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{
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"results": [
{
"id": "mp-1194363",
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"structure_string": "V6 N4 O16\n1.0\n9.040527 0.000000 0.000000\n0.000000 9.040527 0.000000\n0.000000 0.000000 5.191414\nV N O\n6 4 16\ndirect\n0.500000 0.500000 0.996344 V\n0.000000 0.000000 0.996344 V\n0.366503 0.133497 0.003161 V\n0.633497 0.866503 0.003161 V\n0.866503 0.366503 0.003161 V\n0.133497 0.633497 0.003161 V\n0.175382 0.324618 0.514599 N\n0.824618 0.675382 0.514599 N\n0.675382 0.175382 0.514599 N\n0.324618 0.824618 0.514599 N\n0.500000 0.500000 0.305912 O\n0.000000 0.000000 0.305912 O\n0.374837 0.125163 0.319521 O\n0.625163 0.874837 0.319521 O\n0.874837 0.374837 0.319521 O\n0.125163 0.625163 0.319521 O\n0.414134 0.314926 0.909866 O\n0.585866 0.685074 0.909866 O\n0.914134 0.185074 0.909866 O\n0.085866 0.814926 0.909866 O\n0.685074 0.414134 0.909866 O\n0.314926 0.585866 0.909866 O\n0.814926 0.914134 0.909866 O\n0.185074 0.085866 0.909866 O\n0.000000 0.500000 0.886719 O\n0.500000 0.000000 0.886719 O\n",
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{
"id": "mp-1195048",
"created_at": "2022-09-04T14:48:29.138613Z",
"structure_string": "Na2 Ca2 Mn6 Si10 H2 O30\n1.0\n0.003508 0.479991 -6.865250\n-7.779435 -0.257528 0.567074\n3.941448 11.463992 -0.361136\nNa Ca Mn Si H O\n2 2 6 10 2 30\ndirect\n0.362037 0.526877 0.860579 Na\n0.637963 0.473123 0.139421 Na\n0.281361 0.706450 0.474977 Ca\n0.718639 0.293550 0.525023 Ca\n0.133611 0.864147 0.056406 Mn\n0.866389 0.135853 0.943594 Mn\n0.063025 0.939628 0.348611 Mn\n0.936975 0.060372 0.651389 Mn\n0.170921 0.810194 0.766342 Mn\n0.829079 0.189806 0.233658 Mn\n0.356472 0.206900 0.945617 Si\n0.643528 0.793100 0.054383 Si\n0.422877 0.129617 0.673431 Si\n0.577123 0.870383 0.326569 Si\n0.214708 0.355564 0.551454 Si\n0.785292 0.644436 0.448546 Si\n0.299025 0.273818 0.278564 Si\n0.700975 0.726182 0.721436 Si\n0.119796 0.487952 0.146373 Si\n0.880204 0.512048 0.853627 Si\n0.477850 0.819538 0.891425 H\n0.522150 0.180462 0.108575 H\n0.555868 0.178716 0.998751 O\n0.444132 0.821284 0.001249 O\n0.178692 0.053068 0.936559 O\n0.821308 0.946932 0.063441 O\n0.418249 0.232917 0.817977 O\n0.581751 0.767083 0.182023 O\n0.249173 0.970391 0.647038 O\n0.750827 0.029609 0.352962 O\n0.358937 0.924251 0.383226 O\n0.641063 0.075749 0.616774 O\n0.378026 0.302064 0.626048 O\n0.621974 0.697936 0.373952 O\n0.167235 0.569700 0.611298 O\n0.832765 0.430300 0.388703 O\n0.032795 0.205923 0.529975 O\n0.967205 0.794077 0.470025 O\n0.335359 0.345610 0.421172 O\n0.664641 0.654390 0.578828 O\n0.134165 0.107660 0.236571 O\n0.865835 0.892340 0.763429 O\n0.486159 0.782791 0.792376 O\n0.513841 0.217209 0.207624 O\n0.235330 0.462721 0.257782 O\n0.764670 0.537279 0.742218 O\n0.076650 0.702333 0.176885 O\n0.923350 0.297667 0.823115 O\n0.069904 0.654930 0.880593 O\n0.930096 0.345070 0.119407 O\n0.282226 0.416094 0.029648 O\n0.717774 0.583906 0.970352 O\n",
"nsites": 52,
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"elements": [
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"Ca",
"Mn",
"Si",
"H",
"O"
],
