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{
"id": "jvasp-66557",
"created_at": "2022-09-04T14:36:19.367326Z",
"updated_at": "2022-09-04T14:36:19.367341Z",
"structure_string": "Ba4 Hg1 Rh1\n1.0\n-0.000000 4.823894 4.823894\n4.823894 -0.000000 4.823894\n4.823894 4.823894 0.000000\nBa Hg Rh\n4 1 1\ndirect\n0.123125 0.625625 0.625625 Ba\n0.625625 0.625625 0.625625 Ba\n0.625625 0.123125 0.625625 Ba\n0.625625 0.625625 0.123125 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Sn1 H12 C7 O6\n1.0\n4.583779 -0.154516 -0.613242\n-1.847818 5.058086 -0.749760\n-0.312263 0.392951 9.769172\nSn H C O\n1 12 7 6\ndirect\n0.098492 0.372941 0.629594 Sn\n0.522917 0.827413 0.628699 H\n0.051097 0.902194 0.623557 H\n0.907056 0.001095 0.186122 H\n0.254371 0.570075 0.165574 H\n0.445295 0.854966 0.295479 H\n0.755017 0.706897 0.062085 H\n0.697218 0.406589 0.243234 H\n0.974888 0.278514 0.011057 H\n0.833974 0.008816 0.875479 H\n0.317759 0.829589 0.946880 H\n0.427835 0.110064 0.077742 H\n0.894785 0.696663 0.365861 H\n0.521013 0.980888 0.020485 C\n0.756411 0.141717 0.939409 C\n0.658076 0.560428 0.310585 C\n0.487750 0.708628 0.223957 C\n0.494025 0.429100 0.419950 C\n0.652435 0.305694 0.840398 C\n0.685113 0.849576 0.123183 C\n0.633203 0.346179 0.519333 O\n0.889143 0.979244 0.589770 O\n0.323538 0.764254 0.664837 O\n0.859433 0.464349 0.783961 O\n0.367526 0.291035 0.817377 O\n0.206861 0.402577 0.416656 O\n",
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"formula_full": "Sn1 H12 C7 O6",
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"formula_anonymous": "AB6C7D12",
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{
"id": "jvasp-76249",
"created_at": "2022-09-04T14:37:04.305249Z",
"updated_at": "2022-09-04T14:37:04.305269Z",
"structure_string": "Tb4 Mg2 Ge4\n1.0\n-0.000000 -0.000000 4.252242\n7.266039 0.000000 0.000000\n-0.000000 7.266039 0.000000\nTb Mg Ge\n4 2 4\ndirect\n0.500000 0.177407 0.677407 Tb\n0.500000 0.822593 0.322593 Tb\n0.500000 0.322593 0.177407 Tb\n0.500000 0.677407 0.822593 Tb\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.375944 0.875944 Ge\n0.000000 0.624057 0.124057 Ge\n0.000000 0.124057 0.375944 Ge\n0.000000 0.875944 0.624057 Ge\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ge-Mg-Tb",
"density": 7.210792612773039,
"density_atomic": 0.04454372968608368,
"volume": 224.49848879906867,
"volume_molar": 13.51961499955275,
"formula_full": "Tb4 Mg2 Ge4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-66332",
"created_at": "2022-09-04T14:35:51.931138Z",
"updated_at": "2022-09-04T14:35:51.931165Z",
"structure_string": "Ba4 Sn1 Rh1\n1.0\n0.000000 4.823797 4.823797\n4.823797 -0.000000 4.823797\n4.823797 4.823797 0.000000\nBa Sn Rh\n4 1 1\ndirect\n0.125527 0.624825 0.624825 Ba\n0.624825 0.624825 0.624825 Ba\n0.624825 0.125527 0.624825 Ba\n0.624825 0.624825 0.125527 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.026727244430394433,
"volume": 224.49003359196854,
"volume_molar": 22.531843025132716,
"formula_full": "Ba4 Sn1 Rh1",
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"spacegroup": 216
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{
"id": "jvasp-63900",
"created_at": "2022-09-04T14:36:13.772930Z",
"updated_at": "2022-09-04T14:36:13.772952Z",
