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{
"id": "jvasp-91340",
"created_at": "2022-09-04T14:35:53.678228Z",
"updated_at": "2022-09-04T14:35:53.678258Z",
"structure_string": "Cu8 P28\n1.0\n7.091530 0.000000 1.825973\n3.325454 6.320352 1.768609\n-0.000393 0.009581 14.685194\nCu P\n8 28\ndirect\n0.965068 0.717455 0.352409 Cu\n0.281186 0.010140 0.427489 Cu\n0.718815 0.989859 0.572511 Cu\n0.383899 0.437684 0.794518 Cu\n0.034933 0.282545 0.647591 Cu\n0.156337 0.654586 0.032740 Cu\n0.843663 0.345414 0.967260 Cu\n0.616101 0.562316 0.205482 Cu\n0.224003 0.064373 0.171153 P\n0.357059 0.834677 0.980627 P\n0.775997 0.935627 0.828846 P\n0.540471 0.064373 0.171153 P\n0.764688 0.542240 0.421650 P\n0.728578 0.457760 0.578350 P\n0.235312 0.457760 0.578350 P\n0.271422 0.542240 0.421650 P\n0.172364 0.165322 0.019373 P\n0.459529 0.935627 0.828846 P\n0.958586 0.221501 0.377291 P\n0.471332 0.702313 0.355023 P\n0.557377 0.778499 0.622709 P\n0.041415 0.778499 0.622709 P\n0.442623 0.221501 0.377291 P\n0.970806 0.364972 0.223316 P\n0.559096 0.635027 0.776683 P\n0.029194 0.635027 0.776683 P\n0.642941 0.165322 0.019373 P\n0.440904 0.364972 0.223316 P\n0.224416 0.957888 0.593280 P\n0.895019 0.412872 0.797090 P\n0.104981 0.587128 0.202910 P\n0.653700 0.649793 0.042807 P\n0.346301 0.350207 0.957193 P\n0.528668 0.297686 0.644977 P\n0.775584 0.042112 0.406720 P\n0.827636 0.834677 0.980627 P\n",
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{
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"created_at": "2022-09-04T14:37:16.987688Z",
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"structure_string": "Li2 Mn4 S8\n1.0\n6.873765 -0.010862 -0.009338\n-3.427665 5.927331 -0.002016\n-3.432447 -1.943318 5.596811\nLi Mn S\n2 4 8\ndirect\n0.000003 0.999997 0.000004 Li\n0.500005 0.500007 0.500013 Li\n0.000001 0.999999 0.500004 Mn\n0.500003 0.000002 0.000007 Mn\n0.500003 0.000000 0.500005 Mn\n0.000001 0.499998 0.500004 Mn\n0.014772 0.757179 0.272374 S\n0.016613 0.756564 0.743432 S\n0.485230 0.227634 0.742821 S\n0.516612 0.243426 0.256570 S\n0.514773 0.772365 0.257187 S\n0.983391 0.243435 0.256576 S\n0.483393 0.756577 0.743443 S\n0.985231 0.242819 0.727635 S\n",
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"elements": [
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],
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"density_atomic": 0.0615266283075083,
"volume": 227.54375438921187,
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"formula_full": "Li2 Mn4 S8",
"formula_reduced": "Li(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-8070",
"created_at": "2022-09-04T14:37:05.956718Z",
"updated_at": "2022-09-04T14:37:05.956744Z",
"structure_string": "Na2 Pd1 C2\n1.0\n2.224146 -3.852335 0.000000\n2.224146 3.852335 -0.000000\n0.000000 0.000000 5.273029\nNa Pd C\n2 1 2\ndirect\n0.333334 0.666668 0.280005 Na\n0.666668 0.333334 0.719996 Na\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.380241 C\n0.000000 0.000000 0.619760 C\n",
"nsites": 5,
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"density": 3.2420651020071753,
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"volume": 90.36026465469476,
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"formula_full": "Na2 Pd1 C2",
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"spacegroup": 164
},
{
"id": "jvasp-36306",
"created_at": "2022-09-04T14:37:16.048925Z",
"updated_at": "2022-09-04T14:37:16.048951Z",
"structure_string": "Be2 Si2 P4\n1.0\n-5.141695 0.000000 0.000000\n0.000000 5.141695 -0.000000\n2.570847 -2.570847 -5.131991\nBe Si P\n2 2 4\ndirect\n0.749999 0.249999 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.249999 0.749999 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.108710 0.124999 0.750000 P\n0.874999 0.358710 0.250000 P\n0.375000 0.891288 0.250000 P\n0.641288 0.624999 0.750000 P\n",
"nsites": 8,
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"elements": [
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"formula_full": "Be2 Si2 P4",
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{
"id": "jvasp-42234",
"created_at": "2022-09-04T14:36:08.433207Z",
"updated_at": "2022-09-04T14:36:08.433235Z",
