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{
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{
"id": "jvasp-102224",
"created_at": "2022-09-04T14:36:57.701945Z",
"updated_at": "2022-09-04T14:36:57.701966Z",
"structure_string": "Cd1 Pb3 Se4\n1.0\n4.280142 0.020231 13.573881\n2.106206 3.726114 13.573881\n0.034488 0.020231 14.232662\nCd Pb Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.253270 0.253269 0.253270 Pb\n0.500001 0.499999 0.500000 Pb\n0.746732 0.746729 0.746730 Pb\n0.123294 0.123294 0.123294 Se\n0.369403 0.369401 0.369402 Se\n0.630599 0.630597 0.630598 Se\n0.876708 0.876704 0.876706 Se\n",
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{
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"structure_string": "K1 La1 O2\n1.0\n3.554556 -0.009623 5.529835\n1.616791 3.165588 5.529835\n-0.015769 -0.009623 6.573712\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500001 0.499998 La\n0.768442 0.768445 0.768440 O\n0.231557 0.231558 0.231557 O\n",
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{
"id": "jvasp-2991",
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"updated_at": "2022-09-04T14:36:57.709515Z",
"structure_string": "Ca1 Mg2 As2\n1.0\n2.177059 -3.770776 0.000000\n2.177059 3.770776 0.000000\n0.000000 0.000000 7.103615\nCa Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333333 0.634407 Mg\n0.333333 0.666668 0.365592 Mg\n0.333333 0.666668 0.751550 As\n0.666668 0.333333 0.248449 As\n",
"nsites": 5,
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"density_atomic": 0.04287060968524795,
"volume": 116.63001848374766,
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"formula_full": "Ca1 Mg2 As2",
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"spacegroup": 164
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{
"id": "jvasp-58864",
"created_at": "2022-09-04T14:36:57.729119Z",
"updated_at": "2022-09-04T14:36:57.729146Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n-0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
"nsites": 20,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-O-Rb",
"density": 4.882747359821973,
"density_atomic": 0.04662283310066976,
"volume": 428.974360198473,
"volume_molar": 12.916719897730728,
"formula_full": "Rb8 Cd4 O8",
"formula_reduced": "Rb2CdO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 60
},
{
"id": "jvasp-15572",
"created_at": "2022-09-04T14:36:57.733188Z",
"updated_at": "2022-09-04T14:36:57.733208Z",
"structure_string": "Li1 Ga2 Ir1\n1.0\n3.732263 0.000000 2.154823\n1.244088 3.518811 2.154823\n-0.000000 -0.000000 4.309646\nLi Ga Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.934165781297265,
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"formula_full": "Li1 Ga2 Ir1",
"formula_reduced": "LiGa2Ir",
"formula_anonymous": "ABC2",
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{
"id": "jvasp-106822",
"created_at": "2022-09-04T14:36:57.735981Z",
"updated_at": "2022-09-04T14:36:57.736013Z",
"structure_string": "Cr1 Ni1 Sb2\n1.0\n4.021813 0.000000 0.000000\n-2.010907 3.482992 0.000000\n-0.000000 -0.000000 5.438465\nCr Ni Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Ni\n0.333332 0.666666 0.264041 Sb\n0.666666 0.333333 0.735960 Sb\n",
"nsites": 4,
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"Ni",
"Sb"
],
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"density": 7.720734423813143,
"density_atomic": 0.052506044571755464,
"volume": 76.18170503271384,
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"formula_full": "Cr1 Ni1 Sb2",
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},
{
"id": "jvasp-102793",
"created_at": "2022-09-04T14:36:57.741463Z",
"updated_at": "2022-09-04T14:36:57.741491Z",
"structure_string": "Ca1 Mn1 Se2\n1.0\n3.858846 0.001652 5.743913\n1.751492 3.438455 5.743913\n0.002694 0.001652 6.919770\nCa Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499999 0.500000 Mn\n0.242264 0.242263 0.242264 Se\n0.757737 0.757734 0.757737 Se\n",
"nsites": 4,
