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{
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{
"id": "mp-1221706",
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"structure_string": "Mn4 Cd1 S5\n1.0\n15.186111 -1.845928 0.000000\n15.186111 1.845928 0.000000\n14.961732 0.000000 3.189358\nMn Cd S\n4 1 5\ndirect\n0.597897 0.597897 0.597897 Mn\n0.199528 0.199528 0.199528 Mn\n0.800472 0.800472 0.800472 Mn\n0.402103 0.402103 0.402103 Mn\n0.000000 0.000000 0.000000 Cd\n0.703891 0.703891 0.703891 S\n0.500000 0.500000 0.500000 S\n0.100980 0.100980 0.100980 S\n0.296109 0.296109 0.296109 S\n0.899020 0.899020 0.899020 S\n",
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{
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"structure_string": "Gd16 Mg4 Ru4\n1.0\n0.000000 6.927715 6.927715\n6.927715 0.000000 6.927715\n6.927715 6.927715 0.000000\nGd Mg Ru\n16 4 4\ndirect\n0.344833 0.344833 0.344833 Gd\n0.344833 0.344833 0.965501 Gd\n0.344833 0.965501 0.344833 Gd\n0.965501 0.344833 0.344833 Gd\n0.813428 0.186572 0.186572 Gd\n0.186572 0.813428 0.813428 Gd\n0.186572 0.813428 0.186572 Gd\n0.813428 0.186572 0.813428 Gd\n0.186572 0.186572 0.813428 Gd\n0.813428 0.813428 0.186572 Gd\n0.937750 0.562250 0.562250 Gd\n0.562250 0.937750 0.937750 Gd\n0.562250 0.937750 0.562250 Gd\n0.937750 0.562250 0.937750 Gd\n0.562250 0.562250 0.937750 Gd\n0.937750 0.937750 0.562250 Gd\n0.579182 0.579182 0.579182 Mg\n0.579182 0.579182 0.262455 Mg\n0.579182 0.262455 0.579182 Mg\n0.262455 0.579182 0.579182 Mg\n0.138987 0.138987 0.138987 Ru\n0.138987 0.138987 0.583038 Ru\n0.138987 0.583038 0.138987 Ru\n0.583038 0.138987 0.138987 Ru\n",
"nsites": 24,
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"elements": [
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],
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"volume": 664.9669096956745,
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"formula_full": "Gd16 Mg4 Ru4",
"formula_reduced": "Gd4MgRu",
"formula_anonymous": "ABC4",
"energy": -241.40508018,
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"updated_at": "2021-11-28T01:36:56.802000Z",
"spacegroup": 216
},
{
"id": "mp-1217233",
"created_at": "2022-09-04T14:45:17.826229Z",
"structure_string": "U2 Sn3 Pb3\n1.0\n4.674514 0.000000 0.000000\n0.000000 4.709321 0.000000\n0.000000 0.000000 9.484390\nU Sn Pb\n2 3 3\ndirect\n0.000000 0.000000 0.245241 U\n0.000000 0.000000 0.754759 U\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.247635 Pb\n0.500000 0.500000 0.752365 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 8,
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"elements": [
"U",
"Sn",
"Pb"
],
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"density": 11.56234597764644,
"density_atomic": 0.03831649931818488,
"volume": 208.78734076323167,
"volume_molar": 15.716834437278337,
"formula_full": "U2 Sn3 Pb3",
"formula_reduced": "U2(SnPb)3",
"formula_anonymous": "A2B3C3",
"energy": -45.51011771,
"energy_per_atom": -5.68876471375,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:01.463000Z",
"spacegroup": 47
},
{
"id": "mp-1192334",
"created_at": "2022-09-04T14:45:17.836382Z",
