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{
"id": "jvasp-117842",
"created_at": "2022-09-04T14:38:52.332279Z",
"updated_at": "2022-09-04T14:38:52.332310Z",
"structure_string": "P1 Br2\n1.0\n4.163317 0.000000 0.000000\n0.000000 3.413040 0.000000\n0.000000 0.000000 7.183704\nP Br\n1 2\ndirect\n0.351413 0.000000 0.000000 P\n0.024294 0.000000 0.750306 Br\n0.024294 0.000000 0.249694 Br\n",
"nsites": 3,
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"formula_full": "P1 Br2",
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{
"id": "jvasp-117843",
"created_at": "2022-09-04T14:38:29.093295Z",
"updated_at": "2022-09-04T14:38:29.093321Z",
"structure_string": "P2 Br1\n1.0\n3.288155 0.000000 1.012189\n0.000000 2.662541 0.000000\n-0.572849 0.000000 7.134228\nP Br\n2 1\ndirect\n-0.497793 0.000000 -0.592960 P\n0.097725 0.000000 0.192958 P\n0.800068 0.000000 -0.199998 Br\n",
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"spacegroup": 65
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{
"id": "jvasp-117844",
"created_at": "2022-09-04T14:38:50.430164Z",
"updated_at": "2022-09-04T14:38:50.430191Z",
"structure_string": "P2 Br1\n1.0\n3.463862 0.028744 -0.619293\n1.843688 -2.997070 0.008738\n1.489235 1.896562 -6.394541\nP Br\n2 1\ndirect\n0.705517 0.976541 0.621448 P\n0.279904 0.144135 0.417902 P\n-0.007347 0.060361 0.019770 Br\n",
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"chemical_system": "Br-P",
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"volume": 61.73679410258345,
"volume_molar": 12.392922138563183,
"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-117845",
"created_at": "2022-09-04T14:38:29.133585Z",
"updated_at": "2022-09-04T14:38:29.133619Z",
"structure_string": "P1 Br5\n1.0\n6.468649 0.000000 0.000000\n0.000000 7.476774 0.000000\n0.000000 0.000000 8.064825\nP Br\n1 5\ndirect\n0.825357 0.000000 0.500000 P\n0.820655 0.000000 0.206058 Br\n0.652908 0.736138 0.500000 Br\n0.652908 0.263861 0.500000 Br\n0.171742 0.000000 0.500000 Br\n0.820655 0.000000 0.793942 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"P",
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"chemical_system": "Br-P",
"density": 1.8327075651553746,
"density_atomic": 0.015382554509252045,
"volume": 390.052250189734,
"volume_molar": 39.14915923995525,
"formula_full": "P1 Br5",
"formula_reduced": "PBr5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.4670876708333333,
"spacegroup": 25
},
{
"id": "jvasp-117846",
"created_at": "2022-09-04T14:38:29.162558Z",
"updated_at": "2022-09-04T14:38:29.162584Z",
"structure_string": "P2 Br1\n1.0\n5.518174 0.000000 0.000000\n0.000000 5.166862 0.000000\n0.000000 0.000000 3.079475\nP Br\n2 1\ndirect\n0.189437 0.923997 0.000000 P\n0.810562 0.923997 0.000000 P\n0.000000 0.424005 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-P",
"density": 2.6827744891017855,
"density_atomic": 0.03416821719791581,
"volume": 87.8008935210993,
"volume_molar": 17.624977987927732,
"formula_full": "P2 Br1",
"formula_reduced": "P2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 1.931425035,
"spacegroup": 47
},
{
"id": "jvasp-117847",
"created_at": "2022-09-04T14:38:53.722643Z",
"updated_at": "2022-09-04T14:38:53.722667Z",
"structure_string": "P1 Br3\n1.0\n6.647311 0.000000 0.000000\n-3.323656 5.756740 -0.000000\n0.000000 -0.000000 3.529070\nP Br\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.350143 0.000000 0.000000 Br\n1.000000 0.350143 0.000000 Br\n0.649856 0.649857 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"density": 3.328370192292937,
"density_atomic": 0.029619457866133476,
"volume": 135.04636101302688,
"volume_molar": 20.331704878655604,
"formula_full": "P1 Br3",
"formula_reduced": "PBr3",
"formula_anonymous": "AB3",
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"spacegroup": 189
},
{
"id": "jvasp-117848",
"created_at": "2022-09-04T14:38:51.877241Z",
"updated_at": "2022-09-04T14:38:51.877257Z",
"structure_string": "P3 Br1\n1.0\n5.697184 -0.479189 0.390399\n-5.151316 -3.193058 -0.090833\n-1.549430 0.758105 -4.764896\nP Br\n3 1\ndirect\n0.049383 -0.045975 0.011148 P\n0.254259 0.327821 0.685941 P\n0.309474 0.089447 0.497708 P\n0.278715 0.755684 0.071436 Br\n",
"nsites": 4,
