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{
"id": "jvasp-12213",
"created_at": "2022-09-04T14:38:09.228860Z",
"updated_at": "2022-09-04T14:38:09.228894Z",
"structure_string": "Cr2 B2 O6\n1.0\n4.174062 -0.003102 3.518731\n1.634082 3.840909 3.518731\n-0.004694 -0.003102 5.459325\nCr B O\n2 2 6\ndirect\n0.500000 0.500001 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750001 0.750000 B\n0.250000 0.250000 0.250000 B\n0.449726 0.050275 0.750000 O\n0.749999 0.449726 0.050275 O\n0.949725 0.250001 0.550275 O\n0.550274 0.949726 0.250000 O\n0.250000 0.550275 0.949725 O\n0.050274 0.750001 0.449725 O\n",
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{
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"structure_string": "Cr1 B1 O4\n1.0\n-2.237731 2.237730 3.663897\n2.237731 -2.237730 3.663897\n2.237730 2.237731 -3.663897\nCr B O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.749999 0.499999 B\n0.590908 0.012194 0.876277 O\n0.285369 0.409090 0.421285 O\n0.135917 0.714630 0.123722 O\n-0.012195 0.864082 0.578713 O\n",
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{
"id": "jvasp-106826",
"created_at": "2022-09-04T14:37:01.853419Z",
"updated_at": "2022-09-04T14:37:01.853445Z",
"structure_string": "Cr3 Ni1 B6\n1.0\n8.997979 0.009052 0.000000\n-8.502534 2.944591 0.000000\n0.000000 0.000000 2.952022\nCr Ni B\n3 1 6\ndirect\n0.796420 0.203579 0.500000 Cr\n0.929053 0.070946 -0.000000 Cr\n0.071897 0.928103 0.500000 Cr\n0.202677 0.797323 -0.000000 Ni\n0.524519 0.475481 -0.000000 B\n0.475996 0.524004 0.500000 B\n0.324820 0.675179 -0.000000 B\n0.674473 0.325526 0.500000 B\n0.621274 0.378725 -0.000000 B\n0.378872 0.621128 0.500000 B\n",
"nsites": 10,
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"elements": [
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"chemical_system": "B-Cr-Ni",
"density": 5.917738173096294,
"density_atomic": 0.12748254509526163,
"volume": 78.4421113692661,
"volume_molar": 4.723894361773168,
"formula_full": "Cr3 Ni1 B6",
"formula_reduced": "Cr3NiB6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 5.030112010000001,
"spacegroup": 38
},
{
"id": "jvasp-90196",
"created_at": "2022-09-04T14:36:00.321740Z",
"updated_at": "2022-09-04T14:36:00.321763Z",
"structure_string": "Nd1 Cr2 B6\n1.0\n-0.000000 -0.000000 -3.113867\n-3.297424 4.163505 -1.556934\n3.297424 4.163505 -1.556934\nNd Cr B\n1 2 6\ndirect\n-0.000001 0.499999 0.499999 Nd\n0.845408 0.154592 0.154592 Cr\n0.154591 0.845407 0.845407 Cr\n0.500000 0.137748 0.862251 B\n0.500000 0.862251 0.137748 B\n0.697638 0.037516 0.567206 B\n0.302360 0.432793 0.962483 B\n0.697638 0.567206 0.037516 B\n0.302360 0.962483 0.432793 B\n",
"nsites": 9,
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"elements": [
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"Cr",
"B"
],
"chemical_system": "B-Cr-Nd",
"density": 6.080908978025452,
"density_atomic": 0.10526368505789817,
"volume": 85.4995718138666,
"volume_molar": 5.721005070920369,
"formula_full": "Nd1 Cr2 B6",
"formula_reduced": "Nd(CrB3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 4.947141311111112,
"spacegroup": 71
},
{
"id": "jvasp-102633",
"created_at": "2022-09-04T14:36:55.405172Z",
"updated_at": "2022-09-04T14:36:55.405187Z",