"structure_string": "Sm6 Al2 Ni2 S14\n1.0\n4.890764 -8.471051 0.000000\n4.890764 8.471051 0.000000\n0.000000 0.000000 6.115136\nSm Al Ni S\n6 2 2 14\ndirect\n0.771914 0.144806 0.235423 Sm\n0.372892 0.228086 0.235423 Sm\n0.855194 0.627108 0.235423 Sm\n0.228086 0.855194 0.735423 Sm\n0.627108 0.771914 0.735423 Sm\n0.144806 0.372892 0.735423 Sm\n0.666667 0.333333 0.661710 Al\n0.333333 0.666667 0.161710 Al\n0.000000 0.000000 0.031407 Ni\n0.000000 0.000000 0.531407 Ni\n0.862368 0.091340 0.802699 S\n0.228973 0.137632 0.802699 S\n0.908660 0.771027 0.802699 S\n0.137632 0.908660 0.302699 S\n0.771027 0.862368 0.302699 S\n0.091340 0.228973 0.302699 S\n0.905720 0.424069 0.510220 S\n0.518349 0.094280 0.510220 S\n0.575931 0.481651 0.510220 S\n0.094280 0.575931 0.010220 S\n0.481651 0.905720 0.010220 S\n0.424069 0.518349 0.010220 S\n0.666667 0.333333 0.025887 S\n0.333333 0.666667 0.525887 S\n",
"nsites": 24,
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"elements": [
"Sm",
"Al",
"Ni",
"S"
],
"chemical_system": "Al-Ni-S-Sm",
"density": 4.989228839489645,
"density_atomic": 0.04736539055845893,
"volume": 506.69908380421595,
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"formula_full": "Sm6 Al2 Ni2 S14",
"formula_reduced": "Sm3AlNiS7",
"formula_anonymous": "ABC3D7",
"energy": -149.68027426,
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"updated_at": "2021-11-28T01:37:00.740000Z",
"spacegroup": 173
},
{
"id": "mp-850",
"created_at": "2022-09-04T14:45:17.859577Z",
"structure_string": "Sc2 Ni4\n1.0\n0.000000 3.439684 3.439684\n3.439684 0.000000 3.439684\n3.439684 3.439684 0.000000\nSc Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Sc\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sc",
"Ni"
],
"chemical_system": "Ni-Sc",
"density": 6.624090472902525,
"density_atomic": 0.0737166542750244,
"volume": 81.39273355536474,
"volume_molar": 8.169308305193029,
"formula_full": "Sc2 Ni4",
"formula_reduced": "ScNi2",
"formula_anonymous": "AB2",
"energy": -38.91101578,
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"updated_at": "2021-11-28T01:36:55.548000Z",
"spacegroup": 227
},
{
"id": "mp-17244",
"created_at": "2022-09-04T14:45:17.878607Z",
"structure_string": "Ba4 Zn2 Ge4 S12 O2\n1.0\n9.746411 0.000000 0.000000\n0.000000 9.746411 0.000000\n0.000000 0.000000 6.527622\nBa Zn Ge S O\n4 2 4 12 2\ndirect\n0.839265 0.660735 0.501389 Ba\n0.339265 0.839265 0.498611 Ba\n0.660735 0.160735 0.498611 Ba\n0.160735 0.339265 0.501389 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.624930 0.875070 0.934521 Ge\n0.375070 0.124930 0.934521 Ge\n0.124930 0.624930 0.065479 Ge\n0.875070 0.375070 0.065479 Ge\n0.937763 0.180212 0.224731 S\n0.062237 0.819788 0.224731 S\n0.180212 0.062237 0.775269 S\n0.819788 0.937763 0.775269 S\n0.680212 0.437763 0.224731 S\n0.562237 0.680212 0.775269 S\n0.437763 0.319788 0.775269 S\n0.319788 0.562237 0.224731 S\n0.366394 0.133606 0.266498 S\n0.866394 0.366394 0.733502 S\n0.133606 0.633606 0.733502 S\n0.633606 0.866394 0.266498 S\n0.500000 0.000000 0.823499 O\n0.000000 0.500000 0.176501 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Ge",
"S",
"O"
],
"chemical_system": "Ba-Ge-O-S-Zn",
"density": 3.7155801254349536,
"density_atomic": 0.038704975915486134,
"volume": 620.0753115673024,
"volume_molar": 15.559086700246462,
"formula_full": "Ba4 Zn2 Ge4 S12 O2",
"formula_reduced": "Ba2ZnGe2S6O",
"formula_anonymous": "ABC2D2E6",
"energy": -126.08635317,
"energy_per_atom": -5.25359804875,
