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{
"id": "mp-720266",
"created_at": "2022-09-04T14:39:49.797114Z",
"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.474252 0.000000 0.000000\n0.000000 10.530801 0.000000\n0.000000 2.640365 14.467084\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.846343 0.456123 0.349335 Re\n0.346343 0.543877 0.150665 Re\n0.153657 0.543877 0.650665 Re\n0.653657 0.456123 0.849335 Re\n0.746617 0.015140 0.413325 Re\n0.246617 0.984860 0.086675 Re\n0.253383 0.984860 0.586675 Re\n0.753383 0.015140 0.913325 Re\n0.605847 0.162750 0.731597 H\n0.105847 0.837250 0.768403 H\n0.394153 0.837250 0.268403 H\n0.894153 0.162750 0.231597 H\n0.439242 0.262375 0.674086 H\n0.939242 0.737625 0.825914 H\n0.560758 0.737625 0.325914 H\n0.060758 0.262375 0.174086 H\n0.898025 0.186818 0.683976 H\n0.398025 0.813182 0.816024 H\n0.101975 0.813182 0.316024 H\n0.601975 0.186818 0.183976 H\n0.957888 0.298803 0.585916 H\n0.457888 0.701197 0.914084 H\n0.042112 0.701197 0.414084 H\n0.542112 0.298803 0.085916 H\n0.813634 0.848185 0.650470 H\n0.313634 0.151815 0.849530 H\n0.186366 0.151815 0.349530 H\n0.686366 0.848185 0.150470 H\n0.608946 0.856011 0.676511 H\n0.108946 0.143989 0.823489 H\n0.391054 0.143989 0.323489 H\n0.891054 0.856011 0.176511 H\n0.627410 0.642011 0.559634 Pb\n0.127410 0.357989 0.940366 Pb\n0.372590 0.357989 0.440366 Pb\n0.872590 0.642011 0.059634 Pb\n0.691416 0.297423 0.620147 C\n0.191416 0.702577 0.879853 C\n0.308584 0.702577 0.379853 C\n0.808584 0.297423 0.120147 C\n0.569845 0.236006 0.679888 N\n0.069845 0.763994 0.820112 N\n0.430155 0.763994 0.320112 N\n0.930155 0.236006 0.179888 N\n0.863721 0.261713 0.632958 N\n0.363721 0.738287 0.867042 N\n0.136279 0.738287 0.367042 N\n0.636279 0.261713 0.132958 N\n0.754961 0.586082 0.393313 O\n0.254961 0.413918 0.106687 O\n0.245039 0.413918 0.606687 O\n0.745039 0.586082 0.893313 O\n0.688974 0.331222 0.355442 O\n0.188974 0.668778 0.144558 O\n0.311026 0.668778 0.644558 O\n0.811026 0.331222 0.855442 O\n0.038271 0.397558 0.412714 O\n0.538271 0.602442 0.087286 O\n0.961729 0.602442 0.587286 O\n0.461729 0.397558 0.912714 O\n0.902425 0.509085 0.233411 O\n0.402425 0.490915 0.266589 O\n0.097575 0.490915 0.766589 O\n0.597575 0.509085 0.733411 O\n0.755550 0.846464 0.451468 O\n0.255550 0.153536 0.048532 O\n0.244450 0.153536 0.548532 O\n0.744450 0.846464 0.951468 O\n0.614593 0.050226 0.312255 O\n0.114593 0.949774 0.187745 O\n0.385407 0.949774 0.687745 O\n0.885407 0.050226 0.812255 O\n0.655154 0.089185 0.499294 O\n0.155154 0.910815 0.000706 O\n0.344846 0.910815 0.500706 O\n0.844846 0.089185 0.999294 O\n0.964587 0.072342 0.386502 O\n0.464587 0.927658 0.113498 O\n0.035413 0.927658 0.613498 O\n0.535413 0.072342 0.886502 O\n0.644904 0.388676 0.553679 O\n0.144904 0.611324 0.946321 O\n0.355096 0.611324 0.446321 O\n0.855096 0.388676 0.053679 O\n0.709070 0.795487 0.674886 O\n0.209070 0.204513 0.825114 O\n0.290930 0.204513 0.325114 O\n0.790930 0.795487 0.174886 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 4.5829434421384105,
"density_atomic": 0.07728096327018817,
"volume": 1138.7021625537475,
"volume_molar": 7.792528075698942,
"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
"formula_anonymous": "ABC2D2E6F10",
"energy": -627.93477337,
"energy_per_atom": -7.135622424659091,
"energy_above_hull": null,
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"energy_uncorrected": -597.56677337,
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"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 14
},
{
"id": "mp-1218666",
"created_at": "2022-09-04T14:39:49.814950Z",
