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{
"id": "mp-1328",
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"structure_string": "Sr2 Rh4\n1.0\n0.000000 3.890241 3.890241\n3.890241 0.000000 3.890241\n3.890241 3.890241 0.000000\nSr Rh\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n",
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{
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"structure_string": "Li1 In1 Sn1\n1.0\n0.000000 3.391495 3.391495\n3.391495 0.000000 3.391495\n3.391495 3.391495 0.000000\nLi In Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Sn\n",
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"spacegroup": 216
},
{
"id": "mp-1107",
"created_at": "2022-09-04T14:44:16.906772Z",
"structure_string": "Th14 Rh6\n1.0\n5.015699 -8.687446 0.000000\n5.015699 8.687446 0.000000\n0.000000 0.000000 6.276205\nTh Rh\n14 6\ndirect\n0.666667 0.333333 0.581251 Th\n0.333333 0.666667 0.081251 Th\n0.871728 0.743457 0.746093 Th\n0.256543 0.128272 0.746093 Th\n0.871728 0.128272 0.746093 Th\n0.128272 0.256543 0.246093 Th\n0.743457 0.871728 0.246093 Th\n0.128272 0.871728 0.246093 Th\n0.458701 0.917403 0.538825 Th\n0.082597 0.541299 0.538825 Th\n0.458701 0.541299 0.538825 Th\n0.541299 0.082597 0.038825 Th\n0.917403 0.458701 0.038825 Th\n0.541299 0.458701 0.038825 Th\n0.184760 0.369520 0.801749 Rh\n0.630480 0.815240 0.801749 Rh\n0.184760 0.815240 0.801749 Rh\n0.815240 0.630480 0.301749 Rh\n0.369520 0.184760 0.301749 Rh\n0.815240 0.184760 0.301749 Rh\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Rh-Th",
"density": 11.736981215633197,
"density_atomic": 0.03656615496760061,
"volume": 546.9538708054203,
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"formula_full": "Th14 Rh6",
"formula_reduced": "Th7Rh3",
"formula_anonymous": "A3B7",
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"updated_at": "2021-11-28T01:36:26.092000Z",
"spacegroup": 186
},
{
"id": "mp-1174542",
"created_at": "2022-09-04T14:44:16.909136Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.462429 16.841914 0.000000\n-1.462429 16.841914 0.000000\n0.000000 0.282671 5.127524\nLi Mn Co O\n8 2 4 14\ndirect\n0.569293 0.569293 0.148272 Li\n0.142967 0.142967 0.281653 Li\n0.714221 0.714221 0.428800 Li\n0.285779 0.285779 0.571200 Li\n0.857033 0.857033 0.718347 Li\n0.000000 0.000000 0.000000 Li\n0.430707 0.430707 0.851728 Li\n0.500000 0.500000 0.500000 Li\n0.069190 0.069190 0.631939 Mn\n0.930810 0.930810 0.368061 Mn\n0.642551 0.642551 0.783639 Co\n0.214108 0.214108 0.927706 Co\n0.785892 0.785892 0.072294 Co\n0.357449 0.357449 0.216361 Co\n0.540095 0.540095 0.805035 O\n0.108177 0.108177 0.929970 O\n0.679708 0.679708 0.089791 O\n0.251840 0.251840 0.232623 O\n0.822973 0.822973 0.379407 O\n0.960601 0.960601 0.652008 O\n0.395967 0.395967 0.514976 O\n0.604033 0.604033 0.485024 O\n0.177027 0.177027 0.620593 O\n0.748160 0.748160 0.767377 O\n0.320292 0.320292 0.910209 O\n0.891823 0.891823 0.070030 O\n0.039399 0.039399 0.347992 O\n0.459905 0.459905 0.194965 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.109740898422663,
"density_atomic": 0.11085469666859428,
"volume": 252.5828931155476,
"volume_molar": 5.432463342535224,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.5524182,
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"updated_at": "2021-11-28T01:36:27.574000Z",
"spacegroup": 12
},
{
"id": "mp-608254",
"created_at": "2022-09-04T14:44:16.914525Z",