"structure_string": "Ba4 Tc1 Mo1\n1.0\n0.000000 4.823744 4.823744\n4.823744 0.000000 4.823744\n4.823744 4.823744 -0.000000\nBa Tc Mo\n4 1 1\ndirect\n0.124394 0.625202 0.625202 Ba\n0.625202 0.625202 0.625202 Ba\n0.625202 0.124394 0.625202 Ba\n0.625202 0.625202 0.124394 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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"spacegroup": 216
},
{
"id": "jvasp-49658",
"created_at": "2022-09-04T14:37:07.781928Z",
"updated_at": "2022-09-04T14:37:07.781962Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.409391 0.000000 0.000000\n0.000000 5.434340 0.000000\n0.000000 0.000000 7.636362\nCa Pr Mn O\n2 2 4 12\ndirect\n0.492181 0.710884 0.000000 Ca\n0.992181 0.289116 0.500000 Ca\n0.006832 0.217082 0.000000 Pr\n0.506832 0.782918 0.500000 Pr\n0.000376 0.749085 0.750388 Mn\n0.000376 0.749085 0.249611 Mn\n0.500376 0.250915 0.250388 Mn\n0.500376 0.250915 0.749611 Mn\n0.784795 0.034680 0.710904 O\n0.719039 0.531381 0.284856 O\n0.719039 0.531381 0.715144 O\n0.565977 0.263752 0.000000 O\n0.426566 0.239378 0.500000 O\n0.219039 0.468619 0.784856 O\n0.284795 0.965320 0.210904 O\n0.219039 0.468619 0.215144 O\n0.784795 0.034680 0.289096 O\n0.065978 0.736248 0.500000 O\n0.284795 0.965320 0.789096 O\n0.926566 0.760622 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
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"density_atomic": 0.08909396911755708,
"volume": 224.4820855787729,
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"spacegroup": 31
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{
"id": "jvasp-101613",
"created_at": "2022-09-04T14:36:39.922806Z",
"updated_at": "2022-09-04T14:36:39.922829Z",
"structure_string": "Tb6 In2\n1.0\n6.886689 -0.000000 0.000000\n-3.443344 5.964048 0.000000\n-0.000000 -0.000000 5.465341\nTb In\n6 2\ndirect\n0.827661 0.172340 0.750000 Tb\n0.344680 0.172340 0.750000 Tb\n0.827661 0.655320 0.750000 Tb\n0.172340 0.827661 0.250000 Tb\n0.655321 0.827661 0.250000 Tb\n0.172340 0.344680 0.250000 Tb\n0.666667 0.333333 0.250000 In\n0.333334 0.666667 0.750000 In\n",
"nsites": 8,
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"elements": [
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"density": 8.752538412025004,
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"volume": 224.47545736981962,
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"formula_full": "Tb6 In2",
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"spacegroup": 194
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{
"id": "jvasp-30923",
"created_at": "2022-09-04T14:38:36.719474Z",
"updated_at": "2022-09-04T14:38:36.719484Z",
"structure_string": "Sn6 Pt4\n1.0\n2.212950 -3.832942 0.000000\n2.212950 3.832942 -0.000000\n-0.000000 0.000000 13.232014\nSn Pt\n6 4\ndirect\n0.666667 0.333333 0.928499 Sn\n0.333333 0.666667 0.071501 Sn\n0.666667 0.333333 0.571501 Sn\n0.333333 0.666667 0.428499 Sn\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.333333 0.666667 0.856618 Pt\n0.666667 0.333333 0.356618 Pt\n0.333333 0.666667 0.643381 Pt\n0.666667 0.333333 0.143382 Pt\n",
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"volume": 224.47077004594158,
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"formula_full": "Sn6 Pt4",
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"formula_anonymous": "A2B3",
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"spacegroup": 194
