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{
"id": "jvasp-101941",
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.795290 0.225357 0.301908\n1.106159 4.462977 0.713282\n-0.150046 0.450414 9.430099\nHf H C O\n1 8 6 4\ndirect\n0.039709 0.828442 0.309015 Hf\n0.790853 0.202884 0.917210 H\n0.318279 0.322248 0.881951 H\n0.810209 0.741046 0.853943 H\n0.327179 0.881678 0.856399 H\n0.066097 0.331564 0.673150 H\n0.678801 0.220565 0.647186 H\n0.261407 0.722314 0.635896 H\n0.606277 0.899352 0.603278 H\n0.538183 0.393019 0.922315 C\n0.558828 0.694235 0.827480 C\n0.544521 0.695548 0.665215 C\n0.891348 0.442974 0.455105 C\n0.801031 0.409234 0.616312 C\n0.444394 0.400665 0.079747 C\n0.209888 0.641861 0.113289 O\n-0.016015 0.156516 0.415420 O\n0.591424 0.656079 0.362979 O\n0.580668 0.157847 0.171994 O\n",
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{
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"structure_string": "K1 Be2 Cd1\n1.0\n-2.440490 2.440490 3.451822\n2.440490 -2.440490 3.451822\n2.440490 2.440490 -3.451822\nK Be Cd\n1 2 1\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Cd\n",
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{
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"structure_string": "Sr1 H1 Se2\n1.0\n4.436797 -0.000000 -0.000000\n0.000000 4.436797 -0.000000\n0.000000 0.000000 6.075909\nSr H Se\n1 1 2\ndirect\n0.500000 0.500000 0.444644 Sr\n0.000000 0.000000 0.188895 H\n0.000000 0.000000 0.434742 Se\n0.500000 0.500000 0.941720 Se\n",
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{
"id": "jvasp-93105",
"created_at": "2022-09-04T14:36:11.056365Z",
"updated_at": "2022-09-04T14:36:11.056377Z",
"structure_string": "Ce1 Mg6 Sb1\n1.0\n6.766315 0.274301 0.000000\n-3.145606 5.448349 0.000000\n0.000000 0.000000 5.242465\nCe Mg Sb\n1 6 1\ndirect\n0.144305 0.322152 0.250000 Ce\n0.651847 0.325587 0.250000 Mg\n0.651847 0.826260 0.250000 Mg\n0.360009 0.185855 0.750001 Mg\n0.360008 0.674155 0.750001 Mg\n0.816571 0.158287 0.750001 Mg\n0.853873 0.676937 0.750001 Mg\n0.161536 0.830769 0.250000 Sb\n",
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{
"id": "jvasp-122123",
"created_at": "2022-09-04T14:38:54.787606Z",
"updated_at": "2022-09-04T14:38:54.787633Z",
"structure_string": "K2 Rb1 Y1 V2 O8\n1.0\n5.954374 0.000000 0.000000\n-2.977187 5.156639 0.000000\n-0.000000 -0.000000 7.623678\nK Rb Y V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.684586 K\n0.666666 0.333333 0.315414 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.242095 V\n0.666666 0.333333 0.757905 V\n0.333333 0.666667 0.022618 O\n0.666666 0.333333 0.977382 O\n0.174664 0.825336 0.324117 O\n0.825335 0.174665 0.675883 O\n0.174664 0.349329 0.324117 O\n0.825335 0.650671 0.675883 O\n0.650670 0.825336 0.324117 O\n0.349329 0.174665 0.675883 O\n",
"nsites": 14,
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"formula_full": "K2 Rb1 Y1 V2 O8",
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{
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"created_at": "2022-09-04T14:37:08.177952Z",
"updated_at": "2022-09-04T14:37:08.177979Z",
"structure_string": "Li1 Ga1 Si1\n1.0\n3.600761 0.000000 2.078900\n1.200253 3.394831 2.078900\n0.000000 0.000000 4.157801\nLi Ga Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ga\n0.499999 0.500000 0.500000 Si\n",
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{
"id": "jvasp-10083",
"created_at": "2022-09-04T14:38:09.046361Z",
