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{
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{
"id": "mp-1219778",
"created_at": "2022-09-04T14:43:16.260971Z",
"structure_string": "Rb4 Ta2 F14\n1.0\n5.910757 0.000000 0.000000\n0.000000 6.082913 0.000000\n0.000000 0.000000 10.705010\nRb Ta F\n4 2 14\ndirect\n0.000000 0.500000 0.363535 Rb\n0.500000 0.000000 0.636465 Rb\n0.500000 0.500000 0.000016 Rb\n0.000000 0.000000 0.999984 Rb\n0.000000 0.500000 0.756123 Ta\n0.500000 0.000000 0.243877 Ta\n0.216058 0.262992 0.796031 F\n0.283942 0.237008 0.203969 F\n0.716058 0.762992 0.203969 F\n0.783942 0.737008 0.796031 F\n0.216058 0.737008 0.796031 F\n0.716058 0.237008 0.203969 F\n0.283942 0.762992 0.203969 F\n0.783942 0.262992 0.796031 F\n0.000000 0.500000 0.945878 F\n0.500000 0.000000 0.054122 F\n0.204038 0.500000 0.610074 F\n0.795962 0.500000 0.610074 F\n0.295962 0.000000 0.389926 F\n0.704038 0.000000 0.389926 F\n",
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"volume": 384.89457301719034,
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"formula_full": "Rb4 Ta2 F14",
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"energy": -124.51108742,
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"updated_at": "2021-11-28T01:36:15.631000Z",
"spacegroup": 59
},
{
"id": "mp-769218",
"created_at": "2022-09-04T14:43:16.266635Z",
"structure_string": "Ni1 P2 S6\n1.0\n5.042881 2.912127 0.000000\n-5.042881 2.912127 0.000000\n0.000000 1.877311 6.715893\nNi P S\n1 2 6\ndirect\n0.666729 0.333271 0.000000 Ni\n0.947089 0.947083 0.162487 P\n0.052917 0.052911 0.837513 P\n0.889353 0.566744 0.232526 S\n0.752448 0.716826 0.767688 S\n0.433256 0.110647 0.767474 S\n0.602398 0.960561 0.233422 S\n0.039439 0.397602 0.766578 S\n0.283174 0.247552 0.232312 S\n",
"nsites": 9,
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"elements": [
"Ni",
"P",
"S"
],
"chemical_system": "Ni-P-S",
"density": 2.6351997817815174,
"density_atomic": 0.04562676887438885,
"volume": 197.25262651793577,
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"formula_full": "Ni1 P2 S6",
"formula_reduced": "Ni(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -45.5768688,
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"total_magnetization": 7.35e-05,
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"updated_at": "2021-11-28T01:36:04.946000Z",
"spacegroup": 5
},
{
"id": "mp-36150",
"created_at": "2022-09-04T14:43:16.319278Z",
"structure_string": "Sm4 Tm2 S8\n1.0\n-4.175102 4.175102 4.269653\n4.175102 -4.175102 4.269653\n4.175102 4.175102 -4.269653\nSm Tm S\n4 2 8\ndirect\n0.992036 0.625000 0.867036 Sm\n0.757964 0.125000 0.132964 Sm\n0.875000 0.007964 0.632964 Sm\n0.375000 0.242036 0.367036 Sm\n0.500000 0.500000 0.000000 Tm\n0.250000 0.750000 0.500000 Tm\n0.128329 0.384946 0.113287 S\n0.134946 0.378329 0.613287 S\n0.765042 0.521659 0.386713 S\n0.615054 0.728341 0.743384 S\n0.271659 0.015042 0.886713 S\n0.478341 0.865054 0.243384 S\n0.984958 0.871671 0.256616 S\n0.621671 0.234958 0.756616 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Tm",
"S"
],
"chemical_system": "S-Sm-Tm",
"density": 6.670082659256564,
"density_atomic": 0.04702635126890793,
"volume": 297.70542732402623,
"volume_molar": 12.805885631151686,
"formula_full": "Sm4 Tm2 S8",
"formula_reduced": "Sm2TmS4",
"formula_anonymous": "AB2C4",
"energy": -92.66233157,
