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{
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"structure_string": "P4 H16 N4 O8 F8\n1.0\n7.795155 0.000000 0.000000\n0.000000 6.521148 -0.000000\n0.000000 -0.000000 7.830911\nP H N O F\n4 16 4 8 8\ndirect\n0.618752 0.250000 0.826823 P\n0.118753 0.250000 0.673177 P\n0.381247 0.750000 0.173177 P\n0.881247 0.750000 0.326823 P\n0.543084 0.379806 0.325497 H\n0.956915 0.620194 0.825497 H\n0.456915 0.879806 0.674503 H\n0.956915 0.879806 0.825497 H\n0.456915 0.620194 0.674503 H\n0.043085 0.379806 0.174503 H\n0.543084 0.120194 0.325497 H\n0.043085 0.120194 0.174503 H\n0.269999 0.750000 0.707249 H\n0.230000 0.250000 0.207249 H\n0.730000 0.250000 0.292751 H\n0.860482 0.750000 0.987388 H\n0.360482 0.750000 0.512611 H\n0.139517 0.250000 0.012611 H\n0.639517 0.250000 0.487388 H\n0.769999 0.750000 0.792751 H\n0.615393 0.250000 0.357858 N\n0.115394 0.250000 0.142142 N\n0.384606 0.750000 0.642142 N\n0.884606 0.750000 0.857858 N\n0.118780 0.051986 0.767284 O\n0.618780 0.448014 0.732716 O\n0.881219 0.551986 0.232716 O\n0.381220 0.948014 0.267284 O\n0.118780 0.448014 0.767284 O\n0.381220 0.551986 0.267284 O\n0.618780 0.051986 0.732716 O\n0.881219 0.948014 0.232716 O\n0.531582 0.750000 0.036315 F\n0.774513 0.250000 0.957535 F\n0.274513 0.250000 0.542465 F\n0.225486 0.750000 0.042465 F\n0.725486 0.750000 0.457535 F\n0.468417 0.250000 0.963685 F\n0.968417 0.250000 0.536315 F\n0.031582 0.750000 0.463685 F\n",
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{
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"created_at": "2022-09-04T14:36:03.507058Z",
"updated_at": "2022-09-04T14:36:03.507088Z",
"structure_string": "Tl8 Te4 S12\n1.0\n6.055221 -0.000000 0.000000\n-0.000000 8.216608 0.000000\n0.000000 0.000000 13.556160\nTl Te S\n8 4 12\ndirect\n0.305339 0.825187 0.578931 Tl\n0.194661 0.325187 0.921069 Tl\n0.694661 0.174813 0.078931 Tl\n0.694661 0.174813 0.421069 Tl\n0.305339 0.825187 0.921069 Tl\n0.805339 0.674813 0.078931 Tl\n0.194661 0.325187 0.578931 Tl\n0.805339 0.674813 0.421069 Tl\n0.264286 0.890524 0.250000 Te\n0.235714 0.390524 0.250000 Te\n0.764286 0.609476 0.750000 Te\n0.735714 0.109476 0.750000 Te\n0.821926 0.938800 0.890944 S\n0.160886 0.576676 0.750000 S\n0.660886 0.923324 0.250000 S\n0.339114 0.076676 0.750000 S\n0.321926 0.561200 0.390944 S\n0.678074 0.438800 0.890944 S\n0.178074 0.061200 0.109056 S\n0.178074 0.061200 0.390944 S\n0.678074 0.438800 0.609056 S\n0.321926 0.561200 0.109056 S\n0.839113 0.423324 0.250000 S\n0.821926 0.938800 0.609056 S\n",
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{
"id": "jvasp-87198",
"created_at": "2022-09-04T14:36:03.794445Z",
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"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
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{
