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{
"id": "jvasp-119227",
"created_at": "2022-09-04T14:38:26.668427Z",
"updated_at": "2022-09-04T14:38:26.668456Z",
"structure_string": "Mg6 In4 N8\n1.0\n6.468749 -0.004316 -0.202800\n-6.005993 6.456493 -0.000001\n0.006284 0.005845 5.601520\nMg In N\n6 4 8\ndirect\n0.238823 0.018371 0.102311 Mg\n0.761177 0.779548 0.397689 Mg\n0.761177 0.981629 0.897689 Mg\n0.238823 0.220452 0.602311 Mg\n0.000000 0.710792 0.750000 Mg\n0.000000 0.289208 0.250000 Mg\n0.658682 0.450136 0.146282 In\n0.341318 0.791455 0.353718 In\n0.658682 0.208545 0.646282 In\n0.341318 0.549864 0.853718 In\n0.320296 0.773834 0.965650 N\n0.198021 0.950569 0.487375 N\n0.801978 0.752547 0.012625 N\n0.801978 0.049430 0.512625 N\n0.198021 0.247452 0.987375 N\n0.679704 0.226165 0.034350 N\n0.320296 0.546460 0.465650 N\n0.679704 0.453539 0.534350 N\n",
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{
"id": "jvasp-85485",
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"updated_at": "2022-09-04T14:36:14.096860Z",
"structure_string": "Ge6 Rh10\n1.0\n3.978090 0.000064 -0.000026\n0.000092 5.532133 0.000004\n-0.000069 -0.000004 10.624658\nGe Rh\n6 10\ndirect\n0.499996 0.907016 0.344816 Ge\n-0.000000 0.499981 0.499997 Ge\n0.500000 0.407022 0.155185 Ge\n0.500003 0.092969 0.655204 Ge\n0.499999 0.592964 0.844794 Ge\n0.000000 -0.000019 0.000003 Ge\n-0.000001 0.341638 0.715106 Rh\n0.000005 0.158371 0.215105 Rh\n-0.000006 0.841639 0.784891 Rh\n0.499995 0.835873 0.108867 Rh\n0.500004 0.164132 0.891153 Rh\n0.499997 0.664129 0.608850 Rh\n-0.000000 0.000017 0.500000 Rh\n0.500002 0.335876 0.391128 Rh\n-0.000000 0.500016 0.000000 Rh\n0.000000 0.658373 0.284897 Rh\n",
"nsites": 16,
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"volume": 233.82027993655788,
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"formula_full": "Ge6 Rh10",
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{
"id": "jvasp-87082",
"created_at": "2022-09-04T14:36:06.874113Z",
"updated_at": "2022-09-04T14:36:06.874132Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n5.599768 0.000000 -2.730465\n-1.660106 5.862779 -3.404625\n0.010033 -0.012821 7.127945\nTi Fe Si\n6 6 6\ndirect\n0.036286 0.022421 0.544841 Ti\n0.105438 0.554969 0.609938 Ti\n0.916534 0.247047 0.994092 Ti\n0.491444 0.977579 0.455159 Ti\n0.922442 0.752953 0.005907 Ti\n0.495500 0.445032 0.390061 Ti\n0.743398 0.590112 0.246565 Fe\n0.496832 0.843546 0.753434 Fe\n0.251444 -0.000000 -0.000000 Fe\n0.251444 0.500000 0.000000 Fe\n0.743398 0.156454 0.246565 Fe\n0.496832 0.409889 0.753434 Fe\n0.828100 0.824597 0.665458 Si\n0.474737 0.219878 0.939757 Si\n0.828100 0.340863 0.665458 Si\n0.162642 0.659138 0.334542 Si\n0.162642 0.175403 0.334541 Si\n0.534979 0.780122 0.060243 Si\n",
"nsites": 18,
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],
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"density_atomic": 0.07696585688945254,
"volume": 233.86993567620158,
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"formula_full": "Ti6 Fe6 Si6",
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"formula_anonymous": "ABC",
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"spacegroup": 46
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{
"id": "jvasp-2784",
"created_at": "2022-09-04T14:36:45.297418Z",
"updated_at": "2022-09-04T14:36:45.297434Z",
"structure_string": "Ba4 As2 O1\n1.0\n5.002511 0.000000 -1.418104\n-0.402002 4.986332 -1.418104\n-0.037771 -0.040938 9.399254\nBa As O\n4 2 1\ndirect\n0.675277 0.675276 0.350553 Ba\n0.324723 0.324723 0.649447 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.864256 0.864255 0.728510 As\n0.135745 0.135744 0.271490 As\n0.500000 0.500000 0.000000 O\n",
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"volume": 233.8758506572997,
