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{
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{
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"updated_at": "2022-09-04T14:37:02.332561Z",
"structure_string": "Nd6 Sb2 O14\n1.0\n5.490128 3.789926 0.000000\n-5.490128 3.789926 0.000000\n0.000000 -0.000000 7.710030\nNd Sb O\n6 2 14\ndirect\n0.066618 0.520195 0.250000 Nd\n0.479806 0.933383 0.750000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.520195 0.066618 0.250000 Nd\n0.933383 0.479806 0.750000 Nd\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.813734 0.560539 0.464839 O\n0.439462 0.186267 0.535161 O\n0.813734 0.560539 0.035161 O\n0.439462 0.186267 0.964838 O\n0.416231 0.416231 0.250000 O\n0.583770 0.583770 0.750000 O\n0.186267 0.439462 0.535161 O\n0.560539 0.813734 0.464839 O\n0.560539 0.813734 0.035161 O\n0.847173 0.110642 0.750000 O\n0.152828 0.889359 0.250000 O\n0.110642 0.847173 0.750000 O\n0.186267 0.439462 0.964838 O\n0.889359 0.152828 0.250000 O\n",
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{
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"structure_string": "Sm6 Nb2 O14\n1.0\n5.383605 3.849147 0.000000\n-5.383605 3.849147 0.000000\n0.000000 0.000000 7.631358\nSm Nb O\n6 2 14\ndirect\n0.001237 0.462706 0.489994 Sm\n0.537295 0.998764 0.510006 Sm\n0.466746 0.466746 0.750000 Sm\n0.533255 0.533255 0.250000 Sm\n0.998764 0.537295 0.989994 Sm\n0.462706 0.001237 0.010006 Sm\n0.001857 0.001857 0.250000 Nb\n0.998144 0.998144 0.750000 Nb\n0.304632 0.050871 0.294282 O\n0.949130 0.695369 0.705718 O\n0.629450 0.370551 0.000000 O\n0.917955 0.673422 0.272364 O\n0.326579 0.082046 0.727636 O\n0.082046 0.326579 0.772364 O\n0.050871 0.304632 0.205718 O\n0.370551 0.629450 0.500000 O\n0.695369 0.949130 0.794282 O\n0.637511 0.362490 0.500000 O\n0.362490 0.637511 0.000000 O\n0.066671 0.933330 0.000000 O\n0.673422 0.917955 0.227636 O\n0.933330 0.066671 0.500000 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
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{
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"created_at": "2022-09-04T14:36:56.138314Z",
"updated_at": "2022-09-04T14:36:56.138325Z",
"structure_string": "Sn6 F16\n1.0\n0.000000 5.162632 -0.038388\n5.358932 0.000000 0.000000\n0.000000 -4.977041 -12.461123\nSn F\n6 16\ndirect\n0.350924 0.450586 0.833806 Sn\n0.649075 0.950586 0.666194 Sn\n0.649075 0.549414 0.166194 Sn\n0.350924 0.049414 0.333806 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.781532 0.317409 0.948685 F\n0.218467 0.817408 0.551315 F\n0.218467 0.682591 0.051315 F\n0.781532 0.182591 0.448685 F\n-0.012617 0.460934 0.647416 F\n0.012617 0.960934 0.852584 F\n0.012617 0.539066 0.352584 F\n0.352651 0.305824 0.539898 F\n0.647349 0.805824 0.960102 F\n0.352651 0.194176 0.039898 F\n0.413931 0.393836 0.254363 F\n0.586068 0.893836 0.245637 F\n0.586068 0.606163 0.745636 F\n0.413931 0.106163 0.754363 F\n-0.012617 0.039066 0.147416 F\n0.647349 0.694175 0.460102 F\n",
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{
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"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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{
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"structure_string": "Pr4 Sn4 O14\n1.0\n6.578420 -0.000000 3.798053\n2.192807 6.202194 3.798053\n-0.000000 -0.000000 7.596105\nPr Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Pr\n0.000000 0.500000 0.499999 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.083055 0.666945 0.083054 O\n0.666946 0.083054 0.666945 O\n0.666946 0.083054 0.083054 O\n0.625000 0.625000 0.624999 O\n0.916946 0.333054 0.333053 O\n0.333055 0.916945 0.333053 O\n0.333054 0.333054 0.916945 O\n0.916946 0.916945 0.333053 O\n0.916946 0.333054 0.916945 O\n0.083055 0.666945 0.666945 O\n0.333055 0.916945 0.916945 O\n0.375000 0.375000 0.374999 O\n0.666946 0.666945 0.083054 O\n0.083054 0.083054 0.666945 O\n",
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{
