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{
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"spacegroup": 2
},
{
"id": "mp-1219604",
"created_at": "2022-09-04T14:47:09.269307Z",
"structure_string": "Rb1 Pr1 Ti1 Nb1 O6 F1\n1.0\n3.863143 0.000000 0.000000\n0.000000 3.901046 0.000000\n0.000000 0.000000 11.282475\nRb Pr Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.504549 Rb\n0.500000 0.500000 0.999669 Pr\n0.000000 0.000000 0.794928 Ti\n0.000000 0.000000 0.204303 Nb\n0.000000 0.000000 0.644035 O\n0.000000 0.000000 0.364389 O\n0.500000 0.000000 0.835257 O\n0.500000 0.000000 0.163382 O\n0.000000 0.500000 0.160674 O\n0.000000 0.000000 0.996817 O\n0.000000 0.500000 0.831996 F\n",
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],
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"formula_full": "Rb1 Pr1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbPrTiNbO6F",
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"energy": -91.21889917,
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"spacegroup": 25
},
{
"id": "mp-1200508",
"created_at": "2022-09-04T14:42:18.031894Z",
"structure_string": "Rb2 P2 H12 C4 N8 O8\n1.0\n0.000000 -5.338267 -5.824048\n0.000000 -5.338267 5.824048\n-6.472439 5.338267 0.000000\nRb P H C N O\n2 2 12 4 8 8\ndirect\n0.263376 0.736624 0.500000 Rb\n0.013376 0.986624 0.000000 Rb\n0.586299 0.413701 0.500000 P\n0.336299 0.663701 0.000000 P\n0.093639 0.111656 0.473784 H\n0.888344 0.906361 0.526216 H\n0.869855 0.387872 0.026216 H\n0.612128 0.130145 0.973784 H\n0.174161 0.371522 0.600956 H\n0.628478 0.825839 0.399044 H\n0.823205 0.520566 0.899044 H\n0.479434 0.176795 0.100956 H\n0.311895 0.418584 0.086385 H\n0.581416 0.688105 0.913615 H\n0.475510 0.082199 0.413615 H\n0.917801 0.524490 0.586385 H\n0.203057 0.248828 0.779709 C\n0.751172 0.796943 0.220291 C\n0.673348 0.219119 0.720291 C\n0.780881 0.326652 0.279709 C\n0.176625 0.246289 0.608446 N\n0.753711 0.823375 0.391554 N\n0.818179 0.387843 0.891554 N\n0.612157 0.181821 0.108446 N\n0.279144 0.429763 0.959007 N\n0.570237 0.720856 0.040993 N\n0.570138 0.220756 0.540993 N\n0.779244 0.429862 0.459007 N\n0.162508 0.088395 0.777027 O\n0.911605 0.837492 0.222973 O\n0.635480 0.061367 0.722973 O\n0.938633 0.364520 0.277027 O\n0.651204 0.606343 0.696208 O\n0.393657 0.348796 0.303792 O\n0.204996 0.660136 0.803792 O\n0.339864 0.795004 0.196208 O\n",
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"formula_full": "Rb2 P2 H12 C4 N8 O8",
"formula_reduced": "RbPH6C2(NO)4",
"formula_anonymous": "ABC2D4E4F6",
"energy": -237.65570338,
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"updated_at": "2021-11-28T01:35:42.845000Z",
"spacegroup": 43
},
{
"id": "mp-1219593",
"created_at": "2022-09-04T14:39:59.121638Z",
"structure_string": "Rb1 Nd1 Ti1 Nb1 O6 F1\n1.0\n3.852741 0.000000 0.000000\n0.000000 3.852741 0.000000\n0.000000 0.000000 11.351298\nRb Nd Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.510669 Rb\n0.500000 0.500000 0.975345 Nd\n0.000000 0.000000 0.790618 Ti\n0.000000 0.000000 0.208965 Nb\n0.000000 0.000000 0.640785 O\n0.000000 0.000000 0.367052 O\n0.500000 0.000000 0.844383 O\n0.000000 0.500000 0.844383 O\n0.500000 0.000000 0.158464 O\n0.000000 0.500000 0.158464 O\n0.000000 0.000000 0.000872 F\n",
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"elements": [
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],
"chemical_system": "F-Nb-Nd-O-Rb-Ti",
"density": 4.784466104929057,
"density_atomic": 0.06528411645345579,
"volume": 168.49427697841992,
"volume_molar": 9.224511392895204,
"formula_full": "Rb1 Nd1 Ti1 Nb1 O6 F1",
"formula_reduced": "RbNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -92.35610441,
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"updated_at": "2021-11-28T01:34:44.201000Z",
