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{
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{
"id": "jvasp-31156",
"created_at": "2022-09-04T14:37:43.650915Z",
"updated_at": "2022-09-04T14:37:43.650949Z",
"structure_string": "Li4 Ni2 F8\n1.0\n5.873617 -0.054690 -0.025933\n2.889446 5.114046 -0.025933\n2.899846 1.674227 4.735430\nLi Ni F\n4 2 8\ndirect\n0.112950 0.112950 0.137050 Li\n0.500000 0.500000 0.000001 Li\n0.500000 0.500000 0.500001 Li\n0.887051 0.887050 0.862952 Li\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500001 0.500000 Ni\n0.252770 0.252770 0.259522 F\n0.252771 0.252771 0.734938 F\n0.256232 0.723918 0.259927 F\n0.723918 0.256232 0.259927 F\n0.276083 0.743769 0.740075 F\n0.747230 0.747230 0.265064 F\n0.743769 0.276083 0.740075 F\n0.747230 0.747230 0.740479 F\n",
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{
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"created_at": "2022-09-04T14:38:10.699714Z",
"updated_at": "2022-09-04T14:38:10.699731Z",
"structure_string": "Li4 Ni2 P2 O8 F2\n1.0\n5.296925 -0.020582 -0.011559\n-0.384887 5.283392 -0.020481\n-2.344778 -2.501020 6.455707\nLi Ni P O F\n4 2 2 8 2\ndirect\n0.095765 0.521635 0.078799 Li\n0.530875 0.222417 0.861603 Li\n0.481753 0.907808 0.459271 Li\n0.780531 0.472369 0.676306 Li\n0.005390 0.001350 0.022117 Ni\n0.001951 0.997924 0.515769 Ni\n0.653393 0.350014 0.268940 P\n0.352663 0.650573 0.768993 P\n0.359383 0.283682 0.106121 O\n0.719390 0.644054 0.431577 O\n0.655215 0.705630 0.912418 O\n0.844214 0.316168 0.144589 O\n0.687290 0.159418 0.393466 O\n0.298016 0.347984 0.625760 O\n0.323843 0.856295 0.656605 O\n0.146693 0.679258 0.881177 O\n0.861135 0.141977 0.768928 F\n0.130375 0.873081 0.268976 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "Li4 Ni2 P2 O8 F2",
"formula_reduced": "Li2NiPO4F",
"formula_anonymous": "ABCD2E4",
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{
"id": "jvasp-43007",
"created_at": "2022-09-04T14:38:16.254070Z",
"updated_at": "2022-09-04T14:38:16.254082Z",
"structure_string": "Li2 Mn1 O2\n1.0\n5.132862 -0.003804 0.010501\n2.967934 4.187798 -0.010501\n-4.358937 -1.494625 2.261011\nLi Mn O\n2 1 2\ndirect\n0.301374 0.801377 0.500000 Li\n0.698622 0.198625 0.500000 Li\n-0.000001 0.500001 0.500000 Mn\n0.355075 0.355077 -0.000000 O\n0.644923 0.644925 -0.000000 O\n",
"nsites": 5,
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"density_atomic": 0.10268793756075872,
"volume": 48.6912106598848,
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"formula_full": "Li2 Mn1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-97968",
"created_at": "2022-09-04T14:35:56.093498Z",
"updated_at": "2022-09-04T14:35:56.093518Z",
"structure_string": "La2 P6 O18\n1.0\n7.133655 0.024868 0.000000\n-1.841597 6.891892 0.000000\n-0.000000 -0.000000 7.376673\nLa P O\n2 6 18\ndirect\n0.127534 0.127534 0.250000 La\n0.872466 0.872466 0.750000 La\n0.747341 0.747341 0.250000 P\n0.252659 0.252659 0.750000 P\n0.317359 0.665950 0.203068 P\n0.682641 0.334050 0.703068 P\n0.665950 0.317359 0.296931 P\n0.334050 0.682641 0.796931 P\n0.173665 0.781169 0.794306 O\n0.826335 0.218831 0.294307 O\n0.781170 0.173665 0.705693 O\n0.218830 0.826335 0.205693 O\n0.134319 0.177994 0.917087 O\n0.253145 0.470680 0.705213 O\n0.822007 0.865681 0.082913 O\n0.621331 0.378669 0.500000 O\n0.378669 0.621331 0.000000 O\n0.477123 0.220397 0.210536 O\n0.522877 0.779603 0.710536 O\n0.220397 0.477122 0.289464 O\n0.779604 0.522878 0.789463 O\n0.529320 0.746855 0.294786 O\n0.470680 0.253146 0.794786 O\n0.746855 0.529320 0.205214 O\n0.177994 0.134319 0.582913 O\n0.865681 0.822006 0.417087 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "La-O-P",
"density": 3.4383104891184115,
"density_atomic": 0.07162388790373687,
"volume": 363.0073814890393,
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"formula_full": "La2 P6 O18",
