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{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
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{
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"structure_string": "Rb2 Na1 Mo1 Cl6\n1.0\n6.276400 -0.000000 3.623681\n2.092133 5.917446 3.623681\n-0.000000 -0.000000 7.247362\nRb Na Mo 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 Na\n0.000000 0.000000 0.000000 Mo\n0.761192 0.238808 0.238807 Cl\n0.238807 0.238808 0.761192 Cl\n0.238807 0.761193 0.761192 Cl\n0.238807 0.761193 0.238807 Cl\n0.761192 0.238808 0.761192 Cl\n0.761192 0.761193 0.238807 Cl\n",
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{
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"created_at": "2022-09-04T14:35:41.275109Z",
"updated_at": "2022-09-04T14:35:41.275121Z",
"structure_string": "Rb2 P2 S6\n1.0\n6.083193 -0.000000 3.367864\n2.752673 6.210103 2.205799\n0.019950 0.053498 7.141770\nRb P S\n2 2 6\ndirect\n0.500000 0.736627 0.263373 Rb\n0.500000 0.263373 0.736627 Rb\n0.160932 0.339068 0.339068 P\n0.839067 0.660932 0.660932 P\n-0.000000 0.311125 0.688875 S\n0.024945 0.229622 0.229622 S\n0.484188 0.770378 0.770378 S\n-0.000000 0.688875 0.311125 S\n0.515812 0.229622 0.229622 S\n0.975055 0.770378 0.770378 S\n",
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"formula_full": "Rb2 P2 S6",
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"spacegroup": 71
},
{
"id": "jvasp-59036",
"created_at": "2022-09-04T14:38:30.496632Z",
"updated_at": "2022-09-04T14:38:30.496653Z",
"structure_string": "Ti2 Nb6 O12\n1.0\n6.419275 0.001303 1.921890\n1.431140 6.257710 1.921890\n0.001634 0.001303 6.700803\nTi Nb O\n2 6 12\ndirect\n0.726333 0.726332 0.726333 Ti\n0.273667 0.273667 0.273667 Ti\n0.296387 0.881390 0.055925 Nb\n0.881391 0.055925 0.296387 Nb\n0.703613 0.118609 0.944074 Nb\n0.944075 0.703613 0.118609 Nb\n0.118609 0.944074 0.703613 Nb\n0.055925 0.296387 0.881390 Nb\n0.798254 0.033781 0.647859 O\n0.966219 0.352141 0.201746 O\n0.569676 0.171119 0.260580 O\n0.647859 0.798254 0.033782 O\n0.033781 0.647858 0.798254 O\n0.739420 0.430323 0.828880 O\n0.828881 0.739420 0.430324 O\n0.430324 0.828880 0.739420 O\n0.260580 0.569676 0.171119 O\n0.171119 0.260579 0.569676 O\n0.201746 0.966218 0.352141 O\n0.352141 0.201745 0.966218 O\n",
"nsites": 20,
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"elements": [
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{
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"created_at": "2022-09-04T14:35:51.381392Z",
"updated_at": "2022-09-04T14:35:51.381406Z",
"structure_string": "Ba4 Mg1 Te1\n1.0\n0.000000 5.124076 5.124076\n5.124076 -0.000000 5.124076\n5.124076 5.124076 0.000000\nBa Mg Te\n4 1 1\ndirect\n0.121256 0.626249 0.626249 Ba\n0.626249 0.626249 0.626249 Ba\n0.626249 0.121256 0.626249 Ba\n0.626249 0.626249 0.121256 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "jvasp-64320",
"created_at": "2022-09-04T14:38:07.895096Z",
"updated_at": "2022-09-04T14:38:07.895123Z",
"structure_string": "Ba4 Ca1 V1\n1.0\n-0.000000 5.123557 5.123557\n5.123557 -0.000000 5.123557\n5.123557 5.123557 0.000000\nBa Ca V\n4 1 1\ndirect\n0.120515 0.626495 0.626495 Ba\n0.626495 0.626495 0.626495 Ba\n0.626495 0.120515 0.626495 Ba\n0.626495 0.626495 0.120515 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 V\n",
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],
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{
"id": "jvasp-99479",
"created_at": "2022-09-04T14:36:13.939960Z",
"updated_at": "2022-09-04T14:36:13.939981Z",
"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n6.274799 -0.000000 3.622757\n2.091600 5.915937 3.622757\n-0.000000 -0.000000 7.245513\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740962 0.259038 0.259038 Cl\n0.259038 0.259038 0.740962 Cl\n0.259038 0.740962 0.740962 Cl\n0.259038 0.740962 0.259038 Cl\n0.740962 0.259038 0.740962 Cl\n0.740962 0.740962 0.259039 Cl\n",
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"formula_full": "K2 Cu1 Sb1 Cl6",
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{
"id": "jvasp-30059",
"created_at": "2022-09-04T14:38:10.017199Z",
"updated_at": "2022-09-04T14:38:10.017232Z",