"spacegroup": 99
},
{
"id": "mp-1195156",
"created_at": "2022-09-04T14:45:13.894482Z",
"structure_string": "Rb4 Nb6 H22 C10 Cl12 O16\n1.0\n9.714865 0.000000 0.000000\n1.606597 10.255461 0.000000\n3.769988 4.062799 11.146400\nRb Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.695375 0.866725 0.799958 Rb\n0.304625 0.133275 0.200042 Rb\n0.262719 0.997096 0.907013 Rb\n0.737281 0.002904 0.092987 Rb\n0.027612 0.627975 0.585410 Nb\n0.972388 0.372025 0.414590 Nb\n0.154912 0.356687 0.569623 Nb\n0.845088 0.643313 0.430377 Nb\n0.837509 0.400202 0.651126 Nb\n0.162491 0.599798 0.348874 Nb\n0.999406 0.870045 0.864988 H\n0.000594 0.129955 0.135012 H\n0.422474 0.602599 0.796848 H\n0.577526 0.397401 0.203152 H\n0.414491 0.493926 0.947730 H\n0.585509 0.506074 0.052270 H\n0.258528 0.598619 0.911904 H\n0.741472 0.401381 0.088096 H\n0.259796 0.807708 0.623813 H\n0.740204 0.192292 0.376187 H\n0.438944 0.128298 0.521448 H\n0.561056 0.871702 0.478552 H\n0.501326 0.278525 0.759934 H\n0.498674 0.721475 0.240066 H\n0.928619 0.647868 0.936994 H\n0.071381 0.352132 0.063006 H\n0.005003 0.670019 0.042530 H\n0.994997 0.329981 0.957470 H\n0.813978 0.678811 0.068610 H\n0.186022 0.321189 0.931390 H\n0.394553 0.698827 0.991083 H\n0.605447 0.301173 0.008917 H\n0.377195 0.594495 0.891161 C\n0.622805 0.405505 0.108839 C\n0.154210 0.817022 0.688211 C\n0.845790 0.182978 0.311789 C\n0.416341 0.121018 0.616546 C\n0.583659 0.878982 0.383454 C\n0.544624 0.245238 0.839740 C\n0.455376 0.754762 0.160260 C\n0.916270 0.705004 0.998736 C\n0.083730 0.294996 0.001264 C\n0.840106 0.533669 0.780480 Cl\n0.159894 0.466331 0.219520 Cl\n0.217041 0.485971 0.680556 Cl\n0.782959 0.514029 0.319444 Cl\n0.989910 0.212081 0.759748 Cl\n0.010090 0.787919 0.240252 Cl\n0.222884 0.769496 0.423295 Cl\n0.777116 0.230504 0.576705 Cl\n0.851451 0.821421 0.518384 Cl\n0.148549 0.178579 0.481616 Cl\n0.372923 0.449998 0.405061 Cl\n0.627077 0.550002 0.594939 Cl\n0.045180 0.765100 0.683287 O\n0.954820 0.234900 0.316713 O\n0.149336 0.877136 0.760070 O\n0.850664 0.122864 0.239930 O\n0.313881 0.203427 0.652818 O\n0.686119 0.796573 0.347182 O\n0.488602 0.035680 0.681572 O\n0.511398 0.964320 0.318428 O\n0.669799 0.288472 0.823389 O\n0.330201 0.711528 0.176611 O\n0.470976 0.170149 0.938597 O\n0.529024 0.829851 0.061403 O\n0.912616 0.852186 0.937108 O\n0.087384 0.147814 0.062892 O\n0.427630 0.708250 0.906114 O\n0.572370 0.291750 0.093886 O\n",
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"elements": [
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],
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"density": 2.576393647047338,
"density_atomic": 0.0630335052460837,
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"formula_full": "Rb4 Nb6 H22 C10 Cl12 O16",
"formula_reduced": "Rb2Nb3H11C5(Cl3O4)2",
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},
{
"id": "mp-766230",
"created_at": "2022-09-04T14:40:14.127167Z",
"structure_string": "Rb4 Na2 Zn4 H10 C8 O28\n1.0\n11.581022 0.000000 0.000000\n0.000000 5.247233 0.000000\n0.000000 4.868720 10.842193\nRb Na Zn H C O\n4 2 4 10 8 28\ndirect\n0.834166 0.042829 0.923888 Rb\n0.334166 0.957171 0.576112 Rb\n0.665834 0.042829 0.423888 Rb\n0.165834 0.957171 0.076112 Rb\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.600981 0.668055 0.797643 Zn\n0.100981 0.331945 0.702357 Zn\n0.899019 0.668055 0.297643 Zn\n0.399019 0.331945 0.202357 Zn\n0.000000 0.500000 0.000000 H\n0.299034 0.060122 0.818623 H\n0.328431 0.378728 0.773877 H\n0.828431 0.621272 0.726123 H\n0.799034 0.939878 0.681377 H\n0.500000 0.500000 0.500000 H\n0.200966 0.060122 0.318623 H\n0.171569 0.378728 0.273877 H\n0.671569 0.621272 0.226123 H\n0.700966 0.939878 0.181377 H\n0.376339 0.570072 0.934568 C\n0.071940 