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{
"id": "jvasp-9427",
"created_at": "2022-09-04T14:37:08.317354Z",
"updated_at": "2022-09-04T14:37:08.317386Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.025917 0.000000 0.000000\n0.000000 5.311121 0.000000\n0.000000 0.000000 6.486314\nMg Si N\n4 4 8\ndirect\n0.988861 0.584446 0.877094 Mg\n0.488861 0.915554 0.377095 Mg\n0.488861 0.415554 0.122905 Mg\n0.988861 0.084446 0.622905 Mg\n-0.000019 0.070507 0.125429 Si\n0.499981 0.929492 0.874570 Si\n0.499981 0.429492 0.625429 Si\n-0.000019 0.570507 0.374570 Si\n0.409707 0.608854 0.845043 N\n0.909707 0.391146 0.154957 N\n0.909707 0.891146 0.345043 N\n0.409707 0.108854 0.654957 N\n0.347472 0.549409 0.404056 N\n0.347472 0.049409 0.095944 N\n0.847472 0.950591 0.904055 N\n0.847472 0.450591 0.595944 N\n",
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{
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"updated_at": "2022-09-04T14:37:08.319211Z",
"structure_string": "Rb6 B2 As4\n1.0\n6.536916 0.010376 1.759937\n-0.218245 6.533280 1.759937\n0.005040 0.005219 9.622857\nRb B As\n6 2 4\ndirect\n0.848640 0.151361 0.750000 Rb\n0.151361 0.848640 0.250000 Rb\n0.243827 0.349306 0.982671 Rb\n0.650696 0.756173 0.517330 Rb\n0.756174 0.650695 0.017329 Rb\n0.349306 0.243827 0.482671 Rb\n0.784861 0.215140 0.250000 B\n0.215140 0.784861 0.750000 B\n0.908136 0.347106 0.357289 As\n0.652895 0.091865 0.142711 As\n0.347106 0.908136 0.857290 As\n0.091865 0.652895 0.642711 As\n",
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"formula_full": "Rb6 B2 As4",
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"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-59612",
"created_at": "2022-09-04T14:37:08.338176Z",
"updated_at": "2022-09-04T14:37:08.338215Z",
"structure_string": "Ce2 Al2 O6\n1.0\n4.635931 -0.000000 2.675791\n1.562165 4.378762 2.647354\n0.002250 -0.011441 5.349978\nCe Al O\n2 2 6\ndirect\n0.749999 0.751447 0.748553 Ce\n0.250000 0.248553 0.251447 Ce\n0.499999 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.776599 0.223401 0.723401 O\n0.723400 0.776599 0.276600 O\n0.223400 0.776599 0.276600 O\n0.276600 0.223401 0.723401 O\n0.249999 0.698752 0.801248 O\n0.750000 0.301247 0.198752 O\n",
"nsites": 10,
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"elements": [
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"density": 6.573638783316468,
"density_atomic": 0.09202269261555575,
"volume": 108.66884803922348,
"volume_molar": 6.544190991192539,
"formula_full": "Ce2 Al2 O6",
"formula_reduced": "CeAlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 74
},
{
"id": "jvasp-85175",
"created_at": "2022-09-04T14:37:08.347463Z",
"updated_at": "2022-09-04T14:37:08.347487Z",
"structure_string": "Eu2 Sn2 Hg2\n1.0\n5.009537 0.000000 0.000000\n-2.504769 4.338279 0.000000\n0.000000 0.000000 7.133651\nEu Sn Hg\n2 2 2\ndirect\n-0.000004 -0.000008 0.745818 Eu\n0.000004 0.000008 0.245818 Eu\n0.666668 0.333337 0.986430 Sn\n0.333332 0.666663 0.486430 Sn\n0.666668 0.333336 0.537752 Hg\n0.333332 0.666664 0.037752 Hg\n",
"nsites": 6,
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"elements": [
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],
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"volume": 155.03399049967607,
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"formula_full": "Eu2 Sn2 Hg2",
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"spacegroup": 186
},
{
"id": "jvasp-54877",
"created_at": "2022-09-04T14:37:08.353699Z",
"updated_at": "2022-09-04T14:37:08.353726Z",
