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{
"id": "mp-560093",
"created_at": "2022-09-04T14:43:11.696237Z",
"structure_string": "Sr10 Sm6 Al6 Si30 N54 O7\n1.0\n0.000000 8.537184 16.771194\n4.984266 0.000000 16.771194\n4.984266 8.537184 0.000000\nSr Sm Al Si N O\n10 6 6 30 54 7\ndirect\n0.339053 0.660947 0.982662 Sr\n0.017338 0.982662 0.660947 Sr\n0.658270 0.644446 0.012782 Sr\n0.027050 0.678923 0.972950 Sr\n0.863049 0.136951 0.136951 Sr\n0.355554 0.341730 0.315498 Sr\n0.321077 0.972950 0.678923 Sr\n0.987218 0.315498 0.341730 Sr\n0.684502 0.012782 0.644446 Sr\n0.491817 0.508183 0.508183 Sr\n0.289672 0.317970 0.710328 Sm\n0.050663 0.335469 0.949337 Sm\n0.682030 0.710328 0.317970 Sm\n0.941569 0.558431 0.558431 Sm\n0.664531 0.949337 0.335469 Sm\n0.441569 0.058431 0.058431 Sm\n0.262273 0.558183 0.090785 Al\n0.441817 0.737727 0.911241 Al\n0.132079 0.760188 0.867921 Al\n0.909215 0.911241 0.737727 Al\n0.239812 0.867921 0.760188 Al\n0.088759 0.090785 0.558183 Al\n0.570259 0.524987 0.121323 Si\n0.515418 0.956186 0.666743 Si\n0.878677 0.216569 0.429741 Si\n0.224311 0.872848 0.281972 Si\n0.929382 0.249934 0.893866 Si\n0.620870 0.281972 0.872848 Si\n0.010184 0.652732 0.310018 Si\n0.750066 0.070618 0.073182 Si\n0.337365 0.320855 0.009437 Si\n0.861653 0.666743 0.956186 Si\n0.475013 0.429741 0.216569 Si\n0.127152 0.775689 0.379130 Si\n0.347268 0.989816 0.972934 Si\n0.242973 0.566355 0.578830 Si\n0.990563 0.667656 0.662635 Si\n0.332344 0.009437 0.320855 Si\n0.582699 0.224244 0.417301 Si\n0.783431 0.121323 0.524987 Si\n0.106134 0.073182 0.070618 Si\n0.689982 0.972934 0.989816 Si\n0.718028 0.379130 0.775689 Si\n0.421170 0.388158 0.757027 Si\n0.027066 0.310018 0.652732 Si\n0.043814 0.484582 0.138347 Si\n0.926818 0.893866 0.249934 Si\n0.333257 0.138347 0.484582 Si\n0.433645 0.757027 0.388158 Si\n0.775756 0.417301 0.224244 Si\n0.679145 0.662635 0.667656 Si\n0.611842 0.578830 0.566355 Si\n0.863712 0.484833 0.644777 N\n0.070680 0.068479 0.756175 N\n0.929701 0.643627 0.286980 N\n0.355223 0.993322 0.136288 N\n0.484498 0.965044 0.515502 N\n0.293643 0.588823 0.219629 N\n0.434013 0.724108 0.565987 N\n0.632247 0.367753 0.856779 N\n0.515167 0.136288 0.993322 N\n0.411177 0.706357 0.102095 N\n0.143221 0.856779 0.367753 N\n0.764216 0.082725 0.235784 N\n0.175221 0.530989 0.633799 N\n0.503306 0.787753 0.858106 N\n0.366574 0.075026 0.316868 N\n0.469011 0.824779 0.340009 N\n0.356373 0.070299 0.860309 N\n0.074456 0.060475 0.258542 N\n0.924974 0.633426 0.758468 N\n0.977256 0.303550 0.836852 N\n0.606528 0.258542 0.060475 N\n0.139691 0.286980 0.643627 N\n0.104666 0.756175 0.068479 N\n0.141894 0.149165 0.496694 N\n0.163148 0.117658 0.022744 N\n0.433825 0.406038 0.396994 N\n0.683132 0.758468 0.633426 N\n0.113398 0.745175 0.556866 N\n0.593962 0.566175 0.236857 N\n0.763143 0.396994 0.406038 N\n0.552908 0.447092 0.217145 N\n0.443134 0.415439 0.886602 N\n0.212247 0.496694 0.149165 N\n0.254825 0.886602 0.415439 N\n0.659991 0.633799 0.530989 N\n0.897905 0.219629 0.588823 N\n0.850835 0.858106 0.787753 N\n0.741458 0.393472 0.925544 N\n0.275892 0.565987 0.724108 N\n0.882342 0.836852 0.303550 N\n0.241532 0.316868 0.075026 N\n0.584561 0.556866 0.745175 N\n0.006678 0.644777 0.484833 N\n0.696450 0.022744 0.117658 N\n0.782855 0.217145 0.447092 N\n0.366201 0.340009 0.824779 N\n0.243825 0.895334 0.929320 N\n0.780371 0.102095 0.706357 N\n0.939525 0.925544 0.393472 N\n0.603006 0.236857 0.566175 N\n0.917275 0.235784 0.082725 N\n0.931521 0.929320 0.895334 N\n0.034956 0.515502 0.965044 N\n0.713020 0.860309 0.070299 N\n0.792597 0.636193 0.027478 O\n0.529792 0.179658 0.470208 O\n0.363807 0.207403 0.456267 O\n0.215357 0.784643 0.784643 O\n0.543733 0.027478 0.636193 O\n0.972522 0.456267 0.207403 O\n0.820342 0.470208 0.179658 O\n",