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"structure_string": "P8 O20\n1.0\n4.937585 -0.000000 0.000000\n0.000000 7.195652 0.000000\n0.000000 0.000000 9.217406\nP O\n8 20\ndirect\n0.250000 0.705645 0.241339 P\n0.749999 0.294355 0.758662 P\n0.749999 0.205645 0.258662 P\n0.250000 0.794355 0.741339 P\n0.250000 0.342408 0.404641 P\n0.749999 0.657592 0.595359 P\n0.749999 0.842408 0.095359 P\n0.250000 0.157592 0.904641 P\n0.250000 0.090416 0.054562 O\n0.998681 0.712978 0.133620 O\n0.498682 0.287022 0.866381 O\n0.501317 0.712978 0.133620 O\n0.501317 0.787021 0.633620 O\n0.001318 0.287022 0.866381 O\n0.749999 0.909584 0.945438 O\n0.001318 0.212978 0.366380 O\n0.749999 0.590415 0.445438 O\n0.749999 0.161368 0.640165 O\n0.250000 0.661367 0.859836 O\n0.749999 0.338632 0.140165 O\n0.998681 0.787021 0.633620 O\n0.250000 0.838632 0.359836 O\n0.250000 0.010424 0.776867 O\n0.749999 -0.010424 0.223134 O\n0.749999 0.510424 0.723134 O\n0.250000 0.489576 0.276867 O\n0.250000 0.409584 0.554562 O\n0.498682 0.212978 0.366380 O\n",
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{
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"updated_at": "2022-09-04T14:36:03.828875Z",
"structure_string": "K8 Sb4 P4 O24\n1.0\n5.966272 -0.000000 0.000000\n0.000000 9.435137 0.000000\n0.000000 0.000000 10.954041\nK Sb P O\n8 4 4 24\ndirect\n0.250000 0.617952 0.840846 K\n0.250000 0.674538 0.196221 K\n0.250000 0.174538 0.303779 K\n0.250000 0.117952 0.659154 K\n0.750000 0.325462 0.803779 K\n0.750000 0.825462 0.696221 K\n0.750000 0.882049 0.340846 K\n0.750000 0.382049 0.159154 K\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.306779 0.989245 P\n0.750000 0.193221 0.489245 P\n0.250000 0.806779 0.510755 P\n0.750000 0.693221 0.010755 P\n0.035907 0.213607 0.029530 O\n0.535907 0.286393 0.529530 O\n0.250000 0.938244 0.431633 O\n0.035907 0.713607 0.470470 O\n0.250000 0.500838 0.620196 O\n0.250000 0.463915 0.379717 O\n0.464093 0.213607 0.029530 O\n0.250000 0.000838 0.879804 O\n0.750000 0.999162 0.120196 O\n0.964092 0.286393 0.529530 O\n0.750000 0.061756 0.568367 O\n0.750000 0.172440 0.352081 O\n0.250000 0.827560 0.647919 O\n0.750000 0.672440 0.147919 O\n0.250000 0.438244 0.068367 O\n0.250000 0.327560 0.852081 O\n0.964092 0.786393 0.970470 O\n0.750000 0.561756 0.931633 O\n0.535907 0.786393 0.970470 O\n0.250000 0.963916 0.120283 O\n0.750000 0.036085 0.879717 O\n0.464093 0.713607 0.470470 O\n0.750000 0.499162 0.379804 O\n0.750000 0.536085 0.620283 O\n",
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"structure_string": "La4 Mn4 O12\n1.0\n5.547815 0.000000 0.000000\n-0.000000 5.546901 0.000000\n0.000000 0.000000 7.825193\nLa Mn O\n4 4 12\ndirect\n0.005709 0.969342 0.750000 La\n0.494290 0.469343 0.750000 La\n0.505709 0.530657 0.250000 La\n0.994290 0.030657 0.250000 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.780708 0.781541 0.036858 O\n0.719291 0.281541 0.463142 O\n0.719291 0.281541 0.036858 O\n0.569040 0.010888 0.750000 O\n0.430959 0.989112 0.250000 O\n0.219291 0.218459 0.963141 O\n0.280708 0.718459 0.536858 O\n0.219291 0.218459 0.536858 O\n0.780708 0.781541 0.463142 O\n0.069040 0.489112 0.250000 O\n0.280708 0.718459 0.963141 O\n0.930959 0.510888 0.750000 O\n",
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{
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{
