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{
"id": "jvasp-50828",
"created_at": "2022-09-04T14:37:13.804074Z",
"updated_at": "2022-09-04T14:37:13.804099Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.718871 3.584874\n5.993633 0.000000 3.584874\n5.993633 5.718871 0.000000\nCa Cl O\n2 4 12\ndirect\n0.997201 0.997200 0.002799 Ca\n0.247201 0.247201 0.252799 Ca\n0.597419 0.024542 0.514177 Cl\n0.386137 0.735823 0.225458 Cl\n0.735823 0.386137 0.652581 Cl\n0.024542 0.597419 0.863863 Cl\n0.148199 0.389791 0.851077 O\n0.639067 0.398922 0.860209 O\n0.269840 0.971908 0.137266 O\n0.818332 0.644342 0.426988 O\n0.644342 0.818332 0.110337 O\n0.389791 0.148198 0.610933 O\n0.398923 0.639066 0.101802 O\n0.139664 0.823011 0.605657 O\n0.823012 0.139663 0.431667 O\n0.629015 0.112734 0.278091 O\n0.971908 0.269840 0.620985 O\n0.112734 0.629015 0.980159 O\n",
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"formula_full": "Ca2 Cl4 O12",
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{
"id": "jvasp-92888",
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"updated_at": "2022-09-04T14:36:12.504851Z",
"structure_string": "Mg6 Nb1 C1\n1.0\n6.622400 0.630500 0.000000\n-2.765193 4.789640 0.000000\n0.000000 0.000000 4.449128\nMg Nb C\n6 1 1\ndirect\n0.607919 0.301315 0.250000 Mg\n0.607894 0.806615 0.250000 Mg\n0.321935 0.156131 0.750000 Mg\n0.321941 0.665789 0.750000 Mg\n0.829865 0.164913 0.750000 Mg\n0.894197 0.697079 0.750000 Mg\n0.120647 0.310337 0.250000 Nb\n0.295602 0.897824 0.250000 C\n",
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],
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"volume": 148.87835006186617,
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"formula_full": "Mg6 Nb1 C1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-3972",
"created_at": "2022-09-04T14:36:53.319544Z",
"updated_at": "2022-09-04T14:36:53.319563Z",
"structure_string": "Pd1 S2 Cl6\n1.0\n4.393363 -0.102256 -0.072886\n-0.370506 6.624165 -0.030336\n-1.074835 -2.029181 7.858940\nPd S Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.316610 0.245978 0.218698 S\n0.683389 0.754021 0.781301 S\n0.735836 0.804610 0.550267 Cl\n0.313791 0.140285 0.837927 Cl\n0.686208 0.859714 0.162072 Cl\n0.084297 0.504336 0.220308 Cl\n0.915703 0.495663 0.779691 Cl\n0.264164 0.195389 0.449732 Cl\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.796659584807342,
"density_atomic": 0.039548540225116224,
"volume": 227.56845003053587,
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"formula_full": "Pd1 S2 Cl6",
"formula_reduced": "Pd(SCl3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 2
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{
"id": "jvasp-44371",
"created_at": "2022-09-04T14:38:03.573374Z",
"updated_at": "2022-09-04T14:38:03.573396Z",
"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09078761200400695,
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"volume_molar": 6.633218593451065,
"formula_full": "Li4 Mn2 B2 P2 O14",
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{
"id": "jvasp-95650",
"created_at": "2022-09-04T14:36:34.012400Z",
"updated_at": "2022-09-04T14:36:34.012429Z",
