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{
"id": "jvasp-68198",
"created_at": "2022-09-04T14:36:15.354128Z",
"updated_at": "2022-09-04T14:36:15.354152Z",
"structure_string": "K2 Be1 Ga1\n1.0\n-2.653877 2.653877 3.753871\n2.653877 -2.653877 3.753871\n2.653877 2.653877 -3.753871\nK Be Ga\n2 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.750000 0.500001 K\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500001 Ga\n",
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{
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"structure_string": "Zr1 Be2 V1\n1.0\n-1.827433 1.827433 4.079941\n1.827433 -1.827433 4.079941\n1.827433 1.827433 -4.079941\nZr Be V\n1 2 1\ndirect\n0.749999 0.250000 0.499999 Zr\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 V\n",
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{
"id": "jvasp-86409",
"created_at": "2022-09-04T14:36:15.341701Z",
"updated_at": "2022-09-04T14:36:15.341727Z",
"structure_string": "Li4 B4 Ir4\n1.0\n5.333837 -0.006437 -1.555688\n-2.674149 4.615060 -1.555688\n-0.003288 -0.005696 6.094413\nLi B Ir\n4 4 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000001 0.499999 Li\n0.500000 0.499999 0.499999 Li\n-0.000000 0.500000 -0.000000 Li\n0.948436 0.051563 0.749999 B\n0.698436 0.301563 0.249999 B\n0.301563 0.698435 0.749999 B\n0.051563 0.948436 0.249999 B\n0.258547 0.008547 0.017093 Ir\n0.741452 0.991452 0.982905 Ir\n0.008546 0.258546 0.517093 Ir\n0.991453 0.741452 0.482905 Ir\n",
"nsites": 12,
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"elements": [
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"density": 9.308789980795792,
"density_atomic": 0.08009588594840575,
"volume": 149.82042907584383,
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"formula_full": "Li4 B4 Ir4",
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{
"id": "jvasp-98116",
"created_at": "2022-09-04T14:36:15.338075Z",
"updated_at": "2022-09-04T14:36:15.338094Z",
"structure_string": "Mn40 Si16\n1.0\n8.474242 -0.000000 0.000000\n-0.000000 8.686537 -0.000000\n-0.000000 0.000000 8.686537\nMn Si\n40 16\ndirect\n0.000000 0.866691 0.866691 Mn\n0.848744 0.220925 0.175200 Mn\n0.534847 0.868149 0.042612 Mn\n0.284847 0.542612 0.631851 Mn\n0.329234 0.422076 0.184200 Mn\n0.929449 0.005862 0.399218 Mn\n0.250000 0.633309 0.366691 Mn\n0.679449 0.899218 0.494138 Mn\n0.820551 0.505862 0.100782 Mn\n0.570551 0.600782 0.994138 Mn\n0.420766 0.922076 0.315800 Mn\n0.401256 0.279075 0.675200 Mn\n0.098744 0.324801 0.720926 Mn\n0.429449 0.994138 0.600782 Mn\n0.465153 0.042612 0.868149 Mn\n0.750000 0.366691 0.633309 Mn\n0.348744 0.779075 0.824801 Mn\n0.965153 0.957389 0.131851 Mn\n0.670766 0.184200 0.422076 Mn\n0.651256 0.824801 0.779075 Mn\n0.750000 0.045276 0.954724 Mn\n0.598744 0.675200 0.279075 Mn\n0.000000 0.545276 0.545276 Mn\n0.179449 0.100782 0.505862 Mn\n0.784847 0.457388 0.368149 Mn\n0.250000 0.954724 0.045276 Mn\n0.170766 0.815800 0.577925 Mn\n0.034847 0.131851 0.957389 Mn\n0.151256 0.175200 0.220925 Mn\n0.079234 0.684200 0.077924 Mn\n0.715153 0.631851 0.542612 Mn\n0.901256 0.720926 0.324801 Mn\n0.579234 0.315800 0.922076 Mn\n0.215153 0.368149 0.457388 Mn\n0.070551 0.399218 0.005862 Mn\n0.320551 0.494138 0.899218 Mn\n0.829234 0.577925 0.815800 Mn\n0.920766 0.077924 0.684200 Mn\n0.500000 0.133309 0.133309 Mn\n0.500000 0.454724 0.454724 Mn\n0.298366 0.236105 0.965686 Si\n0.401768 0.195946 0.379892 Si\n0.451634 0.736105 0.534315 Si\n0.701634 0.965686 0.236105 Si\n0.798366 0.763895 0.034315 Si\n0.548366 0.534315 0.736105 Si\n0.098232 0.620108 0.804055 Si\n0.848232 0.304055 0.879893 Si\n0.201634 0.034315 0.763895 Si\n0.048366 0.465685 0.263895 Si\n0.151768 0.879893 0.304055 Si\n0.901768 0.804055 0.620108 Si\n0.348232 0.695946 0.120108 Si\n0.598232 0.379892 0.195946 Si\n0.651768 0.120108 0.695946 Si\n0.951634 0.263895 0.465685 Si\n",
"nsites": 56,
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"elements": [
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"volume": 639.4317692276376,
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"formula_full": "Mn40 Si16",
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"spacegroup": 92
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{
"id": "jvasp-66595",
"created_at": "2022-09-04T14:36:15.336683Z",
"updated_at": "2022-09-04T14:36:15.336703Z",
"structure_string": "Ba4 P1 Ru1\n1.0\n-0.000000 4.739347 4.739347\n4.739347 -0.000000 4.739347\n4.739347 4.739347 0.000000\nBa P Ru\n4 1 1\ndirect\n0.125677 0.624775 0.624775 Ba\n0.624775 0.624775 0.624775 Ba\n0.624775 0.125677 0.624775 Ba\n0.624775 0.624775 0.125677 Ba\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 Ru\n",
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"density_atomic": 0.028181605563725846,
"volume": 212.9048320697151,
"volume_molar": 21.369047786799776,
"formula_full": "Ba4 P1 Ru1",