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"band_gap": 2.1081000000000003,
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"total_magnetization": 1.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.058000Z",
"spacegroup": 113
},
{
"id": "mp-1177737",
"created_at": "2022-09-04T14:45:17.884863Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.092775 0.000000 0.000000\n-0.036124 -8.825856 0.000000\n1.671879 2.824578 19.346447\nLi Ti Cr O\n32 13 3 48\ndirect\n0.987082 0.168353 0.249430 Li\n0.875050 0.376307 0.375078 Li\n0.749581 0.250269 0.000114 Li\n0.742118 0.919262 0.999771 Li\n0.989217 0.169992 0.749569 Li\n0.756534 0.578734 0.499647 Li\n0.873998 0.376431 0.874750 Li\n0.756233 0.248302 0.500505 Li\n0.739775 0.921788 0.500278 Li\n0.625006 0.125041 0.125086 Li\n0.760129 0.580006 0.999465 Li\n0.511048 0.332776 0.251009 Li\n0.625326 0.125686 0.624825 Li\n0.499924 0.000230 0.250213 Li\n0.491098 0.668420 0.250413 Li\n0.507545 0.329623 0.749668 Li\n0.374638 0.874742 0.374992 Li\n0.500145 0.999873 0.749911 Li\n0.245412 0.751279 0.999802 Li\n0.493191 0.670562 0.750363 Li\n0.241064 0.419975 0.000087 Li\n0.374235 0.874528 0.875244 Li\n0.258171 0.081015 0.500174 Li\n0.249718 0.748767 0.499492 Li\n0.125071 0.625016 0.125030 Li\n0.240557 0.420910 0.499978 Li\n0.010024 0.831265 0.249822 Li\n0.260885 0.079545 0.000200 Li\n0.125848 0.623811 0.625093 Li\n0.002567 0.499010 0.250081 Li\n0.010234 0.829973 0.750269 Li\n0.999157 0.499928 0.750030 Li\n0.872253 0.704157 0.374693 Ti\n0.877631 0.040239 0.374927 Ti\n0.883364 0.040713 0.877008 Ti\n0.626393 0.791151 0.125155 Ti\n0.624099 0.458921 0.125184 Ti\n0.622981 0.790640 0.624912 Ti\n0.624264 0.457822 0.626170 Ti\n0.374546 0.210832 0.375329 Ti\n0.374137 0.540536 0.872952 Ti\n0.378238 0.208284 0.874645 Ti\n0.123613 0.958734 0.125184 Ti\n0.127188 0.291189 0.125163 Ti\n0.118625 0.958830 0.623635 Ti\n0.869002 0.709539 0.875322 Cr\n0.374876 0.543185 0.375120 Cr\n0.128316 0.290469 0.624606 Cr\n0.962339 0.106619 0.068342 O\n0.928996 0.784351 0.068532 O\n0.927723 0.427818 0.067107 O\n0.960469 0.106918 0.568233 O\n0.821448 0.965711 0.181722 O\n0.822993 0.322381 0.182837 O\n0.928621 0.785273 0.568107 O\n0.930773 0.425892 0.568109 O\n0.788323 0.643268 0.181768 O\n0.713635 0.855795 0.318200 O\n0.821609 0.965456 0.681805 O\n0.825982 0.320590 0.682050 O\n0.680940 0.533766 0.318096 O\n0.676971 0.177629 0.317198 O\n0.787792 0.642873 0.681935 O\n0.714932 0.851285 0.819178 O\n0.462383 0.606737 0.068146 O\n0.564327 0.711716 0.430865 O\n0.571787 0.073647 0.432923 O\n0.674553 0.533029 0.818015 O\n0.675710 0.176213 0.817018 O\n0.427715 0.927778 0.067326 O\n0.429022 0.284278 0.068394 O\n0.537577 0.396753 0.430871 O\n0.465164 0.606338 0.568371 O\n0.581095 0.716871 0.930995 O\n0.572075 0.072010 0.932745 O\n0.322484 0.822199 0.182891 O\n0.321425 0.465810 0.181559 O\n0.427541 0.927877 0.567074 O\n0.422397 0.283655 0.568669 O\n0.534682 0.393830 0.931723 O\n0.287302 0.143576 0.181821 O\n0.214116 0.361304 0.319445 O\n0.323318 0.823655 0.682897 O\n0.321748 0.465445 0.681495 O\n0.183478 0.675098 0.318126 O\n0.178908 0.035757 0.318264 O\n0.286177 0.147349 0.680612 O\n0.211854 0.356857 0.817986 O\n0.069905 0.572031 0.433007 O\n0.071338 0.215594 0.431566 O\n0.173889 0.680106 0.818386 O\n0.178291 0.034448 0.818080 O\n0.035166 0.892989 0.431703 O\n0.069265 0.574616 0.931621 O\n0.070293 0.215106 0.931653 O\n0.041362 0.895046 0.932135 O\n",