"structure_string": "Na8 Cr2 O8\n1.0\n5.629780 -0.012777 0.895862\n1.850528 5.072158 1.837582\n0.014039 0.012634 8.647393\nNa Cr O\n8 2 8\ndirect\n0.759662 0.051160 0.396934 Na\n0.734659 0.606018 0.181461 Na\n0.240338 0.948839 0.603065 Na\n0.265935 0.521508 0.432281 Na\n0.753215 0.241372 0.986959 Na\n0.246786 0.758627 0.013040 Na\n0.265342 0.393981 0.818539 Na\n0.734066 0.478491 0.567718 Na\n0.720129 0.844250 0.756502 Cr\n0.279872 0.155749 0.243497 Cr\n0.525615 0.162741 0.638429 O\n0.848028 0.850840 0.928244 O\n0.474386 0.837258 0.361570 O\n0.471137 0.363674 0.196957 O\n0.528864 0.636325 0.803042 O\n0.972835 0.703460 0.622922 O\n0.027165 0.296539 0.377077 O\n0.151973 0.149159 0.071755 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-Na-O",
"density": 2.7965374444484707,
"density_atomic": 0.07288687428522751,
"volume": 246.9580452793293,
"volume_molar": 8.262311724925414,
"formula_full": "Na8 Cr2 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 2
},
{
"id": "jvasp-113021",
"created_at": "2022-09-04T14:38:46.219355Z",
"updated_at": "2022-09-04T14:38:46.219373Z",
"structure_string": "La2 N2 Cl8 O8\n1.0\n4.067722 -0.000000 0.000000\n0.000000 8.350717 0.000000\n-0.000000 -0.000000 12.542760\nLa N Cl O\n2 2 8 8\ndirect\n0.511064 0.000000 0.500000 La\n0.488936 0.500000 -0.000000 La\n-0.048238 0.000000 0.000000 N\n0.048238 0.500000 0.500000 N\n0.794634 0.614537 0.209760 Cl\n0.794634 0.385463 0.790240 Cl\n0.205365 0.114537 0.290240 Cl\n0.205365 0.885463 0.709760 Cl\n0.456639 0.307146 0.596694 Cl\n0.543361 0.807146 0.903306 Cl\n0.543361 0.192854 0.096694 Cl\n0.456639 0.692854 0.403306 Cl\n0.037112 0.079362 0.927848 O\n-0.005920 0.568288 0.094028 O\n-0.005920 0.431713 0.905972 O\n0.005920 0.931713 0.594028 O\n0.005920 0.068287 0.405972 O\n0.962888 0.420638 0.427848 O\n0.962888 0.579363 0.572152 O\n0.037112 0.920638 0.072152 O\n",
"nsites": 20,
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "Cl-La-N-O",
"density": 2.7962029162036237,
"density_atomic": 0.04694202852734572,
"volume": 426.0574292896003,
"volume_molar": 12.828889055128599,
"formula_full": "La2 N2 Cl8 O8",
"formula_reduced": "LaN(ClO)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 18
},
{
"id": "jvasp-12880",
"created_at": "2022-09-04T14:36:54.994997Z",
"updated_at": "2022-09-04T14:36:54.995015Z",
"structure_string": "Na2 Sb2 Cl12\n1.0\n6.280683 -0.000000 0.000000\n0.000000 6.280683 0.000000\n0.000000 0.000000 10.763956\nNa Sb Cl\n2 2 12\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.000000 Sb\n0.778357 0.183827 0.000000 Cl\n0.816173 0.778357 0.500000 Cl\n0.183827 0.221642 0.500000 Cl\n0.221642 0.816173 0.000000 Cl\n0.227643 0.346917 0.158332 Cl\n0.653082 0.227643 0.658332 Cl\n0.346917 0.772356 0.658332 Cl\n0.772356 0.653082 0.158332 Cl\n0.772356 0.653082 0.841668 Cl\n0.346917 0.772356 0.341668 Cl\n0.653082 0.227643 0.341668 Cl\n0.227643 0.346917 0.841668 Cl\n",
"nsites": 16,
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],
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"density": 2.7959559263086375,
"density_atomic": 0.03768203256303495,
"volume": 424.6055457129339,
"volume_molar": 15.98146477349939,
"formula_full": "Na2 Sb2 Cl12",
"formula_reduced": "NaSbCl6",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"density_atomic": 0.09608848878823696,
"volume": 270.5839203830094,
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"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
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{
"id": "jvasp-41089",
"created_at": "2022-09-04T14:38:15.615591Z",
"updated_at": "2022-09-04T14:38:15.615603Z",
