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"results": [
{
"id": "jvasp-115921",
"created_at": "2022-09-04T14:38:40.362578Z",
"updated_at": "2022-09-04T14:38:40.362597Z",
"structure_string": "Rb1 Pd1 Cl1\n1.0\n5.324858 0.000000 -0.000000\n-2.662429 4.611462 0.000000\n-0.000000 0.000000 3.439599\nRb Pd Cl\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Rb\n0.333333 0.666666 0.000000 Pd\n0.000000 0.000000 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:06.673483Z",
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"structure_string": "Zr2 Br6\n1.0\n3.374759 -5.845254 -0.000000\n3.374759 5.845254 0.000000\n-0.000000 0.000000 6.232535\nZr Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.672191 0.750001 Br\n0.327809 0.000000 0.250000 Br\n0.000000 0.327809 0.250000 Br\n0.672191 0.000000 0.750001 Br\n0.327809 0.327809 0.750001 Br\n0.672191 0.672191 0.250000 Br\n",
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"elements": [
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"volume": 245.89000381594056,
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"formula_full": "Zr2 Br6",
"formula_reduced": "ZrBr3",
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{
"id": "jvasp-7076",
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"structure_string": "Zn2 Cu4 Sn2 S8\n1.0\n5.466544 0.000000 0.000000\n-0.000000 5.466544 0.000000\n0.000000 -0.000000 10.926878\nZn Cu Sn S\n2 4 2 8\ndirect\n0.000000 0.500000 0.250000 Zn\n0.500000 -0.000000 0.750000 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 -0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.241420 0.234707 0.129472 S\n0.758579 0.765293 0.129472 S\n0.234707 0.758579 0.870528 S\n0.765293 0.241420 0.870528 S\n0.741419 0.734706 0.629473 S\n0.258580 0.265293 0.629473 S\n0.734706 0.258580 0.370528 S\n0.265293 0.741419 0.370528 S\n",
"nsites": 16,
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"elements": [
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"Sn",
"S"
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"density": 4.469794170553366,
"density_atomic": 0.04900023832762938,
"volume": 326.5290240635056,
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"formula_full": "Zn2 Cu4 Sn2 S8",
"formula_reduced": "ZnCu2SnS4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 82
},
{
"id": "jvasp-74964",
"created_at": "2022-09-04T14:36:10.631050Z",
"updated_at": "2022-09-04T14:36:10.631079Z",
"structure_string": "Be2 Co1 Si1\n1.0\n2.865468 0.000000 0.000000\n0.000000 2.865468 -0.000000\n0.000000 -0.000000 4.752629\nBe Co Si\n2 1 1\ndirect\n0.000000 0.000000 0.019461 Be\n0.500000 0.500000 0.238645 Be\n0.000000 0.000000 0.498458 Co\n0.500000 0.500000 0.743437 Si\n",
"nsites": 4,
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"elements": [
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"Co",
"Si"
],
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"density": 4.4698342461211595,
"density_atomic": 0.10250261662053227,
"volume": 39.02339405449637,
"volume_molar": 5.875109298228106,
"formula_full": "Be2 Co1 Si1",
"formula_reduced": "Be2CoSi",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.482880425,
"spacegroup": 99
},
{
"id": "jvasp-11602",
"created_at": "2022-09-04T14:37:12.697885Z",
"updated_at": "2022-09-04T14:37:12.697899Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.672464 0.021673 0.019385\n2.855002 4.901660 0.019385\n2.858316 1.650249 4.667611\nAl Fe O\n4 2 8\ndirect\n0.128930 0.128930 0.121070 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.499999 Al\n0.871071 0.871071 0.878928 Al\n0.000000 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.263000 0.263000 0.239531 O\n0.263000 0.263000 0.734469 O\n0.267950 0.734973 0.248538 O\n0.734972 0.267949 0.248538 O\n0.265028 0.732051 0.751460 O\n0.732051 0.265028 0.751460 O\n0.737001 0.737001 0.265529 O\n0.737001 0.737001 0.760467 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 4.470044535778104,
