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{
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{
"id": "jvasp-3096",
"created_at": "2022-09-04T14:35:44.345948Z",
"updated_at": "2022-09-04T14:35:44.345984Z",
"structure_string": "Tl2 Sn1 F6\n1.0\n3.048547 -5.280239 0.000000\n3.048547 5.280239 0.000000\n0.000000 0.000000 4.796120\nTl Sn F\n2 1 6\ndirect\n0.666668 0.333333 0.696724 Tl\n0.333333 0.666668 0.303276 Tl\n0.000000 0.000000 0.000000 Sn\n0.841185 0.158816 0.230415 F\n0.317630 0.158815 0.230415 F\n0.841186 0.682371 0.230415 F\n0.158816 0.841185 0.769585 F\n0.682371 0.841186 0.769585 F\n0.158815 0.317630 0.769585 F\n",
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{
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"structure_string": "Ba4 Zn1 Te1\n1.0\n-0.000000 5.043025 5.043025\n5.043025 0.000000 5.043025\n5.043025 5.043025 0.000000\nBa Zn Te\n4 1 1\ndirect\n0.128550 0.623817 0.623817 Ba\n0.623817 0.623817 0.623817 Ba\n0.623817 0.128550 0.623817 Ba\n0.623817 0.623817 0.128550 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n",
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{
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"created_at": "2022-09-04T14:35:53.196715Z",
"updated_at": "2022-09-04T14:35:53.196734Z",
"structure_string": "Ca1 S1\n1.0\n3.480036 -0.000000 2.009200\n1.160012 3.281010 2.009200\n0.000000 0.000000 4.018400\nCa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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{
"id": "jvasp-85725",
"created_at": "2022-09-04T14:35:52.860052Z",
"updated_at": "2022-09-04T14:35:52.860068Z",
"structure_string": "Eu2 Zn4 Sn4\n1.0\n4.256361 0.000000 0.000000\n0.000000 4.655319 -0.418894\n0.000000 -0.903993 11.865219\nEu Zn Sn\n2 4 4\ndirect\n0.748288 0.703624 0.256720 Eu\n0.248288 0.296377 0.743280 Eu\n0.248260 0.193735 0.354411 Zn\n0.748289 0.336644 -0.007053 Zn\n0.748260 0.806266 0.645590 Zn\n0.248289 0.663357 0.007053 Zn\n0.248297 0.191510 0.137000 Sn\n0.748297 0.808491 0.863000 Sn\n0.748265 0.255580 0.508877 Sn\n0.248265 0.744421 0.491124 Sn\n",
"nsites": 10,
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"elements": [
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"density": 7.399034339206712,
"density_atomic": 0.04282761916925993,
"volume": 233.4941842197389,
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"formula_full": "Eu2 Zn4 Sn4",
"formula_reduced": "Eu(ZnSn)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 11
},
{
"id": "jvasp-68108",
"created_at": "2022-09-04T14:35:46.832338Z",
"updated_at": "2022-09-04T14:35:46.832355Z",
"structure_string": "K1 Be1 Zn2\n1.0\n-2.448215 2.448215 3.463081\n2.448215 -2.448215 3.463081\n2.448215 2.448215 -3.463081\nK Be Zn\n1 1 2\ndirect\n0.750001 0.250000 0.500001 K\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750001 0.500001 Zn\n",
"nsites": 4,
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"formula_full": "K1 Be1 Zn2",
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},
{
"id": "jvasp-98874",
"created_at": "2022-09-04T14:35:43.397120Z",
"updated_at": "2022-09-04T14:35:43.397149Z",
"structure_string": "K2 Yb6 F20\n1.0\n6.894882 -0.003323 3.980311\n2.257969 6.642314 4.046240\n-0.082992 0.022807 8.099068\nYb K F\n6 2 20\ndirect\n0.770058 0.773711 0.231217 Yb\n0.770049 0.231093 0.773793 Yb\n0.768465 0.226302 0.226297 Yb\n0.229937 0.226291 0.768778 Yb\n0.231530 0.773707 0.773701 Yb\n0.229950 0.768902 0.226213 Yb\n0.770329 0.735794 0.735875 K\n0.229670 0.264207 0.264126 K\n0.812741 0.163624 0.512577 F\n0.493057 0.493335 0.131616 F\n0.499915 0.681175 0.318960 F\n0.812781 0.512356 0.163998 F\n0.869249 0.500752 0.500824 F\n0.641126 0.109351 0.109452 F\n0.107757 0.667712 0.107829 F\n0.500076 0.318828 0.681047 F\n0.871485 0.885699 0.885800 F\n0.128517 0.114303 0.114199 F\n0.507158 0.868212 0.506897 F\n0.892268 0.892178 0.332303 F\n0.107733 0.107821 0.667700 F\n0.358879 0.890650 0.890542 F\n0.506949 0.506663 0.868382 F\n0.130750 0.499249 0.499179 F\n0.187223 0.487635 0.836006 F\n0.187262 0.836382 0.487416 F\n0.892243 0.332289 0.892169 F\n0.492843 0.131786 0.493104 F\n",
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"formula_full": "K2 Yb6 F20",
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"spacegroup": 12
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{
"id": "jvasp-94243",
"created_at": "2022-09-04T14:35:50.465191Z",
"updated_at": "2022-09-04T14:35:50.465208Z",
"structure_string": "Mg6 Fe1 Sn1\n1.0\n6.223079 -0.022004 0.000000\n-3.130595 5.422351 0.000000\n0.000000 0.000000 4.887192\nMg Fe Sn\n6 1 1\ndirect\n0.669003 0.331647 0.250000 Mg\n0.669002 0.837356 0.250000 Mg\n0.328059 0.180586 0.750000 Mg\n0.328058 0.647474 0.750000 Mg\n0.848761 0.174382 0.750000 Mg\n0.825817 0.662911 0.750000 Mg\n0.165993 0.332996 0.250000 Fe\n0.165305 0.832652 0.250000 Sn\n",
