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{
"id": "jvasp-21477",
"created_at": "2022-09-04T14:37:36.952330Z",
"updated_at": "2022-09-04T14:37:36.952340Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
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{
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"structure_string": "Sn2 H16 C8 F4\n1.0\n4.269866 0.073776 -0.320759\n-1.738391 4.299468 -0.088712\n0.275159 -0.072247 14.189947\nSn H C F\n2 16 8 4\ndirect\n-0.031622 0.924752 0.949054 Sn\n0.715146 0.059081 0.471616 Sn\n0.602989 0.495672 0.828721 H\n0.013817 0.631011 0.789336 H\n0.522409 0.715813 0.682122 H\n0.564295 0.255535 0.306697 H\n0.005394 0.390390 0.332985 H\n0.567050 0.730823 0.254700 H\n0.999138 0.850576 0.287467 H\n0.554908 0.010933 0.767092 H\n0.080586 0.488130 0.591950 H\n0.161130 0.267980 0.738550 H\n0.128632 0.972862 0.653578 H\n0.678028 0.593401 0.087665 H\n0.119114 0.728257 0.113984 H\n0.684218 0.133177 0.133192 H\n0.116299 0.252967 0.165968 H\n0.669768 0.352832 0.631341 H\n0.809347 0.702554 0.810453 C\n0.697410 0.881704 0.735579 C\n0.775142 0.183994 0.327623 C\n0.880806 0.050394 0.160641 C\n0.986136 0.102096 0.685091 C\n0.874214 0.281261 0.610219 C\n0.908281 0.799800 0.093042 C\n0.802561 0.933379 0.260023 C\n0.547486 0.590711 0.471319 F\n0.136059 0.393132 0.949366 F\n0.493838 0.024219 0.947786 F\n0.189675 0.959588 0.472871 F\n",
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{
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"updated_at": "2022-09-04T14:35:47.341926Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n5.452032 0.120005 0.049819\n2.638528 4.872090 0.006254\n2.520553 1.636130 4.636001\nLi Fe O F\n6 1 5 1\ndirect\n0.692207 0.465525 0.055338 Li\n0.511787 0.086030 0.748709 Li\n0.914002 0.306352 0.508378 Li\n0.077555 0.706013 0.472231 Li\n0.518247 0.914641 0.267575 Li\n0.256520 0.487509 0.925841 Li\n0.036104 0.987569 0.961646 Fe\n0.359425 0.808626 0.089285 O\n0.923783 0.667347 0.211840 O\n0.209506 0.888687 0.647624 O\n0.101488 0.341098 0.789952 O\n0.656160 0.211697 0.918607 O\n0.778215 0.129264 0.385406 F\n",
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{
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"created_at": "2022-09-04T14:38:29.697236Z",
"updated_at": "2022-09-04T14:38:29.697265Z",
"structure_string": "Mg6 B2 H6 O12\n1.0\n4.532031 -7.849707 0.000000\n4.532031 7.849707 -0.000000\n0.000000 -0.000000 3.169322\nMg B H O\n6 2 6 12\ndirect\n0.343295 0.966859 0.250000 Mg\n0.966859 0.623563 0.750000 Mg\n0.033141 0.376437 0.250000 Mg\n0.656705 0.033141 0.750000 Mg\n0.376437 0.343295 0.750000 Mg\n0.623563 0.656705 0.250000 Mg\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.169514 0.002014 0.750000 H\n0.832500 0.830486 0.750000 H\n0.167500 0.169514 0.250000 H\n0.002013 0.832500 0.250000 H\n0.830486 0.997986 0.250000 H\n0.997986 0.167500 0.750000 H\n0.842863 0.444231 0.250000 O\n0.157137 0.555769 0.750000 O\n0.555769 0.398631 0.250000 O\n0.794348 0.708954 0.750000 O\n0.708954 0.914605 0.250000 O\n0.444231 0.601368 0.750000 O\n0.398631 0.842863 0.750000 O\n0.914606 0.205651 0.750000 O\n0.601368 0.157136 0.250000 O\n0.291046 0.085394 0.750000 O\n0.205652 0.291046 0.250000 O\n0.085394 0.794348 0.250000 O\n",
