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{
"id": "jvasp-120910",
"created_at": "2022-09-04T14:38:54.843841Z",
"updated_at": "2022-09-04T14:38:54.843869Z",
"structure_string": "Ge1 Br3\n1.0\n6.694770 -0.019466 0.512337\n-0.146543 -6.715605 0.517803\n-1.390913 3.080177 -3.282812\nGe Br\n1 3\ndirect\n0.605518 0.164052 0.122636 Ge\n0.933877 0.037445 0.159943 Br\n0.605512 0.376692 0.835186 Br\n0.277136 0.708687 0.503495 Br\n",
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{
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"structure_string": "Mg2 Cr8 O18\n1.0\n4.723231 -0.000000 0.000000\n-0.000000 8.203241 0.000000\n-0.000000 -0.000000 8.203241\nMg Cr O\n2 8 18\ndirect\n0.150304 0.250000 0.250000 Mg\n0.849697 0.750000 0.749999 Mg\n0.372651 0.656737 0.036877 Cr\n0.627350 0.156738 0.536878 Cr\n0.627350 0.963123 0.156737 Cr\n0.372651 0.463123 0.656737 Cr\n0.627350 0.343262 0.963123 Cr\n0.372651 0.843262 0.463123 Cr\n0.627350 0.536878 0.343263 Cr\n0.372651 0.036877 0.843262 Cr\n0.959328 0.184622 0.479853 O\n0.540511 0.855330 0.953998 O\n0.540511 0.546001 0.855330 O\n0.459487 0.453999 0.144670 O\n0.459487 0.355330 0.453999 O\n0.459487 0.144669 0.046002 O\n0.459487 0.046001 0.355330 O\n0.959328 0.020146 0.184622 O\n0.040673 0.520147 0.684622 O\n0.959328 0.315378 0.020146 O\n0.040673 0.815378 0.520146 O\n0.040673 0.979854 0.815378 O\n0.540511 0.644670 0.546001 O\n0.040673 0.684623 0.979854 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.959328 0.479853 0.315378 O\n0.540511 0.953997 0.644670 O\n",
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"volume": 317.8411531166054,
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"formula_full": "Mg2 Cr8 O18",
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{
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"created_at": "2022-09-04T14:36:11.656350Z",
"updated_at": "2022-09-04T14:36:11.656359Z",
"structure_string": "Dy8 P8 S32\n1.0\n9.590029 0.000000 -4.694390\n-2.297939 9.310645 -4.694390\n0.009422 0.012029 12.162032\nDy P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.625000 0.875000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.625000 0.375000 0.250000 Dy\n0.125000 0.875000 0.250000 Dy\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.750000 Dy\n0.287542 0.250000 0.500000 P\n0.787542 0.250000 0.500000 P\n0.750000 0.787542 0.000000 P\n0.250000 0.712459 0.000000 P\n0.712458 0.750000 0.500000 P\n0.212458 0.750000 0.500000 P\n0.250000 0.212459 0.000000 P\n0.750000 0.287542 0.000000 P\n0.909745 0.884776 0.992749 S\n0.165080 0.729055 0.821206 S\n0.090255 0.115225 0.007251 S\n0.392026 0.090255 0.507251 S\n0.115225 0.916996 0.507251 S\n0.107974 0.583005 0.492749 S\n0.409745 0.107974 0.992749 S\n0.907848 0.843874 0.678794 S\n0.384775 0.409745 0.492749 S\n0.916996 0.392026 0.007251 S\n0.583004 0.384775 0.992749 S\n0.770946 0.334920 0.678794 S\n0.843874 0.770946 0.178794 S\n0.334920 0.907848 0.178794 S\n0.607974 0.909746 0.492749 S\n0.884775 0.083004 0.492749 S\n0.416996 0.615225 0.007251 S\n0.590255 0.892026 0.007251 S\n0.892026 0.416996 0.507251 S\n0.615225 0.590255 0.507251 S\n0.343874 0.407848 0.178794 S\n0.083004 0.607975 0.992749 S\n0.270946 0.343874 0.678794 S\n0.665080 0.092152 0.821206 S\n0.156126 0.229054 0.821206 S\n0.229054 0.665080 0.321206 S\n0.092152 0.156126 0.321206 S\n0.656126 0.592152 0.821206 S\n0.729054 0.656127 0.321206 S\n0.592152 0.165080 0.321206 S\n0.407848 0.834920 0.678794 S\n0.834920 0.270946 0.178794 S\n",
"nsites": 48,
