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{
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"structure_string": "Cd2 Ru1 C6 N6\n1.0\n6.369767 0.000000 0.000000\n-3.184884 5.516381 -0.000000\n-0.000000 -0.000000 6.674365\nCd Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.500121 Cd\n0.333333 0.666667 0.499880 Cd\n0.000000 0.000000 0.000000 Ru\n0.250127 0.000066 0.183222 C\n0.000066 0.749939 0.816778 C\n0.749940 0.749873 0.183222 C\n0.749874 0.999934 0.816778 C\n0.999935 0.250061 0.183222 C\n0.250061 0.250127 0.816778 C\n0.385715 0.385789 0.696121 N\n0.999927 0.385714 0.303880 N\n0.614286 0.614211 0.303880 N\n0.385789 0.000073 0.303880 N\n0.000073 0.614285 0.696121 N\n0.614212 0.999927 0.696121 N\n",
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{
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{
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"structure_string": "Li14 Fe2 O8 F4\n1.0\n-5.347230 0.065616 0.654077\n2.527265 5.042868 -1.653782\n1.023399 0.180008 -9.962955\nLi Fe O F\n14 2 8 4\ndirect\n0.076436 0.022072 0.783651 Li\n0.028185 0.121490 0.250362 Li\n0.448515 0.557199 0.721379 Li\n0.486119 -0.016700 0.402212 Li\n0.002020 0.521473 0.118126 Li\n0.966549 0.196742 0.468055 Li\n0.501220 0.779820 0.933511 Li\n0.524250 0.856494 0.176114 Li\n0.527691 0.347837 0.029105 Li\n0.016479 0.724325 0.574158 Li\n0.982065 0.458104 0.880608 Li\n0.586819 0.157727 0.643807 Li\n0.505442 0.390779 0.244844 Li\n0.007540 0.639770 0.346930 Li\n0.068532 -0.024852 0.031871 Fe\n0.488500 0.540260 0.444008 Fe\n0.785319 0.875689 0.383118 O\n0.213782 0.462527 0.287722 O\n0.281413 0.636837 0.527660 O\n0.223720 0.303748 0.887839 O\n0.173466 0.776241 0.956936 O\n0.668826 0.317522 0.444331 O\n0.305014 0.052300 0.198803 O\n0.723942 0.674867 0.101356 O\n0.799163 0.212581 0.063908 F\n0.188736 0.053491 0.618825 F\n0.747335 0.470702 0.710841 F\n0.672939 0.890974 0.769903 F\n",
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{
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"structure_string": "P4 H32 N8 O14\n1.0\n5.677690 3.255584 -1.497860\n-5.677690 3.255584 1.497860\n0.000789 0.000000 13.618768\nP H N O\n4 32 8 14\ndirect\n0.264262 0.448927 0.651274 P\n0.448927 0.264262 0.848727 P\n0.735737 0.551072 0.348727 P\n0.551072 0.735737 0.151274 P\n0.036921 0.356450 0.358459 H\n0.356450 0.036921 0.141541 H\n0.006043 0.927603 0.618824 H\n0.927603 0.006042 0.881177 H\n0.993956 0.072396 0.381177 H\n0.072396 0.993956 0.118823 H\n0.131848 0.250659 0.474789 H\n0.643549 0.963078 0.858459 H\n0.250659 0.131848 0.025211 H\n0.727292 0.691495 0.623811 H\n0.691495 0.727292 0.876190 H\n0.272707 0.308504 0.376189 H\n0.308504 0.272706 0.123811 H\n0.749340 0.868150 0.974790 H\n0.963078 0.643549 0.641541 H\n0.868151 0.749340 0.525211 H\n0.421514 0.778163 0.449934 H\n0.536076 0.956436 0.612914 H\n0.956437 0.536076 0.887086 H\n0.463923 0.043562 0.387086 H\n0.043562 0.463923 0.112914 H\n0.504893 0.131412 0.673084 H\n0.131412 0.504893 0.826916 H\n0.778163 0.421514 0.050066 H\n0.495106 0.868587 0.326916 H\n0.868587 0.495106 0.173084 H\n0.778713 