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"density_atomic": 0.08595047158692178,
"volume": 604.9995891809897,
"volume_molar": 7.006524395750178,
"formula_full": "Na2 Ca2 Mn6 Si10 H2 O30",
"formula_reduced": "NaCaMn3Si5HO15",
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"energy": -419.56012364,
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"updated_at": "2021-11-28T01:39:21.422000Z",
"spacegroup": 2
},
{
"id": "mp-1351567",
"created_at": "2022-09-04T14:48:29.151320Z",
"structure_string": "Cu1 H44 C12 N8 Cl2 O10\n1.0\n-9.595281 0.000000 0.000000\n-0.513032 -9.605972 0.000000\n4.797736 2.326641 8.074682\nCu H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.965734 0.381724 0.245775 H\n0.034266 0.618276 0.754225 H\n0.137383 0.298841 0.088076 H\n0.862617 0.701159 0.911924 H\n0.682336 0.623256 0.257968 H\n0.317664 0.376744 0.742032 H\n0.803546 0.689028 0.312526 H\n0.196454 0.310972 0.687474 H\n0.769655 0.313686 0.056665 H\n0.230345 0.686314 0.943335 H\n0.806580 0.364905 0.897554 H\n0.193420 0.635095 0.102446 H\n0.321058 0.202999 0.409548 H\n0.678942 0.797001 0.590452 H\n0.225223 0.091591 0.499908 H\n0.774777 0.908409 0.500092 H\n0.366966 0.169334 0.094912 H\n0.633034 0.830666 0.905088 H\n0.328021 0.052407 0.986533 H\n0.671979 0.947593 0.013467 H\n0.494763 0.342196 0.894454 H\n0.505237 0.657804 0.105546 H\n0.547704 0.502964 0.828866 H\n0.452296 0.497036 0.171134 H\n0.627825 0.350417 0.413818 H\n0.372175 0.649583 0.586182 H\n0.623950 0.508055 0.556074 H\n0.376050 0.491945 0.443926 H\n0.986837 0.141235 0.362823 H\n0.013163 0.858765 0.637177 H\n0.836586 0.139055 0.303831 H\n0.163414 0.860945 0.696169 H\n0.701101 0.132869 0.786227 H\n0.298899 0.867131 0.213773 H\n0.909140 0.136555 0.639391 H\n0.090860 0.863445 0.360609 H\n0.824304 0.507455 0.634603 H\n0.175696 0.492545 0.365397 H\n0.979349 0.350451 0.552399 H\n0.020651 0.649549 0.447601 H\n0.500827 0.131358 0.704198 H\n0.499173 0.868642 0.295802 H\n0.560537 0.136587 0.498364 H\n0.439463 0.863413 0.501636 H\n0.574322 0.384195 0.790525 C\n0.425678 0.615805 0.209475 C\n0.650553 0.389056 0.515065 C\n0.349447 0.610944 0.484935 C\n0.858361 0.178167 0.405393 C\n0.141639 0.821833 0.594607 C\n0.780925 0.173993 0.681148 C\n0.219075 0.826007 0.318852 C\n0.851544 0.388751 0.593881 C\n0.148456 0.611249 0.406119 C\n0.581346 0.173690 0.600895 C\n0.418654 0.826310 0.399105 C\n0.746045 0.334124 0.736650 N\n0.253955 0.665876 0.263350 N\n0.540890 0.333787 0.656174 N\n0.459110 0.666213 0.343826 N\n0.824326 0.338411 0.454896 N\n0.175674 0.661589 0.545104 N\n0.753204 0.118391 0.543555 N\n0.246796 0.881609 0.456445 N\n0.548871 0.191981 0.178400 Cl\n0.451129 0.808019 0.821600 Cl\n0.054070 0.388061 0.136265 O\n0.945930 0.611939 0.863735 O\n0.799547 0.613754 0.226079 O\n0.200453 0.386246 0.773921 O\n0.850774 0.351849 0.969198 O\n0.149226 0.648151 0.030802 O\n0.220504 0.197266 0.510610 O\n0.779496 0.802734 0.489390 O\n0.293418 0.154837 0.051254 O\n0.706582 0.845163 0.948746 O\n",
"nsites": 77,
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"elements": [
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"N",
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"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.3274711640877244,
