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{
"id": "jvasp-55673",
"created_at": "2022-09-04T14:38:10.120203Z",
"updated_at": "2022-09-04T14:38:10.120214Z",
"structure_string": "Na6 In2 Cl12\n1.0\n3.438068 -5.954909 0.000000\n3.438068 5.954909 0.000000\n-0.000000 0.000000 12.414931\nNa In Cl\n6 2 12\ndirect\n0.333333 0.666667 0.038671 Na\n0.333333 0.666667 0.461329 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.961329 Na\n0.666667 0.333333 0.538671 Na\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.955862 0.640397 0.372577 Cl\n0.359603 0.315466 0.372577 Cl\n0.044138 0.684534 0.872577 Cl\n0.315466 0.359603 0.872577 Cl\n0.640397 0.955862 0.872577 Cl\n0.955862 0.315466 0.127422 Cl\n0.640397 0.684534 0.627422 Cl\n0.684534 0.640397 0.127422 Cl\n0.044138 0.359603 0.627422 Cl\n0.359603 0.044138 0.127422 Cl\n0.315466 0.955862 0.627422 Cl\n0.684534 0.044138 0.372577 Cl\n",
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{
"id": "jvasp-29582",
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"updated_at": "2022-09-04T14:38:01.779913Z",
"structure_string": "Cd4 Hg4 As4 Br4\n1.0\n4.775161 0.000000 0.000000\n0.000000 11.071190 -0.000000\n0.000000 -0.000000 9.617108\nCd Hg As Br\n4 4 4 4\ndirect\n0.000000 0.924757 0.713109 Cd\n0.000000 0.575243 0.713109 Cd\n0.000000 0.075243 0.286891 Cd\n0.000000 0.424757 0.286891 Cd\n0.500000 0.250000 0.731715 Hg\n0.500000 0.750000 0.268285 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.020869 0.735428 As\n0.500000 0.979131 0.264572 As\n0.500000 0.479131 0.735428 As\n0.500000 0.520869 0.264572 As\n0.000000 0.250000 0.489586 Br\n0.000000 0.750000 0.510414 Br\n0.000000 0.750000 0.928719 Br\n0.000000 0.250000 0.071281 Br\n",
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{
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"created_at": "2022-09-04T14:38:18.119327Z",
"updated_at": "2022-09-04T14:38:18.119351Z",
"structure_string": "Ca4 Ni4 P8 O28\n1.0\n0.000000 7.278300 -0.027866\n8.669420 0.000000 0.000000\n0.000000 -4.080511 -8.050480\nCa Ni P O\n4 4 8 28\ndirect\n0.266112 0.952979 0.104860 Ca\n0.733889 0.452979 0.395140 Ca\n0.266112 0.547021 0.604860 Ca\n0.733889 0.047021 0.895141 Ca\n0.771521 0.070778 0.381683 Ni\n0.228479 0.929222 0.618317 Ni\n0.228479 0.570778 0.118317 Ni\n0.771521 0.429222 0.881683 Ni\n0.041686 0.272424 0.233998 P\n0.524898 0.753476 0.463919 P\n0.041686 0.227576 0.733998 P\n0.524898 0.746524 0.963919 P\n0.958315 0.772424 0.266002 P\n0.475102 0.253476 0.036082 P\n0.958315 0.727576 0.766002 P\n0.475102 0.246524 0.536082 P\n0.053703 0.124689 0.147775 O\n0.885386 0.236017 0.803856 O\n0.458370 0.894441 0.857569 O\n0.609442 0.276532 0.947982 O\n0.390559 0.723468 0.052019 O\n0.541630 0.394441 0.642431 O\n0.458370 0.605559 0.357569 O\n0.053704 0.375311 0.647775 O\n0.114615 0.736017 0.696145 O\n0.443219 0.104716 0.620856 O\n0.986546 0.582461 0.873870 O\n0.556781 0.895284 0.379145 O\n0.254383 0.307817 0.396307 O\n0.013455 0.082461 0.626131 O\n0.114615 0.763983 0.196145 O\n0.013455 0.417539 0.126131 O\n0.986546 0.917539 0.373870 O\n0.609442 0.223468 0.447982 O\n0.541630 0.105559 0.142431 O\n0.556781 0.604716 0.879145 O\n0.390559 0.776532 0.552019 O\n0.745617 0.807817 0.103694 O\n0.443219 0.395284 0.120856 O\n0.946297 0.875311 0.852226 O\n0.946297 0.624689 0.352226 O\n0.254383 0.192183 0.896307 O\n0.885386 0.263983 0.303856 O\n0.745617 0.692183 0.603694 O\n",