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"energy_uncorrected": -88.63833157,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.198000Z",
"spacegroup": 122
},
{
"id": "mp-758383",
"created_at": "2022-09-04T14:43:16.267049Z",
"structure_string": "Li3 Cu9 C9 O27\n1.0\n6.922002 12.181182 -0.204731\n-6.927019 12.199020 -0.458401\n0.099204 -0.074026 3.197963\nLi Cu C O\n3 9 9 27\ndirect\n0.178249 0.251323 0.002411 Li\n0.519937 0.583807 0.011507 Li\n0.873552 0.899010 0.974619 Li\n0.120898 0.769818 0.510595 Cu\n0.449105 0.812859 0.501142 Cu\n0.108989 0.461820 0.447238 Cu\n0.441124 0.429458 0.576934 Cu\n0.110641 0.089720 0.489785 Cu\n0.794521 0.739267 0.513673 Cu\n0.758391 0.441879 0.528946 Cu\n0.444943 0.113090 0.433215 Cu\n0.781980 0.128612 0.490142 Cu\n0.005403 0.661836 0.998078 C\n0.335059 0.682414 0.537620 C\n0.686569 0.983514 0.464741 C\n0.333703 0.329926 0.005185 C\n0.662427 0.666969 0.016589 C\n0.652189 0.338208 0.992202 C\n0.332891 0.014509 0.010528 C\n0.989957 0.328287 0.511356 C\n0.997323 0.998083 0.978007 C\n0.013023 0.898342 0.927469 O\n0.078532 0.678683 0.170367 O\n0.344317 0.917736 0.925704 O\n0.025403 0.559091 0.945559 O\n0.250466 0.780101 0.510617 O\n0.322996 0.599193 0.579309 O\n0.682251 0.894817 0.476552 O\n0.435286 0.669356 0.524970 O\n0.087162 0.321293 0.514047 O\n0.784392 0.977831 0.494598 O\n0.566817 0.756321 0.081763 O\n0.228505 0.360361 0.028839 O\n0.363693 0.403280 0.072188 O\n0.079460 0.014736 0.937928 O\n0.666267 0.573317 0.922716 O\n0.752740 0.670821 0.035153 O\n0.550204 0.427142 0.032138 O\n0.236529 0.097228 0.142157 O\n0.405416 0.227382 0.913225 O\n0.910582 0.743592 0.883068 O\n0.736774 0.346711 0.100086 O\n0.417000 0.028675 0.968749 O\n0.661850 0.247004 0.839342 O\n0.902569 0.423955 0.488451 O\n0.600904 0.077151 0.420013 O\n0.984335 0.240570 0.533365 O\n0.898597 0.081170 0.068028 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.488423502180025,
"density_atomic": 0.0890146620896035,
"volume": 539.2370074008985,
"volume_molar": 6.765335753269526,
"formula_full": "Li3 Cu9 C9 O27",
"formula_reduced": "LiCu3(CO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -328.45507969,
"energy_per_atom": -6.842814160208333,
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"energy_uncorrected": -309.90607969,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9999226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.680000Z",
"spacegroup": 1
},
{
"id": "mp-1186860",
"created_at": "2022-09-04T14:43:16.270703Z",
"structure_string": "Rb6 Mg2\n1.0\n4.613173 -7.990250 0.000000\n4.613173 7.990250 0.000000\n0.000000 0.000000 7.052788\nRb Mg\n6 2\ndirect\n0.176831 0.353662 0.250000 Rb\n0.176831 0.823169 0.250000 Rb\n0.646338 0.823169 0.250000 Rb\n0.353662 0.176831 0.750000 Rb\n0.823169 0.176831 0.750000 Rb\n0.823169 0.646338 0.750000 Rb\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.7930135325871175,
"density_atomic": 0.015386472056491296,
"volume": 519.9372520632456,
"volume_molar": 39.13919147865582,
"formula_full": "Rb6 Mg2",
"formula_reduced": "Rb3Mg",
"formula_anonymous": "AB3",
"energy": -7.66549187,
"energy_per_atom": -0.95818648375,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -7.66549187,
"band_gap": 0.0,
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"total_magnetization": 0.0082751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.252000Z",
"spacegroup": 194
},
{
"id": "mp-703398",