"structure_string": "Sm2 Cl2 F2\n1.0\n3.652387 0.000000 0.000000\n0.000000 3.652387 0.000000\n0.000000 0.000000 8.926312\nSm Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.193229 Sm\n0.000000 0.500000 0.806771 Sm\n0.500000 0.000000 0.662856 Cl\n0.000000 0.500000 0.337144 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"Cl",
"F"
],
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"density": 5.712255005536144,
"density_atomic": 0.050387824859511245,
"volume": 119.07638435929499,
"volume_molar": 11.95157913005895,
"formula_full": "Sm2 Cl2 F2",
"formula_reduced": "SmClF",
"formula_anonymous": "ABC",
"energy": -34.47060264,
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"total_magnetization": 9.66e-05,
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"updated_at": "2021-11-28T01:36:31.695000Z",
"spacegroup": 129
},
{
"id": "mp-1235357",
"created_at": "2022-09-04T14:44:16.918671Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.809246 -0.246049 0.005502\n-0.393868 9.925785 0.013834\n0.008902 0.013963 11.015436\nLi P Br O\n1 4 12 4\ndirect\n0.512914 0.988793 0.245515 Li\n0.378453 0.310545 0.246406 P\n0.610731 0.689531 0.745382 P\n0.900094 0.187567 0.744861 P\n0.096662 0.810292 0.245080 P\n0.801145 0.655663 0.588188 Br\n0.886611 0.006596 0.245525 Br\n0.323832 0.840151 0.413835 Br\n0.707361 0.151501 0.903976 Br\n0.198340 0.348000 0.405416 Br\n0.798113 0.658216 0.904417 Br\n0.388858 0.517058 0.746305 Br\n0.704149 0.149424 0.588164 Br\n0.094032 0.021237 0.745226 Br\n0.199370 0.348516 0.087239 Br\n0.323975 0.842768 0.076147 Br\n0.619663 0.468182 0.246179 Br\n0.526847 0.822125 0.743852 O\n0.006822 0.322708 0.743403 O\n0.447871 0.172310 0.246530 O\n0.984573 0.676317 0.244752 O\n",
"nsites": 21,
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"elements": [
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"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.576877398788475,
"density_atomic": 0.028247366804323357,
"volume": 743.4321275137715,
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"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
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"energy": -89.84188415000001,
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"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 6
},
{
"id": "mp-759021",
"created_at": "2022-09-04T14:44:16.919880Z",
"structure_string": "Li8 Mn8 P8 O36\n1.0\n5.636476 0.000000 0.000000\n0.000000 8.432132 0.000000\n0.000000 0.000000 15.345024\nLi Mn P O\n8 8 8 36\ndirect\n0.250000 0.037982 0.759884 Li\n0.250000 0.189068 0.134969 Li\n0.750000 0.310932 0.634969 Li\n0.750000 0.462018 0.259884 Li\n0.250000 0.537982 0.740116 Li\n0.250000 0.689068 0.365031 Li\n0.750000 0.810932 0.865031 Li\n0.750000 0.962018 0.240116 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.204807 0.932472 Mn\n0.750000 0.295193 0.432472 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.704807 0.567528 Mn\n0.750000 0.795193 0.067528 Mn\n0.750000 0.173052 0.081836 P\n0.250000 0.202017 0.335853 P\n0.750000 0.297983 0.835853 P\n0.250000 0.326948 0.581836 P\n0.750000 0.673052 0.418164 P\n0.250000 0.702017 0.164147 P\n0.750000 0.797983 0.664147 P\n0.250000 0.826948 0.918164 P\n0.250000 0.990840 0.963796 O\n0.250000 0.067260 0.411263 O\n0.750000 0.068135 0.427116 O\n0.250000 0.116806 0.249716 O\n0.750000 0.164634 0.180154 O\n0.524154 0.194018 0.849365 O\n0.975846 0.194018 0.849365 O\n0.016806 0.239892 0.549484 O\n0.483194 0.239892 0.549484 O\n0.516806 0.260108 0.049484 O\n0.983194 0.260108 0.049484 O\n0.024154 0.305982 0.349365 O\n0.475846 0.305982 