"density_atomic": 0.10345852521110674,
"volume": 744.2595942952191,
"volume_molar": 5.820826024449743,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
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"energy": -268.91636795,
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"updated_at": "2021-11-28T01:39:50.768000Z",
"spacegroup": 2
},
{
"id": "mp-1174622",
"created_at": "2022-09-04T14:48:29.130829Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.072906 0.000000 0.000000\n0.804305 6.470171 0.000000\n0.930517 0.662586 6.533288\nLi Mn Co O\n7 2 3 12\ndirect\n0.745313 0.585607 0.418611 Li\n0.739545 0.248883 0.740469 Li\n0.260455 0.751117 0.259531 Li\n0.254687 0.414393 0.581389 Li\n0.745817 0.915536 0.083895 Li\n0.254183 0.084464 0.916105 Li\n0.500000 0.000000 0.500000 Li\n0.001169 0.835045 0.661797 Mn\n0.998831 0.164955 0.338203 Mn\n0.000000 0.500000 0.000000 Co\n0.497775 0.674848 0.824795 Co\n0.502225 0.325152 0.175205 Co\n0.878978 0.557740 0.713263 O\n0.881970 0.206927 0.065649 O\n0.350646 0.714429 0.557025 O\n0.366981 0.391821 0.883554 O\n0.894431 0.886556 0.388916 O\n0.358894 0.063692 0.211921 O\n0.633019 0.608179 0.116446 O\n0.649354 0.285571 0.442975 O\n0.118030 0.793073 0.934351 O\n0.121022 0.442260 0.286737 O\n0.641106 0.936308 0.788079 O\n0.105569 0.113444 0.611084 O\n",
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],
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"density": 4.082872506447991,
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"volume": 214.43929805144217,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-570037",
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"structure_string": "Co6 Au12 C24 N24\n1.0\n4.327106 -7.494768 0.000000\n4.327106 7.494768 0.000000\n0.000000 0.000000 20.224039\nCo Au C N\n6 12 24 24\ndirect\n0.500000 0.500000 0.292384 Co\n0.000000 0.500000 0.707616 Co\n0.500000 0.000000 0.374283 Co\n0.000000 0.500000 0.959050 Co\n0.500000 0.500000 0.040950 Co\n0.500000 0.000000 0.625717 Co\n0.998458 0.682917 0.459710 Au\n0.684459 0.682917 0.540290 Au\n0.998458 0.315541 0.206957 Au\n0.682917 0.684459 0.793043 Au\n0.684459 0.001542 0.126377 Au\n0.001542 0.684459 0.206957 Au\n0.001542 0.317083 0.459710 Au\n0.315541 0.317083 0.540290 Au\n0.682917 0.998458 0.873623 Au\n0.315541 0.998458 0.126377 Au\n0.317083 0.001542 0.873623 Au\n0.317083 0.315541 0.793043 Au\n0.814939 0.603089 0.388639 C\n0.214296 0.813382 0.804159 C\n0.813382 0.599086 0.137493 C\n0.813382 0.214296 0.529174 C\n0.603089 0.788151 0.721972 C\n0.788151 0.185061 0.055306 C\n0.186618 0.400914 0.137493 C\n0.211849 0.396911 0.611361 C\n0.396911 0.185061 0.944694 C\n0.185061 0.788151 0.278028 C\n0.785704 0.599086 0.862507 C\n0.599086 0.785704 0.470826 C\n0.603089 0.814939 0.944694 C\n0.400914 0.214296 0.470826 C\n0.599086 0.813382 0.195841 C\n0.788151 0.603089 0.611361 C\n0.214296 0.400914 0.862507 C\n0.400914 0.186618 0.195841 C\n0.814939 0.211849 0.278028 C\n0.785704 0.186618 0.804159 C\n0.211849 0.814939 0.055306 C\n0.185061 0.396911 0.388639 C\n0.186618 0.785704 0.529174 C\n0.396911 0.211849 0.721972 C\n0.561287 0.859278 0.682372 N\n0.438713 0.140722 0.682372 