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{
"id": "jvasp-67034",
"created_at": "2022-09-04T14:35:44.200181Z",
"updated_at": "2022-09-04T14:35:44.200203Z",
"structure_string": "Mn1 Be2 Cu1\n1.0\n2.561596 0.000000 -0.000000\n0.000000 2.561596 0.000000\n-0.000000 0.000000 5.999616\nMn Be Cu\n1 2 1\ndirect\n0.500001 0.500001 0.780960 Mn\n0.000000 0.000000 0.023663 Be\n0.500001 0.500001 0.228590 Be\n0.000000 0.000000 0.466789 Cu\n",
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{
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"structure_string": "Pr2 H6 O6\n1.0\n3.245015 -5.620531 -0.000000\n3.245015 5.620531 0.000000\n-0.000000 -0.000000 3.777297\nPr H O\n2 6 6\ndirect\n0.333334 0.666668 0.250000 Pr\n0.666668 0.333334 0.750001 Pr\n0.272126 0.138434 0.250000 H\n0.866309 0.727876 0.250000 H\n0.861567 0.133693 0.250000 H\n0.727876 0.861568 0.750001 H\n0.133692 0.272126 0.750001 H\n0.138434 0.866309 0.750001 H\n0.389770 0.307949 0.250000 O\n0.918180 0.610232 0.250000 O\n0.692052 0.081821 0.250000 O\n0.610231 0.692052 0.750001 O\n0.081821 0.389770 0.750001 O\n0.307950 0.918180 0.750001 O\n",
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{
"id": "jvasp-66968",
"created_at": "2022-09-04T14:35:54.331552Z",
"updated_at": "2022-09-04T14:35:54.331582Z",
"structure_string": "Mn1 Be2 Cu1\n1.0\n2.561254 0.000000 0.000000\n0.000000 2.561254 0.000000\n-0.000000 -0.000000 6.000970\nMn Be Cu\n1 2 1\ndirect\n0.499999 0.499999 0.780981 Mn\n0.000000 0.000000 0.023681 Be\n0.499999 0.499999 0.228549 Be\n0.000000 0.000000 0.466788 Cu\n",
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},
{
"id": "jvasp-53365",
"created_at": "2022-09-04T14:38:07.912187Z",
"updated_at": "2022-09-04T14:38:07.912217Z",
"structure_string": "Mg4 Si2 O8\n1.0\n5.004587 -0.027449 2.969133\n1.678273 4.746875 2.906854\n0.069051 -0.027449 5.818666\nMg Si O\n4 2 8\ndirect\n0.110166 0.139833 0.110166 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.499999 0.500000 Mg\n0.889834 0.860165 0.889834 Mg\n0.500000 0.499999 -0.000000 Si\n-0.000000 0.499999 0.500000 Si\n0.250078 0.284918 0.250078 O\n0.220766 0.289314 0.700603 O\n0.250078 0.714924 0.250078 O\n0.700603 0.289314 0.220766 O\n0.299397 0.710684 0.779234 O\n0.749923 0.285074 0.749922 O\n0.779234 0.710684 0.299397 O\n0.749922 0.715081 0.749922 O\n",
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"density_atomic": 0.10161055572935566,
"volume": 137.7809608412106,
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
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{
"id": "jvasp-52598",
"created_at": "2022-09-04T14:37:05.981805Z",
"updated_at": "2022-09-04T14:37:05.981823Z",
"structure_string": "Be3 F6\n1.0\n4.601193 -1.010684 0.484948\n-3.175875 3.479407 -0.484948\n0.921013 -0.531747 7.034562\nBe F\n3 6\ndirect\n0.005131 0.605294 0.942798 Be\n0.549187 0.549188 0.666667 Be\n0.605294 0.005132 0.390535 Be\n0.142315 0.469406 0.283242 F\n0.194765 0.441475 0.843969 F\n0.686230 0.906198 0.553122 F\n0.441475 0.194766 0.489364 F\n0.906197 0.686230 0.780211 F\n0.469406 0.142315 0.050091 F\n",