"density_atomic": 0.10841686237542025,
"volume": 129.13120425420107,
"volume_molar": 5.554616346622213,
"formula_full": "Al4 Fe2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-113084",
"created_at": "2022-09-04T14:38:46.654073Z",
"updated_at": "2022-09-04T14:38:46.654099Z",
"structure_string": "Li3 Mn8 O16\n1.0\n5.731115 -0.000000 0.000000\n0.000000 5.731115 0.000000\n-0.000000 -0.000000 8.101419\nLi Mn O\n3 8 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.754373 Li\n-0.000000 0.500000 0.245627 Li\n-0.000000 0.746871 0.875637 Mn\n0.500000 0.250763 0.373019 Mn\n0.746871 0.000000 0.124363 Mn\n0.250763 0.500000 0.626981 Mn\n0.253128 0.000000 0.124363 Mn\n-0.000000 0.253128 0.875637 Mn\n0.500000 0.749236 0.373019 Mn\n0.749236 0.500000 0.626981 Mn\n0.500000 0.222368 0.138906 O\n0.777631 0.500000 0.861094 O\n0.274485 0.000000 0.362984 O\n0.222368 0.500000 0.861094 O\n0.725514 0.000000 0.362984 O\n-0.000000 0.725514 0.637016 O\n-0.000000 0.224497 0.112213 O\n0.274769 0.500000 0.387257 O\n0.224497 0.000000 0.887787 O\n0.725230 0.500000 0.387257 O\n0.775503 0.000000 0.887787 O\n0.500000 0.777631 0.138906 O\n-0.000000 0.775503 0.112213 O\n0.500000 0.274769 0.612743 O\n0.500000 0.725230 0.612743 O\n-0.000000 0.274485 0.637016 O\n",
"nsites": 27,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.470081857476962,
"density_atomic": 0.10146690742685,
"volume": 266.0966090788267,
"volume_molar": 5.9350786504866235,
"formula_full": "Li3 Mn8 O16",
"formula_reduced": "Li3Mn8O16",
"formula_anonymous": "A3B8C16",
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"spacegroup": 115
},
{
"id": "jvasp-67563",
"created_at": "2022-09-04T14:35:49.787533Z",
"updated_at": "2022-09-04T14:35:49.787558Z",
"structure_string": "Be1 Si1 Te1\n1.0\n-1.640620 1.640620 5.682568\n1.640620 -1.640620 5.682568\n1.640620 1.640620 -5.682568\nBe Si Te\n1 1 1\ndirect\n0.891630 0.891630 0.000000 Be\n0.436065 0.436065 0.000000 Si\n0.672306 0.672306 0.000000 Te\n",
"nsites": 3,
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"elements": [
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"Te"
],
"chemical_system": "Be-Si-Te",
"density": 4.470086719948243,
"density_atomic": 0.049034372164821025,
"volume": 61.181572589855755,
"volume_molar": 12.281468068475636,
"formula_full": "Be1 Si1 Te1",
"formula_reduced": "BeSiTe",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-10580",
"created_at": "2022-09-04T14:37:12.466278Z",
"updated_at": "2022-09-04T14:37:12.466308Z",
"structure_string": "Tm2 P10\n1.0\n0.000000 4.921505 0.012088\n9.390552 0.000000 0.000000\n0.000000 -1.149777 -5.208138\nTm P\n2 10\ndirect\n0.995436 0.250000 0.651572 Tm\n0.004564 0.750000 0.348428 Tm\n0.729042 0.250000 0.107758 P\n0.270958 0.750000 0.892242 P\n0.381451 0.406924 0.041148 P\n0.618550 0.906924 0.958852 P\n0.618550 0.593076 0.958852 P\n0.381451 0.093076 0.041148 P\n0.281844 0.470903 0.404447 P\n0.718156 0.970903 0.595553 P\n0.718156 0.529097 0.595553 P\n0.281844 0.029097 0.404447 P\n",
"nsites": 12,
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"elements": [
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"P"
],
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"density": 4.4701696527767,
"density_atomic": 0.04988216146854576,
"volume": 240.56696114836265,
"volume_molar": 12.072734185340758,
"formula_full": "Tm2 P10",
"formula_reduced": "TmP5",
"formula_anonymous": "AB5",
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"spacegroup": 11
},
{
"id": "jvasp-94129",
"created_at": "2022-09-04T14:36:13.458508Z",
"updated_at": "2022-09-04T14:36:13.458538Z",