"formula_reduced": "La(PO3)3",
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"spacegroup": 20
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{
"id": "jvasp-112165",
"created_at": "2022-09-04T14:38:45.485798Z",
"updated_at": "2022-09-04T14:38:45.485814Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.377032 -0.012671 0.431153\n0.784915 4.452632 1.545222\n-0.025255 0.106906 6.914479\nCd H C O\n1 2 3 4\ndirect\n0.621017 0.155545 0.439124 Cd\n0.129191 0.284308 -0.003902 H\n0.745071 0.667936 0.951426 H\n0.245357 0.822531 0.181808 C\n0.007443 0.024709 0.823837 C\n0.101925 0.058664 0.003530 C\n0.877870 0.778095 0.816783 O\n0.023217 0.233104 0.645310 O\n0.417459 0.558963 0.169002 O\n0.229157 0.874990 0.357425 O\n",
"nsites": 10,
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"elements": [
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"H",
"C",
"O"
],
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"density": 3.43848867528467,
"density_atomic": 0.09655596863190737,
"volume": 103.56687568556434,
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"formula_full": "Cd1 H2 C3 O4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-113094",
"created_at": "2022-09-04T14:38:45.080857Z",
"updated_at": "2022-09-04T14:38:45.080881Z",
"structure_string": "K8 La1 P4 Se16\n1.0\n9.251756 0.037344 -7.133460\n-1.809546 8.200549 -8.121525\n0.072409 -0.037344 11.682294\nK La P Se\n8 1 4 16\ndirect\n0.839508 0.201361 0.872639 K\n0.671277 0.798639 0.638147 K\n0.160492 0.033132 0.361853 K\n0.328722 0.966868 0.127361 K\n0.746354 0.746354 0.000000 K\n0.253646 0.253646 0.000000 K\n0.788077 0.288077 0.500000 K\n0.211923 0.711923 0.500000 K\n0.500000 0.500000 0.000000 La\n0.872395 0.834902 0.452206 P\n0.617304 0.165098 0.037492 P\n0.382696 0.420189 0.547794 P\n0.127605 0.579812 0.962508 P\n-0.002188 0.720522 0.875814 Se\n0.011572 0.520666 0.017629 Se\n0.496962 0.479334 0.490906 Se\n0.844708 0.121998 0.124186 Se\n0.002187 0.878002 0.722709 Se\n0.155292 0.279479 0.277291 Se\n0.645395 0.876988 0.378838 Se\n0.615740 0.427847 0.258860 Se\n0.354605 0.733443 0.231593 Se\n0.498151 0.266557 0.621162 Se\n0.384260 0.643118 0.812106 Se\n0.168987 0.356882 0.741141 Se\n0.503038 -0.006055 0.982371 Se\n0.831013 0.572153 0.187894 Se\n0.501849 0.123012 0.768407 Se\n0.988429 0.006055 0.509094 Se\n",
"nsites": 29,
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"density": 3.4386138387887297,
"density_atomic": 0.03265600950560716,
"volume": 888.0448174483962,
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"formula_full": "K8 La1 P4 Se16",
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"formula_anonymous": "AB4C8D16",
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},
{
"id": "jvasp-24596",
"created_at": "2022-09-04T14:37:11.969120Z",
"updated_at": "2022-09-04T14:37:11.969143Z",
"structure_string": "Rb2 Co2 Cl6\n1.0\n3.474822 -6.018569 -0.000000\n3.474822 6.018569 -0.000000\n0.000000 -0.000000 5.790188\nRb Co Cl\n2 2 6\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.838409 0.161591 0.250000 Cl\n0.161591 0.323182 0.750000 Cl\n0.676817 0.838408 0.750000 Cl\n0.323182 0.161591 0.250000 Cl\n0.161591 0.838409 0.750000 Cl\n0.838408 0.676817 0.250000 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.4386571647640785,
"density_atomic": 0.04129063226123462,
"volume": 242.18568358877906,
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"formula_full": "Rb2 Co2 Cl6",
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},
{
"id": "jvasp-115365",
"created_at": "2022-09-04T14:38:42.096739Z",
"updated_at": "2022-09-04T14:38:42.096759Z",
"structure_string": "Sr1 P1 S3\n1.0\n4.698474 -0.000000 -0.000000\n-0.000000 4.698474 -0.000000\n0.000000 0.000000 4.698474\nSr P S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.499999 0.499999 P\n0.499999 0.499999 0.000000 S\n0.499999 0.000000 0.499999 S\n0.000000 0.499999 0.499999 S\n",
