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{
"id": "jvasp-5668",
"created_at": "2022-09-04T14:37:04.702827Z",
"updated_at": "2022-09-04T14:37:04.702852Z",
"structure_string": "Ta2 Cl8\n1.0\n5.950924 -0.000000 3.292953\n2.747633 5.870328 2.058203\n0.008390 -0.067071 7.008480\nTa Cl\n2 8\ndirect\n0.280791 0.000000 -0.000000 Ta\n0.719209 0.000000 -0.000000 Ta\n0.225187 0.751917 0.308893 Cl\n0.285997 0.248084 0.691107 Cl\n0.810756 0.220448 0.158038 Cl\n0.189242 0.779552 0.841962 Cl\n0.718062 0.745453 0.818420 Cl\n0.281936 0.254548 0.181579 Cl\n0.714001 0.751917 0.308893 Cl\n0.774811 0.248084 0.691107 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:05.195647Z",
"structure_string": "Mn1 H8 N4 Cl2\n1.0\n4.326720 4.001871 -1.247207\n-4.326720 4.001871 1.247207\n-0.038917 0.000000 4.269180\nMn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.011906 0.332797 0.447211 H\n0.667203 0.988094 0.447211 H\n0.988093 0.667203 0.552789 H\n0.332796 0.011906 0.552789 H\n0.260467 0.369431 0.702609 H\n0.630569 0.739533 0.702609 H\n0.739533 0.630569 0.297391 H\n0.369431 0.260467 0.297391 H\n0.146077 0.250180 0.601553 N\n0.749820 0.853923 0.601553 N\n0.853923 0.749821 0.398447 N\n0.250179 0.146077 0.398447 N\n0.712127 0.287873 -0.018573 Cl\n0.287873 0.712127 0.018573 Cl\n",
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"formula_full": "Mn1 H8 N4 Cl2",
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{
"id": "jvasp-11183",
"created_at": "2022-09-04T14:37:04.884167Z",
"updated_at": "2022-09-04T14:37:04.884202Z",
"structure_string": "Ta2 Al2 O8\n1.0\n3.800817 0.000000 0.000000\n-1.900409 5.830301 -1.866558\n0.000000 0.002008 6.517377\nTa Al O\n2 2 8\ndirect\n0.894505 0.789009 0.766749 Ta\n0.105495 0.210991 0.233251 Ta\n0.799532 0.599065 0.179660 Al\n0.200468 0.400936 0.820340 Al\n0.358169 0.716338 0.797154 O\n0.641832 0.283662 0.202847 O\n0.942309 0.884618 0.134740 O\n0.057691 0.115382 0.865260 O\n0.140813 0.281627 0.526060 O\n0.859187 0.718374 0.473940 O\n0.262393 0.524785 0.142173 O\n0.737607 0.475215 0.857827 O\n",
"nsites": 12,
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"volume": 144.43871486642766,
"volume_molar": 7.248585600992767,
"formula_full": "Ta2 Al2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
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{
"id": "jvasp-51397",
"created_at": "2022-09-04T14:37:05.017172Z",
"updated_at": "2022-09-04T14:37:05.017198Z",
"structure_string": "V2 Zn2 O7\n1.0\n4.954186 0.108379 -0.919791\n-1.257205 5.132218 -1.167703\n0.078517 -0.103128 5.409894\nV Zn O\n2 2 7\ndirect\n0.901951 0.234125 0.234125 V\n0.098050 0.765875 0.765875 V\n0.500000 0.314260 0.685740 Zn\n0.500000 0.685740 0.314260 Zn\n0.224480 0.423182 0.423182 O\n0.775521 0.576818 0.576818 O\n0.289515 0.946370 0.610472 O\n0.710485 0.389528 0.053631 O\n0.000000 0.000000 0.000000 O\n0.289515 0.610472 0.946369 O\n0.710486 0.053630 0.389528 O\n",
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{
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"created_at": "2022-09-04T14:37:05.046443Z",
"updated_at": "2022-09-04T14:37:05.046467Z",
"structure_string": "Nb2 O5\n1.0\n3.710477 0.000000 -1.109952\n-0.014782 4.029077 -0.049413\n0.022399 -0.003530 6.831762\nNb O\n2 5\ndirect\n0.146316 0.064893 0.292632 Nb\n0.853685 0.935108 0.707369 Nb\n0.148623 0.515357 0.297246 O\n0.851378 0.484644 0.702755 O\n0.000000 0.000000 0.000000 O\n0.314737 0.995838 0.629473 O\n0.685264 0.004163 0.370528 O\n",
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"spacegroup": 12
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{
"id": "jvasp-12028",