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"structure_string": "Rb8 Pb2 Br12\n1.0\n9.398569 0.014615 0.073483\n0.073025 9.398297 0.073483\n0.014706 0.014615 9.398845\nRb Pb Br\n8 2 12\ndirect\n0.633285 0.866717 0.250000 Rb\n0.250001 0.633285 0.866716 Rb\n0.866716 0.250001 0.633284 Rb\n0.366716 0.133285 0.750000 Rb\n0.750000 0.366716 0.133284 Rb\n0.133285 0.750000 0.366716 Rb\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500001 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.940809 0.072770 0.308498 Br\n0.572770 0.440809 0.808498 Br\n0.191502 0.427231 0.559192 Br\n0.559192 0.191503 0.427230 Br\n0.427231 0.559192 0.191502 Br\n0.927231 0.691503 0.059191 Br\n0.059192 0.927231 0.691502 Br\n0.691502 0.059193 0.927231 Br\n0.808499 0.572771 0.440808 Br\n0.440809 0.808499 0.572770 Br\n0.308499 0.940809 0.072769 Br\n0.072770 0.308499 0.940809 Br\n",
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{
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"structure_string": "Zr1 H10 C7 O4\n1.0\n4.535444 0.119088 -0.354564\n1.704864 4.663976 0.107826\n-1.068404 0.242907 9.141648\nZr H C O\n1 10 7 4\ndirect\n0.673062 0.168122 0.808054 Zr\n-0.289670 0.911592 0.338139 H\n0.169803 0.766454 0.525147 H\n0.241710 0.395157 0.504729 H\n0.619579 0.561385 0.164726 H\n0.553182 0.689248 0.419876 H\n0.088161 0.684332 0.149987 H\n0.326020 0.429603 0.298339 H\n0.333228 0.789375 0.857142 H\n0.523925 0.170173 0.114171 H\n0.860286 0.265006 0.298699 H\n-0.028789 0.574523 0.667012 C\n0.054634 0.605841 0.516331 C\n0.127102 0.121593 -0.012382 C\n0.768379 0.687955 0.382509 C\n0.829929 0.484487 0.257067 C\n0.128891 0.467836 0.201467 C\n0.259846 0.242653 0.098666 C\n0.877773 0.340123 0.678381 O\n0.261304 0.523546 0.780047 O\n0.729247 0.826910 0.694193 O\n0.384075 0.948365 0.912190 O\n",
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"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919214 0.065601\n8.482486 0.000000 0.000000\n0.000000 -2.399072 -6.735120\nLi In P O\n2 2 4 14\ndirect\n0.811462 0.390055 0.332475 Li\n0.188538 0.890055 0.667525 Li\n0.221461 0.248634 0.735228 In\n0.778539 0.748634 0.264772 In\n0.593117 0.068033 0.468124 P\n0.406882 0.568033 0.531876 P\n0.811932 0.460682 0.926533 P\n0.188068 0.960682 0.073467 P\n0.650234 0.305734 0.920249 O\n0.349766 0.805734 0.079751 O\n0.131777 0.041877 0.872577 O\n0.868222 0.541877 0.127423 O\n0.087816 0.437153 0.879957 O\n0.912184 0.937153 0.120043 O\n0.233640 0.414311 0.505921 O\n0.394245 0.083917 0.235152 O\n0.766360 0.914311 0.494079 O\n0.608656 0.564269 0.410558 O\n0.213908 0.715037 0.495045 O\n0.786092 0.215037 0.504955 O\n0.605755 0.583918 0.764848 O\n0.391343 0.064269 0.589442 O\n",
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"created_at": "2022-09-04T14:37:01.544487Z",
"updated_at": "2022-09-04T14:37:01.544503Z",
"structure_string": "Mg2 C8 N12\n1.0\n5.953985 0.000000 0.000000\n0.000000 7.095848 0.000000\n0.000000 0.000000 7.555913\nMg C N\n2 8 12\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.733918 0.145497 0.651662 C\n0.233917 0.354503 0.848337 C\n0.733918 0.145497 0.348338 C\n0.233917 0.354503 0.151662 C\n0.766084 0.645497 0.151662 C\n0.266083 0.854503 0.348338 C\n0.266083 0.854503 0.651662 C\n0.766084 0.645497 0.848337 C\n0.785058 0.094649 0.793413 N\n0.285058 0.405352 0.706586 N\n0.714943 0.594649 0.706586 N\n0.214942 0.905352 0.793413 N\n0.214942 0.905352 0.206587 N\n0.833051 0.713680 0.000000 N\n0.285058 0.405352 0.293413 N\n0.785058 0.094649 0.206587 N\n0.333050 0.786321 0.500000 N\n0.666951 0.213679 0.500000 N\n0.714943 0.594649 0.293413 N\n0.166950 0.286321 0.000000 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"C",
"N"
],
"chemical_system": "C-Mg-N",
"density": 1.626984928577334,
"density_atomic": 0.06891657597414719,
"volume": 319.2265385943275,
"volume_molar": 8.738305226102787,
"formula_full": "Mg2 C8 N12",
"formula_reduced": "Mg(C2N3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.961610777272727,
"spacegroup": 58
}
]
}