"nsites": 5,
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],
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"density": 3.4386673771400638,
"density_atomic": 0.04820582507737011,
"volume": 103.72190481077804,
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"formula_full": "Sr1 P1 S3",
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"spacegroup": 221
},
{
"id": "jvasp-14873",
"created_at": "2022-09-04T14:35:41.286057Z",
"updated_at": "2022-09-04T14:35:41.286079Z",
"structure_string": "Sr1 B6\n1.0\n4.191263 0.000000 -0.000000\n-0.000000 4.191263 0.000000\n-0.000000 0.000000 4.191263\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.202845 0.500000 0.500000 B\n0.500000 0.500000 0.797154 B\n0.500000 0.500000 0.202845 B\n0.500000 0.202845 0.500000 B\n0.500000 0.797154 0.500000 B\n0.797154 0.500000 0.500000 B\n",
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"volume": 73.62659911618903,
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},
{
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"created_at": "2022-09-04T14:38:08.940306Z",
"updated_at": "2022-09-04T14:38:08.940332Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.656087 4.098530 0.000000\n-2.656087 4.098530 0.000000\n0.000000 0.000000 12.332262\nMn Si O\n4 4 14\ndirect\n0.042912 0.957088 0.000000 Mn\n0.042912 0.957088 0.500000 Mn\n0.014504 0.928698 0.250000 Mn\n0.071302 0.985496 0.750000 Mn\n0.384795 0.298993 0.130958 Si\n0.384795 0.298993 0.369042 Si\n0.701007 0.615205 0.630958 Si\n0.701007 0.615205 0.869042 Si\n0.841604 0.243621 0.635115 O\n0.841604 0.243621 0.864885 O\n0.262140 0.176336 0.469226 O\n0.262140 0.176336 0.030774 O\n0.823664 0.737860 0.969226 O\n0.823664 0.737860 0.530774 O\n0.329423 0.755769 0.635112 O\n0.282819 0.197064 0.250000 O\n0.329423 0.755769 0.864888 O\n0.756379 0.158395 0.135115 O\n0.244231 0.670576 0.364888 O\n0.244231 0.670576 0.135112 O\n0.802936 0.717181 0.750000 O\n0.756379 0.158395 0.364885 O\n",
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"volume": 268.4992970374211,
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"formula_full": "Mn4 Si4 O14",
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{
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"created_at": "2022-09-04T14:36:20.630811Z",
"updated_at": "2022-09-04T14:36:20.630836Z",
"structure_string": "Sr1 B6\n1.0\n4.191240 -0.000000 0.000000\n0.000000 4.191240 -0.000000\n0.000000 -0.000000 4.191240\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.202844 0.500000 0.500000 B\n0.500000 0.500000 0.797156 B\n0.500000 0.202844 0.500000 B\n0.500000 0.500000 0.202844 B\n0.500000 0.797156 0.500000 B\n0.797156 0.500000 0.500000 B\n",
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"volume": 73.6253870215386,
"volume_molar": 6.334034916474037,
"formula_full": "Sr1 B6",
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"spacegroup": 221
},
{
"id": "jvasp-53530",
"created_at": "2022-09-04T14:38:32.898420Z",
"updated_at": "2022-09-04T14:38:32.898446Z",
"structure_string": "Li6 I3 N1\n1.0\n5.803674 0.026752 3.328454\n1.960144 5.462324 3.328055\n0.000365 -0.000515 6.656508\nLi I N\n6 3 1\ndirect\n0.276148 0.723851 0.129722 Li\n0.213712 0.188903 0.811152 Li\n0.129700 0.870299 0.748376 Li\n0.894784 0.105215 0.276173 Li\n0.748443 0.251556 0.894817 Li\n0.811097 0.786286 0.213767 Li\n0.262198 0.237777 0.262179 I\n0.512209 0.487790 0.512175 I\n0.762221 0.737802 0.762154 I\n0.012279 0.987720 0.012291 N\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "I-Li-N",
"density": 3.43947522256829,
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"volume": 210.6725375547857,
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"formula_full": "Li6 I3 N1",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.9016792075,
"spacegroup": 87
}
]
}