0.326366 0.000000 Cl\n0.402110 0.201055 0.301265 Cl\n0.896787 0.103214 0.679356 Cl\n",
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{
"id": "jvasp-58890",
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"updated_at": "2022-09-04T14:37:02.015438Z",
"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398569 0.014615 0.073483\n0.073025 9.398297 0.073483\n0.014706 0.014615 9.398845\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866717 0.250000 Rb\n0.250001 0.633285 0.866716 Rb\n0.866716 0.250001 0.633284 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133284 Rb\n0.133285 0.750000 0.366716 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572770 0.440809 0.808498 Br\n0.191502 0.427231 0.559192 Br\n0.559192 0.191503 0.427230 Br\n0.427231 0.559192 0.191502 Br\n0.927231 0.691503 0.059191 Br\n0.059192 0.927231 0.691502 Br\n0.691502 0.059193 0.927231 Br\n0.808499 0.572771 0.440808 Br\n0.440809 0.808499 0.572770 Br\n0.308499 0.940809 0.072769 Br\n0.072770 0.308499 0.940809 Br\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:37:09.392729Z",
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"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398571 0.014615 0.073483\n0.073025 9.398299 0.073483\n0.014706 0.014615 9.398847\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866716 0.250000 Rb\n0.250001 0.633285 0.866715 Rb\n0.866715 0.250001 0.633285 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133285 Rb\n0.133285 0.750000 0.366715 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572769 0.440810 0.808498 Br\n0.191502 0.427231 0.559191 Br\n0.559191 0.191502 0.427231 Br\n0.427231 0.559191 0.191501 Br\n0.927231 0.691502 0.059190 Br\n0.059191 0.927232 0.691502 Br\n0.691502 0.059192 0.927231 Br\n0.808499 0.572770 0.440809 Br\n0.440810 0.808499 0.572769 Br\n0.308499 0.940810 0.072769 Br\n0.072769 0.308499 0.940810 Br\n",
"nsites": 22,
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"formula_full": "Rb8 Pb2 Br12",
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{
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"structure_string": "Tl12 S2 I8\n1.0\n9.249408 0.000000 0.000000\n0.000000 9.249408 0.000000\n0.000000 0.000000 9.708252\nTl S I\n12 2 8\ndirect\n0.690813 0.890943 0.500000 Tl\n0.500000 0.500000 0.700221 Tl\n0.000000 0.000000 0.799779 Tl\n0.390943 0.190813 0.000000 Tl\n0.809187 0.390943 0.000000 Tl\n0.190813 0.609057 0.000000 Tl\n0.890943 0.309187 0.500000 Tl\n0.109057 0.690813 0.500000 Tl\n0.609057 0.809187 0.000000 Tl\n0.309187 0.109057 0.500000 Tl\n0.500000 0.500000 0.299779 Tl\n0.000000 0.000000 0.200221 Tl\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.161768 0.338232 0.250000 I\n0.661768 0.161768 0.250000 I\n0.338232 0.838232 0.250000 I\n0.838232 0.661768 0.250000 I\n0.838232 0.661768 0.750000 I\n0.338232 0.838232 0.750000 I\n0.661768 0.161768 0.750000 I\n0.161768 0.338232 0.750000 I\n",
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{
"id": "jvasp-98736",
"created_at": "2022-09-04T14:36:00.204870Z",
"updated_at": "2022-09-04T14:36:00.204899Z",
