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{
"id": "jvasp-111712",
"created_at": "2022-09-04T14:38:41.084333Z",
"updated_at": "2022-09-04T14:38:41.084370Z",
"structure_string": "Zr12 Fe12 C4\n1.0\n7.236857 0.000000 4.178202\n2.412285 6.822975 4.178202\n0.000000 0.000000 8.356404\nZr Fe C\n12 12 4\ndirect\n0.800202 0.800202 0.199798 Zr\n0.449799 0.050201 0.050201 Zr\n0.050202 0.449799 0.449798 Zr\n0.050202 0.449799 0.050201 Zr\n0.050201 0.050201 0.449798 Zr\n0.449799 0.449799 0.050201 Zr\n0.449799 0.050201 0.449798 Zr\n0.199799 0.800202 0.800200 Zr\n0.199799 0.800202 0.199798 Zr\n0.800202 0.199799 0.800201 Zr\n0.199799 0.199799 0.800201 Zr\n0.800202 0.199799 0.199798 Zr\n0.427813 0.427813 0.427812 Fe\n0.822188 0.822188 0.822186 Fe\n0.822188 0.822188 0.533436 Fe\n0.822188 0.533438 0.822186 Fe\n0.533438 0.822188 0.822186 Fe\n0.427813 0.427813 0.716562 Fe\n0.625000 0.125000 0.624999 Fe\n0.716563 0.427813 0.427812 Fe\n0.625000 0.625000 0.624999 Fe\n0.625000 0.625000 0.124999 Fe\n0.125000 0.625000 0.624999 Fe\n0.427813 0.716563 0.427812 Fe\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.124999 C\n0.125000 0.125000 0.125000 C\n",
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{
"id": "jvasp-116510",
"created_at": "2022-09-04T14:38:41.083542Z",
"updated_at": "2022-09-04T14:38:41.083573Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.847813 0.000000 0.000000\n-0.000000 7.268708 3.388489\n-0.000000 -0.058327 9.498512\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.319766 0.334711 Li\n0.000000 0.680234 0.665289 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.830788 0.829573 Li\n0.499999 0.169212 0.170427 Li\n0.499999 0.500000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n0.000000 0.158695 0.664741 Mn\n0.000000 0.841305 0.335259 Mn\n0.499999 0.665077 0.167908 Co\n0.499999 0.334922 0.832092 Co\n0.000000 0.500000 -0.000000 Co\n0.499999 0.564990 0.848747 O\n0.000000 0.930392 0.672615 O\n0.000000 0.269377 0.981853 O\n0.000000 0.598993 0.318892 O\n0.499999 0.435010 0.151253 O\n0.499999 0.756283 0.482542 O\n0.499999 0.099299 0.821419 O\n0.000000 0.730623 0.018147 O\n0.000000 0.069608 0.327385 O\n0.000000 0.401007 0.681108 O\n0.499999 0.243717 0.517458 O\n0.499999 0.900701 0.178581 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
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"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.12171540074729517,
"volume": 197.18129220006156,
"volume_molar": 4.94772290361442,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.689442465948276,
"spacegroup": 10
},
{
"id": "jvasp-115908",
"created_at": "2022-09-04T14:38:41.080933Z",
"updated_at": "2022-09-04T14:38:41.080961Z",
"structure_string": "P1 Cl3\n1.0\n6.249110 -0.000000 -0.000000\n-3.124555 5.411888 -0.000000\n0.000000 -0.000000 3.138527\nP Cl\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.338368 0.000000 0.000000 Cl\n1.000000 0.338369 0.000000 Cl\n0.661631 0.661632 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cl-P",
"density": 2.148475537938871,
"density_atomic": 0.0376848813784313,
"volume": 106.14336183871802,
"volume_molar": 15.98025664330931,
"formula_full": "P1 Cl3",
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"spacegroup": 189
},
{
"id": "jvasp-114731",
"created_at": "2022-09-04T14:38:41.076687Z",
"updated_at": "2022-09-04T14:38:41.076715Z",
"structure_string": "Ca1 O2\n1.0\n3.800571 -1.074178 0.243078\n0.908757 -3.350469 -0.529509\n-1.499544 0.827684 -3.236982\nCa O\n1 2\ndirect\n0.053383 -0.177252 0.077813 Ca\n0.251211 0.143515 0.754428 O\n-0.144439 0.502037 0.401217 O\n",
"nsites": 3,
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"elements": [
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"density": 3.163525411419553,
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"volume": 37.83321662708207,
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"formula_full": "Ca1 O2",
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"spacegroup": 2
},
{
"id": "jvasp-116276",
"created_at": "2022-09-04T14:38:41.075793Z",
"updated_at": "2022-09-04T14:38:41.075824Z",
"structure_string": "Li1 H2\n1.0\n2.943065 -0.326742 0.096669\n1.391103 -2.842867 -0.045487\n0.788057 -1.337711 -2.521500\nLi H\n1 2\ndirect\n0.055675 0.923934 0.899134 Li\n0.555785 0.173920 0.399318 H\n0.555592 0.674029 0.398922 H\n",