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"volume": 225.4979921910034,
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"formula_full": "Mg6 B2 H6 O12",
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{
"id": "jvasp-105025",
"created_at": "2022-09-04T14:36:43.043843Z",
"updated_at": "2022-09-04T14:36:43.043873Z",
"structure_string": "K2 Sc1 Cu1 Cl6\n1.0\n6.094370 -0.000000 3.518586\n2.031457 5.745828 3.518586\n-0.000000 -0.000000 7.037173\nK Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.750750 0.249250 0.249251 Cl\n0.249250 0.249250 0.750749 Cl\n0.249251 0.750750 0.750750 Cl\n0.249251 0.750750 0.249251 Cl\n0.750750 0.249250 0.750750 Cl\n0.750750 0.750750 0.249251 Cl\n",
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"volume": 246.42210696059868,
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"formula_full": "K2 Sc1 Cu1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-110677",
"created_at": "2022-09-04T14:38:38.085285Z",
"updated_at": "2022-09-04T14:38:38.085297Z",
"structure_string": "K2 In2 Cl6\n1.0\n6.656880 -0.000000 3.843351\n2.218960 6.276166 3.843351\n-0.000000 -0.000000 7.686702\nK In Cl\n2 2 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.765866 0.234134 0.234133 Cl\n0.234134 0.234134 0.765866 Cl\n0.234134 0.765867 0.765866 Cl\n0.234134 0.765867 0.234133 Cl\n0.765866 0.234134 0.765866 Cl\n0.765866 0.765867 0.234133 Cl\n",
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{
"id": "jvasp-10666",
"created_at": "2022-09-04T14:37:18.569778Z",
"updated_at": "2022-09-04T14:37:18.569800Z",
"structure_string": "Ca2 B4 C4\n1.0\n4.615687 0.005564 -2.574621\n-3.025241 4.331594 -0.135946\n0.003886 -0.005564 5.285189\nCa B C\n2 4 4\ndirect\n0.000001 0.750000 0.750000 Ca\n0.000000 0.250000 0.250000 Ca\n0.221870 0.360935 0.860936 B\n0.500001 0.860934 0.639065 B\n0.500001 0.139065 0.360935 B\n0.778131 0.639064 0.139065 B\n0.500001 0.659412 0.840588 C\n0.818825 0.159412 0.659413 C\n0.500000 0.340587 0.159412 C\n0.181177 0.840587 0.340587 C\n",
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{
"id": "jvasp-21521",
"created_at": "2022-09-04T14:35:53.285271Z",
"updated_at": "2022-09-04T14:35:53.285298Z",
"structure_string": "Na12 Sn4 S14\n1.0\n7.030024 -0.019923 -1.239172\n-1.190804 6.928465 -1.239172\n-0.002974 -0.003519 15.201025\nNa Sn S\n12 4 14\ndirect\n0.256840 0.040844 0.423931 Na\n0.459156 0.243160 0.076069 Na\n0.743160 0.959156 0.576070 Na\n0.540845 0.756840 0.923931 Na\n0.545641 0.506242 0.637201 Na\n-0.006242 0.954359 0.862800 Na\n0.931123 0.568877 0.250000 Na\n0.068877 0.431123 0.750000 Na\n0.000000 0.500000 0.000000 Na\n0.000001 0.500000 0.500000 Na\n0.454360 0.493757 0.362800 Na\n0.006243 0.045640 0.137200 Na\n0.748318 0.070299 0.364812 Sn\n0.429701 0.751681 0.135188 Sn\n0.251682 0.929701 0.635189 Sn\n0.570299 0.248319 0.864812 Sn\n0.359684 0.733791 0.513834 S\n0.233792 0.859683 0.013834 S\n0.640317 0.266208 0.486167 S\n0.015411 0.244716 0.320124 S\n0.255284 0.484589 0.179876 S\n0.984589 0.755284 0.679876 S\n0.744716 0.515411 0.820125 S\n0.451345 0.048655 0.250000 S\n0.548655 0.951345 0.750000 S\n0.732847 0.687452 0.102509 S\n0.267153 0.312548 0.897492 S\n0.812548 0.767152 0.397492 S\n0.187452 0.232847 0.602509 S\n0.766208 0.140317 0.986167 S\n",
