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{
"id": "jvasp-51637",
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"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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{
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{
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"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
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{
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"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
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{
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"structure_string": "K12 B4 S12\n1.0\n0.000000 9.994618 0.237244\n6.230045 0.000000 0.000000\n0.000000 -4.923002 -11.585480\nK B S\n12 4 12\ndirect\n0.459064 0.710764 0.587620 K\n0.540936 0.210763 0.912380 K\n0.540936 0.289237 0.412380 K\n0.459064 0.789237 0.087620 K\n0.779322 0.818064 0.894727 K\n0.220679 0.318063 0.605273 K\n0.220678 0.181937 0.105273 K\n0.779322 0.681937 0.394727 K\n0.108766 0.542346 0.850166 K\n0.891235 0.042345 0.649834 K\n0.891235 0.457655 0.149834 K\n0.108766 0.957655 0.350166 K\n0.268612 0.643974 0.258259 B\n0.731389 0.143973 0.241742 B\n0.731389 0.356027 0.741742 B\n0.268612 0.856027 0.758259 B\n0.430204 0.686907 0.832450 S\n0.569797 0.186907 0.667551 S\n0.569797 0.313094 0.167551 S\n0.430204 0.813094 0.332450 S\n0.149495 0.810958 0.603742 S\n0.850506 0.310958 0.896259 S\n0.850506 0.189043 0.396259 S\n0.149495 0.689043 0.103742 S\n0.215391 0.439861 0.339963 S\n0.784609 0.939861 0.160038 S\n0.784609 0.560140 0.660038 S\n0.215392 0.060139 0.839963 S\n",
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"structure_string": "Nd6 Si4 S16 I2\n1.0\n7.827316 0.000000 0.000000\n-3.913658 7.887680 -1.137584\n0.000000 -0.018898 10.869870\nNd Si S I\n6 4 16 2\ndirect\n0.398647 -0.000000 0.750000 Nd\n0.076448 0.396655 0.681012 Nd\n0.320208 0.396656 0.181012 Nd\n0.679792 0.603344 0.818988 Nd\n0.923552 0.603344 0.318988 Nd\n0.601353 -0.000000 0.250000 Nd\n0.622017 0.318890 0.527718 Si\n0.303126 0.681110 0.972282 Si\n0.377983 0.681110 0.472282 Si\n0.696874 0.318890 0.027718 Si\n0.713710 0.565234 0.085320 S\n0.410968 0.134860 0.040135 S\n0.851524 0.565234 0.585320 S\n0.107942 0.710547 0.853753 S\n0.892058 0.289453 0.146247 S\n0.589032 0.865140 0.959865 S\n0.723893 0.134860 0.540135 S\n0.748761 0.297809 0.835934 S\n0.602605 0.710547 0.353753 S\n0.397395 0.289452 0.646247 S\n0.276108 0.865140 0.459865 S\n0.549049 0.297809 0.335934 S\n0.450951 0.702191 0.664066 S\n0.148476 0.434766 0.414680 S\n0.251240 0.702191 0.164066 S\n0.286291 0.434766 0.914680 S\n0.983253 -0.000000 0.750000 I\n0.016747 -0.000000 0.250000 I\n",
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"structure_string": "Sr8 Si4 O16\n1.0\n0.000000 5.712337 0.003258\n7.127290 0.000000 0.000000\n0.000000 -5.141627 -9.775975\nSr Si O\n8 4 16\ndirect\n0.027950 0.499856 0.801957 Sr\n0.972049 -0.000144 0.698043 Sr\n0.972049 0.500144 0.198043 Sr\n0.027951 0.000144 0.301957 Sr\n0.311795 0.157458 0.076408 Sr\n0.688205 0.657458 0.423592 Sr\n0.688205 0.842542 0.923592 Sr\n0.311794 0.342542 0.576408 Sr\n0.340515 0.779110 0.581482 Si\n0.659484 0.279110 0.918517 Si\n0.659485 0.220890 0.418518 Si\n0.340515 0.720890 0.081482 Si\n0.710908 0.505146 0.930910 O\n0.289091 0.005147 0.569089 O\n0.246436 0.680451 0.428925 O\n0.753564 0.180451 0.071075 O\n0.753563 0.319549 0.571074 O\n0.246436 0.819549 0.928925 O\n0.153973 0.676046 0.640656 O\n0.343896 0.267176 0.320125 O\n0.846026 0.323954 0.359343 O\n0.153974 0.823954 0.140656 O\n0.656103 0.732824 0.679874 O\n0.343896 0.232824 0.820125 O\n0.710908 0.994853 0.430910 O\n0.656104 0.767176 0.179874 O\n0.846026 0.176046 0.859343 O\n0.289092 0.494853 0.069089 O\n",