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"volume": 19.819951344976126,
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"formula_full": "Li1 H2",
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"spacegroup": 139
},
{
"id": "jvasp-116191",
"created_at": "2022-09-04T14:38:41.072036Z",
"updated_at": "2022-09-04T14:38:41.072052Z",
"structure_string": "Na1 I1 O3\n1.0\n3.181528 1.562854 2.877380\n-3.348891 1.933483 2.819398\n0.237293 -3.536711 2.877380\nNa I O\n1 1 3\ndirect\n0.003898 -0.380595 0.003898 Na\n0.705296 0.142526 0.705298 I\n0.488848 0.647887 0.103451 O\n0.403408 0.647194 0.403410 O\n0.103449 0.647888 0.488849 O\n",
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"I",
"O"
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"formula_full": "Na1 I1 O3",
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"spacegroup": 8
},
{
"id": "jvasp-116178",
"created_at": "2022-09-04T14:38:41.071391Z",
"updated_at": "2022-09-04T14:38:41.071424Z",
"structure_string": "I2 N2\n1.0\n5.916454 0.283767 -0.763182\n-0.854206 -7.629946 -0.156155\n-1.782966 1.242394 -2.087746\nI N\n2 2\ndirect\n0.031362 0.020769 -0.107705 I\n0.334637 0.624042 0.724490 I\n0.723633 0.405485 0.423539 N\n0.642529 0.239412 0.193578 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.408286394804815,
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"volume": 106.15848506624724,
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"formula_full": "I2 N2",
"formula_reduced": "IN",
"formula_anonymous": "AB",
"energy_above_hull": 1.6987297625,
"spacegroup": 12
},
{
"id": "jvasp-116081",
"created_at": "2022-09-04T14:38:41.070777Z",
"updated_at": "2022-09-04T14:38:41.070807Z",
"structure_string": "Tl1 Zn1 F1\n1.0\n4.816167 -0.000000 -0.000000\n-2.408083 4.170923 -0.000000\n-0.000000 -0.000000 3.050375\nTl Zn F\n1 1 1\ndirect\n0.333335 0.666666 0.000000 Tl\n0.666668 0.333333 0.000000 Zn\n0.000000 0.000000 0.000000 F\n",
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"volume": 61.27551117017211,
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"formula_full": "Tl1 Zn1 F1",
"formula_reduced": "TlZnF",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-111546",
"created_at": "2022-09-04T14:38:41.070704Z",
"updated_at": "2022-09-04T14:38:41.070729Z",
"structure_string": "Mg2 Mn3 Ni1 S8\n1.0\n6.133347 0.032492 3.610878\n2.081096 5.769485 3.610722\n0.047385 0.033344 7.117139\nMg Mn Ni S\n2 3 1 8\ndirect\n0.876732 0.876719 0.876730 Mg\n0.123271 0.123278 0.123271 Mg\n0.500000 0.500001 -0.000000 Mn\n0.000001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500001 Mn\n0.500003 0.499997 0.500000 Ni\n0.737964 0.737975 0.737965 S\n0.263616 0.263634 0.704960 S\n0.263625 0.704963 0.263631 S\n0.704960 0.263631 0.263618 S\n0.736379 0.295034 0.736371 S\n0.295044 0.736366 0.736380 S\n0.262039 0.262023 0.262035 S\n0.736387 0.736363 0.295040 S\n",
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{
"id": "jvasp-115905",
"created_at": "2022-09-04T14:38:41.069999Z",
"updated_at": "2022-09-04T14:38:41.070025Z",
"structure_string": "P2 Cl1\n1.0\n7.939245 0.000000 -0.431048\n0.000000 3.328585 0.000000\n-0.408295 0.000000 8.998215\nP Cl\n2 1\ndirect\n-0.337146 0.000000 -0.603099 P\n-0.000381 0.000000 0.081408 P\n0.737527 0.000000 -0.078310 Cl\n",
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},
{
"id": "jvasp-114538",
"created_at": "2022-09-04T14:38:41.067380Z",
"updated_at": "2022-09-04T14:38:41.067408Z",
"structure_string": "Ba1 Br1 N1\n1.0\n5.258697 -0.000000 0.000000\n-2.629348 4.554165 -0.000000\n-0.000000 0.000000 4.622364\nBa Br N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 N\n",
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},
{
"id": "jvasp-115890",
"created_at": "2022-09-04T14:38:41.063901Z",
"updated_at": "2022-09-04T14:38:41.063931Z",
"structure_string": "W2 N2 Cl2\n1.0\n1.754421 1.012915 8.907064\n-1.754421 1.012915 8.907064\n0.000000 -2.025831 8.907064\nW N Cl\n2 2 2\ndirect\n0.789894 0.789894 0.789886 W\n0.210109 0.210109 0.210107 W\n0.867049 0.867049 0.867040 N\n0.132954 0.132954 0.132952 N\n0.389156 0.389156 0.389152 Cl\n0.610847 0.610847 0.610841 Cl\n",
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}
]
}