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{
"id": "jvasp-5647",
"created_at": "2022-09-04T14:38:08.409973Z",
"updated_at": "2022-09-04T14:38:08.409989Z",
"structure_string": "U2 Br10\n1.0\n6.561916 -0.133691 1.215321\n-3.124317 6.672799 -0.283257\n1.556084 -3.468354 9.768904\nU Br\n2 10\ndirect\n0.891698 -0.001064 0.217560 U\n0.108303 0.001064 0.782439 U\n0.531300 0.743709 0.340939 Br\n0.468700 0.256291 0.659060 Br\n0.262265 0.239632 0.047668 Br\n0.737736 0.760368 -0.047669 Br\n0.321798 0.750997 0.744744 Br\n0.678202 0.249003 0.255255 Br\n0.879760 0.250791 0.848912 Br\n0.120240 0.749209 0.151087 Br\n0.924894 0.749852 0.556659 Br\n0.075106 0.250149 0.443340 Br\n",
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{
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"structure_string": "P8 O12\n1.0\n0.000000 6.230003 -0.026724\n7.708402 0.000000 0.000000\n0.000000 -2.088474 -6.325152\nP O\n8 12\ndirect\n0.749050 0.943408 0.873995 P\n0.250950 0.443409 0.126004 P\n0.250950 0.056591 0.126004 P\n0.749050 0.556591 0.873995 P\n0.664687 0.250000 0.371062 P\n0.335313 0.750000 0.628937 P\n0.254241 0.250000 0.516229 P\n0.745759 0.750000 0.483770 P\n0.533627 0.250000 0.553818 O\n0.466373 0.750000 0.446181 O\n0.530626 0.415060 0.222846 O\n0.469374 0.915060 0.777153 O\n0.817869 0.584858 0.653939 O\n0.819058 0.750000 0.984219 O\n0.182131 0.415142 0.346060 O\n0.817869 0.915142 0.653939 O\n0.469374 0.584939 0.777153 O\n0.180942 0.250000 0.015780 O\n0.182131 0.084858 0.346060 O\n0.530626 0.084940 0.222846 O\n",
"nsites": 20,
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{
"id": "jvasp-20142",
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"updated_at": "2022-09-04T14:38:08.415481Z",
"structure_string": "Sb8 Pd4\n1.0\n6.577213 -0.000000 -0.000000\n-0.000000 6.577213 0.000000\n0.000000 -0.000000 6.577213\nSb Pd\n8 4\ndirect\n0.373345 0.373345 0.373345 Sb\n0.126655 0.626655 0.873344 Sb\n0.873344 0.126655 0.626655 Sb\n0.626655 0.873344 0.126655 Sb\n0.626655 0.626655 0.626655 Sb\n0.873344 0.373345 0.126655 Sb\n0.126655 0.873344 0.373345 Sb\n0.373345 0.126655 0.873344 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Pd"
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"density_atomic": 0.04217504226760661,
"volume": 284.52846410581645,
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"formula_full": "Sb8 Pd4",
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{
"id": "jvasp-20656",
"created_at": "2022-09-04T14:38:08.420426Z",
"updated_at": "2022-09-04T14:38:08.420455Z",
"structure_string": "Ce1 Al4\n1.0\n3.954320 0.000000 -1.568845\n-0.622426 3.905027 -1.568845\n0.256749 0.300912 6.415058\nCe Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750000 0.500001 Al\n0.750000 0.250000 0.500001 Al\n0.389235 0.389235 0.778472 Al\n0.610764 0.610765 0.221530 Al\n",
"nsites": 5,
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"elements": [
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"Al"
],
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"density": 4.006918722785899,
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"volume": 102.79312260630476,
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"formula_full": "Ce1 Al4",
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"spacegroup": 139
},
{
"id": "jvasp-10199",
"created_at": "2022-09-04T14:38:08.422620Z",
"updated_at": "2022-09-04T14:38:08.422645Z",
"structure_string": "Sr1 Sn1 B2 O6\n1.0\n4.576821 -0.009634 4.342681\n1.859872 4.181897 4.342681\n-0.014863 -0.009634 6.309196\nSr Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500001 0.500000 Sn\n0.764104 0.764107 0.764105 B\n0.235894 0.235895 0.235895 B\n0.716926 0.508594 0.057045 O\n0.057045 0.716928 0.508593 O\n0.491406 0.942956 0.283073 O\n0.283073 0.491409 0.942954 O\n0.942954 0.283075 0.491406 O\n0.508593 0.057047 0.716926 O\n",
"nsites": 10,
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"density_atomic": 0.08247152407500942,
"volume": 121.25397356431547,
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"formula_full": "Sr1 Sn1 B2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-24983",
"created_at": "2022-09-04T14:38:08.425036Z",
"updated_at": "2022-09-04T14:38:08.425055Z",
"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
"nsites": 24,
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"elements": [
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"Ho",
"B",
"Cl",
"O"
],
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"density": 5.09532540005732,