"structure_string": "Sr4 La2 Mn3 Ir3 O18\n1.0\n2.836152 -4.912359 0.000000\n2.836152 4.912359 0.000000\n0.000000 0.000000 13.837263\nSr La Mn Ir O\n4 2 3 3 18\ndirect\n0.666667 0.333333 0.915122 Sr\n0.333333 0.666667 0.084878 Sr\n0.666667 0.333333 0.415952 Sr\n0.333333 0.666667 0.584048 Sr\n0.000000 0.000000 0.251020 La\n0.000000 0.000000 0.748980 La\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.333604 Mn\n0.666667 0.333333 0.666396 Mn\n0.666667 0.333333 0.165480 Ir\n0.000000 0.000000 0.500000 Ir\n0.333333 0.666667 0.834520 Ir\n0.672917 0.836458 0.910498 O\n0.320255 0.160128 0.586911 O\n0.004809 0.502404 0.750671 O\n0.679745 0.839872 0.413089 O\n0.327083 0.163542 0.089502 O\n0.995191 0.497596 0.249329 O\n0.497596 0.995191 0.750671 O\n0.160128 0.320255 0.413089 O\n0.839872 0.679745 0.586911 O\n0.502404 0.004809 0.249329 O\n0.163542 0.327083 0.910498 O\n0.836458 0.672917 0.089502 O\n0.497596 0.502404 0.750671 O\n0.160128 0.839872 0.413089 O\n0.839872 0.160128 0.586911 O\n0.502404 0.497596 0.249329 O\n0.163542 0.836458 0.910498 O\n0.836458 0.163542 0.089502 O\n",
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"elements": [
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],
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"density": 7.139488600062419,
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"volume": 385.566942649785,
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"formula_full": "Sr4 La2 Mn3 Ir3 O18",
"formula_reduced": "Sr4La2Mn3(IrO6)3",
"formula_anonymous": "A2B3C3D4E18",
"energy": -231.08935125,
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"updated_at": "2021-11-28T01:34:31.513000Z",
"spacegroup": 164
},
{
"id": "mp-558231",
"created_at": "2022-09-04T14:39:49.815128Z",
"structure_string": "Ba3 Ho2 Cu2 Pt1 O10\n1.0\n2.929022 6.293287 0.000000\n-2.929022 6.293287 0.000000\n0.000000 2.012764 7.209866\nBa Ho Cu Pt O\n3 2 2 1 10\ndirect\n0.152758 0.152758 0.461953 Ba\n0.000000 0.000000 0.000000 Ba\n0.847242 0.847242 0.538047 Ba\n0.688827 0.688827 0.125722 Ho\n0.311173 0.311173 0.874278 Ho\n0.409870 0.409870 0.199527 Cu\n0.590130 0.590130 0.800473 Cu\n0.500000 0.500000 0.500000 Pt\n0.738238 0.298076 0.280533 O\n0.913424 0.454785 0.874965 O\n0.667315 0.667315 0.448087 O\n0.454785 0.913424 0.874965 O\n0.545215 0.086576 0.125035 O\n0.086576 0.545215 0.125035 O\n0.261762 0.701924 0.719467 O\n0.332685 0.332685 0.551913 O\n0.701924 0.261762 0.719467 O\n0.298076 0.738238 0.280533 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Cu-Ho-O-Pt",
"density": 7.646756923348323,
"density_atomic": 0.06771971859555155,
"volume": 265.80145891483966,
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"formula_full": "Ba3 Ho2 Cu2 Pt1 O10",
"formula_reduced": "Ba3Ho2Cu2PtO10",
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"energy": -123.96269729,
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"updated_at": "2021-11-28T01:34:40.688000Z",
"spacegroup": 12
},
{
"id": "mp-1033006",
"created_at": "2022-09-04T14:39:49.817213Z",
"structure_string": "Ca1 Mg6 Ni1 O8\n1.0\n8.633230 0.000000 0.000000\n0.000000 4.367692 0.000000\n0.000000 0.000000 4.367692\nCa Mg Ni O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257797 0.000000 0.500000 Mg\n0.742203 0.000000 0.500000 Mg\n0.257797 0.500000 0.000000 Mg\n0.742203 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ni\n0.264328 0.000000 0.000000 O\n0.735672 0.000000 0.000000 O\n0.251288 0.500000 0.500000 O\n0.748712 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"volume": 164.69382715014046,
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"formula_full": "Ca1 Mg6 Ni1 O8",
"formula_reduced": "CaMg6NiO8",
"formula_anonymous": "ABC6D8",
"energy": -101.36331562,
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"spacegroup": 123
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{
"id": "mp-864840",
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"structure_string": "Nb1 Zn1 Ru2\n1.0\n0.000000 3.105101 3.105101\n3.105101 0.000000 3.105101\n3.105101 3.105101 0.000000\nNb Zn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Nb1 Zn1 Ru2",
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{
"id": "mp-1245888",
