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{
"id": "mp-541483",
"created_at": "2022-09-04T14:48:30.587944Z",
"structure_string": "Rb6 Sc2 H12 O12\n1.0\n5.132763 -5.780933 0.000000\n5.132763 5.780933 0.000000\n-1.378191 0.000000 7.606907\nRb Sc H O\n6 2 12 12\ndirect\n0.867156 0.632844 0.250000 Rb\n0.632844 0.250000 0.867156 Rb\n0.250000 0.867156 0.632844 Rb\n0.132844 0.367156 0.750000 Rb\n0.367156 0.750000 0.132844 Rb\n0.750000 0.132844 0.367156 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.424020 0.376621 0.161841 H\n0.376621 0.161841 0.424020 H\n0.161841 0.424020 0.376621 H\n0.123379 0.075980 0.338159 H\n0.075980 0.338159 0.123379 H\n0.338159 0.123379 0.075980 H\n0.575980 0.623379 0.838159 H\n0.623379 0.838159 0.575980 H\n0.838159 0.575980 0.623379 H\n0.876621 0.924020 0.661841 H\n0.924020 0.661841 0.876621 H\n0.661841 0.876621 0.924020 H\n0.537817 0.409530 0.233863 O\n0.409530 0.233863 0.537817 O\n0.233863 0.537817 0.409530 O\n0.090470 0.962183 0.266137 O\n0.962183 0.266137 0.090470 O\n0.266137 0.090470 0.962183 O\n0.462183 0.590470 0.766137 O\n0.590470 0.766137 0.462183 O\n0.766137 0.462183 0.590470 O\n0.909530 0.037817 0.733863 O\n0.037817 0.733863 0.909530 O\n0.733863 0.909530 0.037817 O\n",
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"elements": [
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],
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"volume": 451.4267081242956,
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"formula_full": "Rb6 Sc2 H12 O12",
"formula_reduced": "Rb3Sc(HO)6",
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"energy": -177.63463537,
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"updated_at": "2021-11-28T01:39:59.982000Z",
"spacegroup": 167
},
{
"id": "mp-546079",
"created_at": "2022-09-04T14:48:31.662419Z",
"structure_string": "Mg2 C2 O6\n1.0\n2.925297 -4.254147 0.000000\n2.925297 4.254147 0.000000\n0.000000 0.000000 3.646814\nMg C O\n2 2 6\ndirect\n0.212427 0.787573 0.750000 Mg\n0.787573 0.212427 0.250000 Mg\n0.652548 0.652548 0.000000 C\n0.347452 0.347452 0.500000 C\n0.654060 0.893268 0.852531 O\n0.417192 0.582808 0.250000 O\n0.345940 0.106732 0.352531 O\n0.106732 0.345940 0.647469 O\n0.582808 0.417192 0.750000 O\n0.893268 0.654060 0.147469 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.084978942928656,
"density_atomic": 0.11017268470781566,
"volume": 90.76659996550487,
"volume_molar": 5.466092412988814,
"formula_full": "Mg2 C2 O6",
"formula_reduced": "MgCO3",
"formula_anonymous": "ABC3",
"energy": -72.05036177,
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"energy_uncorrected": -67.92836177,
"band_gap": 5.1395,
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"updated_at": "2021-11-28T01:39:59.953000Z",
"spacegroup": 20
},
{
"id": "mp-1174162",
"created_at": "2022-09-04T14:48:30.758912Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.970755 0.000000 0.000000\n-0.377879 5.964570 0.000000\n-1.244884 -1.388473 10.135841\nLi Mn Co O\n6 2 2 10\ndirect\n0.996466 0.501081 0.997634 Li\n0.606339 0.310186 0.209982 Li\n0.397391 0.696711 0.795612 Li\n0.795405 0.891451 0.592611 Li\n0.207384 0.089701 0.406063 Li\n0.193361 0.612097 0.406055 Li\n0.005391 0.999973 0.996411 Mn\n0.609741 0.794016 0.207992 Mn\n0.790227 0.406392 0.590914 Co\n0.397317 0.201587 0.796455 Co\n0.466704 0.243191 0.991227 O\n0.122878 0.021087 0.194425 O\n0.862433 0.431657 0.784035 O\n0.268652 0.628491 0.601414 O\n0.688818 0.848891 0.386865 O\n0.540778 0.761191 0.007936 O\n0.083031 0.579336 0.201189 O\n0.928085 0.965891 0.803992 O\n0.329716 0.167208 0.609751 O\n0.709882 0.349862 0.419437 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.969973901660192,