"structure_string": "Cr2 B4 Mo4\n1.0\n5.830128 0.000000 0.000000\n0.000000 5.830128 0.000000\n0.000000 -0.000000 3.126428\nCr B Mo\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.113740 0.613740 -0.000000 B\n0.886261 0.386260 -0.000000 B\n0.613740 0.886261 -0.000000 B\n0.386260 0.113740 -0.000000 B\n0.677702 0.177702 0.500000 Mo\n0.322298 0.822298 0.500000 Mo\n0.177702 0.322298 0.500000 Mo\n0.822298 0.677702 0.500000 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Cr-Mo",
"density": 8.297282931945603,
"density_atomic": 0.09410124923490899,
"volume": 106.26851483168485,
"volume_molar": 6.399639546725539,
"formula_full": "Cr2 B4 Mo4",
"formula_reduced": "Cr(BMo)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-101207",
"created_at": "2022-09-04T14:36:48.327637Z",
"updated_at": "2022-09-04T14:36:48.327658Z",
"structure_string": "Cr1 B4 Mo1\n1.0\n2.995753 -0.000000 0.000000\n-1.497876 2.594399 0.000000\n-0.000000 -0.000000 6.352933\nCr B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666666 0.333334 0.764578 B\n0.666666 0.333334 0.235421 B\n0.333332 0.666667 0.764578 B\n0.333332 0.666667 0.235421 B\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-Cr-Mo",
"density": 6.429463505927947,
"density_atomic": 0.12151620673081047,
"volume": 49.37612983008544,
"volume_molar": 4.955833400346823,
"formula_full": "Cr1 B4 Mo1",
"formula_reduced": "CrB4Mo",
"formula_anonymous": "ABC4",
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"spacegroup": 191
},
{
"id": "jvasp-101732",
"created_at": "2022-09-04T14:36:44.364300Z",
"updated_at": "2022-09-04T14:36:44.364310Z",
"structure_string": "Cr1 B4 Mo1\n1.0\n4.194133 0.031536 -1.288439\n-0.732457 2.732077 -3.355495\n-0.037877 -0.032077 4.388351\nCr B Mo\n1 4 1\ndirect\n0.000001 -0.000004 0.000007 Cr\n0.079913 0.746378 0.333668 B\n0.587241 0.253684 0.333596 B\n0.920085 0.253626 0.666374 B\n0.412757 0.746317 0.666449 B\n0.499998 0.500004 0.000028 Mo\n",
"nsites": 6,
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"elements": [
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"density": 6.377927046308864,
"density_atomic": 0.12054217288250066,
"volume": 49.7751107062633,
"volume_molar": 4.995878716961676,
"formula_full": "Cr1 B4 Mo1",
"formula_reduced": "CrB4Mo",
"formula_anonymous": "ABC4",
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"spacegroup": 71
},
{
"id": "jvasp-99585",
"created_at": "2022-09-04T14:36:33.358367Z",
"updated_at": "2022-09-04T14:36:33.358393Z",
"structure_string": "Cr1 B2 Mo1\n1.0\n4.395747 0.001031 0.000000\n-3.326865 2.873075 0.000000\n0.000000 0.000000 3.004670\nCr B Mo\n1 2 1\ndirect\n0.859004 0.140997 0.500000 Cr\n0.435901 0.564102 -0.000000 B\n0.555665 0.444337 0.500000 B\n0.149436 0.850568 -0.000000 Mo\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.417768448810864,
"density_atomic": 0.1053818030262504,
"volume": 37.95721732910195,
"volume_molar": 5.7145926403440805,
"formula_full": "Cr1 B2 Mo1",
"formula_reduced": "CrB2Mo",
"formula_anonymous": "ABC2",
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"spacegroup": 38
},
{
"id": "jvasp-110564",
"created_at": "2022-09-04T14:38:38.621653Z",
"updated_at": "2022-09-04T14:38:38.621669Z",
"structure_string": "Mn1 Cr1 B2\n1.0\n4.130699 0.004456 0.000000\n-3.069118 2.764637 0.000000\n0.000000 0.000000 2.930375\nMn Cr B\n1 1 2\ndirect\n0.856933 0.143069 0.000000 Mn\n0.144396 0.855606 0.500001 Cr\n0.432881 0.567121 0.500001 B\n0.565793 0.434209 0.000000 B\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.371435483726328,