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"formula_full": "Dy8 P8 S32",
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{
"id": "jvasp-115800",
"created_at": "2022-09-04T14:38:39.866833Z",
"updated_at": "2022-09-04T14:38:39.866877Z",
"structure_string": "Ca1 Sb1 N1\n1.0\n4.858394 0.000000 0.000000\n-2.429197 4.207493 -0.000000\n-0.000000 0.000000 3.632939\nCa Sb N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666665 0.333333 0.000000 Sb\n0.333332 0.666667 0.000000 N\n",
"nsites": 3,
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"elements": [
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"Sb",
"N"
],
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"density": 3.9319151831409016,
"density_atomic": 0.04039680473299193,
"volume": 74.26329928391367,
"volume_molar": 14.907468052991177,
"formula_full": "Ca1 Sb1 N1",
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{
"id": "jvasp-15709",
"created_at": "2022-09-04T14:36:36.513742Z",
"updated_at": "2022-09-04T14:36:36.513763Z",
"structure_string": "Ga2 Ni1 S4\n1.0\n1.816318 -3.145954 -0.000000\n1.816318 3.145954 -0.000000\n0.000000 -0.000000 12.061689\nGa Ni S\n2 1 4\ndirect\n0.666667 0.333334 0.782312 Ga\n0.333334 0.666667 0.217688 Ga\n0.000000 0.000000 0.500000 Ni\n0.333334 0.666667 0.402998 S\n0.666667 0.333334 0.597002 S\n0.333334 0.666667 0.869655 S\n0.666667 0.333334 0.130345 S\n",
"nsites": 7,
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"elements": [
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"S"
],
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"density": 3.932023205014787,
"density_atomic": 0.050782685428520664,
"volume": 137.84225747283242,
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"formula_full": "Ga2 Ni1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 164
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{
"id": "jvasp-40709",
"created_at": "2022-09-04T14:37:19.908396Z",
"updated_at": "2022-09-04T14:37:19.908413Z",
"structure_string": "Li6 Ni4 O2 F10\n1.0\n5.068196 -0.011018 -0.003459\n-1.702119 4.773663 -0.003842\n-1.675697 -2.370418 8.710020\nLi Ni O F\n6 4 2 10\ndirect\n0.862306 0.112310 0.724967 Li\n0.458347 0.208435 0.916587 Li\n0.220952 0.470956 0.441702 Li\n0.791762 0.541523 0.583336 Li\n0.124948 0.875009 0.250080 Li\n0.541660 0.791726 0.083332 Li\n0.964462 0.714439 0.928816 Ni\n0.291627 0.041676 0.583333 Ni\n0.618920 0.368912 0.237849 Ni\n0.041704 0.291673 0.083333 Ni\n0.280977 0.052396 0.083332 O\n0.802425 0.530951 0.083333 O\n0.102060 0.887196 0.748998 F\n0.708059 0.959192 0.919511 F\n0.211713 0.460554 0.919563 F\n0.446110 0.231244 0.417665 F\n0.049303 0.283965 0.583334 F\n0.646895 0.361775 0.748991 F\n0.971525 0.686402 0.417680 F\n0.533924 0.799344 0.583335 F\n0.374173 0.625312 0.247154 F\n0.872810 0.121663 0.247105 F\n",
"nsites": 22,
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"elements": [
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"F"
],
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"density": 3.932085487181432,
"density_atomic": 0.10452408675877892,
"volume": 210.4778016455832,
"volume_molar": 5.761486128932099,
"formula_full": "Li6 Ni4 O2 F10",
"formula_reduced": "Li3Ni2OF5",
"formula_anonymous": "AB2C3D5",
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{
"id": "jvasp-109489",
"created_at": "2022-09-04T14:38:20.477941Z",
"updated_at": "2022-09-04T14:38:20.477965Z",