N\n0.859278 0.561287 0.650962 N\n0.298980 0.443879 0.097591 N\n0.701020 0.144899 0.569076 N\n0.701020 0.556121 0.097591 N\n0.140722 0.438713 0.650962 N\n0.556121 0.855101 0.430924 N\n0.140722 0.702010 0.015705 N\n0.443879 0.298980 0.235743 N\n0.855101 0.556121 0.902409 N\n0.144899 0.443879 0.902409 N\n0.556121 0.701020 0.235743 N\n0.702010 0.140722 0.317628 N\n0.297990 0.438713 0.349038 N\n0.443879 0.144899 0.430924 N\n0.855101 0.298980 0.764257 N\n0.702010 0.561287 0.349038 N\n0.859278 0.297990 0.015705 N\n0.438713 0.297990 0.984295 N\n0.298980 0.855101 0.569076 N\n0.561287 0.702010 0.984295 N\n0.144899 0.701020 0.764257 N\n0.297990 0.859278 0.317628 N\n",
"nsites": 66,
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],
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"volume": 1311.7576865479261,
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"formula_full": "Co6 Au12 C24 N24",
"formula_reduced": "CoAu2(CN)4",
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"energy": -487.6681142,
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"spacegroup": 181
},
{
"id": "mp-760956",
"created_at": "2022-09-04T14:48:29.176351Z",
"structure_string": "Li6 Mn5 Ni3 O16\n1.0\n2.892928 5.051971 0.000000\n-2.892928 5.051971 0.000000\n0.000000 0.211578 9.436423\nLi Mn Ni O\n6 5 3 16\ndirect\n0.825668 0.825668 0.450535 Li\n0.347684 0.833802 0.453119 Li\n0.833802 0.347684 0.453119 Li\n0.173131 0.664629 0.940169 Li\n0.664629 0.173131 0.940169 Li\n0.164302 0.164302 0.940734 Li\n0.827903 0.827903 0.714720 Mn\n0.659917 0.659917 0.984782 Mn\n0.168388 0.663608 0.214589 Mn\n0.663608 0.168388 0.214589 Mn\n0.329426 0.329426 0.489652 Mn\n0.334922 0.832292 0.712366 Ni\n0.832292 0.334922 0.712366 Ni\n0.168171 0.168171 0.212886 Ni\n0.838066 0.838066 0.103169 O\n0.527387 0.964970 0.851928 O\n0.324670 0.828069 0.092261 O\n0.674687 0.674687 0.596774 O\n0.964970 0.527387 0.851928 O\n0.521319 0.521319 0.855731 O\n0.155637 0.664141 0.593349 O\n0.828069 0.324670 0.092261 O\n0.485184 0.485184 0.338261 O\n0.664141 0.155637 0.593349 O\n0.343466 0.343466 0.103313 O\n0.039004 0.494178 0.345816 O\n0.494178 0.039004 0.345816 O\n0.164635 0.164635 0.580723 O\n0.991560 0.991560 0.321050 O\n0.988626 0.988626 0.820508 O\n",
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],
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"density_atomic": 0.10876405348101353,
"volume": 275.8264246306062,
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"formula_full": "Li6 Mn5 Ni3 O16",
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"spacegroup": 8
},
{
"id": "mp-1186342",
"created_at": "2022-09-04T14:48:29.197376Z",
"structure_string": "Np1 Sc1 Tc2\n1.0\n0.000000 3.292711 3.292711\n3.292711 0.000000 3.292711\n3.292711 3.292711 0.000000\nNp Sc Tc\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Np\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tc\n0.500001 0.500001 0.500001 Tc\n",
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],
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"formula_full": "Np1 Sc1 Tc2",
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"formula_anonymous": "ABC2",
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