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{
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"updated_at": "2022-09-04T14:38:28.799521Z",
"structure_string": "Tl4 Sn4 F28\n1.0\n0.000000 8.753627 0.051295\n5.409093 0.000000 0.000000\n0.000000 -5.527696 -10.783338\nTl Sn F\n4 4 28\ndirect\n0.813638 0.762365 0.736710 Tl\n0.186362 0.262365 0.763290 Tl\n0.186362 0.237635 0.263290 Tl\n0.813638 0.737634 0.236710 Tl\n0.728720 0.235368 0.458564 Sn\n0.271281 0.735367 0.041436 Sn\n0.271280 0.764632 0.541437 Sn\n0.728720 0.264632 0.958564 Sn\n0.014735 0.746591 0.452418 F\n0.728489 0.048953 0.313826 F\n0.271511 0.548953 0.186174 F\n0.271511 0.951046 0.686174 F\n0.728489 0.451046 0.813826 F\n0.297261 0.464735 0.644477 F\n0.702739 0.535265 0.355523 F\n0.702739 0.964734 0.855523 F\n0.985265 0.246591 0.047582 F\n0.957050 0.115919 0.772065 F\n0.042950 0.615919 0.727936 F\n0.297261 0.035265 0.144477 F\n0.985265 0.253408 0.547582 F\n0.474442 0.173893 0.375810 F\n0.525559 0.826106 0.624190 F\n0.474441 0.326107 0.875810 F\n0.042951 0.884080 0.227936 F\n0.525559 0.673893 0.124190 F\n0.702280 0.427782 0.588395 F\n0.297720 0.927782 0.911605 F\n0.297720 0.572217 0.411605 F\n0.702280 0.072217 0.088395 F\n0.755526 0.591756 0.043736 F\n0.244475 0.091756 0.456265 F\n0.244475 0.408243 0.956265 F\n0.755526 0.908243 0.543736 F\n0.014735 0.753408 0.952418 F\n0.957050 0.384081 0.272065 F\n",
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{
"id": "jvasp-55030",
"created_at": "2022-09-04T14:38:31.803944Z",
"updated_at": "2022-09-04T14:38:31.803970Z",
"structure_string": "Dy12 Al8\n1.0\n8.211412 0.000000 0.000000\n-0.000000 8.211412 0.000000\n0.000000 0.000000 7.549840\nDy Al\n12 8\ndirect\n0.500000 0.000000 0.506190 Dy\n0.350479 0.649520 0.756197 Dy\n0.796992 0.796992 0.756209 Dy\n0.000000 0.500000 0.006190 Dy\n0.703008 0.296992 0.256209 Dy\n0.149521 0.149521 0.256196 Dy\n0.850479 0.850479 0.256196 Dy\n0.203008 0.203008 0.756209 Dy\n0.296992 0.703008 0.256209 Dy\n0.000000 0.500000 0.506190 Dy\n0.649520 0.350479 0.756197 Dy\n0.500000 0.000000 0.006190 Dy\n0.880665 0.119335 0.562153 Al\n0.619335 0.619335 0.062153 Al\n0.619341 0.619341 0.450250 Al\n0.119335 0.880665 0.562153 Al\n0.119341 0.880659 0.950250 Al\n0.380665 0.380665 0.062153 Al\n0.880659 0.119341 0.950250 Al\n0.380659 0.380659 0.450250 Al\n",
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{
"id": "jvasp-56049",
"created_at": "2022-09-04T14:37:19.562313Z",
"updated_at": "2022-09-04T14:37:19.562342Z",
"structure_string": "Sr4 I8\n1.0\n4.896662 0.000000 0.000000\n-0.000000 8.425202 0.000000\n0.000000 0.000000 12.342198\nSr I\n4 8\ndirect\n0.250000 0.130863 0.170970 Sr\n0.750000 0.630863 0.329030 Sr\n0.250000 0.369137 0.670971 Sr\n0.750000 0.869136 0.829030 Sr\n0.250000 0.373073 0.392778 I\n0.250000 0.882406 0.381020 I\n0.750000 0.382406 0.118980 I\n0.250000 0.617593 0.881020 I\n0.250000 0.126927 0.892778 I\n0.750000 0.873073 0.107222 I\n0.750000 0.117594 0.618980 I\n0.750000 0.626926 0.607222 I\n",