"density_atomic": 0.11135871988808708,
"volume": 179.5997656950397,
"volume_molar": 5.407875347392743,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.38518032000002,
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"updated_at": "2021-11-28T01:39:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-1176119",
"created_at": "2022-09-04T14:48:31.689818Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.943400 0.000000 0.000000\n0.473956 9.854197 0.000000\n1.246147 3.055570 9.982070\nLi Mn Co O\n9 2 5 16\ndirect\n0.925140 0.687207 0.130919 Li\n0.420912 0.178964 0.131410 Li\n0.316683 0.563596 0.379368 Li\n0.815193 0.056110 0.367103 Li\n0.689499 0.435996 0.624001 Li\n0.190681 0.937458 0.622446 Li\n0.069360 0.317676 0.871592 Li\n0.567767 0.815514 0.874220 Li\n0.387598 0.884340 0.249793 Li\n0.990757 0.997350 0.006810 Mn\n0.125052 0.624239 0.746013 Mn\n0.498114 0.498856 0.999864 Co\n0.872038 0.375404 0.251449 Co\n0.766025 0.754967 0.487995 Co\n0.248887 0.249974 0.502696 Co\n0.617737 0.122837 0.751349 Co\n0.489462 0.861961 0.055173 O\n0.958546 0.357356 0.059589 O\n0.830870 0.718571 0.334436 O\n0.331353 0.229797 0.311781 O\n0.195201 0.602817 0.565199 O\n0.716074 0.105045 0.569127 O\n0.561578 0.473380 0.811914 O\n0.052861 0.977759 0.817968 O\n0.415646 0.524159 0.189677 O\n0.918823 0.032870 0.170162 O\n0.785322 0.394399 0.441058 O\n0.311759 0.894876 0.443095 O\n0.185826 0.268245 0.690583 O\n0.691142 0.773893 0.674694 O\n0.503970 0.135957 0.936149 O\n0.050124 0.648426 0.932368 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1466476880976195,
"density_atomic": 0.11052457192343698,
"volume": 289.5283776549451,
"volume_molar": 5.448689513289119,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97985375,
"energy_per_atom": -6.4993704296875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:59.884000Z",
"spacegroup": 1
},
{
"id": "mp-1190754",
"created_at": "2022-09-04T14:48:31.666492Z",
"structure_string": "Cd2 B4 H16\n1.0\n5.864767 0.000000 0.000000\n0.000000 5.864767 0.000000\n0.000000 0.000000 6.172180\nCd B H\n2 4 16\ndirect\n0.500000 0.500000 0.491023 Cd\n0.000000 0.000000 0.991023 Cd\n0.235909 0.764091 0.729516 B\n0.764091 0.235909 0.729516 B\n0.735909 0.735909 0.229516 B\n0.264091 0.264091 0.229516 B\n0.045591 0.697850 0.786265 H\n0.954409 0.302150 0.786265 H\n0.545591 0.802150 0.286265 H\n0.454409 0.197850 0.286265 H\n0.302150 0.954409 0.786265 H\n0.697850 0.045591 0.786265 H\n0.802150 0.545591 0.286265 H\n0.197850 0.454409 0.286265 H\n0.372143 0.627857 0.808826 H\n0.627857 0.372143 0.808826 H\n0.872143 0.872143 0.308826 H\n0.127857 0.127857 0.308826 H\n0.222213 0.777787 0.533616 H\n0.777787 0.222213 0.533616 H\n0.722213 0.722213 0.033616 H\n0.277787 0.277787 0.033616 H\n",
"nsites": 22,
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"elements": [