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{
"id": "jvasp-14072",
"created_at": "2022-09-04T14:36:04.563005Z",
"updated_at": "2022-09-04T14:36:04.563025Z",
"structure_string": "Er4 F12\n1.0\n4.389246 -0.000000 0.000000\n0.000000 6.285403 0.000000\n0.000000 0.000000 6.817568\nEr F\n4 12\ndirect\n0.939982 0.630787 0.750000 Er\n0.439982 0.869212 0.250000 Er\n0.560019 0.130788 0.750000 Er\n0.060019 0.369212 0.250000 Er\n0.374809 0.165729 0.437673 F\n0.874809 0.334271 0.562327 F\n0.125192 0.665729 0.062327 F\n0.625192 0.834271 0.937673 F\n0.592995 0.523639 0.250000 F\n0.092995 0.976360 0.750000 F\n0.907006 0.023639 0.250000 F\n0.407005 0.476360 0.750000 F\n0.374809 0.165729 0.062327 F\n0.874809 0.334271 0.937673 F\n0.125192 0.665729 0.437673 F\n0.625192 0.834271 0.562327 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Er",
"F"
],
"chemical_system": "Er-F",
"density": 7.9194890755254175,
"density_atomic": 0.08506824119225412,
"volume": 188.08429298355915,
"volume_molar": 7.079188044325459,
"formula_full": "Er4 F12",
"formula_reduced": "ErF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-97933",
"created_at": "2022-09-04T14:36:04.528356Z",
"updated_at": "2022-09-04T14:36:04.528384Z",
"structure_string": "Mg4 H24 Br8 N8\n1.0\n5.904854 0.000000 0.000000\n0.000000 11.815269 0.000000\n-0.000000 0.000000 7.944611\nMg H Br N\n4 24 8 8\ndirect\n0.497778 0.499913 0.250000 Mg\n0.997778 0.000087 0.250000 Mg\n0.502221 0.500087 0.750000 Mg\n0.002221 -0.000087 0.750000 Mg\n0.759747 0.816541 0.147682 H\n0.259747 0.683459 0.352318 H\n0.240252 0.183459 0.647682 H\n0.740252 0.316541 0.852318 H\n0.240252 0.183459 0.852318 H\n0.740252 0.316541 0.647682 H\n0.259747 0.683459 0.147682 H\n0.417116 0.101661 0.750000 H\n0.917115 0.398339 0.750000 H\n0.582884 0.898339 0.250000 H\n0.082884 0.601661 0.250000 H\n0.759747 0.816541 0.352318 H\n0.868646 0.384232 0.352422 H\n0.631353 0.884232 0.647578 H\n0.131354 0.615768 0.852422 H\n0.631353 0.884232 0.852422 H\n0.131354 0.615768 0.647578 H\n0.368646 0.115768 0.352422 H\n0.868646 0.384232 0.147578 H\n0.792160 0.794331 0.750000 H\n0.292160 0.705669 0.750000 H\n0.207839 0.205669 0.250000 H\n0.707839 0.294331 0.250000 H\n0.368646 0.115768 0.147578 H\n0.275358 0.385415 0.001853 Br\n0.775357 0.114585 0.498146 Br\n0.724642 0.614585 0.501853 Br\n0.224642 0.885415 0.998146 Br\n0.275358 0.385415 0.498146 Br\n0.224642 0.885415 0.501853 Br\n0.775357 0.114585 0.001853 Br\n0.724642 0.614585 0.998146 Br\n0.753300 0.369409 0.750000 N\n0.763293 0.376591 0.250000 N\n0.263293 0.123409 0.250000 N\n0.236706 0.623409 0.750000 N\n0.736706 0.876591 0.750000 N\n0.246699 0.630591 0.250000 N\n0.746699 0.869409 0.250000 N\n0.253300 0.130591 0.750000 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Mg-N",
"density": 2.614488569909031,
"density_atomic": 0.07938295503777074,
"volume": 554.2751586793994,
"volume_molar": 7.586188693951543,
"formula_full": "Mg4 H24 Br8 N8",
"formula_reduced": "MgH6(BrN)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.650500341818182,
"spacegroup": 62
}
]
}