"structure_string": "Ti2 B1 Rh6\n1.0\n4.831280 -0.000000 2.789341\n1.610427 4.554975 2.789341\n0.000000 0.000000 5.578683\nTi B Rh\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750001 0.749999 Ti\n0.500000 0.500000 0.499999 B\n0.241378 0.758623 0.758621 Rh\n0.241378 0.241378 0.758622 Rh\n0.758622 0.241378 0.758622 Rh\n0.758622 0.241378 0.241377 Rh\n0.241378 0.758623 0.241377 Rh\n0.758622 0.758623 0.241377 Rh\n",
"nsites": 9,
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"elements": [
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],
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"density": 9.792522474138858,
"density_atomic": 0.07330989875327207,
"volume": 122.76650429282307,
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"formula_full": "Ti2 B1 Rh6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-47934",
"created_at": "2022-09-04T14:37:08.362076Z",
"updated_at": "2022-09-04T14:37:08.362102Z",
"structure_string": "Li2 Mn1 F4\n1.0\n3.281108 0.000000 -0.000000\n-1.640554 0.947174 8.594423\n1.640554 -2.841522 0.000000\nLi Mn F\n2 1 4\ndirect\n0.203683 0.611049 0.203683 Li\n0.796317 0.388951 0.796317 Li\n0.000000 0.000000 0.000000 Mn\n0.126313 0.378939 0.126313 F\n0.628881 0.886640 0.628881 F\n0.371119 0.113359 0.371119 F\n0.873687 0.621061 0.873687 F\n",
"nsites": 7,
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"elements": [
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"Mn",
"F"
],
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"density": 3.0010300718603715,
"density_atomic": 0.08735942492564476,
"volume": 80.12873260049493,
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"formula_full": "Li2 Mn1 F4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-56441",
"created_at": "2022-09-04T14:37:08.365239Z",
"updated_at": "2022-09-04T14:37:08.365265Z",
"structure_string": "Pr1 As2 Pd2\n1.0\n4.036594 0.000000 -1.538796\n-0.586607 3.993742 -1.538796\n0.014960 0.017319 6.103069\nPr As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.379604 0.379605 0.759209 As\n0.620394 0.620395 0.240789 As\n0.749999 0.250000 0.499999 Pd\n0.249999 0.750000 0.499999 Pd\n",
"nsites": 5,
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],
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"density": 8.480763028766555,
"density_atomic": 0.0507081778085182,
"volume": 98.60342485349723,
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"formula_full": "Pr1 As2 Pd2",
"formula_reduced": "Pr(AsPd)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.89258295,
"spacegroup": 139
},
{
"id": "jvasp-10656",
"created_at": "2022-09-04T14:37:08.345619Z",
"updated_at": "2022-09-04T14:37:08.345638Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n6.428063 -0.346101 -0.244730\n2.914300 5.047714 -0.000000\n2.914300 1.682572 4.759030\nZn Mo O\n2 4 8\ndirect\n0.993068 0.002310 0.002310 Zn\n0.150247 0.616584 0.616584 Zn\n0.197225 0.267592 0.267592 Mo\n0.621493 0.082746 0.647881 Mo\n0.621493 0.647880 0.082747 Mo\n0.621493 0.647880 0.647881 Mo\n0.406332 0.367981 0.367982 O\n0.406332 0.367981 0.857704 O\n0.406332 0.857703 0.367982 O\n0.820413 0.393195 0.393195 O\n0.355614 0.881461 0.881462 O\n0.883320 0.403471 0.856604 O\n0.883320 0.856603 0.403471 O\n0.883320 0.856603 0.856604 O\n",
"nsites": 14,
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"Mo",
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],
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"density": 6.602155677185051,
"density_atomic": 0.08662476920863484,
"volume": 161.61659220449002,
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"formula_full": "Zn2 Mo4 O8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-12921",