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"B",
"H"
],
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"density": 2.2229127997978835,
"density_atomic": 0.10362930183255845,
"volume": 212.29516759214525,
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"formula_full": "Cd2 B4 H16",
"formula_reduced": "Cd(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -85.64889354,
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"updated_at": "2021-11-28T01:39:59.866000Z",
"spacegroup": 102
},
{
"id": "mp-1110578",
"created_at": "2022-09-04T14:48:30.219678Z",
"structure_string": "Li3 Nb1 F6\n1.0\n0.000000 4.045642 4.045642\n4.045642 0.000000 4.045642\n4.045642 4.045642 0.000000\nLi Nb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.742824 0.257176 0.257176 F\n0.257176 0.257176 0.742824 F\n0.257176 0.742824 0.742824 F\n0.257176 0.742824 0.257176 F\n0.742824 0.257176 0.742824 F\n0.742824 0.742824 0.257176 F\n",
"nsites": 10,
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],
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"volume": 132.4318187740495,
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"formula_full": "Li3 Nb1 F6",
"formula_reduced": "Li3NbF6",
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"energy": -55.19842542,
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"spacegroup": 225
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{
"id": "mp-1211419",
"created_at": "2022-09-04T14:48:13.569640Z",
"structure_string": "K4 Zn4 H4 Cl12\n1.0\n6.665984 0.000000 0.000000\n0.000000 8.987596 0.000000\n0.000000 0.000000 11.820897\nK Zn H Cl\n4 4 4 12\ndirect\n0.189202 0.013487 0.006578 K\n0.310798 0.986513 0.506578 K\n0.810798 0.513487 0.493422 K\n0.689202 0.486513 0.993422 K\n0.266840 0.390866 0.244399 Zn\n0.233160 0.609134 0.744399 Zn\n0.733160 0.890866 0.255601 Zn\n0.766840 0.109134 0.755601 Zn\n0.174141 0.566633 0.273939 H\n0.325859 0.433367 0.773939 H\n0.825859 0.066633 0.226061 H\n0.674141 0.933367 0.726061 H\n0.098676 0.080714 0.746075 Cl\n0.401324 0.919286 0.246075 Cl\n0.901324 0.580714 0.753925 Cl\n0.598676 0.419286 0.253925 Cl\n0.149935 0.364872 0.066874 Cl\n0.350065 0.635128 0.566874 Cl\n0.850065 0.864872 0.433126 Cl\n0.649935 0.135128 0.933126 Cl\n0.107492 0.272660 0.383751 Cl\n0.392508 0.727340 0.883751 Cl\n0.892508 0.772660 0.116249 Cl\n0.607492 0.227340 0.616249 Cl\n",
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{
"id": "mp-16622",
"created_at": "2022-09-04T14:48:31.179960Z",
"structure_string": "Nd2 Al14 Au6\n1.0\n7.470183 -4.080041 0.000000\n7.470183 4.080041 0.000000\n5.241759 0.000000 6.706290\nNd Al Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.430887 0.647305 0.831792 Al\n0.831792 0.430887 0.647305 Al\n0.647305 0.831792 0.430887 Al\n0.069113 0.668208 0.852695 Al\n0.852695 0.069113 0.668208 Al\n0.668208 0.852695 0.069113 Al\n0.569113 0.352695 0.168208 Al\n0.168208 0.569113 0.352695 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.331792 0.147305 0.930887 Al\n0.147305 0.930887 0.331792 Al\n0.930887 0.331792 0.147305 Al\n0.352695 0.168208 0.569113 Al\n0.750000 0.070966 0.429034 Au\n0.429034 0.750000 0.070966 Au\n0.070966 0.429034 0.750000 Au\n0.250000 0.929034 0.570966 Au\n0.570966 0.250000 0.929034 Au\n0.929034 0.570966 0.250000 Au\n",
