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{
"id": "jvasp-56646",
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"structure_string": "Na4 Fe2 Ni2 F14\n1.0\n6.268557 -0.000000 3.566828\n2.145128 6.049201 3.521806\n-0.016633 0.000589 7.321014\nNa Fe Ni F\n4 2 2 14\ndirect\n0.250166 0.495813 0.504187 Na\n0.750867 0.997069 0.501199 Na\n0.749835 0.495813 0.504187 Na\n0.249134 0.498801 0.002931 Na\n0.250086 0.997501 0.502327 Fe\n0.749915 0.497673 0.002499 Fe\n0.250098 0.997706 0.002294 Ni\n0.749903 0.997706 0.002294 Ni\n0.000000 0.893724 0.106276 F\n0.343771 0.671557 0.640901 F\n0.156098 0.323540 0.364265 F\n0.665552 0.315233 0.950935 F\n0.931720 0.049065 0.684767 F\n0.568209 0.946379 0.319785 F\n0.500001 0.101876 0.898123 F\n0.656230 0.359099 0.328443 F\n0.165628 0.946379 0.319785 F\n0.834374 0.680216 0.053621 F\n0.843903 0.635735 0.676460 F\n0.068281 0.315233 0.950935 F\n0.334449 0.049065 0.684767 F\n0.431792 0.680216 0.053621 F\n",
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{
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"structure_string": "Li1 Zn1 Fe4 O8\n1.0\n-0.000000 3.979385 3.979385\n3.979385 -0.000000 3.979385\n4.154571 4.154571 -0.175185\nLi Zn Fe O\n1 1 4 8\ndirect\n0.000572 0.000572 0.998284 Li\n0.629459 0.629459 0.111623 Zn\n0.247984 0.247984 0.256047 Fe\n0.621290 0.127229 0.630192 Fe\n0.127229 0.621290 0.630192 Fe\n0.621290 0.621290 0.630192 Fe\n0.852966 0.374257 0.398521 O\n0.374257 0.374257 0.398521 O\n0.374257 0.852966 0.398521 O\n0.377407 0.377407 0.867780 O\n0.879133 0.405749 0.835987 O\n0.859277 0.859277 0.422169 O\n0.405749 0.879133 0.835987 O\n0.879133 0.879133 0.835987 O\n",
"nsites": 14,
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"density_atomic": 0.10420263949149136,
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{
"id": "jvasp-26740",
"created_at": "2022-09-04T14:38:29.499278Z",
"updated_at": "2022-09-04T14:38:29.499298Z",
"structure_string": "Sn4 P2 Cl2 O8\n1.0\n4.773511 0.000000 0.000000\n-2.386756 4.468739 0.000000\n0.000000 0.000000 13.403598\nSn P Cl O\n4 2 2 8\ndirect\n0.224491 0.393170 0.109838 Sn\n0.831320 0.606830 0.609838 Sn\n0.831320 0.606830 0.890162 Sn\n0.224491 0.393170 0.390162 Sn\n0.919650 0.730165 0.250000 P\n0.189485 0.269835 0.750000 P\n0.453249 0.000000 0.000000 Cl\n0.453249 0.000000 0.500000 Cl\n0.726888 0.600652 0.153820 O\n0.549858 0.350008 0.750000 O\n0.073047 0.079308 0.250000 O\n0.126236 0.399348 0.846180 O\n0.726888 0.600652 0.346180 O\n0.126236 0.399348 0.653821 O\n0.199850 0.649992 0.250000 O\n0.993738 0.920692 0.750000 O\n",
"nsites": 16,
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],
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"density_atomic": 0.055959737788056886,
"volume": 285.91985295926054,
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{
"id": "jvasp-36870",
"created_at": "2022-09-04T14:38:16.311016Z",
"updated_at": "2022-09-04T14:38:16.311030Z",
"structure_string": "H12 C2 I2 N2\n1.0\n0.000000 5.013888 0.161707\n5.116281 0.000000 0.000000\n0.000000 -0.305702 -8.871762\nH C I N\n12 2 2 2\ndirect\n0.896097 0.250000 0.842252 H\n0.183761 0.925566 0.412581 H\n0.495216 0.750000 0.427007 H\n0.183761 0.574433 0.412581 H\n0.396745 0.585755 0.174706 H\n0.103904 0.750000 0.157747 H\n0.396745 0.914245 0.174706 H\n0.504785 0.250000 0.572992 H\n0.816240 0.425566 0.587418 H\n0.603256 0.085755 0.825294 H\n0.603256 0.414245 0.825294 H\n0.816240 0.074434 0.587418 H\n0.711095 0.250000 0.621982 C\n0.288906 0.750000 0.378017 C\n0.775794 0.250000 0.191061 I\n0.224207 0.750000 0.808939 I\n0.705947 0.250000 0.789291 N\n0.294054 0.750000 0.210708 N\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "H12 C2 I2 N2",
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{
"id": "jvasp-111961",
"created_at": "2022-09-04T14:38:28.276101Z",
"updated_at": "2022-09-04T14:38:28.276131Z",
"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n4.933104 0.019227 2.938861\n1.679299 4.638516 2.938861\n0.027296 0.019227 5.742096\nLi Fe Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000001 0.500000 Fe\n0.000000 0.500001 0.500000 Fe\n0.499999 0.500001 -0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.741881 0.741883 0.741881 O\n0.237805 0.738551 0.237805 O\n0.738550 0.237806 0.237805 O\n0.258118 0.258119 0.258118 O\n0.237805 0.237806 0.738550 O\n0.762194 0.261451 0.762195 O\n0.261450 0.762196 0.762194 O\n0.762194 0.762196 0.261449 O\n",
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],
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"density_atomic": 0.11480841348894498,
"volume": 130.6524456192783,