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"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sm-Sr",
"density": 4.247873135888594,
"density_atomic": 0.07917145232359157,
"volume": 1427.282141271623,
"volume_molar": 7.606454830948601,
"formula_full": "Sr10 Sm6 Al6 Si30 N54 O7",
"formula_reduced": "Sr10Sm6Al6Si30N54O7",
"formula_anonymous": "A6B6C7D10E30F54",
"energy": -903.03261265,
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"updated_at": "2021-11-28T01:36:05.052000Z",
"spacegroup": 42
},
{
"id": "mp-1233942",
"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
"nsites": 31,
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"elements": [
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"F"
],
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"density": 4.295150284543405,
"density_atomic": 0.060554415437241604,
"volume": 511.93624405685654,
"volume_molar": 9.945006844697106,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
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"energy": -207.77950115,
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"updated_at": "2021-11-28T01:36:04.340000Z",
"spacegroup": 38
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{
"id": "mp-772414",
"created_at": "2022-09-04T14:43:11.301751Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.784662 0.000000 0.000000\n-0.120072 8.862248 0.000000\n-0.033357 -0.143716 10.247530\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.241299 0.916706 0.879230 Na\n0.244277 0.917046 0.378355 Na\n0.998812 0.744562 0.623958 Na\n0.499887 0.743186 0.622832 Na\n0.501054 0.744848 0.125917 Na\n0.501102 0.254797 0.875100 Na\n0.502002 0.255638 0.377271 Na\n0.998744 0.254017 0.376381 Na\n0.026298 0.725044 0.115960 Li\n0.977394 0.271655 0.883370 Li\n0.760158 0.091885 0.628049 Li\n0.764997 0.088632 0.125437 Li\n0.751892 0.640112 0.889931 Mn\n0.752123 0.636951 0.387197 Mn\n0.247379 0.358048 0.613018 Mn\n0.246467 0.356161 0.110125 Mn\n0.244766 0.585613 0.854813 P\n0.246118 0.590715 0.351117 P\n0.753172 0.403547 0.649797 P\n0.753335 0.408707 0.145587 P\n0.759029 0.956043 0.867362 C\n0.751246 0.948212 0.363490 C\n0.249162 0.058226 0.634193 C\n0.240112 0.051901 0.131761 C\n0.253315 0.913342 0.645028 O\n0.225864 0.906523 0.140589 O\n0.747915 0.916686 0.989113 O\n0.752696 0.913535 0.487139 O\n0.752435 0.852084 0.775127 O\n0.755117 0.842690 0.273819 O\n0.068591 0.683453 0.902225 O\n0.435427 0.670984 0.899965 O\n0.067412 0.681696 0.401507 O\n0.434764 0.684086 0.387628 O\n0.243704 0.574015 0.702512 O\n0.747435 0.563625 0.589507 O\n0.230811 0.575445 0.198374 O\n0.769356 0.571536 0.090208 O\n0.230312 0.422397 0.908197 O\n0.769121 0.423297 0.801824 O\n0.252665 0.430048 0.409030 O\n0.756156 0.423868 0.297491 O\n0.566038 0.307970 0.614637 O\n0.929410 0.308198 0.600973 O\n0.562695 0.323099 0.102086 O\n0.926360 0.306253 0.099501 O\n0.246224 0.145165 0.737418 O\n0.245339 0.137534 0.236548 O\n0.247411 0.119728 0.519100 O\n0.249931 0.116595 0.018634 O\n0.776248 0.096322 0.834440 O\n0.746422 0.087573 0.327125 O\n",
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
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"spacegroup": 1
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{