"density_atomic": 0.06213003418798184,
"volume": 386.28660540223,
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"formula_full": "Ba4 Ho2 B4 Cl2 O12",
"formula_reduced": "Ba2HoB2ClO6",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 11
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{
"id": "jvasp-50003",
"created_at": "2022-09-04T14:38:08.428761Z",
"updated_at": "2022-09-04T14:38:08.428793Z",
"structure_string": "K1 Yb1 O2\n1.0\n1.730092 0.998869 6.107871\n-1.730092 0.998869 6.107871\n-0.000000 -1.997738 6.107871\nYb K O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 K\n0.231375 0.231375 0.231375 O\n0.768624 0.768624 0.768624 O\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.06315985902531171,
"volume": 63.33136364976646,
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"formula_full": "K1 Yb1 O2",
"formula_reduced": "KYbO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-9448",
"created_at": "2022-09-04T14:38:08.429978Z",
"updated_at": "2022-09-04T14:38:08.429996Z",
"structure_string": "Sc4 Mn2 S8\n1.0\n6.471755 0.000000 3.736470\n2.157251 6.101630 3.736470\n-0.000000 -0.000000 7.472940\nSc Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.125000 0.125000 0.125000 Mn\n0.875000 0.875000 0.875000 Mn\n0.255763 0.732711 0.255763 S\n0.744238 0.744237 0.744237 S\n0.255763 0.255763 0.255763 S\n0.744238 0.744237 0.267289 S\n0.267289 0.744237 0.744237 S\n0.255763 0.255763 0.732711 S\n0.732711 0.255763 0.255763 S\n0.744238 0.267289 0.744237 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
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"density": 3.073668703704072,
"density_atomic": 0.047442613334476524,
"volume": 295.09335628916983,
"volume_molar": 12.693526635101513,
"formula_full": "Sc4 Mn2 S8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-45078",
"created_at": "2022-09-04T14:38:08.433428Z",
"updated_at": "2022-09-04T14:38:08.433453Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n0.000000 5.282388 -0.002550\n6.621327 0.000000 0.000000\n0.000000 -0.077293 -9.002156\nNa Mn P C O\n6 2 2 2 14\ndirect\n-0.000040 0.513567 0.999952 Na\n0.560739 0.763701 0.836402 Na\n0.500109 0.513412 0.500065 Na\n0.499892 0.013412 0.499935 Na\n0.439262 0.263701 0.163599 Na\n0.000041 0.013567 0.000049 Na\n0.979963 0.263456 0.704567 Mn\n0.020038 0.763456 0.295433 Mn\n0.984093 0.263470 0.342675 P\n0.015908 0.763470 0.657325 P\n0.502719 0.263477 0.850410 C\n0.497282 0.763477 0.149590 C\n0.072620 0.450419 0.251038 O\n0.072867 0.076514 0.251129 O\n0.443192 0.763338 0.288982 O\n0.696382 0.263390 0.364561 O\n0.127414 0.263578 0.494837 O\n0.872587 0.763579 0.505164 O\n0.680849 0.263519 0.950776 O\n0.556809 0.263337 0.711019 O\n0.927134 0.576514 0.748871 O\n0.927381 0.950419 0.748962 O\n0.265802 0.263562 0.892937 O\n0.734199 0.763562 0.107063 O\n0.303619 0.763390 0.635439 O\n0.319152 0.763519 0.049225 O\n",
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"formula_full": "Na6 Mn2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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"formula_full": "Li4 Ni2 C4 O12",
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{
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"structure_string": "Li4 In4 Se8\n1.0\n6.883777 0.000000 0.000000\n0.000000 7.273111 0.000000\n0.000000 0.000000 8.442552\nLi In Se\n4 4 8\ndirect\n0.999093 0.587471 0.876304 Li\n0.499093 0.412529 0.123696 Li\n0.499093 0.912528 0.376304 Li\n0.999093 0.087471 0.623696 Li\n0.997839 0.580956 0.374507 In\n0.497839 0.419043 0.625492 In\n0.497839 0.919043 0.874507 In\n0.997839 0.080956 0.125492 In\n0.616149 0.083247 0.132683 Se\n0.116149 0.916753 0.867317 Se\n0.116149 0.416753 0.632682 Se\n0.616149 0.583247 0.367317 Se\n0.129721 0.419164 0.118635 Se\n0.629721 0.580836 0.881365 Se\n0.629721 0.080836 0.618634 Se\n0.129721 0.919164 0.381365 Se\n",
"nsites": 16,
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],
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"spacegroup": 33
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{
"id": "jvasp-37128",
"created_at": "2022-09-04T14:38:08.443148Z",
"updated_at": "2022-09-04T14:38:08.443178Z",
"structure_string": "Pr2 Rh2\n1.0\n-3.991694 -0.000000 -0.000000\n-0.000000 0.000000 -4.239561\n-1.995848 -5.542256 0.000000\nPr Rh\n2 2\ndirect\n0.141230 0.750000 0.717540 Pr\n0.858769 0.250000 0.282461 Pr\n0.414607 0.750000 0.170785 Rh\n0.585392 0.250000 0.829216 Rh\n",
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}
]
}