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{
"id": "mp-695945",
"created_at": "2022-09-04T14:42:40.112647Z",
"structure_string": "Na8 H16 Ru4 C20 N24 O12\n1.0\n6.329654 0.000000 0.000000\n0.000000 12.133511 0.000000\n0.000000 0.000000 15.887447\nNa H Ru C N O\n8 16 4 20 24 12\ndirect\n0.000000 0.500000 0.746451 Na\n0.500000 0.000000 0.753549 Na\n0.000000 0.500000 0.253549 Na\n0.500000 0.000000 0.246451 Na\n0.500000 0.500000 0.877189 Na\n0.000000 0.000000 0.622811 Na\n0.500000 0.500000 0.122811 Na\n0.000000 0.000000 0.377189 Na\n0.678944 0.300321 0.787033 H\n0.321056 0.699679 0.787033 H\n0.178944 0.199679 0.712967 H\n0.821056 0.800321 0.712967 H\n0.321056 0.699679 0.212967 H\n0.678944 0.300321 0.212967 H\n0.821056 0.800321 0.287033 H\n0.178944 0.199679 0.287033 H\n0.560951 0.382091 0.728120 H\n0.439049 0.617909 0.728120 H\n0.060951 0.117909 0.771880 H\n0.939049 0.882091 0.771880 H\n0.439049 0.617909 0.271880 H\n0.560951 0.382091 0.271880 H\n0.939049 0.882091 0.228120 H\n0.060951 0.117909 0.228120 H\n0.998230 0.219149 0.000000 Ru\n0.001770 0.780851 0.000000 Ru\n0.498230 0.280851 0.500000 Ru\n0.501770 0.719149 0.500000 Ru\n0.741557 0.320700 0.000000 C\n0.258443 0.679300 0.000000 C\n0.241557 0.179300 0.500000 C\n0.758443 0.820700 0.500000 C\n0.111185 0.323370 0.091202 C\n0.888815 0.676630 0.091202 C\n0.611185 0.176630 0.408798 C\n0.388815 0.823370 0.408798 C\n0.888815 0.676630 0.908798 C\n0.111185 0.323370 0.908798 C\n0.388815 0.823370 0.591202 C\n0.611185 0.176630 0.591202 C\n0.839461 0.133735 0.907790 C\n0.160539 0.866265 0.907790 C\n0.339461 0.366265 0.592210 C\n0.660539 0.633735 0.592210 C\n0.160539 0.866265 0.092210 C\n0.839461 0.133735 0.092210 C\n0.660539 0.633735 0.407790 C\n0.339461 0.366265 0.407790 C\n0.233350 0.137802 0.000000 N\n0.766650 0.862198 0.000000 N\n0.733350 0.362198 0.500000 N\n0.266650 0.637802 0.500000 N\n0.594067 0.379030 0.000000 N\n0.405933 0.620970 0.000000 N\n0.094067 0.120970 0.500000 N\n0.905933 0.879030 0.500000 N\n0.170165 0.383518 0.144088 N\n0.829835 0.616482 0.144088 N\n0.670165 0.116482 0.355912 N\n0.329835 0.883518 0.355912 N\n0.829835 0.616482 0.855912 N\n0.170165 0.383518 0.855912 N\n0.329835 0.883518 0.644088 N\n0.670165 0.116482 0.644088 N\n0.744332 0.090042 0.853675 N\n0.255668 0.909958 0.853675 N\n0.244331 0.409958 0.646325 N\n0.755668 0.590042 0.646325 N\n0.255668 0.909958 0.146325 N\n0.744332 0.090042 0.146325 N\n0.755668 0.590042 0.353675 N\n0.244331 0.409958 0.353675 N\n0.393538 0.092617 0.000000 O\n0.606462 0.907383 0.000000 O\n0.893538 0.407383 0.500000 O\n0.106462 0.592617 0.500000 O\n0.673730 0.377807 0.770265 O\n0.326270 0.622193 0.770265 O\n0.173730 0.122193 0.729735 O\n0.826270 0.877807 0.729735 O\n0.326270 0.622193 0.229735 O\n0.673730 0.377807 0.229735 O\n0.826270 0.877807 0.270265 O\n0.173730 0.122193 0.270265 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Ru",
"density": 1.8681075589469536,
"density_atomic": 0.06884282958102478,
"volume": 1220.1706482900436,
"volume_molar": 8.74766594669416,
"formula_full": "Na8 H16 Ru4 C20 N24 O12",
"formula_reduced": "Na2H4RuC5(N2O)3",
"formula_anonymous": "AB2C3D4E5F6",
"energy": -588.52658147,
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"energy_above_hull": null,
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"energy_uncorrected": -571.61858147,
"band_gap": 2.3134,
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"updated_at": "2021-11-28T01:35:53.032000Z",
"spacegroup": 58
},
{
"id": "mp-1215040",
"created_at": "2022-09-04T14:42:42.449234Z",