"structure_string": "Mg6 Co1 W1\n1.0\n6.048810 0.218248 0.000000\n-2.835397 4.911050 0.000000\n0.000000 0.000000 4.760156\nMg Co W\n6 1 1\ndirect\n0.648467 0.324753 0.250000 Mg\n0.648467 0.823714 0.250000 Mg\n0.331944 0.162539 0.750001 Mg\n0.331943 0.669406 0.750001 Mg\n0.878875 0.189439 0.750001 Mg\n0.856070 0.678036 0.750001 Mg\n0.159205 0.329602 0.250000 Co\n0.145027 0.822513 0.250000 W\n",
"nsites": 8,
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"elements": [
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"density": 4.470292403261158,
"density_atomic": 0.05542050183113005,
"volume": 144.35091230997025,
"volume_molar": 10.86626890956322,
"formula_full": "Mg6 Co1 W1",
"formula_reduced": "Mg6CoW",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-118993",
"created_at": "2022-09-04T14:38:31.941332Z",
"updated_at": "2022-09-04T14:38:31.941369Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.860033 0.030478 1.055799\n1.413371 5.395543 1.046187\n-0.005324 0.037754 7.485069\nLi Mn Co O\n7 2 3 12\ndirect\n0.502042 0.825088 0.163937 Li\n0.492331 0.347574 0.159056 Li\n0.504427 0.498393 0.496279 Li\n0.497825 0.005142 0.494559 Li\n0.495905 0.175836 0.839170 Li\n0.507320 0.649832 0.846566 Li\n0.997449 0.498490 0.004448 Li\n0.002369 0.002630 0.003406 Mn\n0.001771 0.825686 0.669162 Mn\n-0.001989 0.170607 0.330348 Co\n0.000047 0.332442 0.668602 Co\n0.998533 0.666020 0.331374 Co\n0.773819 0.843104 0.904623 O\n0.230465 0.157335 0.089457 O\n0.228159 0.682877 0.089506 O\n0.221182 0.842762 0.421518 O\n0.211446 0.340748 0.420203 O\n0.231672 0.509740 0.737189 O\n0.223820 0.003367 0.753854 O\n0.770247 0.494042 0.260073 O\n0.778628 -0.005421 0.245470 O\n0.780872 0.157124 0.578188 O\n0.780095 0.660035 0.581401 O\n0.771566 0.316541 0.911620 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 195.84945362689487,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 1
},
{
"id": "jvasp-30514",
"created_at": "2022-09-04T14:37:10.557225Z",
"updated_at": "2022-09-04T14:37:10.557244Z",
"structure_string": "Rb2 Ag2 O4\n1.0\n1.585116 4.144047 -0.000000\n-0.000000 0.000000 6.008653\n6.657383 -0.171298 -0.000000\nRb Ag O\n2 2 4\ndirect\n0.294735 0.250000 0.410532 Rb\n0.705266 0.750000 0.589468 Rb\n0.003034 0.250000 0.993930 Ag\n0.996966 0.750000 0.006070 Ag\n0.107316 0.994202 0.785367 O\n0.892684 0.005798 0.214633 O\n0.892684 0.494202 0.214633 O\n0.107316 0.505797 0.785367 O\n",
"nsites": 8,
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"volume": 167.4012843824285,
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"spacegroup": 63
},
{
"id": "jvasp-117125",
"created_at": "2022-09-04T14:38:50.765865Z",
"updated_at": "2022-09-04T14:38:50.765891Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.866194 -0.007824 1.047812\n1.432878 5.361012 1.051533\n0.019596 -0.060456 7.499927\nLi Mn Co O\n7 2 3 12\ndirect\n0.500628 0.651944 0.848802 Li\n0.507168 0.825974 0.158784 Li\n0.499373 0.348055 0.151198 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.492833 0.174026 0.841216 Li\n0.000000 0.500000 -0.000000 Li\n-0.002234 0.827077 0.674589 Mn\n0.002235 0.172922 0.325411 Mn\n-0.003085 0.333695 0.668793 Co\n0.003087 0.666303 0.331207 Co\n0.000000 0.000000 0.000000 Co\n0.218909 0.006938 0.753459 O\n0.779409 0.660967 0.582062 O\n0.769598 0.842191 0.905113 O\n0.773330 0.318550 0.907519 O\n0.770577 0.489505 0.261360 O\n0.781091 -0.006938 0.246541 O\n0.776752 0.156553 0.577675 O\n0.226671 0.681450 0.092480 O\n0.223248 0.843447 0.422325 O\n0.220592 0.339033 0.417938 O\n0.229423 0.510495 0.738640 O\n0.230402 0.157809 0.094887 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 195.84845411120088,
"volume_molar": 4.914278992858551,
"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 2
}
]
}