"structure_string": "Li3 Cr2 Ni2 O8\n1.0\n5.744299 0.057441 0.009437\n2.839463 5.001996 0.026795\n2.848220 1.694276 4.764575\nLi Cr Ni O\n3 2 2 8\ndirect\n0.000000 0.000001 0.500000 Li\n-0.000001 0.500000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n0.499999 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.711994 0.766464 0.764674 O\n0.732167 0.235591 0.779993 O\n0.255842 0.218594 0.773863 O\n0.752151 0.248264 0.233079 O\n0.247848 0.751737 0.766921 O\n0.744157 0.781407 0.226137 O\n0.267832 0.764411 0.220007 O\n0.288005 0.233537 0.235327 O\n",
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"formula_full": "Li3 Cr2 Ni2 O8",
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{
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"created_at": "2022-09-04T14:38:32.691687Z",
"updated_at": "2022-09-04T14:38:32.691726Z",
"structure_string": "Li2 W1 S4\n1.0\n-0.000000 6.026444 -0.000000\n6.026444 -0.000000 -0.000000\n3.013221 3.013221 -4.691596\nLi W S\n2 1 4\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 W\n0.652912 0.083652 0.263434 S\n0.347087 0.347087 0.736567 S\n0.083652 0.652912 0.263434 S\n0.916346 0.916346 0.736567 S\n",
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"density": 3.176873042945649,
"density_atomic": 0.0410823409069083,
"volume": 170.38951153883488,
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"formula_full": "Li2 W1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 121
},
{
"id": "jvasp-40767",
"created_at": "2022-09-04T14:37:55.773518Z",
"updated_at": "2022-09-04T14:37:55.773532Z",
"structure_string": "Zr1 Fe1 Sb1\n1.0\n3.772196 0.000000 2.177878\n1.257398 3.556461 2.177878\n0.000000 0.000000 4.355757\nZr Fe Sb\n1 1 1\ndirect\n0.500001 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Sb\n",
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],
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"density": 7.639224443327577,
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"volume": 58.43538961928485,
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"formula_full": "Zr1 Fe1 Sb1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
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"formula_full": "Cr4 H4 O8",
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{
"id": "jvasp-90765",
"created_at": "2022-09-04T14:36:10.744710Z",
"updated_at": "2022-09-04T14:36:10.744736Z",
"structure_string": "Hf4 Mg4\n1.0\n6.575329 0.000000 0.000000\n-0.000000 6.575329 -0.000000\n-0.000000 -0.000000 6.575329\nHf Mg\n4 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.250000 0.250000 0.750000 Mg\n0.250000 0.750000 0.250000 Mg\n0.750000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"created_at": "2022-09-04T14:37:06.995747Z",
"updated_at": "2022-09-04T14:37:06.995768Z",
"structure_string": "Ce2 Si3 Ni1\n1.0\n4.071191 -0.000000 0.000000\n-2.035595 3.525755 0.000000\n-0.000000 -0.000000 8.088691\nCe Si Ni\n2 3 1\ndirect\n0.333332 0.666666 0.240986 Ce\n0.333332 0.666666 0.759014 Ce\n0.666666 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666666 0.333333 -0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:36:20.917823Z",
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"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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{
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"structure_string": "Li4 H8 N4\n1.0\n3.840214 -0.000000 0.000000\n0.000000 5.243264 0.000000\n-0.000000 -0.000000 6.760284\nLi H N\n4 8 4\ndirect\n0.179968 0.665337 0.584847 Li\n0.679968 0.834662 0.415153 Li\n0.320031 0.334663 0.084847 Li\n0.820031 0.165337 0.915153 Li\n0.674090 0.542754 0.761862 H\n0.174090 -0.042754 0.238137 H\n-0.174090 0.457245 0.261863 H\n0.325909 0.042754 0.738137 H\n0.656585 0.348371 0.574684 H\n0.156586 0.151629 0.425315 H\n0.843413 0.651629 0.074685 H\n0.343414 0.848370 0.925315 H\n0.183671 0.962036 0.390219 N\n0.683670 0.537963 0.609781 N\n0.316329 0.037963 0.890218 N\n0.816328 0.462036 0.109781 N\n",
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],
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"volume": 136.1200477456854,
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"formula_full": "Li4 H8 N4",
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"formula_anonymous": "ABC2",
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}
]
}