0.221746 0.650143 H\n0.221746 0.778712 0.849857 H\n0.221286 0.778253 0.349857 H\n0.778253 0.221286 0.150143 H\n0.578485 0.221836 0.550067 H\n0.221836 0.578484 0.949934 H\n0.107976 0.249012 0.395625 N\n0.750987 0.892023 0.895625 N\n0.249012 0.107976 0.104375 N\n0.892023 0.750987 0.604375 N\n0.401187 0.866881 0.378542 N\n0.133118 0.598812 0.878542 N\n0.598812 0.133117 0.621458 N\n0.866881 0.401187 0.121458 N\n0.446995 0.067453 0.808383 O\n0.067453 0.446995 0.691617 O\n0.323881 0.587635 0.083337 O\n0.587635 0.323880 0.416663 O\n0.676118 0.412363 0.916664 O\n0.412364 0.676118 0.583337 O\n0.774234 0.821963 0.104484 O\n0.225765 0.178036 0.895516 O\n0.178036 0.225765 0.604484 O\n0.537403 0.537403 0.250000 O\n0.462596 0.462596 0.750000 O\n0.932546 0.553003 0.308383 O\n0.821963 0.774234 0.395516 O\n0.553003 0.932546 0.191617 O\n",
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{
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"created_at": "2022-09-04T14:35:59.738519Z",
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"structure_string": "Ba3 Nb2 Co1 O9\n1.0\n5.822160 -0.000261 0.000411\n-2.910869 5.042230 0.002516\n-0.000801 -0.003887 7.150658\nBa Nb Co O\n3 2 1 9\ndirect\n0.666663 0.333332 0.335757 Ba\n-0.000000 0.000001 0.000000 Ba\n0.333336 0.666669 0.664243 Ba\n0.333335 0.666676 0.178605 Nb\n0.666665 0.333324 0.821396 Nb\n-0.000000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 O\n0.169684 0.339381 0.328294 O\n0.830317 0.660618 0.671706 O\n-0.000000 0.499999 0.000000 O\n0.169693 0.830341 0.328264 O\n0.339342 0.169647 0.671721 O\n0.830308 0.169658 0.671737 O\n0.660658 0.830352 0.328279 O\n0.500000 0.000000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:55.556054Z",
"updated_at": "2022-09-04T14:35:55.556082Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n6.301453 0.000448 0.000000\n-0.000188 5.561005 0.000000\n0.000000 0.000000 4.346521\nLi H I O\n2 4 2 2\ndirect\n0.253160 0.746941 0.500000 Li\n0.753168 0.746503 0.500000 Li\n0.003440 0.400757 0.320892 H\n0.003440 0.400757 0.679108 H\n0.503319 0.092622 0.320884 H\n0.503319 0.092622 0.679116 H\n0.003237 0.005899 0.000000 I\n0.503268 0.487513 0.000000 I\n0.003370 0.511687 0.500000 O\n0.503274 0.981703 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:35:54.433091Z",
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"structure_string": "Sr1 Y1 Co1 O4\n1.0\n3.568228 -0.019502 -5.512455\n-0.327701 3.553202 -5.512455\n0.017884 0.019502 6.566512\nSr Y Co O\n1 1 1 4\ndirect\n0.643352 0.643352 0.000001 Sr\n0.363264 0.363264 0.000001 Y\n0.007210 0.007210 0.000000 Co\n0.840752 0.840752 0.000002 O\n0.174090 0.174089 0.000000 O\n0.985668 0.485668 0.500001 O\n0.485668 0.985667 0.500000 O\n",
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{