"structure_string": "Nd20 Ir12\n1.0\n6.590318 -0.000000 0.000000\n0.000000 11.226961 -0.000000\n-0.000000 0.000000 11.226961\nNd Ir\n20 12\ndirect\n0.118055 0.042096 0.340158 Nd\n0.500000 0.750000 0.250000 Nd\n0.500000 0.250000 0.750000 Nd\n0.000000 0.250000 0.750000 Nd\n0.000000 0.750000 0.250000 Nd\n0.618055 0.159842 0.457904 Nd\n0.618055 0.042096 0.159842 Nd\n0.618055 0.457904 0.340158 Nd\n0.881945 0.542096 0.840157 Nd\n0.881945 0.659842 0.542096 Nd\n0.618055 0.340158 0.042096 Nd\n0.881945 0.957904 0.659842 Nd\n0.381945 0.659842 0.957904 Nd\n0.381945 0.840157 0.542096 Nd\n0.381945 0.957904 0.840157 Nd\n0.381945 0.542096 0.659842 Nd\n0.118055 0.457904 0.159842 Nd\n0.118055 0.340158 0.457904 Nd\n0.118055 0.159842 0.042096 Nd\n0.881945 0.840157 0.957904 Nd\n0.118939 0.750000 0.750000 Ir\n0.381061 0.250000 0.250000 Ir\n0.750000 0.096303 0.903697 Ir\n0.750000 0.596303 0.096303 Ir\n0.750000 0.903697 0.403697 Ir\n0.250000 0.096303 0.596303 Ir\n0.250000 0.903697 0.096303 Ir\n0.250000 0.403697 0.903697 Ir\n0.250000 0.596303 0.403697 Ir\n0.618939 0.750000 0.750000 Ir\n0.750000 0.403697 0.596303 Ir\n0.881061 0.250000 0.250000 Ir\n",
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{
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"updated_at": "2022-09-04T14:36:46.881821Z",
"structure_string": "Th4 I16\n1.0\n7.676716 0.000000 -1.181025\n0.000000 8.109131 0.000000\n0.008588 0.000000 13.348565\nTh I\n4 16\ndirect\n0.823794 0.983444 0.816999 Th\n0.176207 0.016556 0.183001 Th\n0.323793 0.516556 0.316999 Th\n0.676207 0.483444 0.683001 Th\n0.170597 0.193166 0.401743 I\n0.329403 0.693166 0.098257 I\n0.829404 0.806834 0.598257 I\n0.670598 0.306834 0.901743 I\n-0.000870 0.754168 0.318766 I\n0.500871 0.254168 0.181234 I\n0.499750 0.866578 0.350280 I\n0.691758 0.408222 0.441896 I\n0.808243 0.908222 0.058105 I\n0.308243 0.591778 0.558104 I\n0.191758 0.091778 0.941895 I\n-0.000251 0.633422 0.850279 I\n0.500251 0.133422 0.649720 I\n0.000251 0.366578 0.149720 I\n0.499130 0.745832 0.818766 I\n0.000871 0.245832 0.681234 I\n",
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{
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"updated_at": "2022-09-04T14:37:14.848260Z",
"structure_string": "Mg1 Cu1 Pd2\n1.0\n-8.416734 -0.000000 -4.859404\n-8.970399 -0.003634 5.818379\n-5.793998 8.980585 0.316692\nMg Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Cu\n0.744999 0.000000 0.000000 Pd\n0.255000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Mg1 Cu1 Pd2\n1.0\n-8.416734 -0.000000 -4.859404\n-8.970399 -0.003634 5.818379\n-5.793998 8.980585 0.316692\nMg Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Cu\n0.744999 0.000000 0.000000 Pd\n0.255000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:37:11.981952Z",
"updated_at": "2022-09-04T14:37:11.981974Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n7.590095 -0.000000 0.000000\n-0.000000 7.590095 0.000000\n0.000000 0.000000 14.435256\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332528 Ca\n0.000000 0.000000 0.667472 Ca\n0.500000 0.500000 0.167472 Ca\n0.500000 0.500000 0.832528 Ca\n0.815641 0.184358 0.500000 I\n0.684358 0.684358 0.000000 I\n0.707897 0.707897 0.680251 I\n0.707897 0.707897 0.319749 I\n0.292102 0.292102 0.680251 I\n0.184358 0.815641 0.500000 I\n0.315641 0.315641 0.000000 I\n0.792102 0.207898 0.180251 I\n0.207898 0.792102 0.819749 I\n0.207898 0.792102 0.180251 I\n0.292102 0.292102 0.319749 I\n0.792102 0.207898 0.819749 I\n",