0.712238 0.819080 C\n0.571940 0.287762 0.680920 C\n0.876339 0.429928 0.565432 C\n0.123661 0.570072 0.434568 C\n0.428060 0.712238 0.319080 C\n0.928060 0.287762 0.180920 C\n0.623661 0.429928 0.065432 C\n0.615029 0.666723 0.966997 O\n0.337600 0.789539 0.943676 O\n0.040696 0.477870 0.910422 O\n0.409709 0.572794 0.829047 O\n0.064001 0.944471 0.832015 O\n0.609756 0.298309 0.781094 O\n0.780995 0.751005 0.749871 O\n0.280995 0.248995 0.750129 O\n0.109756 0.701691 0.718906 O\n0.909709 0.427206 0.670953 O\n0.564001 0.055529 0.667985 O\n0.540696 0.522130 0.589578 O\n0.837600 0.210461 0.556324 O\n0.115029 0.333277 0.533003 O\n0.884971 0.666723 0.466997 O\n0.162400 0.789539 0.443676 O\n0.459304 0.477870 0.410422 O\n0.435999 0.944471 0.332015 O\n0.090291 0.572794 0.329047 O\n0.890244 0.298309 0.281094 O\n0.719005 0.751005 0.249871 O\n0.219005 0.248995 0.250129 O\n0.390244 0.701691 0.218906 O\n0.935999 0.055529 0.167985 O\n0.590291 0.427206 0.170953 O\n0.959304 0.522130 0.089578 O\n0.662400 0.210461 0.056324 O\n0.384971 0.333277 0.033003 O\n",
"nsites": 56,
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"elements": [
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],
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"formula_full": "Rb4 Na2 Zn4 H10 C8 O28",
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"spacegroup": 14
},
{
"id": "mp-1197419",
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"structure_string": "Rb12 Na2 U6 Si8 O40 F2\n1.0\n11.260216 0.000000 0.000000\n0.000000 13.842942 0.000000\n0.000000 0.000000 7.948510\nRb Na U Si O F\n12 2 6 8 40 2\ndirect\n0.814212 0.442892 0.746954 Rb\n0.185788 0.557108 0.746954 Rb\n0.314212 0.057108 0.753046 Rb\n0.685788 0.942892 0.753046 Rb\n0.185788 0.557108 0.253046 Rb\n0.814212 0.442892 0.253046 Rb\n0.685788 0.942892 0.246954 Rb\n0.314212 0.057108 0.246954 Rb\n0.070111 0.300235 0.000000 Rb\n0.929889 0.699765 0.000000 Rb\n0.570111 0.199765 0.500000 Rb\n0.429889 0.800235 0.500000 Rb\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.111628 0.272857 0.500000 U\n0.888372 0.727143 0.500000 U\n0.611628 0.227143 0.000000 U\n0.388372 0.772857 0.000000 U\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.858997 0.175195 0.696673 Si\n0.141003 0.824805 0.696673 Si\n0.358997 0.324805 0.803327 Si\n0.641003 0.675195 0.803327 Si\n0.141003 0.824805 0.303327 Si\n0.858997 0.175195 0.303327 Si\n0.641003 0.675195 0.196673 Si\n0.358997 0.324805 0.196673 Si\n0.823401 0.140485 0.500000 O\n0.176599 0.859515 0.500000 O\n0.323401 0.359515 0.000000 O\n0.676599 0.640485 0.000000 O\n0.739497 0.218982 0.785528 O\n0.260503 0.781018 0.785528 O\n0.239497 0.281018 0.714472 O\n0.760503 0.718982 0.714472 O\n0.260503 0.781018 0.214472 O\n0.739497 0.218982 0.214472 O\n0.760503 0.718982 0.285528 O\n0.239497 0.281018 0.285528 O\n0.960317 0.259997 0.684561 O\n0.039683 0.740003 0.684561 O\n0.460317 0.240003 0.815439 O\n0.539683 0.759997 0.815439 O\n0.039683 0.740003 0.315439 O\n0.960317 0.259997 0.315439 O\n0.539683 0.759997 0.184561 O\n0.460317 0.240003 0.184561 O\n0.903448 0.077219 0.792355 O\n0.096552 0.922781 0.792355 O\n0.403448 0.422781 0.707645 O\n0.596552 0.577219 0.707645 O\n0.096552 0.922781 0.207645 O\n0.903448 0.077219 0.207645 O\n0.596552 0.577219 0.292355 O\n0.403448 0.422781 0.292355 O\n0.130266 0.137315 0.500000 O\n0.869734 0.862685 0.500000 O\n0.630266 0.362685 0.000000 O\n0.369734 0.637315 0.000000 O\n0.095175 0.407289 0.500000 O\n0.904825 0.592711 0.500000 O\n0.595175 0.092711 0.000000 O\n0.404825 0.907289 0.000000 O\n0.879552 0.906846 0.000000 O\n0.120448 0.093154 0.000000 O\n0.379552 0.593154 0.500000 O\n0.620448 0.406846 0.500000 O\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
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}