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"structure_string": "Sr2 H12 C8 O14\n1.0\n6.565979 3.185444 -0.944718\n-6.565979 3.185444 0.944718\n0.011571 0.000000 8.426977\nSr H C O\n2 12 8 14\ndirect\n0.986544 0.986544 0.750000 Sr\n0.013455 0.013455 0.250000 Sr\n0.449797 0.538810 0.677895 H\n0.538810 0.449797 0.822105 H\n0.550202 0.461189 0.322105 H\n0.461189 0.550202 0.177895 H\n0.135719 0.412888 0.478920 H\n0.412888 0.135719 0.021080 H\n0.587111 0.864279 0.978920 H\n0.110910 0.492531 0.638212 H\n0.492531 0.110910 0.861789 H\n0.889088 0.507467 0.361789 H\n0.507467 0.889088 0.138212 H\n0.864279 0.587111 0.521081 H\n0.551010 0.013191 0.621455 C\n0.448989 0.986808 0.378545 C\n0.986808 0.448989 0.121455 C\n0.013190 0.551010 0.878545 C\n0.386724 0.033765 0.518469 C\n0.033765 0.386724 0.981532 C\n0.613275 0.966234 0.481532 C\n0.966234 0.613275 0.018468 C\n0.969700 0.378761 0.267915 O\n0.378761 0.969700 0.232085 O\n0.246051 0.072965 0.533740 O\n0.072965 0.246051 0.966260 O\n0.753948 0.927034 0.466260 O\n0.927034 0.753948 0.033740 O\n0.410699 0.410699 0.250000 O\n0.589300 0.589300 0.750000 O\n0.405207 0.156978 0.903380 O\n0.156978 0.405207 0.596620 O\n0.594792 0.843021 0.096620 O\n0.843021 0.594792 0.403380 O\n0.621238 0.030299 0.767915 O\n0.030299 0.621238 0.732085 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
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{
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"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
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"structure_string": "Li2 Fe2 Sn2 O8\n1.0\n6.291579 0.000000 0.000000\n3.145788 5.144226 0.128103\n3.145788 1.835518 4.807321\nLi Fe Sn O\n2 2 2 8\ndirect\n0.126481 0.123520 0.123519 Li\n0.873520 0.876482 0.876480 Li\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.000000 0.500001 0.500000 Sn\n0.500000 0.500001 0.500000 Sn\n0.280086 0.256516 0.256515 O\n0.268737 0.238830 0.723696 O\n0.268737 0.723697 0.238829 O\n0.706885 0.256516 0.256515 O\n0.293115 0.743486 0.743484 O\n0.731264 0.761172 0.276303 O\n0.731264 0.276304 0.761170 O\n0.719914 0.743486 0.743484 O\n",
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"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 5.290363737176887,
"density_atomic": 0.09084359256421401,
"volume": 154.11103419433695,
"volume_molar": 6.629131004196216,
"formula_full": "Li2 Fe2 Sn2 O8",
"formula_reduced": "LiFeSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0663816,
"spacegroup": 74
},
{
"id": "jvasp-91854",
"created_at": "2022-09-04T14:36:06.333079Z",
"updated_at": "2022-09-04T14:36:06.333104Z",
"structure_string": "Co1 Cu2 Sn1 S4\n1.0\n4.951068 0.000061 -2.214575\n-0.990477 4.850984 -2.214575\n-0.035154 -0.043059 6.563313\nCo Cu Sn S\n1 2 1 4\ndirect\n0.000008 0.000008 0.000009 Co\n0.749996 0.250000 0.500003 Cu\n0.250000 0.749995 0.500005 Cu\n0.500002 0.500001 -0.000007 Sn\n0.640675 0.097065 0.737747 S\n0.902933 0.902931 0.262248 S\n0.097067 0.640674 0.737748 S\n0.359320 0.359320 0.262238 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Sn",
"S"
],
"chemical_system": "Co-Cu-S-Sn",
"density": 4.588687054424423,
"density_atomic": 0.051055937200196015,
"volume": 156.6908853054858,
"volume_molar": 11.79518208898314,
"formula_full": "Co1 Cu2 Sn1 S4",
"formula_reduced": "CoCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.4739129375,
"spacegroup": 121
}
]
}