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{
"id": "jvasp-68982",
"created_at": "2022-09-04T14:36:14.636591Z",
"updated_at": "2022-09-04T14:36:14.636622Z",
"structure_string": "Ba1 Na2 Pt1\n1.0\n4.228068 0.000000 -0.000000\n0.000000 4.228068 0.000000\n-0.000000 0.000000 6.489773\nBa Na Pt\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.810771 Na\n0.000000 0.000000 0.189229 Na\n0.500000 0.500000 0.000000 Pt\n",
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{
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"structure_string": "Zn4 Se4 O16\n1.0\n4.943205 0.000000 0.000000\n0.000000 6.767342 0.000000\n0.000000 0.000000 9.151264\nZn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.527876 0.750000 0.180957 Se\n0.027876 0.250000 0.319043 Se\n0.972123 0.750000 0.680957 Se\n0.472123 0.250000 0.819042 Se\n0.327721 0.458444 0.875017 O\n0.930400 0.750000 0.866036 O\n0.430401 0.250000 0.633963 O\n0.827720 0.541555 0.624983 O\n0.296516 0.750000 0.625396 O\n0.827720 0.958444 0.624983 O\n0.172279 0.458444 0.375017 O\n0.069599 0.250000 0.133963 O\n0.703483 0.250000 0.374603 O\n0.569598 0.750000 0.366037 O\n0.796515 0.250000 0.874603 O\n0.672278 0.541555 0.124983 O\n0.203484 0.750000 0.125396 O\n0.672278 0.958444 0.124983 O\n0.172279 0.041556 0.375017 O\n0.327721 0.041556 0.875017 O\n",
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{
"id": "jvasp-90264",
"created_at": "2022-09-04T14:36:14.633996Z",
"updated_at": "2022-09-04T14:36:14.634018Z",
"structure_string": "Ho3 Zn3 Pd3\n1.0\n0.000000 0.000000 -3.802429\n-3.642332 -6.308702 0.000000\n-3.642405 6.308745 0.000000\nHo Zn Pd\n3 3 3\ndirect\n0.000000 0.596962 -0.000000 Ho\n0.000000 0.403016 0.403027 Ho\n0.000000 0.999989 0.596972 Ho\n0.500000 0.255201 -0.000000 Zn\n0.500000 0.744777 0.744788 Zn\n0.500000 0.999987 0.255211 Zn\n0.000000 0.999988 -0.000000 Pd\n0.500000 0.333322 0.666666 Pd\n0.500000 0.666656 0.333333 Pd\n",
"nsites": 9,
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"elements": [
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],
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"density": 9.600049933624256,
"density_atomic": 0.05150222897168174,
"volume": 174.7497182102275,
"volume_molar": 11.69297112035917,
"formula_full": "Ho3 Zn3 Pd3",
"formula_reduced": "HoZnPd",
"formula_anonymous": "ABC",
"energy_above_hull": 0.1762072222222223,
"spacegroup": 189
},
{
"id": "jvasp-93205",
"created_at": "2022-09-04T14:36:14.633556Z",
"updated_at": "2022-09-04T14:36:14.633588Z",
"structure_string": "Li1 Mg6 W1\n1.0\n6.098512 0.000576 0.000000\n-3.048757 5.281753 0.000000\n0.000000 0.000000 4.904422\nLi Mg W\n1 6 1\ndirect\n0.083385 0.416615 0.250000 Li\n0.104594 0.927272 0.250000 Mg\n0.572727 0.395406 0.250000 Mg\n0.572739 0.927260 0.250000 Mg\n0.415272 0.582679 0.750000 Mg\n0.917321 0.084728 0.750000 Mg\n0.917318 0.582682 0.750000 Mg\n0.416641 0.083359 0.750000 W\n",
"nsites": 8,
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"elements": [
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"density": 3.5380496474326213,
"density_atomic": 0.05063799578759039,
"volume": 157.98413573786272,
"volume_molar": 11.892533790754447,
"formula_full": "Li1 Mg6 W1",
"formula_reduced": "LiMg6W",
"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-94387",
"created_at": "2022-09-04T14:36:14.628542Z",
"updated_at": "2022-09-04T14:36:14.628580Z",
"structure_string": "Mg4 Zn2\n1.0\n3.168088 0.000000 0.000000\n-1.584043 2.743643 0.000000\n-0.000000 -0.000000 13.891714\nMg Zn\n4 2\ndirect\n0.666668 0.333333 0.906970 Mg\n0.666668 0.333333 0.593030 Mg\n0.333334 0.666666 0.406970 Mg\n0.333334 0.666666 0.093030 Mg\n0.333334 0.666666 0.750000 Zn\n0.666668 0.333333 0.250000 Zn\n",
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"elements": [
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"density": 3.135997082985057,
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"formula_full": "Mg4 Zn2",
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{
"id": "jvasp-92717",
"created_at": "2022-09-04T14:36:14.627036Z",
"updated_at": "2022-09-04T14:36:14.627062Z",
"structure_string": "Nd1 Si3 Ir1\n1.0\n4.289730 -0.000000 0.000000\n-0.000000 4.289730 0.000000\n-2.144865 -2.144865 4.934446\nNd Si Ir\n1 3 1\ndirect\n0.999293 0.999293 0.998589 Nd\n0.414047 0.414047 0.828095 Si\n0.763049 0.263049 0.526099 Si\n0.263049 0.763049 0.526099 Si\n0.654560 0.654560 0.309120 Ir\n",