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"formula_full": "Ba4 As2 O1",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-119519",
"created_at": "2022-09-04T14:38:51.741159Z",
"updated_at": "2022-09-04T14:38:51.741192Z",
"structure_string": "K4 Co4 O8\n1.0\n6.156214 0.868845 1.495656\n-1.314818 5.365351 2.200008\n-0.102292 0.388020 7.001906\nK Co O\n4 4 8\ndirect\n0.816860 0.633737 0.732341 K\n0.316858 0.633735 0.732340 K\n0.183140 0.366265 0.267663 K\n0.683142 0.366265 0.267661 K\n0.949353 0.898676 0.202767 Co\n0.550647 0.101326 0.797234 Co\n0.449348 0.898677 0.202766 Co\n0.050652 0.101324 0.797234 Co\n0.000004 0.238142 0.000079 O\n0.500002 0.238143 0.000081 O\n-0.000002 0.761858 0.999921 O\n0.499996 0.761857 0.999923 O\n0.840815 0.181465 0.637042 O\n0.340813 0.181465 0.637042 O\n0.159187 0.818535 0.362959 O\n0.659184 0.818536 0.362959 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.6928319489866785,
"density_atomic": 0.0684109923999116,
"volume": 233.8805422740904,
"volume_molar": 8.802884666248143,
"formula_full": "K4 Co4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-48641",
"created_at": "2022-09-04T14:37:08.270153Z",
"updated_at": "2022-09-04T14:37:08.270168Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.231648 0.055951 0.736701\n2.414406 4.811970 -1.672192\n1.181901 -0.320606 -9.322445\nLi Mn O F\n3 5 1 11\ndirect\n0.513215 0.532226 0.497011 Li\n0.767926 0.259581 0.256304 Li\n0.299346 0.805024 0.775598 Li\n0.441936 0.710480 0.147754 Mn\n0.986448 0.014686 -0.000221 Mn\n0.947952 0.265934 0.637680 Mn\n0.209962 0.988032 0.410901 Mn\n0.667474 0.504569 0.893120 Mn\n0.567341 0.763107 0.953135 O\n0.402313 0.512622 0.682796 F\n0.048372 0.260395 0.440960 F\n-0.004155 0.576507 0.110821 F\n0.956628 0.379039 0.847965 F\n0.447521 0.832471 0.350821 F\n0.433932 0.147699 0.052766 F\n0.031421 0.931471 0.792758 F\n0.523804 0.385271 0.310066 F\n0.913500 0.012868 0.209584 F\n0.921201 0.652888 0.542373 F\n0.498499 0.089526 0.612689 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.695468807182653,
"density_atomic": 0.0855133315969709,
"volume": 233.8816606311296,
"volume_molar": 7.042341407516064,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
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"spacegroup": 1
},
{
"id": "jvasp-47641",
"created_at": "2022-09-04T14:36:57.620844Z",
"updated_at": "2022-09-04T14:36:57.620857Z",
"structure_string": "Na4 Sn4 O6\n1.0\n-3.881419 3.881419 3.881419\n3.881419 -3.881419 3.881419\n3.881419 3.881419 -3.881419\nNa Sn O\n4 4 6\ndirect\n0.500000 0.000000 0.438584 Na\n0.061416 0.061416 0.061416 Na\n0.438584 0.500000 0.000000 Na\n0.000000 0.438584 0.500000 Na\n0.963015 0.500000 0.000000 Sn\n0.500000 0.000000 0.963015 Sn\n0.536985 0.536985 0.536985 Sn\n0.000000 0.963015 0.500000 Sn\n0.549514 0.299514 0.250000 O\n0.950486 0.200486 0.750000 O\n0.750000 0.950486 0.200486 O\n0.299514 0.250000 0.549514 O\n0.250000 0.549514 0.299514 O\n0.200486 0.750000 0.950486 O\n",
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"density_atomic": 0.0598544524190227,
"volume": 233.90072808602918,
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"formula_full": "Na4 Sn4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-12394",
"created_at": "2022-09-04T14:38:12.458299Z",
"updated_at": "2022-09-04T14:38:12.458328Z",
"structure_string": "Dy4 In2 Au4\n1.0\n7.933365 0.000000 0.000000\n0.000000 7.933365 0.000000\n0.000000 0.000000 3.716459\nDy In Au\n4 2 4\ndirect\n0.330951 0.830952 0.500000 Dy\n0.830952 0.669049 0.500000 Dy\n0.669049 0.169049 0.500000 Dy\n0.169049 0.330951 0.500000 Dy\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.129506 0.629506 0.000000 Au\n0.629506 0.870495 0.000000 Au\n0.370495 0.129506 0.000000 Au\n0.870495 0.370495 0.000000 Au\n",