"created_at": "2022-09-04T14:37:08.396505Z",
"updated_at": "2022-09-04T14:37:08.396538Z",
"structure_string": "Ba2 Al4 Te8\n1.0\n8.585562 0.000000 0.000000\n0.000000 8.585562 -0.000000\n0.000000 0.000000 6.770951\nBa Al Te\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.668799 0.831201 0.251378 Te\n0.331201 0.168799 0.251378 Te\n0.831201 0.668799 0.748622 Te\n0.668799 0.168799 0.748622 Te\n0.331201 0.831201 0.748622 Te\n0.168799 0.331201 0.748622 Te\n0.168799 0.668799 0.251378 Te\n0.831201 0.331201 0.251378 Te\n",
"nsites": 14,
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"volume": 499.09949276705174,
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"formula_full": "Ba2 Al4 Te8",
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"spacegroup": 125
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{
"id": "jvasp-8338",
"created_at": "2022-09-04T14:37:08.426645Z",
"updated_at": "2022-09-04T14:37:08.426669Z",
"structure_string": "Ca1 Sb1 F6\n1.0\n4.950518 0.181156 3.438164\n1.893957 4.577485 3.438164\n0.260562 0.181156 6.021685\nCa Sb F\n1 1 6\ndirect\n0.500000 0.500001 0.499999 Ca\n0.000000 0.000000 0.000000 Sb\n0.384392 0.086825 0.764159 F\n0.086824 0.764160 0.384391 F\n0.235841 0.615609 0.913175 F\n0.913176 0.235843 0.615607 F\n0.615608 0.913178 0.235839 F\n0.764159 0.384393 0.086823 F\n",
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"formula_full": "Ca1 Sb1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-30347",
"created_at": "2022-09-04T14:37:08.427626Z",
"updated_at": "2022-09-04T14:37:08.427642Z",
"structure_string": "Sb8 I4 O10\n1.0\n5.221482 0.000000 0.000000\n0.000000 7.097452 -0.847746\n0.000000 -0.086095 13.697760\nSb I O\n8 4 10\ndirect\n0.625650 0.182005 0.297063 Sb\n0.125650 0.817995 0.202937 Sb\n0.374350 0.817995 0.702937 Sb\n0.874349 0.182006 0.797063 Sb\n0.721934 0.835467 0.447355 Sb\n0.221935 0.164533 0.052645 Sb\n0.278065 0.164533 0.552645 Sb\n0.778065 0.835468 0.947355 Sb\n0.788901 0.504632 0.620237 I\n0.288901 0.495369 0.879763 I\n0.711099 0.504631 0.120237 I\n0.211099 0.495369 0.379763 I\n0.500000 0.000000 0.000000 O\n0.505659 0.935626 0.582759 O\n0.005659 0.064375 0.917241 O\n0.494341 0.064375 0.417242 O\n0.994341 0.935625 0.082759 O\n0.838165 0.928755 0.290572 O\n0.338165 0.071245 0.209428 O\n0.161834 0.071246 0.709428 O\n0.661834 0.928755 0.790572 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "jvasp-34183",
"created_at": "2022-09-04T14:37:08.433055Z",
"updated_at": "2022-09-04T14:37:08.433086Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.002187 0.019938 -0.026811\n-1.439355 7.642215 0.023415\n-0.112190 -3.063225 7.438276\nNi P O\n5 4 16\ndirect\n0.894638 0.761935 0.234259 Ni\n0.347285 0.595200 0.322198 Ni\n0.652717 0.404799 0.677802 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105364 0.238064 0.765741 Ni\n0.152544 0.209588 0.427156 P\n0.619931 0.297402 0.030959 P\n0.380070 0.702597 0.969041 P\n0.847457 0.790412 0.572844 P\n0.740901 0.624256 0.622565 O\n0.917557 0.974857 0.742047 O\n0.348074 0.501923 0.816903 O\n0.747472 0.169082 0.097671 O\n0.252529 0.830918 0.902329 O\n0.358733 0.179344 0.561802 O\n0.773051 0.327132 0.872923 O\n0.087851 0.758896 0.449593 O\n0.307002 0.220756 0.971042 O\n0.692999 0.779244 0.028958 O\n0.651928 0.498077 0.183097 O\n0.641268 0.820655 0.438198 O\n0.226950 0.672868 0.127077 O\n0.259101 0.375743 0.377435 O\n0.082445 0.025142 0.257953 O\n0.912150 0.241103 0.550407 O\n",
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"formula_full": "Ni5 P4 O16",
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"spacegroup": 2
}
]
}