"density_atomic": 0.11938653368773115,
"volume": 33.504616278268436,
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"formula_full": "Mn1 Cr1 B2",
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},
{
"id": "jvasp-92880",
"created_at": "2022-09-04T14:35:54.233528Z",
"updated_at": "2022-09-04T14:35:54.233550Z",
"structure_string": "Mg6 Cr1 B1\n1.0\n6.712266 0.469584 0.000000\n-2.949462 5.108616 0.000000\n0.000000 0.000000 4.375733\nMg Cr B\n6 1 1\ndirect\n0.619101 0.307773 0.250000 Mg\n0.619101 0.811325 0.250000 Mg\n0.303876 0.139930 0.750000 Mg\n0.303877 0.663947 0.750000 Mg\n0.850157 0.175079 0.750000 Mg\n0.875436 0.687716 0.750000 Mg\n0.146573 0.323287 0.250000 Cr\n0.281881 0.890941 0.250000 B\n",
"nsites": 8,
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"density": 2.219324727861362,
"density_atomic": 0.051247207358417105,
"volume": 156.10606728380174,
"volume_molar": 11.751158883413563,
"formula_full": "Mg6 Cr1 B1",
"formula_reduced": "Mg6CrB",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92909",
"created_at": "2022-09-04T14:36:08.550352Z",
"updated_at": "2022-09-04T14:36:08.550367Z",
"structure_string": "Mg6 Cr1 B1\n1.0\n6.771141 1.508280 0.000000\n-2.079361 6.618119 0.000000\n0.000000 0.000000 3.263100\nMg Cr B\n6 1 1\ndirect\n0.216177 0.954970 0.250000 Mg\n0.545030 0.283823 0.250000 Mg\n0.658867 0.841133 0.250000 Mg\n0.363107 0.607220 0.750000 Mg\n0.892780 0.136893 0.750000 Mg\n0.911413 0.588587 0.750000 Mg\n0.148763 0.351237 0.250000 Cr\n0.263863 0.236137 0.750000 B\n",
"nsites": 8,
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"density_atomic": 0.05113106045880427,
"volume": 156.46067044601023,
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"formula_full": "Mg6 Cr1 B1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-44608",
"created_at": "2022-09-04T14:38:29.278986Z",
"updated_at": "2022-09-04T14:38:29.279011Z",
"structure_string": "Li6 Cr2 Si2 B2 O14\n1.0\n0.000000 5.054238 0.047184\n6.243640 0.000000 0.000000\n0.000000 -0.782266 -8.237056\nLi Cr Si B O\n6 2 2 2 14\ndirect\n0.234594 0.750000 0.102463 Li\n0.740214 0.002810 0.246457 Li\n0.740214 0.497190 0.246457 Li\n0.259786 0.502810 0.753544 Li\n0.259786 0.997190 0.753544 Li\n0.765406 0.250000 0.897538 Li\n0.202429 0.250000 0.314326 Cr\n0.797571 0.750000 0.685675 Cr\n0.727209 0.250000 0.572587 Si\n0.272791 0.750000 0.427414 Si\n0.295584 0.250000 0.034770 B\n0.704416 0.750000 0.965231 B\n0.516573 0.750000 0.826456 O\n0.817737 0.051131 0.697160 O\n0.817737 0.448869 0.697160 O\n0.403438 0.250000 0.522474 O\n0.128651 0.750000 0.594056 O\n0.871349 0.250000 0.405945 O\n0.631705 0.750000 0.117142 O\n0.182263 0.551131 0.302841 O\n0.182263 0.948869 0.302841 O\n0.483426 0.250000 0.173545 O\n0.037481 0.250000 0.081352 O\n0.962519 0.750000 0.918649 O\n0.596561 0.750000 0.477527 O\n0.368295 0.250000 0.882859 O\n",
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"elements": [
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],
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"volume": 259.70502374421216,
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"formula_full": "Li6 Cr2 Si2 B2 O14",
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"formula_anonymous": "ABCD3E7",
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}
]
}