"structure_string": "Rb2 Li1 Sb1 Br6\n1.0\n6.710446 -0.000000 3.874278\n2.236815 6.326669 3.874278\n-0.000000 -0.000000 7.748556\nRb Li Sb Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.744553 0.255448 0.255448 Br\n0.255448 0.255448 0.744553 Br\n0.255448 0.744553 0.744553 Br\n0.255448 0.744553 0.255448 Br\n0.744553 0.255448 0.744553 Br\n0.744553 0.744553 0.255448 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.9325392230429728,
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"formula_full": "Rb2 Li1 Sb1 Br6",
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},
{
"id": "jvasp-46407",
"created_at": "2022-09-04T14:38:06.023116Z",
"updated_at": "2022-09-04T14:38:06.023146Z",
"structure_string": "Na4 Mn2 O6\n1.0\n-5.222478 -0.000708 0.001383\n2.607448 4.521512 -0.005668\n-0.893624 -1.552844 -5.324078\nNa Mn O\n4 2 6\ndirect\n0.499354 0.996581 0.500467 Na\n0.184970 0.339353 0.500400 Na\n0.813720 0.653761 0.500408 Na\n0.499339 0.496507 0.000425 Na\n0.834084 0.163883 0.000432 Mn\n0.164594 0.829130 0.000428 Mn\n0.123118 0.564453 0.200779 O\n0.875564 0.428566 0.800080 O\n0.499348 0.803188 0.799673 O\n0.875546 0.940668 0.200779 O\n0.123131 0.052349 0.800080 O\n0.499331 0.189828 0.201179 O\n",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:36:38.633897Z",
"updated_at": "2022-09-04T14:36:38.633924Z",
"structure_string": "Na2 Zr2 O5\n1.0\n4.011753 0.000000 0.000000\n0.000000 4.011753 0.000000\n-0.000000 -0.000000 8.091649\nNa Zr O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.250370 Zr\n0.500000 0.500000 0.749630 Zr\n0.500000 0.000000 0.196841 O\n0.500000 0.000000 0.803159 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.196841 O\n0.000000 0.500000 0.803159 O\n",
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"volume": 130.22831092940012,
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"formula_full": "Na2 Zr2 O5",
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{
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"created_at": "2022-09-04T14:38:07.262450Z",
"updated_at": "2022-09-04T14:38:07.262474Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n0.000000 5.222755 0.037024\n8.601482 0.000000 0.000000\n0.000000 -0.891644 -7.603353\nRb Se Br\n2 2 6\ndirect\n0.214247 0.750000 0.659952 Rb\n0.785755 0.250000 0.340048 Rb\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.283039 0.507079 0.307806 Br\n0.716963 0.007079 0.692194 Br\n0.283039 -0.007079 0.307806 Br\n0.716963 0.492920 0.692194 Br\n0.747202 0.750000 0.086755 Br\n0.252800 0.250000 0.913246 Br\n",
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{
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"created_at": "2022-09-04T14:36:31.138783Z",
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"structure_string": "Rb1 La1 S2\n1.0\n4.132743 -0.005680 6.857648\n1.902322 3.668892 6.857648\n-0.009358 -0.005680 8.006673\nRb La S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.500000 0.500001 La\n0.766203 0.766204 0.766206 S\n0.233795 0.233795 0.233796 S\n",
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{
"id": "jvasp-118060",
"created_at": "2022-09-04T14:38:53.334458Z",
"updated_at": "2022-09-04T14:38:53.334476Z",
"structure_string": "Sn2 H2 Cl2\n1.0\n5.979031 0.000000 0.197536\n0.000000 4.125788 0.000000\n-2.510034 0.000000 5.228693\nSn H Cl\n2 2 2\ndirect\n0.661771 0.750000 0.756688 Sn\n0.338230 0.250000 0.243311 Sn\n0.549587 0.250000 0.622089 H\n0.450413 0.750000 0.377911 H\n0.238584 0.750000 0.773579 Cl\n0.761417 0.250000 0.226420 Cl\n",
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}
]
}