"structure_string": "Cr4 P4 O16\n1.0\n4.716211 -0.029710 0.717254\n1.061227 4.595359 -0.717254\n0.613197 -0.775949 12.632070\nCr P O\n4 4 16\ndirect\n0.250056 0.750071 0.250008 Cr\n0.749945 0.249929 0.749991 Cr\n0.750071 0.250055 0.249992 Cr\n0.249930 0.749945 0.750008 Cr\n0.746403 0.753714 0.100122 P\n0.253598 0.246286 0.899878 P\n0.753715 0.746403 0.399878 P\n0.246286 0.253597 0.600122 P\n0.857332 0.009608 0.355009 O\n0.142669 -0.009608 0.644991 O\n-0.009607 0.142668 0.855009 O\n0.509467 0.357287 0.644987 O\n0.642713 0.490533 0.144987 O\n0.731361 0.768789 0.518481 O\n0.513040 0.986836 0.808813 O\n0.768790 0.731361 0.981519 O\n0.013165 0.486961 0.308813 O\n0.009608 0.857332 0.144991 O\n0.231211 0.268639 0.018481 O\n0.357288 0.509467 0.855013 O\n0.490534 0.642713 0.355013 O\n0.986836 0.513039 0.691187 O\n0.268640 0.231211 0.481519 O\n0.486961 0.013164 0.191187 O\n",
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{
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"created_at": "2022-09-04T14:37:04.580996Z",
"updated_at": "2022-09-04T14:37:04.581013Z",
"structure_string": "K1 Al1 P4 H4 O14\n1.0\n4.912652 -0.026569 -0.018041\n2.036453 7.155597 -0.055562\n0.828267 0.866032 7.629146\nK Al P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 Al\n0.420774 0.608036 0.228959 P\n0.579226 0.391964 0.771042 P\n0.315593 0.235079 0.317212 P\n0.684406 0.764920 0.682789 P\n0.117920 0.786295 0.417797 H\n0.882079 0.213705 0.582204 H\n0.310781 0.003441 0.618445 H\n0.689219 -0.003442 0.381556 H\n0.697716 0.222485 0.661818 O\n0.302283 0.777515 0.338183 O\n0.731608 0.591924 0.184222 O\n0.268391 0.408076 0.815779 O\n0.622839 0.571937 0.642235 O\n0.377161 0.428063 0.357766 O\n0.833964 0.837377 0.518929 O\n0.246222 0.628071 0.072424 O\n0.838323 0.721886 0.849435 O\n0.161676 0.278114 0.150566 O\n0.387165 0.903835 0.719343 O\n0.166036 0.162624 0.481072 O\n0.753777 0.371929 0.927577 O\n0.612834 0.096165 0.280658 O\n",
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{
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"created_at": "2022-09-04T14:35:50.315974Z",
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"structure_string": "Fe4 P4 O16\n1.0\n4.753218 -0.000000 0.000000\n0.000000 6.485370 0.000000\n0.000000 0.000000 8.723208\nFe P O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.528744 0.750000 0.176733 P\n0.028744 0.250000 0.323267 P\n0.971256 0.750000 0.676734 P\n0.471256 0.250000 0.823267 P\n0.782912 0.250000 0.877514 O\n0.934841 0.750000 0.856181 O\n0.434841 0.250000 0.643820 O\n0.282911 0.750000 0.622486 O\n0.824695 0.553680 0.619362 O\n0.824695 0.946320 0.619362 O\n0.175305 0.053680 0.380638 O\n0.065159 0.250000 0.143820 O\n0.717089 0.250000 0.377514 O\n0.565160 0.750000 0.356181 O\n0.324695 0.446320 0.880639 O\n0.217089 0.750000 0.122486 O\n0.675306 0.553680 0.119362 O\n0.675306 0.946320 0.119362 O\n0.175305 0.446320 0.380638 O\n0.324695 0.053680 0.880639 O\n",
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{
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"structure_string": "Li1 Zn1 Fe10 O16\n1.0\n0.000000 4.035832 4.035832\n4.035832 0.000000 4.035832\n8.193450 8.193450 -0.121787\nLi Zn Fe O\n1 1 10 16\ndirect\n0.000988 0.000988 0.498517 Li\n0.624596 0.624596 0.063106 Zn\n0.631206 0.631206 0.804551 Fe\n0.128483 0.631206 0.804551 Fe\n0.631206 0.128483 0.804551 Fe\n0.248900 0.248900 0.626649 Fe\n0.627351 0.627351 0.558973 Fe\n0.619717 0.619717 0.321473 Fe\n0.619717 0.117618 0.321473 Fe\n0.248956 0.248956 0.126566 Fe\n0.000136 0.000136 0.999795 Fe\n0.117618 0.619717 0.321473 Fe\n0.851196 0.387361 0.687040 O\n0.879106 0.404625 0.918581 O\n0.865371 0.865371 0.701943 O\n0.388219 0.388219 0.917669 O\n0.387361 0.851196 0.687040 O\n0.387361 0.387361 0.687040 O\n0.860156 0.860156 0.434035 O\n0.843598 0.371277 0.206922 O\n0.862701 0.862701 0.205946 O\n0.860156 0.411618 0.434035 O\n0.377979 0.377979 0.433031 O\n0.371277 0.843598 0.206922 O\n0.879106 0.879106 0.918581 O\n0.371277 0.371277 0.206922 O\n0.411618 0.860156 0.434035 O\n0.404625 0.879106 0.918581 O\n",
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"structure_string": "Cd6 As4\n1.0\n6.454355 0.000000 -0.000000\n0.000000 6.454355 0.000000\n0.000000 -0.000000 6.454355\nCd As\n6 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.250000 0.750001 0.750001 As\n0.750001 0.750001 0.250000 As\n0.750001 0.250000 0.750001 As\n0.250000 0.250000 0.250000 As\n",
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]
}