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"structure_string": "P4 H24 N12 O4\n1.0\n8.240381 0.000000 -0.696598\n0.000000 8.621192 0.000000\n-0.029144 0.000000 5.376747\nP H N O\n4 24 12 4\ndirect\n0.250374 0.470820 0.670122 P\n0.749626 0.970820 0.829879 P\n0.749626 0.529180 0.329879 P\n0.250374 0.029180 0.170121 P\n0.230470 0.946864 0.580049 H\n0.769531 0.446864 0.919951 H\n0.769530 0.053136 0.419951 H\n0.230470 0.553136 0.080049 H\n0.251540 0.793412 0.383490 H\n0.748460 0.293412 0.116510 H\n0.251540 0.706588 0.883490 H\n0.519799 0.102490 0.177873 H\n0.480201 0.602490 0.322127 H\n0.480201 0.897510 0.822128 H\n0.519799 0.397510 0.677873 H\n0.748460 0.206588 0.616511 H\n0.585556 0.714363 0.127902 H\n0.414444 0.214363 0.372098 H\n0.095577 0.259892 0.548879 H\n0.904424 0.759891 0.951122 H\n0.904423 0.740108 0.451122 H\n0.985010 0.394501 0.686772 H\n0.095577 0.240108 0.048878 H\n0.014990 0.605498 0.313228 H\n0.985010 0.105499 0.186772 H\n0.414444 0.285637 0.872098 H\n0.585557 0.785637 0.627902 H\n0.014990 0.894501 0.813228 H\n0.221398 0.908407 0.398136 N\n0.408531 0.148503 0.211123 N\n0.778602 0.408407 0.101864 N\n0.778603 0.091593 0.601864 N\n0.221398 0.591592 0.898136 N\n0.591469 0.648503 0.288877 N\n0.901597 0.846662 0.818804 N\n0.408531 0.351497 0.711123 N\n0.098403 0.153338 0.181196 N\n0.901597 0.653337 0.318804 N\n0.098403 0.346662 0.681196 N\n0.591469 0.851497 0.788877 N\n0.735377 0.437092 0.567271 O\n0.264623 0.562908 0.432729 O\n0.735377 0.062908 0.067271 O\n0.264623 0.937092 0.932729 O\n",
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"structure_string": "Al4 Fe4 O12\n1.0\n4.852496 -0.000497 -0.000833\n0.000454 4.926671 -0.001774\n0.001159 0.002623 7.258385\nAl Fe O\n4 4 12\ndirect\n0.005165 0.040011 0.749893 Al\n0.505173 0.459996 0.249897 Al\n0.494827 0.540002 0.750104 Al\n0.994835 0.959988 0.250109 Al\n-0.000000 0.500000 0.500001 Fe\n0.500001 -0.000001 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.360146 0.897058 0.749973 O\n0.860145 0.602940 0.249972 O\n0.333057 0.670327 0.075010 O\n0.833011 0.829644 0.924792 O\n0.166935 0.170323 0.424997 O\n0.833066 0.829676 0.575004 O\n0.666943 0.329671 0.924991 O\n0.166989 0.170355 0.075209 O\n0.639854 0.102941 0.250029 O\n0.333009 0.670357 0.424795 O\n0.666991 0.329642 0.575206 O\n0.139855 0.397059 0.750030 O\n",
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{
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"created_at": "2022-09-04T14:36:50.006557Z",
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"structure_string": "Sn1 H26 C14 O4\n1.0\n5.142142 0.020366 -0.490763\n-0.205533 6.626579 -1.861579\n-0.216497 -0.187957 11.524075\nSn H C O\n1 26 14 4\ndirect\n0.455383 0.591615 0.881420 Sn\n0.867542 0.734050 0.514291 H\n0.349043 0.543545 0.640909 H\n0.259070 0.794294 0.724662 H\n0.478252 0.636053 0.121095 H\n0.143932 0.604021 0.052130 H\n0.824783 0.855636 0.398079 H\n0.054127 0.575331 0.712905 H\n0.727237 0.178562 0.560324 