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{
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"created_at": "2022-09-04T14:37:06.471756Z",
"updated_at": "2022-09-04T14:37:06.471777Z",
"structure_string": "P2 N2 O2\n1.0\n4.448970 0.001862 -0.000168\n-0.001955 4.780473 -0.000492\n-2.223249 -2.391017 3.537334\nP N O\n2 2 2\ndirect\n0.985107 0.985287 0.971257 P\n0.764082 0.264255 0.529203 P\n0.727694 0.624778 0.750258 N\n0.021462 0.124749 0.750206 N\n0.374604 -0.002917 0.250169 O\n0.874664 0.252498 0.250297 O\n",
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},
{
"id": "jvasp-34685",
"created_at": "2022-09-04T14:38:12.119657Z",
"updated_at": "2022-09-04T14:38:12.119687Z",
"structure_string": "Si4 O8\n1.0\n4.085663 -0.000004 -1.038709\n-0.302392 4.323812 -1.189422\n-0.037208 -0.025592 8.408318\nSi O\n4 8\ndirect\n0.937205 0.187208 0.874415 Si\n0.189163 0.439161 0.378321 Si\n0.310839 0.060836 0.621679 Si\n0.562792 0.312799 0.125586 Si\n0.110609 0.297558 0.742870 O\n0.867739 0.202441 0.257128 O\n0.389389 0.554696 0.257128 O\n0.249999 0.064205 0.000003 O\n0.082023 0.749997 0.500000 O\n0.417979 0.249998 0.500000 O\n0.749998 0.435802 -0.000003 O\n0.632260 0.945306 0.742875 O\n",
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],
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"density": 2.692205753169406,
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"volume": 148.2387849767532,
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},
{
"id": "jvasp-78570",
"created_at": "2022-09-04T14:37:10.727539Z",
"updated_at": "2022-09-04T14:37:10.727549Z",
"structure_string": "Mg1 O2\n1.0\n-1.856346 -2.839283 0.244196\n-1.530717 2.651281 -0.000000\n0.281235 0.162371 -3.773162\nMg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.650992 0.325498 0.218600 O\n0.349011 0.674506 0.781398 O\n",
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"spacegroup": 12
},
{
"id": "jvasp-13425",
"created_at": "2022-09-04T14:36:41.226738Z",
"updated_at": "2022-09-04T14:36:41.226772Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.290076 -0.121868 2.234658\n1.709531 8.112812 2.234658\n-0.116956 -0.093463 8.593405\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.706418 0.706418 0.706590 S\n0.293582 0.293582 0.293411 S\n0.968146 0.968146 0.293170 Cl\n0.653538 0.653539 0.953485 Cl\n0.346462 0.346461 0.046516 Cl\n0.046511 0.346277 0.346148 Cl\n0.653723 0.953488 0.653853 Cl\n0.953489 0.653723 0.653853 Cl\n0.346277 0.046511 0.346148 Cl\n0.685543 0.685543 0.358880 Cl\n0.314457 0.314457 0.641121 Cl\n0.358394 0.685233 0.685404 Cl\n0.641605 0.314767 0.314597 Cl\n0.685233 0.358395 0.685404 Cl\n0.968359 0.293347 0.968397 Cl\n0.706653 0.031641 0.031604 Cl\n0.031641 0.706653 0.031604 Cl\n0.293347 0.968359 0.968397 Cl\n0.031854 0.031854 0.706831 Cl\n0.314767 0.641605 0.314597 Cl\n",
"nsites": 22,
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"elements": [
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}
]
}