0.349365 O\n0.250000 0.335366 0.680154 O\n0.750000 0.383194 0.749716 O\n0.250000 0.431865 0.927116 O\n0.750000 0.432740 0.911263 O\n0.750000 0.509160 0.463796 O\n0.250000 0.490840 0.536204 O\n0.250000 0.567260 0.088737 O\n0.750000 0.568135 0.072884 O\n0.250000 0.616806 0.250284 O\n0.750000 0.664634 0.319846 O\n0.524154 0.694018 0.650635 O\n0.975846 0.694018 0.650635 O\n0.016806 0.739892 0.950516 O\n0.483194 0.739892 0.950516 O\n0.516806 0.760108 0.450516 O\n0.983194 0.760108 0.450516 O\n0.024154 0.805982 0.150635 O\n0.475846 0.805982 0.150635 O\n0.250000 0.835366 0.819846 O\n0.750000 0.883194 0.750284 O\n0.250000 0.931865 0.572884 O\n0.750000 0.932740 0.588737 O\n0.750000 0.009160 0.036204 O\n",
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"volume": 729.3107761908685,
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"formula_full": "Li8 Mn8 P8 O36",
"formula_reduced": "Li2Mn2P2O9",
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{
"id": "mp-775221",
"created_at": "2022-09-04T14:44:16.921989Z",
"structure_string": "Fe3 Cu2 Sn1 P6 O24\n1.0\n8.625037 -0.036677 -0.025887\n4.311953 7.469917 -0.025888\n4.311953 2.477530 7.047140\nFe Cu Sn P O\n3 2 1 6 24\ndirect\n0.144935 0.144935 0.144935 Fe\n0.355296 0.355296 0.355296 Fe\n0.644119 0.644119 0.644119 Fe\n0.004157 0.004157 0.004157 Cu\n0.499711 0.499711 0.499711 Cu\n0.856437 0.856437 0.856437 Sn\n0.748463 0.451917 0.046121 P\n0.046121 0.748463 0.451917 P\n0.451917 0.046121 0.748463 P\n0.253538 0.539983 0.955697 P\n0.539983 0.955697 0.253538 P\n0.955697 0.253538 0.539983 P\n0.112336 0.313579 0.504406 O\n0.313579 0.504406 0.112336 O\n0.059893 0.913564 0.258519 O\n0.504406 0.112336 0.313579 O\n0.014565 0.809377 0.607657 O\n0.240759 0.585699 0.439098 O\n0.258519 0.059893 0.913564 O\n0.439098 0.240759 0.585699 O\n0.189315 0.386260 0.992955 O\n0.585699 0.439098 0.240759 O\n0.089217 0.738383 0.943162 O\n0.386260 0.992955 0.189315 O\n0.607657 0.014565 0.809377 O\n0.913564 0.258519 0.059893 O\n0.415089 0.556535 0.759544 O\n0.809377 0.607657 0.014565 O\n0.556535 0.759544 0.415089 O\n0.738383 0.943162 0.089217 O\n0.759544 0.415089 0.556535 O\n0.992955 0.189315 0.386260 O\n0.494001 0.885336 0.690378 O\n0.943162 0.089217 0.738383 O\n0.690378 0.494001 0.885336 O\n0.885336 0.690378 0.494001 O\n",
"nsites": 36,
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"formula_full": "Fe3 Cu2 Sn1 P6 O24",
"formula_reduced": "Fe3Cu2Sn(PO4)6",
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{
"id": "mp-862945",
"created_at": "2022-09-04T14:44:16.921773Z",
"structure_string": "Na1 Pm1 Te2\n1.0\n0.000000 3.890359 3.890359\n3.890359 0.000000 3.890359\n3.890359 3.890359 0.000000\nNa Pm Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pm\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
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{
"id": "mp-1147740",
"created_at": "2022-09-04T14:44:16.923584Z",
"structure_string": "Pt3 Cl3 F1\n1.0\n5.022568 0.000000 0.000000\n0.000000 5.022568 0.000000\n0.000000 0.000000 5.022568\nPt Cl F\n3 3 1\ndirect\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:44:17.134935Z",
"structure_string": "Na1 Tl2 Mo1 F6\n1.0\n0.000000 4.412266 4.412266\n4.412266 0.000000 4.412266\n4.412266 4.412266 0.000000\nNa Tl Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Mo\n0.761438 0.238562 0.761438 F\n0.238562 0.238562 0.761438 F\n0.761438 0.761438 0.238562 F\n0.761438 0.238562 0.238562 F\n0.238562 0.761438 0.238562 F\n0.238562 0.761438 0.761438 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Tl",