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{
"id": "jvasp-4279",
"created_at": "2022-09-04T14:37:14.558687Z",
"updated_at": "2022-09-04T14:37:14.558703Z",
"structure_string": "P4 Br12\n1.0\n6.470598 0.000000 0.000000\n0.000000 7.815455 0.000000\n0.000000 0.000000 10.070020\nP Br\n4 12\ndirect\n0.528710 0.030612 0.250000 P\n0.028710 0.469388 0.750000 P\n0.971290 0.530612 0.250000 P\n0.471290 0.969387 0.750000 P\n0.644266 0.192476 0.078836 Br\n0.144266 0.307524 0.921164 Br\n0.855734 0.692476 0.421164 Br\n0.355734 0.807523 0.578836 Br\n0.355734 0.807523 0.921164 Br\n0.855734 0.692476 0.078836 Br\n0.144266 0.307524 0.578836 Br\n0.644266 0.192476 0.421164 Br\n0.185426 0.091400 0.250000 Br\n0.685426 0.408599 0.750000 Br\n0.314574 0.591400 0.250000 Br\n0.814574 0.908599 0.750000 Br\n",
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{
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"created_at": "2022-09-04T14:37:44.571765Z",
"updated_at": "2022-09-04T14:37:44.571795Z",
"structure_string": "Ag4 Hg8 P4 O16\n1.0\n6.293411 0.000000 0.000000\n0.000000 8.688215 -0.000000\n0.000000 0.000000 9.314363\nAg Hg P O\n4 8 4 16\ndirect\n0.000000 0.526413 0.151968 Ag\n0.000000 0.026413 0.348032 Ag\n0.000000 0.973588 0.651967 Ag\n0.000000 0.473587 0.848032 Ag\n0.212127 0.753385 0.472349 Hg\n0.787873 0.746616 0.972348 Hg\n0.787873 0.253384 0.027651 Hg\n0.787873 0.246616 0.527651 Hg\n0.212127 0.246616 0.527651 Hg\n0.212127 0.253384 0.027651 Hg\n0.212127 0.746616 0.972348 Hg\n0.787873 0.753385 0.472349 Hg\n0.500000 0.040056 0.781869 P\n0.500000 0.959945 0.218131 P\n0.500000 0.459945 0.281869 P\n0.500000 0.540056 0.718131 P\n0.500000 0.666839 0.597766 O\n0.500000 0.384713 0.130331 O\n0.707988 0.054181 0.201795 O\n0.292012 0.554181 0.298205 O\n0.500000 0.615287 0.869669 O\n0.707988 0.945820 0.798204 O\n0.500000 0.884713 0.369669 O\n0.292012 0.945820 0.798204 O\n0.707988 0.445819 0.701795 O\n0.500000 0.166838 0.902233 O\n0.500000 0.833162 0.097766 O\n0.500000 0.115287 0.630330 O\n0.292012 0.054181 0.201795 O\n0.707988 0.554181 0.298205 O\n0.500000 0.333162 0.402233 O\n0.292012 0.445819 0.701795 O\n",
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{
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"created_at": "2022-09-04T14:38:26.172044Z",
"updated_at": "2022-09-04T14:38:26.172061Z",
"structure_string": "Pr12 Co6 Pb1\n1.0\n8.215895 -0.000000 -2.904758\n-4.107948 7.115174 -2.904758\n-0.000000 -0.000000 8.714273\nPr Co Pb\n12 6 1\ndirect\n0.807024 0.693588 0.500611 Pr\n0.886564 0.192976 0.693587 Pr\n0.113436 0.807024 0.306411 Pr\n0.500612 0.807024 0.693587 Pr\n0.306412 0.113436 0.807024 Pr\n0.693588 0.886563 0.192975 Pr\n0.499388 0.192976 0.306412 Pr\n0.693588 0.500612 0.807023 Pr\n0.807024 0.306412 0.113436 Pr\n0.192976 0.693588 0.886563 Pr\n0.192976 0.306412 0.499388 Pr\n0.306412 0.499388 0.192976 Pr\n0.500000 0.110642 0.610642 Co\n0.889358 0.389358 0.500000 Co\n0.110642 0.610641 0.499999 Co\n0.389358 0.500000 0.889358 Co\n0.610642 0.500000 0.110641 Co\n0.500000 0.889358 0.389357 Co\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-57180",
"created_at": "2022-09-04T14:37:37.080354Z",
"updated_at": "2022-09-04T14:37:37.080367Z",
