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{
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{
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{
"id": "jvasp-101925",
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{
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{
"id": "jvasp-112132",
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{
"id": "jvasp-112130",
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"structure_string": "Zn1 H16 C10 O4\n1.0\n3.830465 0.155151 0.596362\n1.672586 4.403245 0.175033\n0.700668 -0.136503 14.872215\nZn H C O\n1 16 10 4\ndirect\n0.618993 0.100428 0.169278 Zn\n0.212743 0.865333 0.529066 H\n0.643550 0.355863 0.950651 H\n0.126590 0.219935 0.956499 H\n0.925404 0.347329 0.768510 H\n0.383662 0.259047 0.791483 H\n0.235160 0.359397 0.593978 H\n0.676197 0.290728 0.624710 H\n0.562470 0.392254 0.422320 H\n0.990616 0.338972 0.457714 H\n0.666291 0.827950 0.871826 H\n0.126789 0.742575 0.891626 H\n0.923031 0.839256 0.697429 H\n0.365571 0.771416 0.726648 H\n0.509167 0.913532 0.363248 H\n0.915179 0.878338 0.403711 H\n0.642604 0.808163 0.563395 H\n0.771125 0.587322 0.051035 C\n0.871242 0.434053 0.956550 C\n0.937549 0.634890 0.876907 C\n0.113984 0.453167 0.785087 C\n0.194961 0.653674 0.706724 C\n0.714518 0.515596 0.447850 C\n0.486189 0.684530 0.539605 C\n0.781298 0.741570 0.376693 C\n0.036862 0.607298 0.284869 C\n0.404156 0.475927 0.615273 C\n0.816375 0.420359 0.120587 O\n0.051882 0.788547 0.219632 O\n0.241026 0.316765 0.278552 O\n0.656115 0.882141 0.055945 O\n",
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{
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{
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{
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"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.538693690322581,
"spacegroup": 1
},
{
"id": "jvasp-36744",
"created_at": "2022-09-04T14:37:56.203177Z",
"updated_at": "2022-09-04T14:37:56.203186Z",
"structure_string": "Nb4 Al2 C2\n1.0\n1.570304 -2.719847 0.000000\n1.570304 2.719847 -0.000000\n-0.000000 -0.000000 13.943241\nNb Al C\n4 2 2\ndirect\n0.666666 0.333332 0.089750 Nb\n0.333332 0.666666 0.589750 Nb\n0.333332 0.666666 0.910250 Nb\n0.666666 0.333332 0.410250 Nb\n0.666666 0.333332 0.750000 Al\n0.333332 0.666666 0.250000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Al",
"C"
],
"chemical_system": "Al-C-Nb",
"density": 6.26849257743328,
"density_atomic": 0.06716887062557322,
"volume": 119.10279159813888,
"volume_molar": 8.96567219891172,
"formula_full": "Nb4 Al2 C2",
"formula_reduced": "Nb2AlC",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.539072900000001,
"spacegroup": 194
},
{
"id": "jvasp-103533",
"created_at": "2022-09-04T14:38:40.318633Z",
"updated_at": "2022-09-04T14:38:40.318666Z",
"structure_string": "Mn1 Fe2 N2\n1.0\n2.895591 -0.000042 0.000142\n-1.447501 2.507760 -0.000065\n0.000020 0.000024 6.237555\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000001 0.499999 Mn\n0.666797 0.333370 0.166332 Fe\n0.333201 0.666648 0.833668 Fe\n0.666577 0.333309 0.705144 N\n0.333422 0.666706 0.294856 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 7.135928282500261,
"density_atomic": 0.11039160900529785,
"volume": 45.29329760706761,
"volume_molar": 5.4552522734866455,
"formula_full": "Mn1 Fe2 N2",
"formula_reduced": "Mn(FeN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.540688948275861,
"spacegroup": 164
}
]
}