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"formula_full": "Nd2 Al14 Au6",
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"updated_at": "2021-11-28T01:39:59.788000Z",
"spacegroup": 167
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{
"id": "mp-1040803",
"created_at": "2022-09-04T14:48:31.570437Z",
"structure_string": "La1 Cr1 Mo1 O6\n1.0\n5.500692 0.000000 0.000000\n-0.025006 5.504555 0.000000\n-2.733976 -2.754671 3.910759\nLa Cr Mo O\n1 1 1 6\ndirect\n0.745032 0.741032 0.018201 La\n0.998898 0.489785 0.511628 Cr\n0.501379 0.990849 0.511925 Mo\n0.187639 0.748108 0.571804 O\n0.714674 0.713013 0.509868 O\n0.297659 0.280807 0.484302 O\n0.728617 0.196920 0.018642 O\n0.275882 0.768917 0.003136 O\n0.790397 0.229159 0.472143 O\n",
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{
"id": "mp-1025144",
"created_at": "2022-09-04T14:48:31.059533Z",
"structure_string": "Ce2 Ga2 Ge2\n1.0\n-2.129767 2.129767 7.352644\n2.129767 -2.129767 7.352644\n2.129767 2.129767 -7.352644\nCe Ga Ge\n2 2 2\ndirect\n0.582092 0.582092 0.000000 Ce\n0.332092 0.832092 0.500000 Ce\n0.165637 0.165637 0.000000 Ga\n0.915637 0.415637 0.500000 Ga\n0.999270 0.999270 0.000000 Ge\n0.749270 0.249270 0.500000 Ge\n",
"nsites": 6,
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],
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{
"id": "mp-1104198",
"created_at": "2022-09-04T14:48:15.718462Z",
"structure_string": "Cu2 N4 Cl8\n1.0\n3.815768 -7.210054 0.000000\n3.815768 7.210054 0.000000\n0.000000 0.000000 7.615912\nCu N Cl\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.355778 0.644222 0.000000 N\n0.855778 0.144222 0.500000 N\n0.644222 0.355778 0.000000 N\n0.144222 0.855778 0.500000 N\n0.148790 0.851210 0.000000 Cl\n0.648790 0.351210 0.500000 Cl\n0.851210 0.148790 0.000000 Cl\n0.351210 0.648790 0.500000 Cl\n0.800759 0.800759 0.199588 Cl\n0.199241 0.199241 0.800412 Cl\n0.699241 0.699241 0.699588 Cl\n0.300759 0.300759 0.300412 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cu",
"N",
"Cl"
],
"chemical_system": "Cl-Cu-N",
"density": 1.8494999878753513,
"density_atomic": 0.03340839745794423,
"volume": 419.0563171317551,
"volume_molar": 18.02582948667592,
"formula_full": "Cu2 N4 Cl8",
"formula_reduced": "Cu(NCl2)2",
"formula_anonymous": "AB2C4",
"energy": -41.70226566,
"energy_per_atom": -2.9787332614285718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.79026566,
"band_gap": 0.0051999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0176217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.751000Z",
"spacegroup": 64
},
{
"id": "mp-1222039",
"created_at": "2022-09-04T14:48:31.385944Z",
"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"C",
"N"
],
"chemical_system": "C-Mn-N-Zn",
"density": 7.147062617164688,
"density_atomic": 0.08829538764755322,
"volume": 226.51239813152603,
"volume_molar": 6.820447727166054,
"formula_full": "Mn12 Zn4 C1 N3",
"formula_reduced": "Mn12Zn4CN3",
"formula_anonymous": "AB3C4D12",
"energy": -153.28154024,
"energy_per_atom": -7.664077012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.19854024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9674786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.687000Z",
"spacegroup": 123
}
]
}