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"spacegroup": 216
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{
"id": "jvasp-91764",
"created_at": "2022-09-04T14:36:15.336545Z",
"updated_at": "2022-09-04T14:36:15.336555Z",
"structure_string": "Na2 C2 O4\n1.0\n-2.946106 -2.887508 1.436170\n-2.946106 2.887508 1.436170\n-0.050987 0.000000 -6.378662\nNa C O\n2 2 4\ndirect\n0.816157 0.183844 0.250000 Na\n0.183844 0.816158 0.750000 Na\n0.314682 0.685319 0.250000 C\n0.685320 0.314682 0.750000 C\n0.110936 0.660031 0.342597 O\n0.339970 0.889065 0.157404 O\n0.889065 0.339970 0.657404 O\n0.660032 0.110937 0.842597 O\n",
"nsites": 8,
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],
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"density": 2.042344592172663,
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"volume": 108.94822009907679,
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"formula_full": "Na2 C2 O4",
"formula_reduced": "NaCO2",
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"spacegroup": 15
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{
"id": "jvasp-14566",
"created_at": "2022-09-04T14:36:15.335289Z",
"updated_at": "2022-09-04T14:36:15.335303Z",
"structure_string": "Dy1 S1\n1.0\n3.375009 0.000000 1.948562\n1.125003 3.181989 1.948562\n0.000000 0.000000 3.897125\nDy S\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 S\n",
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"volume": 41.85216658096431,
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"spacegroup": 225
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{
"id": "jvasp-96498",
"created_at": "2022-09-04T14:36:15.330627Z",
"updated_at": "2022-09-04T14:36:15.330661Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n6.032577 0.013761 -2.141368\n-3.036361 5.212742 -2.141369\n0.007888 0.013761 6.401358\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.691606 0.869882 0.178245 O\n0.130118 0.821755 0.308394 O\n0.486743 0.178304 0.308426 O\n0.178245 0.691606 0.869882 O\n0.869883 0.178245 0.691606 O\n0.691574 0.513257 0.821696 O\n0.821696 0.691573 0.513257 O\n0.513257 0.821695 0.691574 O\n0.308426 0.486743 0.178304 O\n0.178304 0.308426 0.486743 O\n0.308394 0.130118 0.821755 O\n0.821755 0.308394 0.130118 O\n",
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{
"id": "jvasp-71164",
"created_at": "2022-09-04T14:36:15.324122Z",
"updated_at": "2022-09-04T14:36:15.324157Z",
"structure_string": "Be1 Zn2 Ga1\n1.0\n2.713771 0.000000 -0.000000\n0.000000 2.713771 0.000000\n0.000000 -0.000000 7.733028\nBe Zn Ga\n1 2 1\ndirect\n0.000000 0.000000 0.485737 Be\n0.000000 0.000000 0.015171 Zn\n0.500000 0.500000 0.282629 Zn\n0.500000 0.500000 0.716463 Ga\n",
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{
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"created_at": "2022-09-04T14:36:15.323503Z",
"updated_at": "2022-09-04T14:36:15.323524Z",
"structure_string": "Hf1 Sc1 Be2\n1.0\n-1.888814 1.888814 4.356976\n1.888814 -1.888814 4.356976\n1.888814 1.888814 -4.356976\nHf Sc Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Hf\n0.749999 0.250000 0.499999 Sc\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
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},
{
"id": "jvasp-88664",
"created_at": "2022-09-04T14:36:15.319121Z",
"updated_at": "2022-09-04T14:36:15.319149Z",
"structure_string": "Nb4 Te16 Ir4\n1.0\n3.832548 0.000000 0.000000\n0.000000 12.700814 0.000000\n0.000000 0.000000 13.378086\nNb Te Ir\n4 16 4\ndirect\n0.000000 0.054592 0.004691 Nb\n0.500000 0.945407 0.504691 Nb\n0.000000 0.270424 0.491665 Nb\n0.500000 0.729575 0.991666 Nb\n0.500000 0.150511 0.607893 Te\n0.000000 0.849489 0.107893 Te\n0.500000 0.323580 0.348366 Te\n0.000000 0.676420 0.848366 Te\n0.500000 0.435641 0.895450 Te\n0.000000 0.564359 0.395449 Te\n0.500000 0.585922 0.137895 Te\n0.000000 0.414078 0.637895 Te\n0.500000 0.654296 0.596205 Te\n0.500000 0.806248 0.354532 Te\n0.000000 0.892228 0.647867 Te\n0.000000 0.193752 0.854532 Te\n0.500000 0.934263 0.891206 Te\n0.000000 0.065736 0.391206 Te\n0.000000 0.345704 0.096205 Te\n0.500000 0.107772 0.147867 Te\n0.500000 0.246659 0.992489 Ir\n0.000000 0.753340 0.492489 Ir\n0.500000 0.465415 0.499945 Ir\n0.000000 0.534585 0.999945 Ir\n",
"nsites": 24,
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"density": 8.114259533554598,
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{
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"created_at": "2022-09-04T14:36:15.315658Z",
"updated_at": "2022-09-04T14:36:15.315678Z",
"structure_string": "Be1 Cu1 Si1\n1.0\n-1.268316 1.268316 5.517390\n1.268316 -1.268316 5.517390\n1.268316 1.268316 -5.517390\nBe Cu Si\n1 1 1\ndirect\n0.991635 0.991635 0.000000 Be\n0.352183 0.352183 0.000000 Cu\n0.656182 0.656182 0.000000 Si\n",
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]
}