"created_at": "2022-09-04T14:43:16.279603Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n12.673508 0.000000 0.000000\n0.000000 6.589271 0.000000\n0.000000 2.547015 8.954089\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.556837 0.813698 0.101817 H\n0.056837 0.186302 0.398183 H\n0.443163 0.186302 0.898183 H\n0.943163 0.813698 0.601817 H\n0.640982 0.813576 0.975180 H\n0.140982 0.186424 0.524820 H\n0.359018 0.186424 0.024820 H\n0.859018 0.813576 0.475180 H\n0.680215 0.488828 0.870637 H\n0.180215 0.511172 0.629363 H\n0.319785 0.511172 0.129363 H\n0.819785 0.488828 0.370637 H\n0.592274 0.559824 0.742405 H\n0.092274 0.440176 0.757595 H\n0.407726 0.440176 0.257595 H\n0.907726 0.559824 0.242405 H\n0.590635 0.172247 0.214058 H\n0.090635 0.827753 0.285942 H\n0.409365 0.827753 0.785942 H\n0.909365 0.172247 0.714058 H\n0.625746 0.376852 0.260736 H\n0.125746 0.623148 0.239264 H\n0.374254 0.623148 0.739264 H\n0.874254 0.376852 0.760736 H\n0.580266 0.126239 0.664562 H\n0.080266 0.873761 0.835438 H\n0.419734 0.873761 0.335438 H\n0.919734 0.126239 0.164562 H\n0.705566 0.106868 0.730306 H\n0.205566 0.893132 0.769694 H\n0.294434 0.893132 0.269694 H\n0.794434 0.106868 0.230306 H\n0.673769 0.293008 0.568750 H\n0.173769 0.706992 0.931250 H\n0.326231 0.706992 0.431250 H\n0.826231 0.293008 0.068750 H\n0.680668 0.038016 0.572474 H\n0.180668 0.961984 0.927526 H\n0.319332 0.961984 0.427526 H\n0.819332 0.038016 0.072474 H\n0.635245 0.750335 0.419260 Se\n0.135245 0.249665 0.080740 Se\n0.364755 0.249665 0.580740 Se\n0.864755 0.750335 0.919260 Se\n0.659944 0.140873 0.635434 N\n0.159944 0.859127 0.864566 N\n0.340056 0.859127 0.364566 N\n0.840056 0.140873 0.135434 N\n0.683141 0.521317 0.398337 O\n0.183141 0.478683 0.101663 O\n0.316859 0.478683 0.601663 O\n0.816859 0.521317 0.898337 O\n0.558791 0.873066 0.274116 O\n0.058791 0.126934 0.225884 O\n0.441209 0.126934 0.725884 O\n0.941209 0.873066 0.774116 O\n0.737129 0.912032 0.425650 O\n0.237129 0.087968 0.074350 O\n0.262871 0.087968 0.574350 O\n0.762871 0.912032 0.925650 O\n0.565138 0.712597 0.575349 O\n0.065138 0.287403 0.924651 O\n0.434862 0.287403 0.424651 O\n0.934862 0.712597 0.075349 O\n0.565116 0.783177 0.003434 O\n0.065116 0.216823 0.496566 O\n0.434884 0.216823 0.996566 O\n0.934884 0.783177 0.503434 O\n0.605821 0.465384 0.845445 O\n0.105821 0.534616 0.654555 O\n0.394179 0.534616 0.154555 O\n0.894179 0.465384 0.345445 O\n0.619671 0.315744 0.175671 O\n0.119671 0.684256 0.324329 O\n0.380329 0.684256 0.824329 O\n0.880329 0.315744 0.675671 O\n",
"nsites": 78,
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"elements": [
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"H",
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"N",
"O"
],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.192425493944321,
"density_atomic": 0.10431313151301025,
"volume": 747.7486186892165,
"volume_molar": 5.7731377369769605,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -414.28627492,
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"updated_at": "2021-11-28T01:36:02.379000Z",
"spacegroup": 14
},
{
"id": "mp-1204316",
"created_at": "2022-09-04T14:43:16.290080Z",