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"density": 3.2326331339064573,
"density_atomic": 0.048609945570615654,
"volume": 164.57537456770862,
"volume_molar": 12.388700890955821,
"formula_full": "Mg6 Fe1 Sn1",
"formula_reduced": "Mg6FeSn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-98569",
"created_at": "2022-09-04T14:35:58.364438Z",
"updated_at": "2022-09-04T14:35:58.364464Z",
"structure_string": "Mg10 Tl4\n1.0\n5.777345 -0.000226 -2.228512\n-1.212274 6.560206 -3.138153\n0.007768 -0.017831 8.613445\nMg Tl\n10 4\ndirect\n0.413826 0.075542 0.827894 Mg\n0.482628 0.732567 0.465024 Mg\n0.249982 0.500027 0.000021 Mg\n0.086073 0.247700 0.172090 Mg\n0.586175 0.924458 0.172106 Mg\n0.517372 0.267433 0.534976 Mg\n0.017396 0.267555 0.534919 Mg\n0.982604 0.732445 0.465082 Mg\n0.913927 0.752300 0.827910 Mg\n0.750018 0.499973 -0.000020 Mg\n0.622335 0.354148 0.244715 Tl\n0.877595 0.109378 0.755210 Tl\n0.122405 0.890622 0.244790 Tl\n0.377665 0.645853 0.755285 Tl\n",
"nsites": 14,
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"elements": [
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"density": 5.399052155425007,
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"volume": 326.19426267442793,
"volume_molar": 14.031341178070136,
"formula_full": "Mg10 Tl4",
"formula_reduced": "Mg5Tl2",
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"spacegroup": 72
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{
"id": "jvasp-94147",
"created_at": "2022-09-04T14:35:53.406388Z",
"updated_at": "2022-09-04T14:35:53.406413Z",
"structure_string": "Mg6 Co1 Sb1\n1.0\n6.403108 -0.108732 0.000000\n-3.295718 5.490888 0.000000\n0.000000 0.000000 4.771577\nMg Co Sb\n6 1 1\ndirect\n0.167251 0.812842 0.250000 Mg\n0.687158 0.332749 0.250000 Mg\n0.668551 0.831450 0.250000 Mg\n0.327205 0.636195 0.750000 Mg\n0.863805 0.172795 0.750000 Mg\n0.832722 0.667279 0.750000 Mg\n0.121463 0.378537 0.250000 Co\n0.331845 0.168155 0.750000 Sb\n",
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"density_atomic": 0.048177452151977,
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"formula_full": "Mg6 Co1 Sb1",
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"formula_anonymous": "ABC6",
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{
"id": "jvasp-94081",
"created_at": "2022-09-04T14:35:43.504591Z",
"updated_at": "2022-09-04T14:35:43.504619Z",
"structure_string": "Mg6 V1 Sn1\n1.0\n6.254189 0.034223 0.000000\n-3.097457 5.433398 0.000000\n0.000000 0.000000 5.016328\nMg V Sn\n6 1 1\ndirect\n0.164079 0.825920 0.250000 Mg\n0.674080 0.335920 0.250000 Mg\n0.665253 0.834747 0.250000 Mg\n0.328686 0.658412 0.750000 Mg\n0.841588 0.171314 0.750000 Mg\n0.830924 0.669075 0.750000 Mg\n0.168121 0.331879 0.250000 V\n0.327267 0.172733 0.750000 Sn\n",
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},
{
"id": "jvasp-91356",
"created_at": "2022-09-04T14:35:52.944329Z",
"updated_at": "2022-09-04T14:35:52.944361Z",
"structure_string": "K4 Au4 I16\n1.0\n6.983723 0.000000 0.000000\n0.000000 9.472479 -2.125457\n0.000000 -0.360195 14.219529\nK Au I\n4 4 16\ndirect\n0.066645 0.806386 0.316550 K\n0.566645 0.193614 0.183450 K\n0.933355 0.193614 0.683450 K\n0.433355 0.806386 0.816550 K\n0.000000 0.500000 -0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.298469 0.157571 0.964550 I\n0.798469 0.842430 0.535450 I\n0.701531 0.842430 0.035450 I\n0.073286 0.087499 0.190304 I\n0.155371 0.504847 0.828739 I\n0.655371 0.495154 0.671261 I\n0.844628 0.495153 0.171261 I\n0.344629 0.504847 0.328739 I\n0.700301 0.355629 0.908524 I\n0.200301 0.644372 0.591476 I\n0.299699 0.644372 0.091476 I\n0.799699 0.355628 0.408524 I\n0.426714 0.087500 0.690304 I\n0.926713 0.912501 0.809696 I\n0.573286 0.912501 0.309696 I\n0.201531 0.157571 0.464550 I\n",
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{
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"created_at": "2022-09-04T14:36:33.107802Z",
"updated_at": "2022-09-04T14:36:33.107815Z",
"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n6.796624 -0.000000 3.924033\n2.265542 6.407919 3.924033\n-0.000000 -0.000000 7.848065\nRb In Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.760300 0.239700 0.239700 Cl\n0.239700 0.239700 0.760301 Cl\n0.239699 0.760300 0.760300 Cl\n0.239699 0.760300 0.239700 Cl\n0.760300 0.239700 0.760301 Cl\n0.760299 0.760300 0.239700 Cl\n",
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"volume": 341.800622575743,
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"formula_full": "Rb2 In1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
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}
]
}