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
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},
{
"id": "jvasp-54498",
"created_at": "2022-09-04T14:38:36.326671Z",
"updated_at": "2022-09-04T14:38:36.326697Z",
"structure_string": "Na8 Zn4 Cl16\n1.0\n6.423801 -0.000000 0.000000\n0.000000 7.973220 0.000000\n0.000000 0.000000 13.584366\nNa Zn Cl\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.490499 0.750000 0.769895 Na\n0.990499 0.250000 0.730105 Na\n0.009501 0.750000 0.269895 Na\n0.000000 0.000000 0.000000 Na\n0.509501 0.250000 0.230105 Na\n0.000000 0.500000 0.000000 Na\n0.411422 0.250000 0.908198 Zn\n0.911422 0.750000 0.591802 Zn\n0.588578 0.750000 0.091802 Zn\n0.088578 0.250000 0.408198 Zn\n0.237074 0.750000 0.091173 Cl\n0.756122 0.522293 0.666704 Cl\n0.256122 0.022293 0.833296 Cl\n0.243878 0.022293 0.333296 Cl\n0.243878 0.477707 0.333296 Cl\n0.743878 0.977707 0.166704 Cl\n0.265541 0.250000 0.064475 Cl\n0.234459 0.250000 0.564475 Cl\n0.737074 0.250000 0.408827 Cl\n0.762926 0.250000 0.908827 Cl\n0.734459 0.750000 0.935525 Cl\n0.756122 0.977707 0.666704 Cl\n0.765541 0.750000 0.435525 Cl\n0.262926 0.750000 0.591173 Cl\n0.256122 0.477707 0.833296 Cl\n0.743878 0.522293 0.166704 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Cl"
],
"chemical_system": "Cl-Na-Zn",
"density": 2.4171773363144715,
"density_atomic": 0.040243230027427614,
"volume": 695.7692009542154,
"volume_molar": 14.964357373639327,
"formula_full": "Na8 Zn4 Cl16",
"formula_reduced": "Na2ZnCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-112846",
"created_at": "2022-09-04T14:38:44.823157Z",
"updated_at": "2022-09-04T14:38:44.823194Z",
"structure_string": "Li4 Fe1 Ni3 P4 O16\n1.0\n5.913129 -0.000000 0.000000\n0.000000 4.693996 0.007303\n-0.000000 0.010344 10.079190\nLi Fe Ni P O\n4 1 3 4 16\ndirect\n0.250924 -0.001089 0.996546 Li\n0.749076 -0.001089 0.996546 Li\n0.746857 0.500956 0.505390 Li\n0.253143 0.500956 0.505390 Li\n-0.000000 0.977999 0.278322 Fe\n0.500000 0.016889 0.725473 Ni\n0.500000 0.478176 0.222608 Ni\n-0.000000 0.519560 0.775502 Ni\n0.500000 0.923581 0.406681 P\n0.500000 0.579235 0.905827 P\n-0.000000 0.416034 0.091141 P\n-0.000000 0.082375 0.595933 P\n0.708646 0.786030 0.333808 O\n-0.000000 0.755627 0.596667 O\n-0.000000 0.742263 0.095488 O\n0.291737 0.721365 0.834266 O\n0.708263 0.721365 0.834266 O\n0.500000 0.702143 0.049010 O\n-0.000000 0.292086 0.948637 O\n0.209234 0.222474 0.666032 O\n0.206764 0.274687 0.164347 O\n0.500000 0.252500 0.903104 O\n0.500000 0.249899 0.403950 O\n0.790766 0.222474 0.666032 O\n0.291354 0.786030 0.333808 O\n-0.000000 0.207296 0.452150 O\n0.793236 0.274687 0.164347 O\n0.500000 0.795488 0.548728 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P",
"density": 3.7962545946020216,
"density_atomic": 0.10008592883546197,
"volume": 279.7596058286185,
"volume_molar": 6.016970447364489,
"formula_full": "Li4 Fe1 Ni3 P4 O16",
"formula_reduced": "Li4FeNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 2.6688896678571425,
"spacegroup": 6
}
]
}