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"structure_string": "Ca1 Os1 N2\n1.0\n5.448960 0.273435 0.172166\n4.325070 3.325613 0.172166\n4.325070 1.592601 2.924545\nCa Os N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Os\n0.768336 0.768336 0.768336 N\n0.231664 0.231664 0.231664 N\n",
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"volume": 46.956520400279906,
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"formula_full": "Ca1 Os1 N2",
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{
"id": "mp-759844",
"created_at": "2022-09-04T14:39:49.829346Z",
"structure_string": "Li6 Mn1 F8\n1.0\n0.000000 4.214277 4.214277\n4.214277 0.000000 4.214277\n4.214277 4.214277 0.000000\nLi Mn F\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.753333 0.246667 0.246667 F\n0.753333 0.753333 0.246667 F\n0.246667 0.753333 0.246667 F\n0.753333 0.246667 0.753333 F\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.246667 0.753333 0.753333 F\n0.246667 0.246667 0.753333 F\n",
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],
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"volume": 149.69222008501058,
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"formula_full": "Li6 Mn1 F8",
"formula_reduced": "Li6MnF8",
"formula_anonymous": "AB6C8",
"energy": -81.76854313,
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{
"id": "mp-768885",
"created_at": "2022-09-04T14:39:49.834511Z",
"structure_string": "Li6 V2 B8 O18\n1.0\n8.761499 0.000000 0.000000\n0.000000 5.783452 0.000000\n0.000000 1.450691 6.592112\nLi V B O\n6 2 8 18\ndirect\n0.434180 0.763665 0.164527 Li\n0.065820 0.763665 0.164527 Li\n0.750000 0.581779 0.475853 Li\n0.250000 0.418221 0.524147 Li\n0.934180 0.236335 0.835473 Li\n0.565820 0.236335 0.835473 Li\n0.750000 0.744143 0.884699 V\n0.250000 0.255857 0.115301 V\n0.750000 0.980943 0.232419 B\n0.250000 0.867206 0.462762 B\n0.452258 0.724684 0.720231 B\n0.047742 0.724684 0.720231 B\n0.952258 0.275316 0.279769 B\n0.547742 0.275316 0.279769 B\n0.750000 0.132794 0.537238 B\n0.250000 0.019057 0.767581 B\n0.392385 0.870153 0.842708 O\n0.107615 0.870153 0.842708 O\n0.750000 0.923747 0.452953 O\n0.250000 0.920229 0.243276 O\n0.386671 0.712195 0.537058 O\n0.113329 0.712195 0.537058 O\n0.750000 0.761790 0.162499 O\n0.921215 0.588234 0.786525 O\n0.578785 0.588234 0.786525 O\n0.078785 0.411766 0.213475 O\n0.421215 0.411766 0.213475 O\n0.250000 0.238210 0.837501 O\n0.886671 0.287805 0.462942 O\n0.613329 0.287805 0.462942 O\n0.750000 0.079771 0.756724 O\n0.250000 0.076253 0.547047 O\n0.892385 0.129847 0.157292 O\n0.607615 0.129847 0.157292 O\n",
"nsites": 34,
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"elements": [
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"formula_full": "Li6 V2 B8 O18",
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"energy": -263.34530194,
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},
{
"id": "mp-1233737",
"created_at": "2022-09-04T14:39:49.809861Z",
"structure_string": "Sr6 Mg1 W4 O18\n1.0\n6.033808 3.322468 6.318214\n-4.289516 3.024141 4.359062\n0.673175 -5.582727 4.880949\nSr Mg W O\n6 1 4 18\ndirect\n0.309946 0.882750 0.616710 Sr\n0.037884 0.336645 0.799131 Sr\n0.359549 0.745054 0.099295 Sr\n0.480743 0.241886 0.882694 Sr\n0.735496 0.551237 0.199733 Sr\n0.802539 0.049375 0.397387 Sr\n0.090736 0.627942 0.391673 Mg\n0.874351 0.841823 0.824327 W\n0.368834 0.330049 0.361174 W\n0.148644 0.175418 0.190896 W\n0.671737 0.646634 0.651157 W\n0.096109 0.923244 0.286275 O\n0.067849 0.696967 0.786148 O\n0.661538 0.920417 0.780109 O\n0.300926 0.619421 0.422308 O\n0.142044 0.302785 0.456102 O\n0.228602 0.439124 0.140665 O\n0.479078 0.623404 0.787634 O\n0.606922 0.792147 0.459478 O\n0.823372 0.879264 0.075981 O\n0.234859 0.093208 0.924073 O\n0.435339 0.212489 0.558548 O\n0.882945 0.719387 0.539321 O\n0.530826 0.403713 0.164545 O\n0.784717 0.572798 0.856435 O\n0.721474 0.400738 0.536525 O\n0.374047 0.077214 0.213947 O\n0.948214 0.282302 0.161106 O\n0.916750 0.076853 0.722334 O\n",
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