"id": "mp-1201289",
"created_at": "2022-09-04T14:43:05.122016Z",
"structure_string": "K2 Ca1 Zr1 H16 C8 O24\n1.0\n0.000000 0.000000 -9.089330\n-5.735056 5.735056 -4.544665\n5.735056 5.735056 -4.544665\nK Ca Zr H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.000000 0.000000 K\n0.250000 0.500000 0.500000 K\n0.750000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zr\n0.750229 0.842297 0.638034 H\n0.230560 0.157703 0.361966 H\n0.611737 0.638034 0.157703 H\n0.407474 0.361966 0.842297 H\n0.871103 0.931423 0.607543 H\n0.410069 0.068577 0.392457 H\n0.521354 0.607543 0.068577 H\n0.197474 0.392457 0.931423 H\n0.230166 0.895598 0.422122 H\n0.547885 0.104402 0.577878 H\n0.347712 0.422122 0.104402 H\n0.874237 0.577878 0.895598 H\n0.134667 0.862674 0.339956 H\n0.337297 0.137326 0.660044 H\n0.525377 0.339956 0.137326 H\n0.002659 0.660044 0.862674 H\n0.417879 0.781207 0.775308 C\n0.974394 0.218793 0.224692 C\n0.806813 0.775308 0.218793 C\n0.800914 0.224692 0.781207 C\n0.306476 0.724958 0.738332 C\n0.769765 0.275042 0.261668 C\n0.955193 0.738332 0.275042 C\n0.968566 0.261668 0.724958 C\n0.315512 0.895142 0.884378 O\n0.095032 0.104858 0.115622 O\n0.800110 0.884378 0.104858 O\n0.789346 0.115622 0.895142 O\n0.125848 0.803867 0.820941 O\n0.750657 0.196133 0.179059 O\n0.053211 0.820941 0.196133 O\n0.070285 0.179059 0.803867 O\n0.592992 0.715016 0.699824 O\n0.007832 0.284984 0.300176 O\n0.707184 0.699824 0.284984 O\n0.691992 0.300176 0.715016 O\n0.393220 0.612130 0.637587 O\n0.642937 0.387870 0.362413 O\n0.969193 0.637587 0.387870 O\n0.994650 0.362413 0.612130 O\n0.740785 0.947212 0.654786 O\n0.342783 0.052788 0.345214 O\n0.604429 0.654786 0.052788 O\n0.312003 0.345214 0.947212 O\n0.144542 0.848993 0.443369 O\n0.436904 0.151007 0.556631 O\n0.412089 0.443369 0.151007 O\n0.006465 0.556631 0.848993 O\n",
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"formula_full": "K2 Ca1 Zr1 H16 C8 O24",
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{
"id": "mp-1177823",
"created_at": "2022-09-04T14:42:19.116055Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n5.433073 0.000000 0.000000\n-2.056847 7.095623 0.000000\n-1.954744 -3.227232 9.470224\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.475709 0.050552 0.872965 Li\n0.975900 0.549819 0.373345 Li\n0.024100 0.450181 0.626655 Li\n0.524291 0.949448 0.127035 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.476343 0.606137 0.838021 P\n0.023837 0.894220 0.661896 P\n0.976163 0.105780 0.338104 P\n0.523657 0.393863 0.161979 P\n0.621492 0.342582 0.680463 H\n0.121328 0.839374 0.180948 H\n0.878672 0.160626 0.819052 H\n0.378508 0.657418 0.319537 H\n0.869912 0.196507 0.918501 O\n0.369415 0.694175 0.419001 O\n0.658659 0.483866 0.863560 O\n0.308459 0.995919 0.654719 O\n0.159869 0.983353 0.363094 O\n0.809287 0.493676 0.153641 O\n0.434475 0.613756 0.684111 O\n0.602243 0.823875 0.943169 O\n0.933306 0.113952 0.185040 O\n0.101886 0.322974 0.443753 O\n0.898114 0.677026 0.556247 O\n0.066694 0.886048 0.814960 O\n0.397757 0.176125 0.056831 O\n0.565525 0.386244 0.315889 O\n0.190713 0.506324 0.846359 O\n0.840131 0.016647 0.636906 O\n0.691541 0.004081 0.345281 O\n0.341341 0.516134 0.136440 O\n0.630585 0.305825 0.580999 O\n0.130088 0.803493 0.081499 O\n",
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"formula_full": "Li4 V2 Fe2 P4 H4 O20",
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{
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"updated_at": "2021-11-28T01:35:48.363000Z",