"structure_string": "Cd2 Re4 C8 S8 N16 O16\n1.0\n14.005509 0.000000 0.000000\n0.000000 7.140604 0.000000\n0.000000 4.916911 12.103932\nCd Re C S N O\n2 4 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.474978 0.596020 0.788486 Re\n0.525022 0.403980 0.211514 Re\n0.974978 0.403980 0.711514 Re\n0.025022 0.596020 0.288486 Re\n0.261045 0.882166 0.037474 C\n0.738955 0.117834 0.962526 C\n0.761045 0.117834 0.462526 C\n0.238955 0.882166 0.537474 C\n0.366889 0.439540 0.508581 C\n0.633111 0.560460 0.491419 C\n0.866889 0.560460 0.991419 C\n0.133111 0.439540 0.008581 C\n0.900420 0.847026 0.788081 S\n0.099580 0.152974 0.211919 S\n0.400420 0.152974 0.711919 S\n0.599580 0.847026 0.288081 S\n0.661357 0.008647 0.636220 S\n0.338643 0.991353 0.363780 S\n0.161357 0.991353 0.863780 S\n0.838643 0.008647 0.136220 S\n0.232297 0.803261 0.634291 N\n0.767703 0.196739 0.365709 N\n0.732297 0.196739 0.865709 N\n0.267703 0.803261 0.134291 N\n0.259044 0.962963 0.928541 N\n0.740956 0.037037 0.071459 N\n0.759044 0.037037 0.571459 N\n0.240956 0.962963 0.428541 N\n0.149850 0.589153 0.930822 N\n0.850150 0.410847 0.069178 N\n0.649850 0.410847 0.569178 N\n0.350150 0.589153 0.430822 N\n0.385278 0.268427 0.585173 N\n0.614722 0.731573 0.414827 N\n0.885278 0.731573 0.914827 N\n0.114722 0.268427 0.085173 N\n0.360226 0.526870 0.838714 O\n0.639774 0.473130 0.161286 O\n0.860226 0.473130 0.661286 O\n0.139774 0.526870 0.338714 O\n0.472505 0.725987 0.639234 O\n0.527495 0.274013 0.360766 O\n0.972505 0.274013 0.860766 O\n0.027495 0.725987 0.139234 O\n0.042997 0.621944 0.679353 O\n0.957003 0.378056 0.320647 O\n0.542997 0.378056 0.820647 O\n0.457003 0.621944 0.179353 O\n0.024452 0.246618 0.650801 O\n0.975548 0.753382 0.349199 O\n0.524452 0.753382 0.849199 O\n0.475548 0.246618 0.150801 O\n",
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-N-O-Re-S",
"density": 2.4724566083425006,
"density_atomic": 0.04461012486748523,
"volume": 1210.4875330523614,
"volume_molar": 13.49949317086384,
"formula_full": "Cd2 Re4 C8 S8 N16 O16",
"formula_reduced": "CdRe2C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8",
"energy": -390.71321635,
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"updated_at": "2021-11-28T01:35:50.829000Z",
"spacegroup": 14
},
{
"id": "mp-1204973",
"created_at": "2022-09-04T14:42:27.420154Z",
"structure_string": "Cd6 H12 C4 I12 N4 O4\n1.0\n14.197990 0.000000 0.000000\n0.000000 16.600599 0.000000\n0.000000 0.000000 4.313454\nCd H C I N O\n6 12 4 12 4 4\ndirect\n0.737149 0.111523 0.102426 Cd\n0.262851 0.888477 0.102426 Cd\n0.237149 0.388477 0.602426 Cd\n0.762851 0.611523 0.602426 Cd\n0.500000 0.000000 0.625116 Cd\n0.000000 0.500000 0.125116 Cd\n0.077812 0.054320 0.047821 H\n0.922188 0.945680 0.047821 H\n0.577812 0.445680 0.547821 H\n0.422188 0.554320 0.547821 H\n0.106642 0.157308 0.025009 H\n0.893358 0.842692 0.025009 H\n0.606642 0.342692 0.525009 H\n0.393358 0.657308 0.525009 H\n0.948483 0.195152 0.983930 H\n0.051517 0.804848 0.983930 H\n0.448483 0.304848 0.483930 H\n0.551517 0.695152 0.483930 H\n0.965622 0.130694 0.015157 C\n0.034378 0.869306 0.015157 C\n0.465622 0.369306 0.515157 C\n0.534378 0.630694 0.515157 C\n0.522857 0.125732 0.124868 I\n0.477143 0.874268 0.124868 I\n0.022857 0.374268 0.624868 I\n0.977143 0.625732 0.624868 I\n0.761021 0.231829 0.587889 I\n0.238979 0.768171 0.587889 I\n0.261021 0.268171 0.087889 I\n0.738979 0.731829 0.087889 I\n0.712766 0.981954 0.615094 I\n0.287234 0.018046 0.615094 I\n0.212766 0.518046 0.115094 I\n0.787234 0.481954 0.115094 I\n0.056665 0.113081 0.028333 N\n0.943335 0.886919 0.028333 N\n0.556665 0.386919 0.528333 N\n0.443335 0.613081 0.528333 N\n0.901501 0.078359 0.033314 O\n0.098499 0.921641 0.033314 O\n0.401501 0.421641 0.533314 O\n0.598499 0.578359 0.533314 O\n",
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"elements": [
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"density": 3.883207171652372,
"density_atomic": 0.04131174068440804,
"volume": 1016.6601383575137,
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"formula_full": "Cd6 H12 C4 I12 N4 O4",
"formula_reduced": "Cd3H6C2I6(NO)2",
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"energy": -186.78435068,