"structure_string": "H48 Ru4 C16 S8 N4 Cl12 O12\n1.0\n9.430048 0.000000 0.000000\n0.000000 12.450745 0.000000\n-6.258865 0.000000 13.005528\nH Ru C S N Cl O\n48 4 16 8 4 12 12\ndirect\n0.101977 0.957123 0.374161 H\n0.101977 0.542877 0.874161 H\n0.898023 0.042877 0.625839 H\n0.898023 0.457123 0.125839 H\n0.269240 0.873192 0.396178 H\n0.269240 0.626808 0.896178 H\n0.730760 0.126808 0.603822 H\n0.730760 0.373192 0.103822 H\n0.276988 0.014122 0.370515 H\n0.276988 0.485878 0.870515 H\n0.723012 0.985878 0.629485 H\n0.723012 0.514122 0.129485 H\n0.239636 0.116227 0.622265 H\n0.239636 0.383773 0.122265 H\n0.760364 0.883773 0.377735 H\n0.760364 0.616227 0.877735 H\n0.080842 0.085183 0.497181 H\n0.080842 0.414817 0.997181 H\n0.919158 0.914817 0.502819 H\n0.919158 0.585183 0.002819 H\n0.249026 0.161260 0.506511 H\n0.249026 0.338740 0.006511 H\n0.750974 0.838740 0.493489 H\n0.750974 0.661260 0.993489 H\n0.966242 0.676840 0.302401 H\n0.966242 0.823160 0.802401 H\n0.033758 0.323160 0.697599 H\n0.033758 0.176840 0.197599 H\n0.895122 0.675245 0.400562 H\n0.895122 0.824755 0.900562 H\n0.104878 0.324755 0.599438 H\n0.104878 0.175245 0.099438 H\n0.878564 0.556186 0.326856 H\n0.878564 0.943814 0.826856 H\n0.121436 0.443814 0.673144 H\n0.121436 0.056186 0.173144 H\n0.333320 0.499166 0.423917 H\n0.333320 0.000834 0.923917 H\n0.666680 0.500834 0.576083 H\n0.666680 0.999166 0.076083 H\n0.204905 0.579283 0.315159 H\n0.204905 0.920717 0.815159 H\n0.795095 0.420717 0.684841 H\n0.795095 0.079283 0.184841 H\n0.139937 0.450986 0.342448 H\n0.139937 0.049014 0.842448 H\n0.860063 0.549014 0.657552 H\n0.860063 0.950986 0.157552 H\n0.339308 0.742685 0.644054 Ru\n0.339308 0.757315 0.144054 Ru\n0.660692 0.257315 0.355946 Ru\n0.660692 0.242685 0.855946 Ru\n0.230608 0.953672 0.405628 C\n0.230608 0.546328 0.905628 C\n0.769392 0.046328 0.594372 C\n0.769392 0.453672 0.094372 C\n0.207990 0.097337 0.541481 C\n0.207990 0.402663 0.041481 C\n0.792010 0.902663 0.458519 C\n0.792010 0.597337 0.958519 C\n0.949540 0.628340 0.360406 C\n0.949540 0.871660 0.860406 C\n0.050460 0.371660 0.639594 C\n0.050460 0.128340 0.139594 C\n0.211659 0.522992 0.375414 C\n0.211659 0.977008 0.875414 C\n0.788341 0.477008 0.624586 C\n0.788341 0.022992 0.124586 C\n0.136216 0.584891 0.457070 S\n0.136216 0.915109 0.957070 S\n0.863784 0.415109 0.542930 S\n0.863784 0.084891 0.042930 S\n0.314088 0.978014 0.541438 S\n0.314088 0.521986 0.041438 S\n0.685912 0.021986 0.458562 S\n0.685912 0.478014 0.958562 S\n0.434683 0.784236 0.770421 N\n0.434683 0.715764 0.270421 N\n0.565317 0.215764 0.229579 N\n0.565317 0.284236 0.729579 N\n0.564235 0.775626 0.612074 Cl\n0.564235 0.724374 0.112074 Cl\n0.435765 0.224374 0.387926 Cl\n0.435765 0.275626 0.887926 Cl\n0.422385 0.564122 0.692012 Cl\n0.422385 0.935878 0.192012 Cl\n0.577615 0.435878 0.307988 Cl\n0.577615 0.064122 0.807988 Cl\n0.096207 0.705794 0.653990 Cl\n0.096207 0.794206 0.153990 Cl\n0.903793 0.294206 0.346010 Cl\n0.903793 0.205794 0.846010 Cl\n0.231816 0.691358 0.491439 O\n0.231816 0.808642 0.991439 O\n0.768184 0.308642 0.508561 O\n0.768184 0.191358 0.008561 O\n0.232393 0.892905 0.581976 O\n0.232393 0.607095 0.081976 O\n0.767607 0.107095 0.418024 O\n0.767607 0.392905 0.918024 O\n0.501596 0.802843 0.858278 O\n0.501596 0.697157 0.358278 O\n0.498404 0.197157 0.141722 O\n0.498404 0.302843 0.641722 O\n",
"nsites": 104,
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"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7125350048624783,
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"volume": 1526.993647502745,
"volume_molar": 8.842087197007071,
"formula_full": "H48 Ru4 C16 S8 N4 Cl12 O12",
"formula_reduced": "H12RuC4S2N(ClO)3",
"formula_anonymous": "ABC2D3E3F4G12",
"energy": -548.32976603,
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