"structure_string": "Dy6 Cu2 Sn2 S14\n1.0\n4.859604 -8.417082 -0.000000\n4.859604 8.417082 -0.000000\n0.000000 0.000000 6.227632\nDy Cu Sn S\n6 2 2 14\ndirect\n0.846733 0.206805 0.266764 Dy\n0.153266 0.793194 0.766764 Dy\n0.793194 0.639927 0.266764 Dy\n0.639927 0.846733 0.766764 Dy\n0.360072 0.153266 0.266764 Dy\n0.206805 0.360072 0.766764 Dy\n0.000000 0.000000 0.151057 Cu\n0.000000 0.000000 0.651056 Cu\n0.666667 0.333333 0.830785 Sn\n0.333333 0.666667 0.330785 Sn\n0.117517 0.853528 0.188101 S\n0.080069 0.520792 0.513572 S\n0.853528 0.736009 0.688100 S\n0.440722 0.919930 0.513572 S\n0.882482 0.146471 0.688100 S\n0.520791 0.440722 0.013573 S\n0.479208 0.559277 0.513572 S\n0.333333 0.666667 0.945244 S\n0.146471 0.263990 0.188101 S\n0.559277 0.080069 0.013573 S\n0.736009 0.882482 0.188101 S\n0.666667 0.333333 0.445245 S\n0.263990 0.117517 0.688100 S\n0.919930 0.479208 0.013573 S\n",
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{
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"created_at": "2022-09-04T14:38:36.293857Z",
"updated_at": "2022-09-04T14:38:36.293873Z",
"structure_string": "Sr6 B4 S12\n1.0\n5.982843 -0.004553 1.083207\n2.317609 5.515715 1.083207\n0.003682 0.002445 15.438739\nSr B S\n6 4 12\ndirect\n0.022525 0.977475 0.750000 Sr\n0.353068 0.321094 0.586863 Sr\n0.678906 0.646933 0.913138 Sr\n0.646931 0.678908 0.413138 Sr\n0.321093 0.353069 0.086863 Sr\n0.977473 0.022527 0.250000 Sr\n0.532705 0.744408 0.134943 B\n0.744406 0.532707 0.634943 B\n0.467293 0.255594 0.865058 B\n0.255593 0.467295 0.365058 B\n0.473620 0.082382 0.779610 S\n0.082381 0.473622 0.279610 S\n0.526378 0.917620 0.220390 S\n0.124877 0.726554 0.430325 S\n0.232265 0.546269 0.892403 S\n0.546267 0.232267 0.392403 S\n0.767733 0.453733 0.107598 S\n0.875122 0.273449 0.569675 S\n0.726551 0.124879 0.930325 S\n0.273447 0.875124 0.069675 S\n0.917617 0.526380 0.720390 S\n0.453731 0.767736 0.607598 S\n",
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"created_at": "2022-09-04T14:36:38.804487Z",
"updated_at": "2022-09-04T14:36:38.804506Z",
"structure_string": "Tm2 Ag2 P4 Se12\n1.0\n3.301898 -5.719055 0.000000\n3.301898 5.719055 0.000000\n0.000000 0.000000 13.493315\nTm Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.250000 Tm\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.665301 P\n0.666667 0.333333 0.834698 P\n0.333333 0.666667 0.334698 P\n0.333333 0.666667 0.165302 P\n0.980718 0.320387 0.616130 Se\n0.980718 0.660332 0.883869 Se\n0.679613 0.019282 0.883869 Se\n0.339669 0.320387 0.883869 Se\n0.320387 0.339669 0.383870 Se\n0.320387 0.980718 0.116130 Se\n0.019282 0.679613 0.383870 Se\n0.019282 0.339669 0.116130 Se\n0.339669 0.019282 0.616130 Se\n0.660332 0.679613 0.116130 Se\n0.660332 0.980718 0.383870 Se\n0.679613 0.660332 0.616130 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tm",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-P-Se-Tm",
"density": 5.295063730402206,
"density_atomic": 0.03924582062854195,
"volume": 509.6084036386484,
"volume_molar": 15.344667695954186,
"formula_full": "Tm2 Ag2 P4 Se12",
"formula_reduced": "TmAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.7876482709999997,
"spacegroup": 163
}
]
}