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{
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{
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"created_at": "2022-09-04T14:38:26.216981Z",
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"structure_string": "K12 Sb4 S12\n1.0\n9.408350 -0.000000 0.000000\n0.000000 9.408350 0.000000\n-0.000000 -0.000000 9.408350\nK Sb S\n12 4 12\ndirect\n0.439132 0.939132 0.560868 K\n0.939132 0.560868 0.439132 K\n0.560868 0.439132 0.939132 K\n0.060868 0.060868 0.060868 K\n0.931594 0.431594 0.068406 K\n0.431594 0.068406 0.931594 K\n0.068406 0.931594 0.431594 K\n0.568406 0.568406 0.568406 K\n0.677956 0.177956 0.322044 K\n0.177956 0.322044 0.677956 K\n0.322044 0.677956 0.177956 K\n0.822044 0.822044 0.822044 K\n0.281612 0.281612 0.281612 Sb\n0.781612 0.218388 0.718388 Sb\n0.718388 0.781612 0.218388 Sb\n0.218388 0.718388 0.781612 Sb\n0.146494 0.969685 0.752368 S\n0.247632 0.646494 0.530315 S\n0.469685 0.747632 0.853506 S\n0.646494 0.530315 0.247632 S\n0.747632 0.853506 0.469685 S\n0.969685 0.752368 0.146494 S\n0.853506 0.469685 0.747632 S\n0.752368 0.146494 0.969685 S\n0.530315 0.247632 0.646494 S\n0.353506 0.030315 0.252368 S\n0.252368 0.353506 0.030315 S\n0.030315 0.252368 0.353506 S\n",
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{
"id": "jvasp-23039",
"created_at": "2022-09-04T14:38:29.228805Z",
"updated_at": "2022-09-04T14:38:29.228828Z",
"structure_string": "Na8 Si8 S20\n1.0\n8.960593 0.051019 -0.000000\n0.023503 8.960708 -0.000000\n0.000000 -0.000000 10.374666\nNa Si S\n8 8 20\ndirect\n0.914261 0.416470 0.750000 Na\n0.849314 0.849315 0.500000 Na\n0.849314 0.849315 0.000000 Na\n0.150685 0.150685 0.500000 Na\n0.583530 0.085739 0.750000 Na\n0.416469 0.914262 0.250000 Na\n0.085738 0.583531 0.250000 Na\n0.150685 0.150685 0.000000 Na\n0.254212 0.745788 0.917957 Si\n0.315508 0.412275 0.750000 Si\n0.745787 0.254212 0.417957 Si\n0.745787 0.254212 0.082044 Si\n0.587725 0.684492 0.750000 Si\n0.412275 0.315509 0.250000 Si\n0.684491 0.587725 0.250000 Si\n0.254212 0.745788 0.582044 Si\n0.725157 0.813663 0.250000 S\n0.447558 0.552442 0.250000 S\n0.492576 0.789636 0.920455 S\n0.507423 0.210365 0.420455 S\n0.789635 0.492577 0.079545 S\n0.210364 0.507424 0.579546 S\n0.507423 0.210365 0.079545 S\n0.274843 0.186337 0.750000 S\n0.186337 0.274843 0.250000 S\n0.789635 0.492577 0.420455 S\n0.158138 0.841862 0.419914 S\n0.841862 0.158138 0.919914 S\n0.841862 0.158138 0.580087 S\n0.158138 0.841862 0.080087 S\n0.845451 0.154549 0.250000 S\n0.210364 0.507424 0.920455 S\n0.552441 0.447559 0.750000 S\n0.492576 0.789636 0.579546 S\n0.813663 0.725158 0.750000 S\n0.154549 0.845451 0.750000 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Si",
"S"
],
"chemical_system": "Na-S-Si",
"density": 2.092913161568025,
"density_atomic": 0.04321711637522505,
"volume": 833.0032871105119,
"volume_molar": 13.934619579228322,
"formula_full": "Na8 Si8 S20",
"formula_reduced": "Na2Si2S5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.7734628,
"spacegroup": 63
}
]
}