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"elements": [
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"spacegroup": 5
},
{
"id": "jvasp-103874",
"created_at": "2022-09-04T14:36:48.957563Z",
"updated_at": "2022-09-04T14:36:48.957584Z",
"structure_string": "Sn1 H10 C10 O4\n1.0\n4.572614 0.015582 1.064623\n1.242291 6.332212 -0.053766\n0.046925 -0.248806 8.526456\nSn H C O\n1 10 10 4\ndirect\n0.532878 0.226721 0.837080 Sn\n0.232665 0.911775 0.916031 H\n0.605735 0.843805 0.946272 H\n0.319341 0.024362 0.090956 H\n0.833064 0.541675 0.758062 H\n0.459975 0.609610 0.727839 H\n0.746361 0.429037 0.583166 H\n0.681741 0.068495 0.387777 H\n0.986967 0.810165 0.157663 H\n0.383949 0.385013 0.286318 H\n0.078740 0.643327 0.516439 H\n0.885975 0.430133 0.069145 C\n0.277215 0.678607 0.436875 C\n0.447983 0.534643 0.309442 C\n0.704915 0.582150 0.208627 C\n0.788485 0.774894 0.237227 C\n0.660946 0.485862 0.710973 C\n0.360792 0.871347 0.465479 C\n0.179771 0.023343 0.604987 C\n0.404774 0.967563 0.963145 C\n0.617710 0.918862 0.364655 C\n0.779477 0.272436 0.030605 O\n0.140116 0.465876 -0.004091 O\n0.286267 0.181041 0.643523 O\n0.925667 0.987567 0.678258 O\n",
"nsites": 25,
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],
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"formula_full": "Sn1 H10 C10 O4",
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},
{
"id": "jvasp-46763",
"created_at": "2022-09-04T14:36:31.509436Z",
"updated_at": "2022-09-04T14:36:31.509462Z",
"structure_string": "Li2 Co3 Sn1 O8\n1.0\n5.760652 -0.042448 -0.030016\n2.843564 5.010095 -0.030016\n2.843564 1.641733 4.733569\nLi Co Sn O\n2 3 1 8\ndirect\n0.120499 0.120499 0.120499 Li\n0.494700 0.494699 0.494699 Li\n0.012831 0.498183 0.498183 Co\n0.498184 0.498183 0.012830 Co\n0.498183 0.012830 0.498183 Co\n0.888263 0.888262 0.888262 Sn\n0.265086 0.265086 0.265086 O\n0.247259 0.712656 0.247258 O\n0.247259 0.247258 0.712657 O\n0.712657 0.247259 0.247258 O\n0.301303 0.736727 0.736728 O\n0.736728 0.736728 0.301302 O\n0.736728 0.301303 0.736728 O\n0.740319 0.740318 0.740318 O\n",
"nsites": 14,
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"formula_full": "Li2 Co3 Sn1 O8",
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},
{
"id": "jvasp-46267",
"created_at": "2022-09-04T14:38:09.562659Z",
"updated_at": "2022-09-04T14:38:09.562684Z",
"structure_string": "Li8 Cr2 O8\n1.0\n-5.131995 -0.025269 0.024443\n1.951163 4.795088 -0.010414\n-0.923462 -2.376685 -7.207075\nLi Cr O\n8 2 8\ndirect\n0.741477 0.239952 0.004668 Li\n0.218021 0.395019 0.209464 Li\n0.252717 0.914748 0.417718 Li\n0.759366 0.492851 0.437838 Li\n0.240634 0.507150 0.562161 Li\n0.747282 0.085253 0.582281 Li\n0.781979 0.604982 0.790535 Li\n0.258523 0.760049 0.995331 Li\n0.219028 0.161422 0.775918 Cr\n0.780971 0.838579 0.224082 Cr\n0.660252 0.839530 0.018217 O\n0.001022 0.630252 0.194475 O\n0.516471 0.699546 0.384330 O\n0.969932 0.197580 0.374646 O\n0.030067 0.802421 0.625353 O\n0.483529 0.300455 0.615670 O\n-0.001021 0.369749 0.805524 O\n0.339748 0.160471 0.981782 O\n",