"updated_at": "2022-09-04T14:38:09.046370Z",
"structure_string": "Li4 Al4 Se8\n1.0\n6.573855 0.000000 0.000000\n0.000000 6.871569 0.000000\n0.000000 0.000000 8.242735\nLi Al Se\n4 4 8\ndirect\n0.002291 0.586778 0.877690 Li\n0.502292 0.413222 0.122309 Li\n0.502292 0.913222 0.377690 Li\n0.002291 0.086778 0.622309 Li\n0.999595 0.574798 0.374075 Al\n0.499595 0.425202 0.625924 Al\n0.499595 0.925202 0.874075 Al\n0.999595 0.074798 0.125925 Al\n0.115871 0.907987 0.365985 Se\n0.615872 0.092013 0.634015 Se\n0.615872 0.592013 0.865984 Se\n0.115871 0.407987 0.134015 Se\n0.632043 0.567233 0.381529 Se\n0.132043 0.432767 0.618470 Se\n0.132043 0.932767 0.881529 Se\n0.632043 0.067233 0.118470 Se\n",
"nsites": 16,
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"elements": [
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"volume": 372.34658073245373,
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"formula_full": "Li4 Al4 Se8",
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"spacegroup": 33
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{
"id": "jvasp-2865",
"created_at": "2022-09-04T14:37:04.033594Z",
"updated_at": "2022-09-04T14:37:04.033621Z",
"structure_string": "Ca4 As2 O1\n1.0\n4.369035 0.000000 -1.231090\n-0.346892 4.355242 -1.231090\n-0.012230 -0.013243 8.324807\nCa As O\n4 2 1\ndirect\n0.671223 0.671223 0.342446 Ca\n0.328777 0.328777 0.657554 Ca\n0.499999 -0.000000 -0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.862723 0.862724 0.725448 As\n0.137277 0.137277 0.274552 As\n0.500000 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:12.543140Z",
"updated_at": "2022-09-04T14:36:12.543172Z",
"structure_string": "Li2 V2 F8\n1.0\n0.000000 4.563715 -0.072222\n5.557818 0.000000 0.000000\n0.000000 -0.237007 -5.118682\nLi V F\n2 2 8\ndirect\n0.499999 0.365942 0.750000 Li\n0.499999 0.634058 0.250000 Li\n-0.000000 0.844688 0.750000 V\n-0.000000 0.155312 0.250000 V\n0.224291 0.115893 0.918386 F\n0.224291 0.884107 0.418386 F\n0.262230 0.626235 0.912303 F\n0.262231 0.373765 0.412304 F\n0.737768 0.626235 0.587696 F\n0.737768 0.373765 0.087696 F\n0.775707 0.115893 0.581613 F\n0.775707 0.884107 0.081613 F\n",
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{
"id": "jvasp-106493",
"created_at": "2022-09-04T14:36:57.354278Z",
"updated_at": "2022-09-04T14:36:57.354295Z",
"structure_string": "Ba3 Ca1\n1.0\n5.441503 -0.137501 -4.953261\n-1.154223 5.319458 -4.953261\n0.113761 0.137501 7.357432\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
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{
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"structure_string": "Sr1 H1 Br3\n1.0\n4.512546 -0.041097 0.008450\n-0.405809 5.916494 0.138865\n-1.725729 -2.277773 5.914413\nSr H Br\n1 1 3\ndirect\n0.646481 0.209645 0.082689 Sr\n0.887643 0.803458 0.805642 H\n0.701319 0.686211 0.016345 Br\n0.283158 0.336630 0.400823 Br\n0.988131 0.974766 0.691994 Br\n",
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{
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"structure_string": "B2 C4 N2\n1.0\n3.602083 0.000000 0.000000\n0.000000 3.606755 0.000000\n0.000000 0.000000 3.648880\nB C N\n2 4 2\ndirect\n0.747221 0.499999 0.000000 B\n0.252778 0.000000 0.000000 B\n0.744950 0.000000 0.500000 C\n0.255049 0.499999 0.500000 C\n0.500000 0.749999 0.742671 C\n0.500000 0.250000 0.257329 C\n0.000000 0.250000 0.741972 N\n0.000000 0.749999 0.258028 N\n",
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