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{
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"results": [
{
"id": "mp-24180",
"created_at": "2022-09-04T14:45:00.595585Z",
"structure_string": "Rb4 H24 C8 S8 N4 O16\n1.0\n8.738561 0.000000 0.000000\n0.000000 7.976084 0.000000\n0.000000 3.701358 11.983101\nRb H C S N O\n4 24 8 8 4 16\ndirect\n0.029274 0.574493 0.208933 Rb\n0.529274 0.425507 0.291067 Rb\n0.970726 0.425507 0.791067 Rb\n0.470726 0.574493 0.708933 Rb\n0.205981 0.767869 0.910905 H\n0.705981 0.232131 0.589095 H\n0.794019 0.232131 0.089095 H\n0.294019 0.767869 0.410905 H\n0.206666 0.992122 0.825221 H\n0.706666 0.007878 0.674779 H\n0.793334 0.007878 0.174779 H\n0.293334 0.992122 0.325221 H\n0.151394 0.940808 0.970394 H\n0.651394 0.059192 0.529606 H\n0.848606 0.059192 0.029606 H\n0.348606 0.940808 0.470394 H\n0.898141 0.851748 0.546597 H\n0.398141 0.148252 0.953403 H\n0.101859 0.148252 0.453403 H\n0.601859 0.851748 0.046597 H\n0.595350 0.911146 0.896032 H\n0.095350 0.088854 0.603968 H\n0.404650 0.088854 0.103968 H\n0.904650 0.911146 0.396032 H\n0.476687 0.735387 0.979257 H\n0.976687 0.264613 0.520743 H\n0.523313 0.264613 0.020743 H\n0.023313 0.735387 0.479257 H\n0.913259 0.803599 0.473975 C\n0.849018 0.103737 0.104330 C\n0.650982 0.103737 0.604330 C\n0.150982 0.896263 0.895670 C\n0.586741 0.803599 0.973975 C\n0.086741 0.196401 0.526025 C\n0.413259 0.196401 0.026025 C\n0.349018 0.896263 0.395670 C\n0.732041 0.644896 0.978114 S\n0.232041 0.355104 0.521886 S\n0.267959 0.355104 0.021886 S\n0.767959 0.644896 0.478114 S\n0.541288 0.877584 0.355492 S\n0.041288 0.122416 0.144508 S\n0.458712 0.122416 0.644508 S\n0.958712 0.877584 0.855492 S\n0.104879 0.262302 0.032311 N\n0.395121 0.262302 0.532311 N\n0.895121 0.737698 0.967689 N\n0.604879 0.737698 0.467689 N\n0.228091 0.479130 0.409269 O\n0.385967 0.949862 0.664677 O\n0.114033 0.949862 0.164677 O\n0.614033 0.050138 0.335323 O\n0.698376 0.568215 0.887719 O\n0.198376 0.431785 0.612281 O\n0.301624 0.431785 0.112281 O\n0.801624 0.568215 0.387719 O\n0.728091 0.520870 0.090731 O\n0.885967 0.050138 0.835323 O\n0.271909 0.479130 0.909269 O\n0.771909 0.520870 0.590731 O\n0.040434 0.189066 0.241642 O\n0.959566 0.810934 0.758358 O\n0.459566 0.189066 0.741642 O\n0.540434 0.810934 0.258358 O\n",
"nsites": 64,
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"elements": [
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"S",
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"O"
],
"chemical_system": "C-H-N-O-Rb-S",
"density": 2.049160645555354,
"density_atomic": 0.0766268747157411,
"volume": 835.216107108865,
"volume_molar": 7.859045253170033,
"formula_full": "Rb4 H24 C8 S8 N4 O16",
"formula_reduced": "RbH6C2S2NO4",
"formula_anonymous": "ABC2D2E4F6",
"energy": -359.24681974,
"energy_per_atom": -5.6132315584375,
"energy_above_hull": null,
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"energy_uncorrected": -346.81081974,
"band_gap": 5.1913,
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"total_magnetization": 0.0014186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.229000Z",
"spacegroup": 14
},
{
"id": "mp-24680",