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"formula_full": "Li8 Cr2 O8",
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},
{
"id": "jvasp-113198",
"created_at": "2022-09-04T14:38:44.327941Z",
"updated_at": "2022-09-04T14:38:44.327968Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n2.853095 0.000078 -0.000006\n1.427035 4.863422 0.000015\n-0.000017 0.000058 12.764336\nLi Fe O F\n4 4 2 8\ndirect\n0.775024 0.449617 0.888402 Li\n0.224971 0.550385 0.388401 Li\n0.511668 0.976371 0.992409 Li\n0.488331 0.023631 0.492407 Li\n0.750077 0.500110 0.616565 Fe\n0.249926 0.499889 0.116566 Fe\n0.962634 0.075266 0.257554 Fe\n0.037362 0.924730 0.757555 Fe\n0.324301 0.351826 0.254195 O\n0.675694 0.648173 0.754195 O\n0.873612 0.252544 0.028307 F\n0.126389 0.747457 0.528307 F\n0.847864 0.304637 0.466182 F\n0.152135 0.695365 0.966183 F\n0.578276 0.843062 0.143819 F\n0.421729 0.156940 0.643819 F\n0.579211 0.841851 0.352567 F\n0.420785 0.158148 0.852568 F\n",
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},
{
"id": "jvasp-96885",
"created_at": "2022-09-04T14:36:18.548670Z",
"updated_at": "2022-09-04T14:36:18.548696Z",
"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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"volume": 275.50534271955974,
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"formula_full": "Mg8 B4 O12 F4",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 62
},
{
"id": "jvasp-61675",
"created_at": "2022-09-04T14:35:49.225502Z",
"updated_at": "2022-09-04T14:35:49.225522Z",
"structure_string": "Li4 Al4 Si8 O24\n1.0\n0.000000 5.188713 0.023598\n8.498787 0.000000 0.000000\n0.000000 -1.982730 -8.933243\nLi Al Si O\n4 4 8 24\ndirect\n0.022010 0.012538 0.252675 Li\n0.477990 0.512538 0.747324 Li\n0.977989 0.987463 0.747324 Li\n0.522010 0.487463 0.252675 Li\n0.026284 0.654716 0.249924 Al\n0.473715 0.154716 0.750075 Al\n0.973715 0.345284 0.750075 Al\n0.526284 0.845284 0.249924 Al\n0.813278 0.658158 0.549859 Si\n0.686721 0.158157 0.450141 Si\n0.313278 0.841843 0.549859 Si\n0.186721 0.341843 0.450141 Si\n0.228902 0.657193 0.952377 Si\n0.728901 0.842807 0.952377 Si\n0.771098 0.342807 0.047623 Si\n0.271098 0.157193 0.047623 Si\n0.248725 0.830347 0.363411 O\n0.376263 0.211441 0.391891 O\n0.123737 0.711441 0.608108 O\n0.769082 0.491530 0.624452 O\n0.730916 0.991530 0.375547 O\n0.230917 0.508470 0.375547 O\n0.269083 0.008470 0.624453 O\n0.748724 0.669653 0.363411 O\n0.751275 0.169653 0.636589 O\n0.251275 0.330347 0.636589 O\n0.012517 0.217378 0.109733 O\n0.197622 0.170261 0.861725 O\n0.987483 0.782623 0.890267 O\n0.512516 0.282623 0.109733 O\n0.329783 0.984738 0.117761 O\n0.170216 0.484738 0.882239 O\n0.670216 0.015262 0.882239 O\n0.829783 0.515262 0.117761 O\n0.876262 0.288560 0.391891 O\n0.302377 0.670261 0.138275 O\n0.802377 0.829740 0.138275 O\n0.697622 0.329740 0.861725 O\n0.487483 0.717378 0.890267 O\n0.623736 0.788560 0.608108 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
}
]
}