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{
"id": "mp-1094650",
"created_at": "2022-09-04T14:39:41.490120Z",
"structure_string": "Mg3 Ga3\n1.0\n1.602909 5.312847 0.000000\n-1.602909 5.312847 0.000000\n0.000000 2.335167 7.029258\nMg Ga\n3 3\ndirect\n0.024895 0.024895 0.987830 Mg\n0.373679 0.373679 0.733329 Mg\n0.329403 0.329403 0.336529 Mg\n0.657577 0.657577 0.646859 Ga\n0.049212 0.049212 0.382508 Ga\n0.731901 0.731901 0.079612 Ga\n",
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{
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"volume": 757.0918660046923,
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"formula_full": "Na4 B8 O34",
"formula_reduced": "Na2B4O17",
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"energy": -273.68386761,
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"spacegroup": 15
},
{
"id": "mp-1172913",
"created_at": "2022-09-04T14:39:41.450046Z",
"structure_string": "Lu1 Mn6 Sn6\n1.0\n23.209645 -0.000000 -0.000000\n-11.604823 20.100142 -0.000000\n-0.000000 0.000000 36.867203\nLu Mn Sn\n1 6 6\ndirect\n0.000000 -0.000000 0.000000 Lu\n0.500000 -0.000000 0.127991 Mn\n0.000000 0.500000 0.872009 Mn\n0.500000 -0.000000 0.872009 Mn\n0.500000 0.500000 0.872009 Mn\n0.500000 0.500000 0.127991 Mn\n0.000000 0.500000 0.127991 Mn\n0.000000 -0.000000 0.917947 Sn\n0.000000 -0.000000 0.082053 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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"Sn"
],
"chemical_system": "Lu-Mn-Sn",
"density": 0.11748440212423264,
"density_atomic": 0.0007558498629203397,
"volume": 17199.18285064251,
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"formula_full": "Lu1 Mn6 Sn6",
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"formula_anonymous": "AB6C6",
"energy": -41.29594894,
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"spacegroup": 191
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{
"id": "mp-734582",
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"structure_string": "C16 S48\n1.0\n22.906306 0.000000 0.000000\n0.000000 5.918542 0.000000\n0.000000 0.019213 13.494606\nC S\n16 48\ndirect\n0.645325 0.550355 0.456102 C\n0.145325 0.449645 0.043898 C\n0.354675 0.449645 0.543898 C\n0.854675 0.550355 0.956102 C\n0.485433 0.062176 0.280521 C\n0.985433 0.937824 0.219479 C\n0.514567 0.937824 0.719479 C\n0.014567 0.062176 0.780521 C\n0.604495 0.518781 0.044087 C\n0.104495 0.481219 0.455913 C\n0.395505 0.481219 0.955913 C\n0.895505 0.518781 0.544087 C\n0.762928 0.079985 0.217473 C\n0.262928 0.920015 0.282527 C\n0.237072 0.920015 0.782527 C\n0.737072 0.079985 0.717473 C\n0.585432 0.662012 0.507426 S\n0.085432 0.337988 0.992574 S\n0.414568 0.337988 0.492574 S\n0.914568 0.662012 0.007426 S\n0.667549 0.295902 0.493773 S\n0.167549 0.704098 0.006227 S\n0.332451 0.704098 0.506227 S\n0.832451 0.295902 0.993773 S\n0.680739 0.695428 0.368455 S\n0.180739 0.304572 0.131545 S\n0.319261 0.304572 0.631545 S\n0.819261 0.695428 0.868455 S\n0.545598 0.179845 0.327886 S\n0.045598 0.820155 0.172114 S\n0.454402 0.820155 0.672114 S\n0.954402 0.179845 0.827886 S\n0.449575 0.190141 0.188460 S\n0.949575 0.809859 0.311540 S\n0.550425 0.809859 0.811540 S\n0.050425 0.190141 0.688460 S\n0.461379 0.817779 0.326861 S\n0.961379 0.182221 0.173139 S\n0.538621 0.182221 0.673139 S\n0.038621 0.817779 0.826861 S\n0.661853 0.645060 0.991176 S\n0.161853 0.354940 0.508824 S\n0.338147 0.354940 0.008824 S\n0.838147 0.645060 0.491176 S\n0.582578 0.268846 0.000551 S\n0.082578 0.731154 0.499449 S\n0.417422 0.731154 0.999449 S\n0.917422 0.268846 0.500551 S\n0.569955 0.640907 0.139020 S\n0.069955 0.359093 0.360980 S\n0.430045 0.359093 0.860980 S\n0.930045 0.640907 0.639020 S\n0.796343 0.240781 0.301491 S\n0.296343 0.759219 0.198509 S\n0.203657 0.759219 0.698509 S\n0.703657 0.240781 0.801491 S\n0.697719 0.155219 0.173009 S\n0.197719 0.844781 0.326991 S\n0.302281 0.844781 0.826991 S\n0.802281 0.155219 0.673009 S\n0.793909 0.841733 0.177334 S\n0.293909 0.158267 0.322666 S\n0.206091 0.158267 0.822666 S\n0.706091 0.841733 0.677334 S\n",
"nsites": 64,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "C-S",
"density": 1.5714089344378854,
"density_atomic": 0.03498242993844817,
"volume": 1829.4898356863273,
"volume_molar": 17.214758296081772,
"formula_full": "C16 S48",
"formula_reduced": "CS3",
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"energy": -324.98131832,
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"updated_at": "2021-11-28T01:34:24.003000Z",
"spacegroup": 14
},
{
"id": "mp-1185070",
"created_at": "2022-09-04T14:39:41.460878Z",
"structure_string": "K1 Ca3\n1.0\n-2.851248 2.851248 5.829977\n2.851248 -2.851248 5.829977\n2.851248 2.851248 -5.829977\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"density": 1.395584388880665,