"created_at": "2022-09-04T14:41:35.201058Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n9.501016 -3.642694 0.000000\n9.501016 3.642694 0.000000\n8.104405 0.000000 6.152816\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.647160 0.016624 0.115323 H\n0.884677 0.352840 0.983376 H\n0.983376 0.884677 0.352840 H\n0.352840 0.983376 0.884677 H\n0.115323 0.647160 0.016624 H\n0.016624 0.115323 0.647160 H\n0.738661 0.061102 0.358876 H\n0.567864 0.170794 0.193140 H\n0.170794 0.193140 0.567864 H\n0.193140 0.567864 0.170794 H\n0.432136 0.829206 0.806860 H\n0.061102 0.358876 0.738661 H\n0.806860 0.432136 0.829206 H\n0.641124 0.261339 0.938898 H\n0.261339 0.938898 0.641124 H\n0.938898 0.641124 0.261339 H\n0.358876 0.738661 0.061102 H\n0.829206 0.806860 0.432136 H\n0.000000 0.000000 0.000000 Ru\n0.930690 0.321189 0.876025 N\n0.678811 0.123975 0.069310 N\n0.876025 0.930690 0.321189 N\n0.321189 0.876025 0.930690 N\n0.069310 0.678811 0.123975 N\n0.123975 0.069310 0.678811 N\n0.813934 0.813934 0.813934 Cl\n0.186066 0.186066 0.186066 Cl\n0.626849 0.626849 0.626849 Cl\n0.373151 0.373151 0.373151 Cl\n0.663107 0.012668 0.712486 O\n0.712486 0.663107 0.012668 O\n0.012668 0.712486 0.663107 O\n0.336893 0.987332 0.287514 O\n0.866461 0.866461 0.866461 O\n0.987332 0.287514 0.336893 O\n0.287514 0.336893 0.987332 O\n0.133539 0.133539 0.133539 O\n",
"nsites": 38,
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"elements": [
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"N",
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"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1776971236392715,
"density_atomic": 0.08922507740486284,
"volume": 425.88923546205825,
"volume_molar": 6.749381379266575,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.23700219,
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"updated_at": "2021-11-28T01:35:27.600000Z",
"spacegroup": 148
},
{
"id": "mp-1196364",
"created_at": "2022-09-04T14:43:20.142530Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n-3.699573 -6.407849 0.000000\n3.699573 -6.407849 0.000000\n0.000000 -4.271899 9.267184\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.575059 0.181553 0.061836 H\n0.181553 0.181553 0.061836 H\n0.181553 0.575059 0.061836 H\n0.424941 0.818447 0.938164 H\n0.818447 0.818447 0.938164 H\n0.818447 0.424941 0.938164 H\n0.647469 0.968732 0.194170 H\n0.968732 0.189629 0.194170 H\n0.189629 0.647469 0.194170 H\n0.647469 0.189629 0.194170 H\n0.189629 0.968732 0.194170 H\n0.968732 0.647469 0.194170 H\n0.352531 0.031268 0.805830 H\n0.031268 0.810371 0.805830 H\n0.810371 0.352531 0.805830 H\n0.352531 0.810371 0.805830 H\n0.810371 0.031268 0.805830 H\n0.031268 0.352531 0.805830 H\n0.000000 0.000000 0.000000 Ru\n0.683475 0.094300 0.127925 N\n0.094300 0.094300 0.127925 N\n0.094300 0.683475 0.127925 N\n0.316525 0.905700 0.872075 N\n0.905700 0.905700 0.872075 N\n0.905700 0.316525 0.872075 N\n0.369968 0.369968 0.890096 Cl\n0.630032 0.630032 0.109904 Cl\n0.186848 0.186848 0.439457 Cl\n0.813152 0.813152 0.560543 Cl\n0.134430 0.134430 0.596711 O\n0.865570 0.865570 0.403289 O\n0.989399 0.312418 0.385766 O\n0.312418 0.312418 0.385766 O\n0.312418 0.989399 0.385766 O\n0.010601 0.687582 0.614234 O\n0.687582 0.687582 0.614234 O\n0.687582 0.010601 0.614234 O\n",
"nsites": 38,
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"elements": [
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"N",
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"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1108262611805553,
"density_atomic": 0.08648522996958778,
"volume": 439.3813835421674,
"volume_molar": 6.963201418459156,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.06478421,
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"updated_at": "2021-11-28T01:36:16.151000Z",
"spacegroup": 166
},
{
"id": "mp-1210766",
"created_at": "2022-09-04T14:39:43.270026Z",