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"elements": [
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"Br"
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"chemical_system": "Br-P",
"density": 3.011016607557562,
"density_atomic": 0.041967853818973264,
"volume": 95.31104490722464,
"volume_molar": 14.349413210349699,
"formula_full": "P3 Br1",
"formula_reduced": "P3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 2.25947265125,
"spacegroup": 1
},
{
"id": "jvasp-117849",
"created_at": "2022-09-04T14:38:53.121145Z",
"updated_at": "2022-09-04T14:38:53.121171Z",
"structure_string": "P1 Br3\n1.0\n5.927366 -1.501503 -1.210602\n1.489987 -6.039659 0.485205\n0.111300 0.659360 -3.986196\nP Br\n1 3\ndirect\n0.392915 -0.018510 0.153421 P\n0.060336 0.982619 -0.006104 Br\n0.723279 0.646580 0.682698 Br\n0.386284 0.317608 0.014488 Br\n",
"nsites": 4,
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"elements": [
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"density": 3.462781956513565,
"density_atomic": 0.03081559992877551,
"volume": 129.8043850921368,
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"formula_full": "P1 Br3",
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"spacegroup": 160
},
{
"id": "jvasp-11785",
"created_at": "2022-09-04T14:37:10.331698Z",
"updated_at": "2022-09-04T14:37:10.331726Z",
"structure_string": "Li3 Mn3 B3 O9\n1.0\n4.095203 -7.093099 -0.000000\n4.095203 7.093099 -0.000000\n-0.000000 -0.000000 3.133130\nLi Mn B O\n3 3 3 9\ndirect\n0.285142 0.299776 0.500000 Li\n0.014632 0.714858 0.500000 Li\n0.700224 0.985367 0.500000 Li\n0.990181 0.360409 0.000000 Mn\n0.370228 0.009819 0.000000 Mn\n0.639590 0.629771 0.000000 Mn\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.748593 0.528501 0.500000 O\n0.424042 0.861828 0.500000 O\n0.138172 0.562214 0.500000 O\n0.437785 0.575957 0.500000 O\n0.080176 0.885038 0.000000 O\n0.114961 0.195137 0.000000 O\n0.804862 0.919823 0.000000 O\n0.779908 0.251406 0.500000 O\n0.471498 0.220091 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.303052353784012,
"density_atomic": 0.09889005951993432,
"volume": 182.02031718235085,
"volume_molar": 6.089733173622019,
"formula_full": "Li3 Mn3 B3 O9",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.712661720785441,
"spacegroup": 174
},
{
"id": "jvasp-117850",
"created_at": "2022-09-04T14:38:53.155359Z",
"updated_at": "2022-09-04T14:38:53.155381Z",
"structure_string": "Rb1 Pb1 Br1\n1.0\n6.013203 -0.703303 0.000000\n-0.685677 6.290329 0.000000\n0.000000 0.000000 3.562082\nRb Pb Br\n1 1 1\ndirect\n0.013876 0.447964 0.000000 Rb\n0.421751 0.001978 0.000000 Pb\n-0.106093 -0.077708 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
"chemical_system": "Br-Pb-Rb",
"density": 4.651022524237662,
"density_atomic": 0.022553327166926537,
"volume": 133.01806770219554,
"volume_molar": 26.701784244194375,
"formula_full": "Rb1 Pb1 Br1",
"formula_reduced": "RbPbBr",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-117852",
"created_at": "2022-09-04T14:38:54.053513Z",
"updated_at": "2022-09-04T14:38:54.053541Z",
"structure_string": "Rb1 Pb1 Br1\n1.0\n3.774352 -0.000000 0.000000\n0.000000 3.774352 -0.000000\n0.000000 -0.000000 9.396031\nRb Pb Br\n1 1 1\ndirect\n0.000000 0.000000 -0.028403 Rb\n0.000000 0.000000 0.591846 Pb\n0.000000 0.000000 0.299527 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Pb-Rb",
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"volume": 133.85334907274162,
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"formula_full": "Rb1 Pb1 Br1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-117853",
"created_at": "2022-09-04T14:38:54.060393Z",
"updated_at": "2022-09-04T14:38:54.060429Z",
"structure_string": "Rb1 Pb1 Br3\n1.0\n5.898627 0.000505 0.002349\n0.000693 5.949437 -0.085166\n-0.003347 -0.093977 5.932829\nRb Pb Br\n1 1 3\ndirect\n0.006022 -0.035651 0.070863 Rb\n0.505989 0.512563 0.483209 Pb\n0.506024 0.567217 0.977000 Br\n0.505970 0.015326 0.465408 Br\n0.005998 0.490542 0.433519 Br\n",
"nsites": 5,
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"formula_full": "Rb1 Pb1 Br3",
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"formula_anonymous": "ABC3",
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]
}