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"spacegroup": 34
},
{
"id": "mp-1210434",
"created_at": "2022-09-04T14:42:25.183390Z",
"structure_string": "Re12 Pb6 C4 S4 N8 O52\n1.0\n16.338482 0.000000 0.000000\n0.000000 16.338482 0.000000\n0.000000 0.000000 6.026038\nRe Pb C S N O\n12 6 4 4 8 52\ndirect\n0.025614 0.819388 0.469157 Re\n0.974386 0.180612 0.469157 Re\n0.180612 0.025614 0.530843 Re\n0.474386 0.319388 0.530843 Re\n0.819388 0.974386 0.530843 Re\n0.525614 0.680612 0.530843 Re\n0.319388 0.525614 0.469157 Re\n0.680612 0.474386 0.469157 Re\n0.608510 0.891490 0.995375 Re\n0.391490 0.108510 0.995375 Re\n0.108510 0.608510 0.004625 Re\n0.891490 0.391490 0.004625 Re\n0.080744 0.419256 0.519742 Pb\n0.919256 0.580744 0.519742 Pb\n0.580744 0.080744 0.480258 Pb\n0.419256 0.919256 0.480258 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.197114 0.302886 0.012486 C\n0.802886 0.697114 0.012486 C\n0.697114 0.197114 0.987514 C\n0.302886 0.802886 0.987514 C\n0.119523 0.380477 0.014149 S\n0.880477 0.619523 0.014149 S\n0.619523 0.119523 0.985851 S\n0.380477 0.880477 0.985851 S\n0.268742 0.337035 0.012747 N\n0.731258 0.662965 0.012747 N\n0.662965 0.268742 0.987253 N\n0.231258 0.837035 0.987253 N\n0.337035 0.731258 0.987253 N\n0.768742 0.162965 0.987253 N\n0.837035 0.768742 0.012747 N\n0.162965 0.231258 0.012747 N\n0.112750 0.995511 0.321064 O\n0.887250 0.004489 0.321064 O\n0.004489 0.112750 0.678936 O\n0.387250 0.495511 0.678936 O\n0.995511 0.887250 0.678936 O\n0.612750 0.504489 0.678936 O\n0.495511 0.612750 0.321064 O\n0.504489 0.387250 0.321064 O\n0.090608 0.713185 0.003062 O\n0.909392 0.286815 0.003062 O\n0.286815 0.090608 0.996938 O\n0.409392 0.213185 0.996938 O\n0.713185 0.909392 0.996938 O\n0.590608 0.786815 0.996938 O\n0.213185 0.590608 0.003062 O\n0.786815 0.409392 0.003062 O\n0.564508 0.935492 0.753443 O\n0.435492 0.064508 0.753443 O\n0.064508 0.564508 0.246557 O\n0.935492 0.435492 0.246557 O\n0.278117 0.978747 0.490489 O\n0.721883 0.021253 0.490489 O\n0.021253 0.278117 0.509511 O\n0.221883 0.478747 0.509511 O\n0.978747 0.721883 0.509511 O\n0.778117 0.521253 0.509511 O\n0.478747 0.778117 0.490489 O\n0.521253 0.221883 0.490489 O\n0.189468 0.310532 0.503426 O\n0.810532 0.689468 0.503426 O\n0.689468 0.189468 0.496574 O\n0.310532 0.810532 0.496574 O\n0.359567 0.496314 0.211551 O\n0.640433 0.503686 0.211551 O\n0.503686 0.359567 0.788449 O\n0.140433 0.996314 0.788449 O\n0.496314 0.640433 0.788449 O\n0.859567 0.003686 0.788449 O\n0.996314 0.859567 0.211551 O\n0.003686 0.140433 0.211551 O\n0.563269 0.936731 0.235119 O\n0.436731 0.063269 0.235119 O\n0.063269 0.563269 0.764881 O\n0.936731 0.436731 0.764881 O\n0.131284 0.809798 0.477598 O\n0.868716 0.190202 0.477598 O\n0.190202 0.131284 0.522402 O\n0.368716 0.309798 0.522402 O\n0.809798 0.868716 0.522402 O\n0.631284 0.690202 0.522402 O\n0.309798 0.631284 0.477598 O\n0.690202 0.368716 0.477598 O\n",
"nsites": 86,
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"elements": [
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"C",
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"chemical_system": "C-N-O-Pb-Re-S",
"density": 4.746392612623663,
"density_atomic": 0.0534617508067984,
"volume": 1608.6267041793908,
"volume_molar": 11.264391212631597,
"formula_full": "Re12 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F26",
"energy": -652.13564006,
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"updated_at": "2021-11-28T01:35:43.913000Z",
"spacegroup": 113
},
{
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{
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"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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{
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{
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{
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}