"nsites": 5,
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{
"id": "jvasp-69156",
"created_at": "2022-09-04T14:36:14.625627Z",
"updated_at": "2022-09-04T14:36:14.625646Z",
"structure_string": "Ba2 Mg1 Zn1\n1.0\n0.000000 4.217125 4.217125\n4.217125 0.000000 4.217125\n4.217125 4.217125 -0.000000\nBa Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Zn\n",
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{
"id": "jvasp-66763",
"created_at": "2022-09-04T14:36:14.625173Z",
"updated_at": "2022-09-04T14:36:14.625187Z",
"structure_string": "Be1 Te1 W1\n1.0\n-1.673196 1.673196 4.191383\n1.673196 -1.673196 4.191383\n1.673196 1.673196 -4.191383\nBe Te W\n1 1 1\ndirect\n0.014720 0.014720 0.000000 Be\n0.329885 0.329885 0.000000 Te\n0.655395 0.655395 0.000000 W\n",
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"formula_full": "Be1 Te1 W1",
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{
"id": "jvasp-66660",
"created_at": "2022-09-04T14:36:14.623746Z",
"updated_at": "2022-09-04T14:36:14.623776Z",
"structure_string": "Ba4 Ta1 Fe1\n1.0\n0.000000 4.819521 4.819521\n4.819521 0.000000 4.819521\n4.819521 4.819521 -0.000000\nBa Ta Fe\n4 1 1\ndirect\n0.125624 0.624792 0.624792 Ba\n0.624792 0.624792 0.624792 Ba\n0.624792 0.125624 0.624792 Ba\n0.624792 0.624792 0.125624 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Fe\n",
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},
{
"id": "jvasp-107752",
"created_at": "2022-09-04T14:36:14.623280Z",
"updated_at": "2022-09-04T14:36:14.623307Z",
"structure_string": "Mg1 Ti1 Bi2 O6\n1.0\n4.861754 -0.016397 2.907542\n1.641065 4.576442 2.907542\n-0.023383 -0.016397 5.664795\nMg Ti Bi O\n1 1 2 6\ndirect\n0.786577 0.786576 0.786578 Mg\n0.285392 0.285392 0.285393 Ti\n0.507211 0.507210 0.507212 Bi\n0.013337 0.013337 0.013337 Bi\n0.119855 0.985205 0.557833 O\n0.557833 0.119855 0.985207 O\n0.985205 0.557831 0.119856 O\n0.079858 0.457246 0.620685 O\n0.620684 0.079857 0.457247 O\n0.457246 0.620684 0.079858 O\n",
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],
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"volume": 126.65728696280611,
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"formula_full": "Mg1 Ti1 Bi2 O6",
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{
"id": "jvasp-70213",
"created_at": "2022-09-04T14:36:14.622629Z",
"updated_at": "2022-09-04T14:36:14.622654Z",
"structure_string": "Be2 Ga1 Cl1\n1.0\n-1.597059 1.597059 6.630350\n1.597059 -1.597059 6.630350\n1.597059 1.597059 -6.630350\nBe Ga Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:14.618998Z",
"updated_at": "2022-09-04T14:36:14.619025Z",
"structure_string": "Zn4 P8 Pb4 O28\n1.0\n5.359748 0.000000 0.006153\n0.000000 8.327505 0.000000\n0.019718 0.000000 12.912677\nZn P Pb O\n4 8 4 28\ndirect\n0.169308 0.850620 0.894141 Zn\n0.830693 0.149379 0.105859 Zn\n0.669308 0.649379 0.394141 Zn\n0.330693 0.350621 0.605859 Zn\n0.750630 0.534309 0.162291 P\n0.678033 0.801085 0.018524 P\n0.178033 0.698915 0.518524 P\n0.749370 0.034309 0.337709 P\n0.249370 0.465691 0.837709 P\n0.250630 0.965691 0.662291 P\n0.321967 0.198915 0.981476 P\n0.821967 0.301085 0.481476 P\n0.790635 0.171564 0.779990 Pb\n0.290634 0.328436 0.279990 Pb\n0.209366 0.828435 0.220010 Pb\n0.709366 0.671564 0.720010 Pb\n0.396407 0.833136 0.022047 O\n0.103594 0.333136 0.477953 O\n0.603594 0.166863 0.977953 O\n0.896407 0.666863 0.522047 O\n0.720252 0.614068 0.048966 O\n0.779748 0.114069 0.451034 O\n0.021741 0.556947 0.195266 O\n0.796999 0.816656 0.910772 O\n0.478259 0.056948 0.304734 O\n0.978260 0.443052 0.804734 O\n0.521742 0.943052 0.695266 O\n0.672991 0.358783 0.151495 O\n0.827009 0.858782 0.348504 O\n0.327009 0.641217 0.848505 O\n0.172991 0.141217 0.651496 O\n0.566763 0.620356 0.235546 O\n0.220252 0.885931 0.548966 O\n0.933238 0.120357 0.264454 O\n0.066763 0.879643 0.735546 O\n0.817223 0.901152 0.100633 O\n0.682777 0.401152 0.399367 O\n0.182777 0.098848 0.899367 O\n0.317223 0.598847 0.600633 O\n0.296999 0.683343 0.410772 O\n0.203002 0.183344 0.089228 O\n0.703002 0.316656 0.589228 O\n0.433238 0.379643 0.764454 O\n0.279748 0.385931 0.951034 O\n",
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}