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{
"id": "jvasp-2295",
"created_at": "2022-09-04T14:36:59.882103Z",
"updated_at": "2022-09-04T14:36:59.882127Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n5.543959 0.000000 -2.499912\n-1.127275 5.428143 -2.499912\n0.018441 0.022664 7.438164\nGa Cu Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.750000 0.249999 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.749999 0.500000 Cu\n0.363125 0.375000 0.250000 Te\n0.125000 0.636874 0.750000 Te\n0.625000 0.113124 0.750000 Te\n0.886876 0.874999 0.250000 Te\n",
"nsites": 8,
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"formula_full": "Ga2 Cu2 Te4",
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"spacegroup": 122
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{
"id": "jvasp-9729",
"created_at": "2022-09-04T14:37:06.966995Z",
"updated_at": "2022-09-04T14:37:06.967005Z",
"structure_string": "Sr4 Zn4 O8\n1.0\n3.358940 0.000000 0.000000\n-0.000000 5.866866 0.000000\n0.000000 0.000000 11.389466\nSr Zn O\n4 4 8\ndirect\n0.250000 0.318993 0.632969 Sr\n0.750000 0.681008 0.367032 Sr\n0.250000 0.818993 0.867032 Sr\n0.750000 0.181008 0.132968 Sr\n0.750000 0.805983 0.628106 Zn\n0.750000 0.305983 0.871895 Zn\n0.250000 0.194018 0.371895 Zn\n0.250000 0.694018 0.128106 Zn\n0.250000 0.238797 0.961222 O\n0.750000 0.761204 0.038778 O\n0.250000 0.738797 0.538778 O\n0.750000 0.261204 0.461222 O\n0.250000 0.441000 0.241205 O\n0.750000 0.059001 0.741205 O\n0.250000 0.941000 0.258795 O\n0.750000 0.559001 0.758795 O\n",
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{
"id": "jvasp-48505",
"created_at": "2022-09-04T14:35:48.028431Z",
"updated_at": "2022-09-04T14:35:48.028458Z",
"structure_string": "Mn6 O2 F10\n1.0\n-4.703769 4.703769 3.213362\n0.104038 4.820842 -3.232938\n-4.820842 -0.104038 -3.232938\nMn O F\n6 2 10\ndirect\n0.844886 0.672705 0.672705 Mn\n0.652973 0.342045 0.342045 Mn\n0.318145 0.656562 0.656562 Mn\n0.175082 0.339030 0.339030 Mn\n0.496745 0.998469 0.998469 Mn\n0.997255 0.984435 0.984435 Mn\n0.048299 0.756202 0.756202 O\n0.363367 0.444908 0.444908 O\n0.677085 0.637782 0.035574 F\n0.336074 0.976460 0.360988 F\n0.700186 0.105099 0.105099 F\n0.968860 0.228787 0.228787 F\n0.677085 0.035574 0.637782 F\n0.309492 0.879475 0.879475 F\n0.336074 0.360988 0.976460 F\n0.989111 0.300054 0.695071 F\n0.620165 0.586354 0.586354 F\n0.989111 0.695071 0.300054 F\n",
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"formula_full": "Mn6 O2 F10",
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:35:49.505636Z",
"updated_at": "2022-09-04T14:35:49.505651Z",
"structure_string": "Ge4 Te4\n1.0\n0.000000 4.247010 -0.000000\n0.000000 -0.000000 4.345125\n12.161325 0.000000 0.000000\nGe Te\n4 4\ndirect\n0.250000 0.203498 0.634647 Ge\n0.250000 0.296502 0.134647 Ge\n0.750000 0.796503 0.365353 Ge\n0.750000 0.703499 0.865354 Ge\n0.250000 0.254638 0.873884 Te\n0.250000 0.245362 0.373884 Te\n0.750000 0.745363 0.126116 Te\n0.750000 0.754639 0.626117 Te\n",
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"volume": 224.42252947805733,
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"formula_full": "Ge4 Te4",
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"formula_anonymous": "AB",
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"spacegroup": 62
}
]
}