"nsites": 10,
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],
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"density": 11.837808635212403,
"density_atomic": 0.04275193559965403,
"volume": 233.90753798012656,
"volume_molar": 14.086241185413682,
"formula_full": "Dy4 In2 Au4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-57355",
"created_at": "2022-09-04T14:37:43.132651Z",
"updated_at": "2022-09-04T14:37:43.132682Z",
"structure_string": "Ba2 Tb2 Mn4 O12\n1.0\n5.513420 0.012567 0.000000\n0.088489 5.512722 0.000000\n0.000000 0.000000 7.696393\nTb Ba Mn O\n2 2 4 12\ndirect\n0.237458 0.237458 0.500000 Tb\n0.762543 0.762543 0.500000 Tb\n0.247114 0.247114 0.000000 Ba\n0.752886 0.752886 0.000000 Ba\n0.749578 0.250423 0.258415 Mn\n0.250422 0.749578 0.258415 Mn\n0.250422 0.749578 0.741584 Mn\n0.749578 0.250423 0.741584 Mn\n0.730343 0.269658 0.000000 O\n0.500000 0.000000 0.715372 O\n0.000000 0.000000 0.760352 O\n0.500000 0.500000 0.689510 O\n0.000000 0.500000 0.284628 O\n0.269657 0.730343 0.000000 O\n0.500000 0.500000 0.310490 O\n0.193948 0.806052 0.500000 O\n0.000000 0.000000 0.239648 O\n0.500000 0.000000 0.284628 O\n0.806052 0.193948 0.500000 O\n0.000000 0.500000 0.715372 O\n",
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"density_atomic": 0.08550105635525204,
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"formula_full": "Ba2 Tb2 Mn4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 65
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{
"id": "jvasp-27010",
"created_at": "2022-09-04T14:38:34.547985Z",
"updated_at": "2022-09-04T14:38:34.548014Z",
"structure_string": "Ca2 Ni8 Sn4\n1.0\n6.318246 -0.025831 -2.300357\n-3.213741 5.511464 -2.123247\n-0.015062 0.025831 6.723961\nCa Ni Sn\n2 8 4\ndirect\n-0.000000 0.250000 0.250000 Ca\n-0.000000 0.749999 0.749999 Ca\n0.500000 0.474883 0.694410 Ni\n0.219527 0.694410 0.194410 Ni\n0.780473 0.974883 0.474883 Ni\n0.780474 0.305589 0.805589 Ni\n0.219527 0.025116 0.525116 Ni\n0.500001 0.194411 0.974883 Ni\n0.500000 0.805589 0.025115 Ni\n0.500000 0.525116 0.305589 Ni\n0.500000 0.158428 0.341572 Sn\n0.183144 0.341571 0.841571 Sn\n0.816857 0.658428 0.158427 Sn\n0.500000 0.841571 0.658427 Sn\n",
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{
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"created_at": "2022-09-04T14:36:12.045194Z",
"updated_at": "2022-09-04T14:36:12.045223Z",
"structure_string": "Ba4 Co1 Hg1\n1.0\n-0.000000 4.890561 4.890561\n4.890561 -0.000000 4.890561\n4.890561 4.890561 0.000000\nBa Co Hg\n4 1 1\ndirect\n0.126286 0.624571 0.624571 Ba\n0.624571 0.624571 0.624571 Ba\n0.624571 0.126286 0.624571 Ba\n0.624571 0.624571 0.126286 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Ba4 Co1 Hg1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-58497",
"created_at": "2022-09-04T14:37:17.817076Z",
"updated_at": "2022-09-04T14:37:17.817100Z",
"structure_string": "Mg1 V4 S8\n1.0\n5.835551 -0.043123 4.398126\n2.168531 5.417840 4.398126\n-0.064218 -0.043123 7.307055\nMg V S\n1 4 8\ndirect\n0.499999 0.500002 0.500000 Mg\n0.500000 1.000000 0.500002 V\n0.999998 0.500001 0.500002 V\n0.500000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.756660 0.254097 0.756662 S\n0.243337 0.243339 0.745905 S\n0.243337 0.745905 0.243339 S\n0.745902 0.243339 0.243339 S\n0.257035 0.257036 0.257035 S\n0.742964 0.742966 0.742966 S\n0.254097 0.756663 0.756662 S\n0.756662 0.756663 0.254097 S\n",
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],
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"volume": 233.94163267043356,
"volume_molar": 10.83714955050435,
"formula_full": "Mg1 V4 S8",
"formula_reduced": "Mg(VS2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
}
]
}