"nsites": 96,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.376781327248931,
"density_atomic": 0.11039736010666362,
"volume": 869.5860109992377,
"volume_molar": 5.454968084546165,
"formula_full": "Li32 Ti13 Cr3 O48",
"formula_reduced": "Li32Ti13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -702.7068773599999,
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"updated_at": "2021-11-28T01:37:02.962000Z",
"spacegroup": 1
},
{
"id": "mp-705869",
"created_at": "2022-09-04T14:45:17.821682Z",
"structure_string": "Mn20 Cu10 O40\n1.0\n3.000181 5.225267 0.000000\n-3.000181 5.225267 0.000000\n0.000000 3.859735 24.580148\nMn Cu O\n20 10 40\ndirect\n0.004477 0.004477 0.999732 Mn\n0.404510 0.404510 0.799525 Mn\n0.376858 0.873640 0.875184 Mn\n0.873640 0.376858 0.875184 Mn\n0.804580 0.804580 0.599395 Mn\n0.674875 0.674875 0.974787 Mn\n0.777041 0.273676 0.675163 Mn\n0.075134 0.075134 0.774636 Mn\n0.273676 0.777041 0.675163 Mn\n0.203950 0.203950 0.400317 Mn\n0.177318 0.673523 0.475142 Mn\n0.673523 0.177318 0.475142 Mn\n0.475276 0.475276 0.574512 Mn\n0.577012 0.073729 0.274160 Mn\n0.878216 0.878216 0.374285 Mn\n0.073729 0.577012 0.274160 Mn\n0.074314 0.074314 0.274344 Mn\n0.974909 0.475047 0.075961 Mn\n0.272689 0.272689 0.174720 Mn\n0.475047 0.974909 0.075961 Mn\n0.347316 0.347316 0.950964 Cu\n0.747483 0.747483 0.750297 Cu\n0.874056 0.874056 0.875203 Cu\n0.147303 0.147303 0.550387 Cu\n0.274348 0.274348 0.675122 Cu\n0.551073 0.551073 0.350249 Cu\n0.599049 0.599049 0.198904 Cu\n0.674827 0.674827 0.474885 Cu\n0.948015 0.948015 0.149709 Cu\n0.474178 0.474178 0.076121 Cu\n0.533563 0.533563 0.923451 O\n0.532489 0.988743 0.923923 O\n0.714289 0.714289 0.832614 O\n0.988743 0.532489 0.923923 O\n0.933951 0.933951 0.723347 O\n0.764019 0.215907 0.826382 O\n0.035690 0.035690 0.916872 O\n0.215907 0.764019 0.826382 O\n0.114722 0.114722 0.632689 O\n0.932740 0.388357 0.723710 O\n0.388357 0.932740 0.723710 O\n0.213260 0.213260 0.826876 O\n0.333706 0.333706 0.523092 O\n0.163439 0.615479 0.626464 O\n0.615479 0.163439 0.626464 O\n0.515936 0.515936 0.432410 O\n0.435107 0.435107 0.716776 O\n0.332129 0.788397 0.523799 O\n0.788397 0.332129 0.523799 O\n0.613311 0.613311 0.627049 O\n0.739924 0.739924 0.320581 O\n0.564726 0.017625 0.425503 O\n0.833822 0.833822 0.516614 O\n0.017625 0.564726 0.425503 O\n0.921893 0.921893 0.231142 O\n0.747862 0.193060 0.322968 O\n0.193060 0.747862 0.322968 O\n0.013970 0.013970 0.428161 O\n0.135044 0.135044 0.122352 O\n0.955244 0.402438 0.226521 O\n0.228872 0.228872 0.317282 O\n0.130501 0.589263 0.124471 O\n0.402438 0.955244 0.226521 O\n0.315991 0.315991 0.033244 O\n0.589263 0.130501 0.124471 O\n0.409516 0.409516 0.228269 O\n0.364642 0.815812 0.026916 O\n0.633734 0.633734 0.118317 O\n0.815812 0.364642 0.026916 O\n0.812403 0.812403 0.028236 O\n",
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"elements": [
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],
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"volume": 770.6735116938002,
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"formula_full": "Mn20 Cu10 O40",
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"energy": -537.60473789,
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}