"spacegroup": 4
},
{
"id": "mp-1200614",
"created_at": "2022-09-04T14:42:19.133211Z",
"structure_string": "P2 H18 C4 S2 N8 O8\n1.0\n4.603745 0.000000 0.000000\n0.575489 8.351213 0.000000\n1.011647 0.364293 11.836096\nP H C S N O\n2 18 4 2 8 8\ndirect\n0.724655 0.342213 0.392454 P\n0.275345 0.657787 0.607546 P\n0.671168 0.407542 0.570150 H\n0.328832 0.592458 0.429850 H\n0.287797 0.245575 0.364627 H\n0.712203 0.754425 0.635373 H\n0.843803 0.627186 0.266701 H\n0.156197 0.372814 0.733299 H\n0.081975 0.420647 0.194211 H\n0.918025 0.579353 0.805789 H\n0.304213 0.434761 0.067374 H\n0.695787 0.565239 0.932626 H\n0.640518 0.994732 0.369635 H\n0.359482 0.005268 0.630365 H\n0.671961 0.786766 0.395823 H\n0.328039 0.213234 0.604177 H\n0.974650 0.101793 0.228841 H\n0.025350 0.898207 0.771159 H\n0.133202 0.967803 0.121181 H\n0.866798 0.032197 0.878819 H\n0.151335 0.650498 0.130058 C\n0.848665 0.349502 0.869942 C\n0.897532 0.864990 0.251123 C\n0.102468 0.135010 0.748877 C\n0.338960 0.762933 0.032013 S\n0.661040 0.237067 0.967987 S\n0.964757 0.710293 0.218864 N\n0.035243 0.289707 0.781136 N\n0.165490 0.490836 0.127664 N\n0.834510 0.509164 0.872336 N\n0.715643 0.882771 0.343920 N\n0.284357 0.117229 0.656080 N\n0.000120 0.990346 0.193706 N\n0.999880 0.009654 0.806294 N\n0.593315 0.505389 0.354276 O\n0.406685 0.494611 0.645724 O\n0.993784 0.280359 0.317975 O\n0.006216 0.719641 0.682025 O\n0.817829 0.342063 0.517968 O\n0.182171 0.657937 0.482032 O\n0.487387 0.210834 0.395529 O\n0.512613 0.789166 0.604471 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"N",
"O"
],
"chemical_system": "C-H-N-O-P-S",
"density": 1.5775282041700665,
"density_atomic": 0.09229538603137735,
"volume": 455.0606677751085,
"volume_molar": 6.524855704003094,
"formula_full": "P2 H18 C4 S2 N8 O8",
"formula_reduced": "PH9C2S(NO)4",
"formula_anonymous": "ABC2D4E4F9",
"energy": -263.75978932,
"energy_per_atom": -6.279994983809523,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -254.36978932,
"band_gap": 3.3231,
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"updated_at": "2021-11-28T01:35:46.290000Z",
"spacegroup": 2
},
{
"id": "mp-754810",
"created_at": "2022-09-04T14:42:28.771895Z",
"structure_string": "Li2 Mn1 V1 P2 H2 O10\n1.0\n5.501967 -0.048545 -0.133190\n-2.159870 7.007774 0.124176\n-0.765502 -1.863735 4.752667\nLi Mn V P H O\n2 1 1 2 2 10\ndirect\n0.388208 0.825304 0.743389 Li\n0.611941 0.174716 0.256564 Li\n0.999986 0.500172 0.000438 Mn\n0.000005 0.999949 0.000029 V\n0.367056 0.233994 0.672323 P\n0.632697 0.765942 0.327614 P\n0.074581 0.345320 0.357796 H\n0.925604 0.654704 0.642154 H\n0.041300 0.719888 0.841032 O\n0.222428 0.383888 0.710430 O\n0.333379 0.662828 0.304707 O\n0.258587 0.072375 0.367138 O\n0.337925 0.115716 0.881742 O\n0.662164 0.884223 0.118349 O\n0.741549 0.927604 0.632655 O\n0.666339 0.337045 0.694953 O\n0.777621 0.616271 0.289648 O\n0.958628 0.280060 0.159040 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1227331460684864,
"density_atomic": 0.09848153417481077,
"volume": 182.7753817080966,
"volume_molar": 6.114994867271594,
"formula_full": "Li2 Mn1 V1 P2 H2 O10",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -132.4968321,
"energy_per_atom": -7.360935116666667,
"energy_above_hull": null,
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"energy_uncorrected": -122.2588321,
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"updated_at": "2021-11-28T01:35:51.758000Z",
"spacegroup": 2
}
]
}