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"volume": 189.58187754839878,
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"formula_full": "K1 Ca3",
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"energy": -6.45648184,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.862000Z",
"spacegroup": 139
},
{
"id": "mp-1046267",
"created_at": "2022-09-04T14:39:41.465372Z",
"structure_string": "Ba2 Ti3 Tl2 Zn2 O10\n1.0\n3.867134 0.000000 0.000000\n0.000279 3.879864 0.000000\n-1.144992 -0.947763 19.907527\nBa Ti Tl Zn O\n2 3 2 2 10\ndirect\n0.113475 0.170059 0.320973 Ba\n0.778773 0.815616 0.676725 Ba\n0.337226 0.338254 0.820431 Ti\n0.574448 0.613472 0.178281 Ti\n0.357745 0.587371 0.001704 Ti\n0.707454 0.723605 0.439863 Tl\n0.252173 0.265007 0.557697 Tl\n0.862736 0.857256 0.895105 Zn\n0.042705 0.092187 0.103153 Zn\n0.351546 0.841646 0.845098 O\n0.307758 0.331109 0.731177 O\n0.845799 0.321843 0.842667 O\n0.806808 0.749291 0.554061 O\n0.827843 0.620843 0.981187 O\n0.071597 0.603118 0.151612 O\n0.579097 0.636370 0.267718 O\n0.595937 0.107765 0.159023 O\n0.274736 0.236068 0.443221 O\n0.313233 0.107082 0.021271 O\n",
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"elements": [
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"formula_full": "Ba2 Ti3 Tl2 Zn2 O10",
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"spacegroup": 1
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{
"id": "mp-505076",
"created_at": "2022-09-04T14:39:41.484011Z",
"structure_string": "Ga4 Ni8 B4 O20\n1.0\n3.000632 0.000000 0.000000\n0.000000 9.325743 0.000000\n0.000000 0.000000 12.288434\nGa Ni B O\n4 8 4 20\ndirect\n0.000000 0.238872 0.116157 Ga\n0.000000 0.761128 0.883843 Ga\n0.000000 0.738872 0.383843 Ga\n0.000000 0.261128 0.616157 Ga\n0.500000 0.000069 0.281458 Ni\n0.500000 0.999931 0.718542 Ni\n0.500000 0.500069 0.218542 Ni\n0.500000 0.499931 0.781458 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.272098 0.361102 B\n0.000000 0.727902 0.638898 B\n0.000000 0.772098 0.138898 B\n0.000000 0.227902 0.861102 B\n0.000000 0.151416 0.958563 O\n0.000000 0.848584 0.041437 O\n0.000000 0.651416 0.541437 O\n0.000000 0.348584 0.458563 O\n0.500000 0.110036 0.143008 O\n0.500000 0.889964 0.856992 O\n0.500000 0.610036 0.356992 O\n0.500000 0.389964 0.643008 O\n0.000000 0.124145 0.359623 O\n0.000000 0.875855 0.640377 O\n0.000000 0.624145 0.140377 O\n0.000000 0.375855 0.859623 O\n0.500000 0.381387 0.079002 O\n0.500000 0.618613 0.920998 O\n0.500000 0.881387 0.420998 O\n0.500000 0.118613 0.579002 O\n0.000000 0.347218 0.262928 O\n0.000000 0.652782 0.737072 O\n0.000000 0.847218 0.237072 O\n0.000000 0.152782 0.762928 O\n",
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"density": 5.368249982593141,
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"volume": 343.86875849667524,
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"formula_full": "Ga4 Ni8 B4 O20",
"formula_reduced": "GaNi2BO5",
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"energy": -256.22681306,
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{
"id": "mp-770495",
"created_at": "2022-09-04T14:39:41.487087Z",
"structure_string": "Li4 Ti2 Mn3 Fe3 O16\n1.0\n-5.892245 0.000000 0.000000\n2.911984 5.148002 0.000000\n-0.056031 -0.203120 -9.524957\nLi Ti Mn Fe O\n4 2 3 3 16\ndirect\n0.664038 0.321341 0.897474 Li\n0.998796 0.004187 0.994246 Li\n0.998843 0.007179 0.494616 Li\n0.337681 0.662033 0.396422 Li\n0.667944 0.340232 0.494286 Ti\n0.332181 0.664424 0.994638 Ti\n0.829933 0.173213 0.215471 Mn\n0.660560 0.828336 0.713719 Mn\n0.168777 0.343909 0.716055 Mn\n0.828643 0.659817 0.214552 Fe\n0.340309 0.171729 0.215048 Fe\n0.174042 0.835153 0.716058 Fe\n0.834000 0.672070 0.593047 O\n0.524748 0.480422 0.346640 O\n0.669904 0.324579 0.105249 O\n0.995879 0.007611 0.306589 O\n0.996935 0.012386 0.805345 O\n0.336354 0.172482 0.596990 O\n0.964056 0.472858 0.337446 O\n0.532642 0.039978 0.339957 O\n0.164053 0.828405 0.088735 O\n0.854002 0.197951 0.592385 O\n0.482969 0.952182 0.843922 O\n0.035977 0.512524 0.837779 O\n0.335834 0.656302 0.608682 O\n0.663805 0.837531 0.095718 O\n0.452080 0.488369 0.847658 O\n0.155315 0.333097 0.099115 O\n",
"nsites": 28,
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"density": 4.091169327836997,
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"volume": 288.9232738173383,
"volume_molar": 6.214059370600122,
"formula_full": "Li4 Ti2 Mn3 Fe3 O16",
"formula_reduced": "Li4Ti2Mn3Fe3O16",
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{
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{
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}