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"Mn",
"Se"
],
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"density_atomic": 0.0436102534960385,
"volume": 91.72154893260034,
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"formula_full": "Ca1 Mn1 Se2",
"formula_reduced": "CaMnSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-4008",
"created_at": "2022-09-04T14:36:57.746462Z",
"updated_at": "2022-09-04T14:36:57.746492Z",
"structure_string": "K4 Br2 O1\n1.0\n4.906648 -0.000000 -1.458445\n-0.433506 4.887459 -1.458445\n0.002642 0.002885 8.991826\nK Br O\n4 2 1\ndirect\n0.155610 0.155610 0.311220 K\n-0.000000 0.500000 -0.000000 K\n0.844389 0.844391 0.688779 K\n0.500000 0.000000 -0.000000 K\n0.355835 0.355836 0.711670 Br\n0.644164 0.644165 0.288329 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"Br",
"O"
],
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"density": 2.557704749759458,
"density_atomic": 0.032456294846025115,
"volume": 215.67464903829838,
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"formula_full": "K4 Br2 O1",
"formula_reduced": "K4Br2O",
"formula_anonymous": "AB2C4",
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"spacegroup": 139
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{
"id": "jvasp-15729",
"created_at": "2022-09-04T14:36:57.751251Z",
"updated_at": "2022-09-04T14:36:57.751278Z",
"structure_string": "Mn3 Pt1 N1\n1.0\n3.781684 0.000000 -0.000000\n-0.000000 3.781684 -0.000000\n0.000000 0.000000 3.781684\nMn Pt N\n3 1 1\ndirect\n0.000000 0.499999 0.499999 Mn\n0.499999 0.499999 0.000000 Mn\n0.499999 0.000000 0.499999 Mn\n0.000000 0.000000 0.000000 Pt\n0.499999 0.499999 0.499999 N\n",
"nsites": 5,
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],
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"volume": 54.082369160182616,
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"formula_full": "Mn3 Pt1 N1",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-51124",
"created_at": "2022-09-04T14:36:57.758525Z",
"updated_at": "2022-09-04T14:36:57.758541Z",
"structure_string": "Tc1 Ir1 Os1\n1.0\n-0.000000 2.948276 2.948276\n2.948276 0.000000 2.948276\n2.948276 2.948276 0.000000\nTc Ir Os\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Ir\n0.500001 0.500001 0.500001 Os\n",
"nsites": 3,
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{
"id": "jvasp-2967",
"created_at": "2022-09-04T14:36:57.761650Z",
"updated_at": "2022-09-04T14:36:57.761678Z",
"structure_string": "Sm2 O2 F2\n1.0\n3.751105 0.000575 5.761764\n1.710724 3.338294 5.761764\n0.000941 0.000575 6.875224\nSm O F\n2 2 2\ndirect\n0.758169 0.758172 0.758171 Sm\n0.241828 0.241829 0.241829 Sm\n0.878402 0.878406 0.878404 O\n0.121595 0.121596 0.121595 O\n0.369753 0.369755 0.369754 F\n0.630243 0.630246 0.630245 F\n",
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{
"id": "jvasp-58865",
"created_at": "2022-09-04T14:36:57.762296Z",
"updated_at": "2022-09-04T14:36:57.762313Z",
"structure_string": "Na12 Au4 O8\n1.0\n9.722336 0.000000 0.000000\n0.000000 9.722336 0.000000\n0.000000 0.000000 4.589428\nNa Au O\n12 4 8\ndirect\n0.658185 0.658185 0.500000 Na\n0.013175 0.348666 0.500000 Na\n0.341815 0.341815 0.500000 Na\n0.841815 0.158185 0.000000 Na\n0.486825 0.848666 0.000000 Na\n0.513176 0.151334 0.000000 Na\n0.158185 0.841815 0.000000 Na\n0.348666 0.013175 0.500000 Na\n0.848666 0.486825 0.000000 Na\n0.986825 0.651334 0.500000 Na\n0.151334 0.513176 0.000000 Na\n0.651334 0.986825 0.500000 Na\n0.667164 0.332837 0.500000 Au\n0.167164 0.167164 0.000000 Au\n0.832837 0.832837 0.000000 Au\n0.332837 0.667164 0.500000 Au\n0.016365 0.310194 0.000000 O\n0.310194 0.016365 0.000000 O\n0.689807 0.983635 0.000000 O\n0.483635 0.810194 0.500000 O\n0.516365 0.189807 0.500000 O\n0.189807 0.516365 0.500000 O\n0.983635 0.689807 0.000000 O\n0.810194 0.483635 0.500000 O\n",
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"formula_full": "Na12 Au4 O8",
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}