"created_at": "2022-09-04T14:37:05.147745Z",
"updated_at": "2022-09-04T14:37:05.147770Z",
"structure_string": "In2 Br6\n1.0\n6.606214 0.026745 1.094593\n1.691188 5.644199 3.363890\n0.011911 0.032527 6.781643\nIn Br\n2 6\ndirect\n0.000000 0.833454 0.333092 In\n-0.000000 0.166547 0.666907 In\n0.249981 0.765718 -0.000000 Br\n0.753622 0.924698 0.655665 Br\n0.750018 0.234283 -0.000001 Br\n0.246377 0.075304 0.344333 Br\n0.753622 0.580364 0.344333 Br\n0.246377 0.419637 0.655666 Br\n",
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"volume": 251.8237982813894,
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{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
"updated_at": "2022-09-04T14:37:05.490312Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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"formula_full": "Zn3 As2 H16 O16",
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{
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"structure_string": "Eu2 H3 Br1\n1.0\n3.826318 0.003112 0.261012\n-1.909218 3.316287 -0.256210\n0.495710 -0.296853 7.560874\nEu H Br\n2 3 1\ndirect\n0.730923 0.268906 0.704208 Eu\n0.269078 0.731095 0.295791 Eu\n0.605038 0.395137 0.296476 H\n0.394962 0.604864 0.703524 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "jvasp-42691",
"created_at": "2022-09-04T14:37:05.416000Z",
"updated_at": "2022-09-04T14:37:05.416019Z",
"structure_string": "V8 O12 F4\n1.0\n-4.650994 0.136128 0.000397\n-0.272243 9.324698 -2.909545\n0.000471 0.000456 -5.817882\nV O F\n8 12 4\ndirect\n0.447689 0.224188 0.637848 V\n0.499999 0.750000 0.375000 V\n0.552310 0.275812 0.112151 V\n0.499999 0.750001 0.875000 V\n0.008625 0.502804 0.734964 V\n0.991375 0.997163 0.487669 V\n0.991373 0.997197 0.015036 V\n0.008623 0.502838 0.262331 V\n0.208108 0.601250 0.449431 O\n0.180150 0.093679 0.703114 O\n0.308061 0.348109 0.326976 O\n0.294343 0.849787 0.578511 O\n0.307986 0.347973 0.825009 O\n0.294264 0.849781 0.071571 O\n0.692013 0.152028 0.924990 O\n0.691938 0.151892 0.423024 O\n0.705655 0.650214 0.171489 O\n0.791890 0.898751 0.300569 O\n0.819849 0.406322 0.046885 O\n0.705735 0.650220 0.678429 O\n0.210875 0.598385 0.950822 F\n0.799471 0.396179 0.551924 F\n0.789123 0.901617 0.799177 F\n0.200527 0.103822 0.198075 F\n",
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{
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"structure_string": "Ba2 Na1 Mg1\n1.0\n-13.301666 -3.603972 -4.737095\n-4.350589 -2.062743 -5.427754\n-6.295174 -5.297248 -3.909502\nBa Na Mg\n2 1 1\ndirect\n0.744914 -0.013722 0.013720 Ba\n0.255087 0.013720 -0.013721 Ba\n0.000000 0.000000 0.000000 Na\n0.500001 -0.000001 -0.000000 Mg\n",
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{
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"structure_string": "V3 Te4\n1.0\n3.830270 -0.000000 -1.009252\n-0.792305 6.148003 -3.006920\n-0.125902 -0.100114 7.295041\nV Te\n3 4\ndirect\n0.256080 0.290654 0.512160 V\n0.743920 0.709347 0.487840 V\n0.000000 0.000000 0.000000 V\n0.635304 0.974030 0.270611 Te\n0.364696 0.025970 0.729390 Te\n0.112132 0.452187 0.224265 Te\n0.887867 0.547813 0.775735 Te\n",
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{
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"structure_string": "K1 C2 I1 N2\n1.0\n4.217921 -0.001883 0.248492\n1.908446 3.761473 0.248491\n0.180490 0.110762 9.077655\nK C I N\n1 2 1 2\ndirect\n0.500001 0.500000 0.500000 K\n0.879292 0.879291 0.775444 C\n0.120709 0.120709 0.224556 C\n0.000000 0.000000 0.000000 I\n0.179539 0.179539 0.340714 N\n0.820462 0.820461 0.659286 N\n",
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}
]
}