"structure_string": "Li1 Mg2 Zn1\n1.0\n0.000000 3.299482 3.299482\n3.299482 0.000000 3.299482\n3.299482 3.299482 0.000000\nLi Mg Zn\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Mg\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "jvasp-58352",
"created_at": "2022-09-04T14:37:49.871772Z",
"updated_at": "2022-09-04T14:37:49.871792Z",
"structure_string": "Mg3 Al9 Fe1 Si5\n1.0\n3.330756 -5.769039 0.000000\n3.330756 5.769039 0.000000\n0.000000 0.000000 7.913258\nMg Al Fe Si\n3 9 1 5\ndirect\n0.000000 0.584628 0.500000 Mg\n0.584628 0.000000 0.500000 Mg\n0.415373 0.415373 0.500000 Mg\n0.750002 0.750002 0.777422 Al\n0.750002 0.750002 0.222578 Al\n0.249999 0.000000 0.777422 Al\n0.249999 0.000000 0.222578 Al\n0.000000 0.249999 0.777422 Al\n0.000000 0.249999 0.222578 Al\n0.625764 0.000000 0.000000 Al\n0.374237 0.374237 0.000000 Al\n0.000000 0.625764 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.333334 0.666668 0.240958 Si\n0.666668 0.333334 0.759042 Si\n0.666668 0.333334 0.240958 Si\n0.000000 0.000000 0.500000 Si\n0.333334 0.666668 0.759042 Si\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.05918898467353893,
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"formula_full": "Mg3 Al9 Fe1 Si5",
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"formula_anonymous": "AB3C5D9",
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},
{
"id": "jvasp-12118",
"created_at": "2022-09-04T14:36:03.197323Z",
"updated_at": "2022-09-04T14:36:03.197357Z",
"structure_string": "Li1 Ni1 P2 S6\n1.0\n5.638314 -0.000000 1.552463\n2.819157 5.101132 0.776232\n0.113611 -0.000000 6.639160\nLi Ni P S\n1 1 2 6\ndirect\n0.666808 0.666383 -0.000000 Li\n0.334756 0.330488 -0.000000 Ni\n0.058570 0.998633 0.828519 P\n0.942797 0.998633 0.171480 P\n0.407292 0.649603 0.751166 S\n0.105984 0.327366 0.759443 S\n0.566649 0.327366 0.240557 S\n0.943104 0.649603 0.248833 S\n0.244691 0.025962 0.247546 S\n0.729346 0.025962 0.752454 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7956520910987743,
"density_atomic": 0.052616523987283524,
"volume": 190.05436395640317,
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"formula_full": "Li1 Ni1 P2 S6",
"formula_reduced": "LiNi(PS3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-97570",
"created_at": "2022-09-04T14:35:41.817668Z",
"updated_at": "2022-09-04T14:35:41.817694Z",
"structure_string": "Na4 Cr4 O14\n1.0\n6.909867 0.128626 -2.570461\n-1.940409 4.803607 4.676295\n2.002915 -4.798810 4.609378\nNa Cr O\n4 4 14\ndirect\n0.676975 0.940049 0.622931 Na\n0.323025 0.059951 0.377068 Na\n0.250618 0.365075 0.841270 Na\n0.749382 0.634925 0.158729 Na\n0.199966 0.825188 0.869609 Cr\n0.800035 0.174813 0.130390 Cr\n0.760855 0.507748 0.656134 Cr\n0.239145 0.492253 0.343865 Cr\n0.208898 0.323806 0.503013 O\n0.791102 0.676195 0.496986 O\n0.374909 0.456240 0.169057 O\n0.625092 0.543760 0.830942 O\n0.353422 0.746678 0.441905 O\n0.646578 0.253323 0.558094 O\n0.236798 0.021472 0.741211 O\n0.122826 0.865572 0.086339 O\n0.763203 0.978528 0.258788 O\n0.003591 0.568699 0.753843 O\n0.596887 0.208229 0.122750 O\n0.403113 0.791771 0.877249 O\n0.877174 0.134429 0.913660 O\n-0.003592 0.431301 0.246156 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 311.2086044770109,
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"formula_full": "Na4 Cr4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 2
}
]
}