"Mo",
"F"
],
"chemical_system": "F-Mo-Na-Tl",
"density": 6.202362421275074,
"density_atomic": 0.058208303846861834,
"volume": 171.79679425651443,
"volume_molar": 10.345844771294896,
"formula_full": "Na1 Tl2 Mo1 F6",
"formula_reduced": "NaTl2MoF6",
"formula_anonymous": "ABC2D6",
"energy": -53.97852633,
"energy_per_atom": -5.397852633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.00452633,
"band_gap": 2.9199,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9996263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.348000Z",
"spacegroup": 225
},
{
"id": "mp-1201420",
"created_at": "2022-09-04T14:44:13.443104Z",
"structure_string": "Rb6 Y3 N15 O45\n1.0\n5.674594 -9.828686 0.000000\n5.674594 9.828686 0.000000\n0.000000 0.000000 9.476222\nRb Y N O\n6 3 15 45\ndirect\n0.871365 0.666495 0.372499 Rb\n0.333505 0.204870 0.705832 Rb\n0.795130 0.128635 0.039165 Rb\n0.606268 0.939516 0.539773 Rb\n0.060484 0.666751 0.873107 Rb\n0.333249 0.393732 0.206440 Rb\n0.332492 0.993240 0.204674 Y\n0.006760 0.339252 0.538007 Y\n0.660748 0.667508 0.871341 Y\n0.661818 0.414210 0.937656 N\n0.585790 0.247607 0.270990 N\n0.752393 0.338182 0.604323 N\n0.080927 0.996214 0.138721 N\n0.003786 0.084712 0.472054 N\n0.915288 0.919073 0.805387 N\n0.230722 0.921053 0.494912 N\n0.078947 0.309669 0.828245 N\n0.690331 0.769278 0.161578 N\n0.588948 0.564555 0.581149 N\n0.435445 0.024394 0.914483 N\n0.975606 0.411052 0.247816 N\n0.332899 0.743493 0.200524 N\n0.256507 0.589407 0.533858 N\n0.410593 0.667101 0.867191 N\n0.866275 0.449755 0.613817 O\n0.550245 0.416521 0.947151 O\n0.583479 0.133725 0.280484 O\n0.471870 0.239173 0.234929 O\n0.760827 0.232697 0.568263 O\n0.767303 0.528130 0.901596 O\n0.689184 0.358060 0.292636 O\n0.641940 0.331124 0.625969 O\n0.668876 0.310816 0.959303 O\n0.084303 0.885181 0.129919 O\n0.114819 0.199123 0.463253 O\n0.800877 0.915697 0.796586 O\n0.193540 0.101853 0.176742 O\n0.898147 0.091687 0.510076 O\n0.908313 0.806460 0.843409 O\n0.025059 0.022819 0.780886 O\n0.977181 0.002240 0.114219 O\n0.997760 0.974941 0.447553 O\n0.173067 0.839319 0.391383 O\n0.160681 0.333749 0.724716 O\n0.666251 0.826933 0.058050 O\n0.338369 0.035068 0.462407 O\n0.964932 0.303301 0.795740 O\n0.696699 0.661631 0.129074 O\n0.187083 0.894792 0.616606 O\n0.105208 0.292291 0.949940 O\n0.707709 0.812917 0.283273 O\n0.702874 0.672455 0.613338 O\n0.327545 0.030419 0.946671 O\n0.969581 0.297126 0.280005 O\n0.506359 0.508260 0.684288 O\n0.491740 0.998099 0.017622 O\n0.001901 0.493641 0.350955 O\n0.563554 0.519337 0.459951 O\n0.480663 0.044218 0.793284 O\n0.955782 0.436446 0.126617 O\n0.515735 0.754481 0.797286 O\n0.245519 0.761254 0.130619 O\n0.238746 0.484265 0.463953 O\n0.153891 0.573004 0.607217 O\n0.426996 0.580886 0.940551 O\n0.419114 0.846109 0.273884 O\n0.333717 0.635900 0.196893 O\n0.364100 0.697818 0.530227 O\n0.302182 0.666283 0.863560 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
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"Y",
"N",
"O"
],
"chemical_system": "N-O-Rb-Y",
"density": 2.6856386792155855,
"density_atomic": 0.06527601196974402,
"volume": 1057.0498705095845,
"volume_molar": 9.225656681954336,
"formula_full": "Rb6 Y3 N15 O45",
"formula_reduced": "Rb2Y(NO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -474.02210374,
"energy_per_atom": -6.869885561449275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.10710374,
"band_gap": 3.3079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.409000Z",
"spacegroup": 144
}
]
}