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"formula_full": "Li3 Fe3 Ni1 O8",
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{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "K4 Hf4 Pd4 F28",
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},
{
"id": "jvasp-25902",
"created_at": "2022-09-04T14:38:29.997345Z",
"updated_at": "2022-09-04T14:38:29.997355Z",
"structure_string": "In2 Sb4 S8 Cl2\n1.0\n3.901599 -0.000009 -0.000614\n-1.950501 9.997008 -0.068739\n-1.948711 -4.462781 10.183090\nIn Sb S Cl\n2 4 8 2\ndirect\n0.274438 0.112430 0.436508 In\n0.725563 0.887570 0.563492 In\n0.773853 0.323232 0.224555 Sb\n0.104327 0.307402 0.901080 Sb\n0.226148 0.676769 0.775445 Sb\n0.895674 0.692598 0.098920 Sb\n0.632993 0.918937 0.347019 S\n0.317078 0.498044 0.136129 S\n0.181209 0.145077 0.217362 S\n0.577171 0.175423 0.978827 S\n0.818792 0.854923 0.782638 S\n0.367008 0.081063 0.652981 S\n0.682923 0.501956 0.863872 S\n0.422830 0.824577 0.021173 S\n0.074767 0.678397 0.470996 Cl\n0.925234 0.321603 0.529005 Cl\n",
"nsites": 16,
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],
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{
"id": "jvasp-43016",
"created_at": "2022-09-04T14:38:16.332393Z",
"updated_at": "2022-09-04T14:38:16.332417Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n5.742663 0.000000 0.000000\n2.871331 4.949848 0.083718\n2.871331 1.728880 4.638856\nLi Fe Ni O\n2 2 2 8\ndirect\n0.123170 0.126830 0.126830 Li\n0.876829 0.873170 0.873171 Li\n0.500000 -0.000000 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Ni\n0.499999 0.500000 0.500001 Ni\n0.264127 0.262762 0.262763 O\n0.267874 0.253887 0.710364 O\n0.267874 0.710363 0.253888 O\n0.710348 0.262762 0.262763 O\n0.289651 0.737238 0.737239 O\n0.732124 0.746113 0.289637 O\n0.732124 0.289636 0.746114 O\n0.735872 0.737238 0.737239 O\n",
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{
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"updated_at": "2022-09-04T14:38:28.274428Z",
"structure_string": "Ca4 Mg4 Ge4 O16\n1.0\n5.047885 0.000000 0.000000\n-0.000000 6.412992 0.000000\n0.000000 0.000000 11.283321\nCa Mg Ge O\n4 4 4 16\ndirect\n0.511373 0.250000 0.774549 Ca\n0.988629 0.250000 0.274549 Ca\n0.488628 0.750000 0.225450 Ca\n0.011372 0.750000 0.725450 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.923022 0.750000 0.419407 Ge\n0.576980 0.750000 0.919407 Ge\n0.423021 0.250000 0.080593 Ge\n0.076979 0.250000 0.580593 Ge\n0.737153 0.969764 0.851903 O\n0.772190 0.250000 0.079463 O\n0.272189 0.750000 0.420537 O\n0.737153 0.530235 0.851903 O\n0.262848 0.030235 0.148097 O\n0.742627 0.750000 0.558331 O\n0.227811 0.750000 0.920537 O\n0.762848 0.530235 0.351903 O\n0.727812 0.250000 0.579463 O\n0.237153 0.469764 0.648097 O\n0.237153 0.030235 0.648097 O\n0.757374 0.750000 0.058331 O\n0.242627 0.250000 0.941669 O\n0.262848 0.469764 0.148097 O\n0.762848 0.969764 0.351903 O\n0.257374 0.250000 0.441669 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:28.255868Z",
"updated_at": "2022-09-04T14:38:28.255957Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n6.052712 -0.005796 0.879201\n-3.230110 5.118764 0.879201\n0.032251 0.058421 6.780218\nCd Fe P S\n1 1 2 6\ndirect\n0.668779 0.331219 0.000000 Cd\n0.325410 0.674589 0.000000 Fe\n0.055408 0.054012 0.827459 P\n0.945987 0.944590 0.172541 P\n0.111677 0.419447 0.745105 S\n0.392598 0.053198 0.743267 S\n0.946800 0.607401 0.256733 S\n0.580552 0.888321 0.254895 S\n0.740788 0.768005 0.751532 S\n0.231993 0.259211 0.248469 S\n",
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"formula_full": "Cd1 Fe1 P2 S6",
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{
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"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
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{
"id": "jvasp-108963",
"created_at": "2022-09-04T14:38:18.111249Z",
"updated_at": "2022-09-04T14:38:18.111268Z",
"structure_string": "Li1 V3 O4 F2\n1.0\n4.430311 0.037806 2.415180\n-1.573689 4.621905 -2.590641\n-0.029025 0.031156 5.036571\nLi V O F\n1 3 4 2\ndirect\n0.834628 0.604518 0.893387 Li\n0.161146 0.426571 0.143199 V\n0.668192 0.993725 0.644832 V\n0.379795 0.064142 0.346118 V\n0.071637 0.210560 0.403505 O\n0.514566 0.751401 0.280942 O\n0.761565 0.225634 0.053993 O\n0.432937 0.246537 0.754915 O\n0.252708 0.741693 0.927666 F\n0.922817 0.735225 0.551444 F\n",
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"elements": [
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"formula_full": "Li1 V3 O4 F2",
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"spacegroup": 1
}
]
}