H\n0.049519 0.098727 0.580542 H\n0.002581 0.062309 0.767277 H\n0.712916 0.907148 0.711279 H\n0.695657 0.039072 0.252946 H\n0.345029 0.385857 0.036981 H\n0.410370 0.288167 0.393170 H\n0.957108 0.168171 0.359678 H\n0.410157 0.840970 0.565723 H\n0.368126 0.930442 0.437414 H\n0.832467 0.489613 0.294671 H\n0.117630 0.984566 0.162509 H\n0.559358 0.349292 0.205708 H\n0.045808 0.126060 0.987463 H\n0.794809 0.282015 0.054426 H\n0.315807 0.604480 0.299688 H\n0.173025 0.577092 0.425061 H\n0.664292 0.451416 0.483631 H\n0.178442 0.247915 0.201496 H\n0.467928 0.814568 0.473798 C\n0.534525 0.420762 0.397011 C\n0.694336 0.364049 0.288716 C\n0.892205 0.138335 0.047148 C\n0.021955 0.130410 0.173292 C\n0.361032 0.602855 0.395155 C\n0.839824 0.166517 0.273159 C\n0.699029 0.964535 0.990413 C\n0.844858 0.057639 0.582411 C\n0.762615 0.855655 0.486390 C\n0.651028 0.223186 0.774758 C\n0.254145 0.632825 0.718239 C\n0.341404 0.547749 0.044512 C\n0.810825 0.049948 0.713939 C\n0.774510 0.397613 0.826628 O\n0.796777 0.789826 0.938927 O\n0.456779 0.977497 0.992484 O\n0.407239 0.210874 0.772819 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.6045755375155535,
"density_atomic": 0.11532107898863463,
"volume": 390.21487133705136,
"volume_molar": 5.222064181860027,
"formula_full": "Sn1 H26 C14 O4",
"formula_reduced": "SnH26(C7O2)2",
"formula_anonymous": "AB4C14D26",
"energy_above_hull": 4.660873015555556,
"spacegroup": 1
},
{
"id": "jvasp-103940",
"created_at": "2022-09-04T14:36:51.748268Z",
"updated_at": "2022-09-04T14:36:51.748278Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 2.4195775284073955,
"density_atomic": 0.11532227601042808,
"volume": 173.42703154932087,
"volume_molar": 5.2220099778948565,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.710164305,
"spacegroup": 9
},
{
"id": "jvasp-47769",
"created_at": "2022-09-04T14:35:53.248835Z",
"updated_at": "2022-09-04T14:35:53.248863Z",
"structure_string": "Li4 Fe5 O10\n1.0\n4.913303 -0.021832 0.029132\n0.885713 4.908905 -0.017658\n2.433412 2.035554 6.829889\nLi Fe O\n4 5 10\ndirect\n0.226558 0.497139 0.565721 Li\n0.502477 0.013472 0.494018 Li\n0.602632 0.509636 0.785905 Li\n0.788551 0.500056 0.407798 Li\n0.111718 0.995628 0.307402 Fe\n-0.007027 0.508833 0.010357 Fe\n0.689114 -0.002164 0.106974 Fe\n0.301372 0.997604 0.897975 Fe\n0.898053 0.001197 0.692896 Fe\n0.651915 0.777820 0.940347 O\n0.776250 0.223911 0.241437 O\n0.551519 0.224828 0.667115 O\n0.452498 0.780219 0.336481 O\n0.040390 0.783206 0.146035 O\n0.344313 0.222385 0.052299 O\n0.123766 0.222159 0.460546 O\n0.874318 0.770633 0.543746 O\n0.233670 0.763978 0.759263 O\n0.948089 0.219670 0.858604 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.706966121695204,
"density_atomic": 0.11533058770805706,
"volume": 164.7438062840345,
"volume_molar": 5.2216336356875175,
"formula_full": "Li4 Fe5 O10",
"formula_reduced": "Li4(FeO2)5",
"formula_anonymous": "A4B5C10",
"energy_above_hull": 2.834623289473684,
"spacegroup": 1
}
]
}