"structure_string": "Rb10 H2 W6 S8 N4 O28\n1.0\n9.484521 0.000000 0.000000\n-4.446439 10.480773 0.000000\n-0.867796 -3.329116 11.537366\nRb H W S N O\n10 2 6 8 4 28\ndirect\n0.114816 0.171269 0.259018 Rb\n0.885184 0.828731 0.740982 Rb\n0.200636 0.831233 0.078924 Rb\n0.799364 0.168767 0.921076 Rb\n0.310701 0.835510 0.714550 Rb\n0.689299 0.164490 0.285450 Rb\n0.319370 0.521690 0.048912 Rb\n0.680630 0.478310 0.951088 Rb\n0.359307 0.485989 0.672822 Rb\n0.640693 0.514011 0.327178 Rb\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.011770 0.846636 0.429413 W\n0.988230 0.153364 0.570587 W\n0.706494 0.883235 0.461275 W\n0.293506 0.116765 0.538725 W\n0.364173 0.874847 0.414638 W\n0.635827 0.125153 0.585362 W\n0.795864 0.836044 0.158045 S\n0.204136 0.163956 0.841955 S\n0.280373 0.569494 0.386935 S\n0.719627 0.430506 0.613065 S\n0.001047 0.461730 0.200265 S\n0.998953 0.538270 0.799735 S\n0.593605 0.801098 0.942569 S\n0.406395 0.198902 0.057431 S\n0.786354 0.857135 0.017148 N\n0.213646 0.142865 0.982852 N\n0.081625 0.522642 0.349966 N\n0.918375 0.477358 0.650034 N\n0.320286 0.456024 0.352893 O\n0.679714 0.543976 0.647107 O\n0.072070 0.574438 0.153026 O\n0.927930 0.425562 0.846974 O\n0.834140 0.420672 0.200491 O\n0.165860 0.579328 0.799509 O\n0.541956 0.656185 0.903268 O\n0.458044 0.343815 0.096732 O\n0.875986 0.993293 0.028348 O\n0.124014 0.006707 0.971652 O\n0.685931 0.698387 0.143635 O\n0.314069 0.301613 0.856365 O\n0.617577 0.863326 0.846715 O\n0.382423 0.136674 0.153285 O\n0.759849 0.937305 0.234085 O\n0.240151 0.062695 0.765915 O\n0.497288 0.840981 0.019342 O\n0.502712 0.159019 0.980658 O\n0.351784 0.670035 0.322332 O\n0.648216 0.329965 0.677668 O\n0.006128 0.428405 0.408867 O\n0.993872 0.571595 0.591133 O\n0.313860 0.629694 0.512179 O\n0.686140 0.370306 0.487821 O\n0.960152 0.860721 0.186413 O\n0.039848 0.139279 0.813587 O\n0.036271 0.347912 0.148033 O\n0.963729 0.652088 0.851967 O\n",
"nsites": 58,
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"elements": [
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],
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"density": 3.9386260151140706,
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"volume": 1146.8731549700258,
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"formula_full": "Rb10 H2 W6 S8 N4 O28",
"formula_reduced": "Rb5HW3S4(NO7)2",
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"energy": -357.63526466,
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"updated_at": "2021-11-28T01:34:43.025000Z",
"spacegroup": 2
},
{
"id": "mp-1179748",
"created_at": "2022-09-04T14:42:54.687699Z",
"structure_string": "Rb2 Hg2 C4 N4 Cl2 O2\n1.0\n2.467003 -8.987314 0.000000\n2.467003 8.987314 0.000000\n0.000000 0.000000 11.009489\nRb Hg C N Cl O\n2 2 4 4 2 2\ndirect\n0.276365 0.723635 0.250000 Rb\n0.723635 0.276365 0.750000 Rb\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.887303 0.112697 0.525922 C\n0.112697 0.887303 0.474078 C\n0.887303 0.112697 0.974078 C\n0.112697 0.887303 0.025922 C\n0.822541 0.177459 0.535079 N\n0.177459 0.822541 0.464922 N\n0.822541 0.177459 0.964922 N\n0.177459 0.822541 0.035079 N\n0.946953 0.053047 0.250000 Cl\n0.053047 0.946953 0.750000 Cl\n0.674414 0.325586 0.250000 O\n0.325586 0.674414 0.750000 O\n",
"nsites": 16,
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-Hg-N-O-Rb",
"density": 2.6499640175246237,
"density_atomic": 0.0327735308177146,
"volume": 488.19884830204967,
"volume_molar": 18.375013645905188,
"formula_full": "Rb2 Hg2 C4 N4 Cl2 O2",
"formula_reduced": "RbHgC2N2ClO",
"formula_anonymous": "ABCDE2F2",
"energy": -85.92617597,
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"spacegroup": 63
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "B-H-In-O-P-Rb",
"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
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"energy": -213.9472015,
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"spacegroup": 2
},
{
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