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{
"id": "mp-1210092",
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{
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"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.088758 -6.530826 0.000000\n8.088758 6.530826 0.000000\n2.815799 0.000000 10.007546\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.063930 0.154574 0.655343 Mo\n0.655343 0.063930 0.154574 Mo\n0.154574 0.655343 0.063930 Mo\n0.936070 0.845426 0.344657 Mo\n0.344657 0.936070 0.845426 Mo\n0.845426 0.344657 0.936070 Mo\n0.062037 0.832864 0.718578 Mo\n0.718578 0.062037 0.832864 Mo\n0.832864 0.718578 0.062037 Mo\n0.937963 0.167136 0.281422 Mo\n0.281422 0.937963 0.167136 Mo\n0.167136 0.281422 0.937963 Mo\n0.690062 0.690062 0.690062 N\n0.309938 0.309938 0.309938 N\n0.208391 0.214654 0.580290 O\n0.580290 0.208391 0.214654 O\n0.214654 0.580290 0.208391 O\n0.791609 0.785346 0.419710 O\n0.419710 0.791609 0.785346 O\n0.785346 0.419710 0.791609 O\n0.170494 0.974688 0.785095 O\n0.785095 0.170494 0.974688 O\n0.974688 0.785095 0.170494 O\n0.829506 0.025312 0.214905 O\n0.214905 0.829506 0.025312 O\n0.025312 0.214905 0.829506 O\n0.936868 0.263696 0.577871 O\n0.577871 0.936868 0.263696 O\n0.263696 0.577871 0.936868 O\n0.063132 0.736304 0.422129 O\n0.422129 0.063132 0.736304 O\n0.736304 0.422129 0.063132 O\n0.913421 0.025656 0.787831 O\n0.787831 0.913421 0.025656 O\n0.025656 0.787831 0.913421 O\n0.086579 0.974344 0.212169 O\n0.212169 0.086579 0.974344 O\n0.974344 0.212169 0.086579 O\n0.083505 0.992968 0.574240 O\n0.574240 0.083505 0.992968 O\n0.992968 0.574240 0.083505 O\n0.916495 0.007032 0.425760 O\n0.425760 0.916495 0.007032 O\n0.007032 0.425760 0.916495 O\n0.204974 0.721748 0.670498 O\n0.670498 0.204974 0.721748 O\n0.721748 0.670498 0.204974 O\n0.795026 0.278252 0.329502 O\n0.329502 0.795026 0.278252 O\n0.278252 0.329502 0.795026 O\n0.934006 0.777216 0.675361 O\n0.675361 0.934006 0.777216 O\n0.777216 0.675361 0.934006 O\n0.065994 0.222784 0.324639 O\n0.324639 0.065994 0.222784 O\n0.222784 0.324639 0.065994 O\n0.441400 0.952288 0.447980 O\n0.447980 0.441400 0.952288 O\n0.952288 0.447980 0.441400 O\n0.558600 0.047712 0.552020 O\n0.552020 0.558600 0.047712 O\n0.047712 0.552020 0.558600 O\n0.446467 0.508621 0.752981 O\n0.752981 0.446467 0.508621 O\n0.508621 0.752981 0.446467 O\n0.553533 0.491379 0.247019 O\n0.247019 0.553533 0.491379 O\n0.491379 0.247019 0.553533 O\n",
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"formula_full": "Ce1 Mo12 N2 O54",
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{
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"created_at": "2022-09-04T14:40:24.443964Z",
"structure_string": "Sr4 S4 O16\n1.0\n0.000000 0.000000 5.203341\n4.811427 0.000000 0.000000\n0.000000 14.029862 0.000000\nSr S O\n4 4 16\ndirect\n0.250000 0.280398 0.602558 Sr\n0.250000 0.219602 0.102558 Sr\n0.750000 0.719602 0.397442 Sr\n0.750000 0.780398 0.897442 Sr\n0.250000 0.317440 0.869582 S\n0.250000 0.182560 0.369582 S\n0.750000 0.682560 0.130418 S\n0.750000 0.817440 0.630418 S\n0.750000 0.375365 0.140945 O\n0.750000 0.124635 0.640945 O\n0.250000 0.624635 0.859055 O\n0.250000 0.875365 0.359055 O\n0.750000 0.674206 0.722973 O\n0.750000 0.825794 0.222973 O\n0.250000 0.325794 0.277027 O\n0.250000 0.174206 0.777027 O\n0.016869 0.236843 0.927034 O\n0.483131 0.263157 0.427034 O\n0.516869 0.763157 0.072966 O\n0.983131 0.736843 0.572966 O\n0.983131 0.763157 0.072966 O\n0.516869 0.736843 0.572966 O\n0.483131 0.236843 0.927034 O\n0.016869 0.263157 0.427034 O\n",
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"volume": 351.24454524946407,
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{
"id": "mp-389",
"created_at": "2022-09-04T14:40:24.438918Z",
"structure_string": "Si4 Pd4\n1.0\n3.469074 0.000000 0.000000\n0.000000 5.645056 0.000000\n0.000000 0.000000 6.161739\nSi Pd\n4 4\ndirect\n0.250000 0.676810 0.072725 Si\n0.750000 0.323190 0.927275 Si\n0.250000 0.176810 0.427275 Si\n0.750000 0.823190 0.572725 Si\n0.250000 0.503990 0.690877 Pd\n0.750000 0.496010 0.309123 Pd\n0.250000 0.003990 0.809123 Pd\n0.750000 0.996010 0.190877 Pd\n",
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{
"id": "mp-569791",
"created_at": "2022-09-04T14:40:24.427082Z",
"structure_string": "Pr6 Mn2 Bi10\n1.0\n4.864618 -8.425765 0.000000\n4.864618 8.425765 0.000000\n0.000000 0.000000 6.530158\nPr Mn Bi\n6 2 10\ndirect\n0.620637 0.620637 0.750000 Pr\n0.379363 0.000000 0.750000 Pr\n0.620637 0.000000 0.250000 Pr\n0.000000 0.379363 0.750000 Pr\n0.379363 0.379363 0.250000 Pr\n0.000000 0.620637 0.250000 Pr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.254262 0.000000 0.250000 Bi\n0.000000 0.254262 0.250000 Bi\n0.000000 0.745738 0.750000 Bi\n0.333333 0.666667 0.500000 Bi\n0.333333 0.666667 0.000000 Bi\n0.254262 0.254262 0.750000 Bi\n0.666667 0.333333 0.500000 Bi\n0.745738 0.745738 0.250000 Bi\n0.745738 0.000000 0.750000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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"density": 9.445883692279512,
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"volume": 535.3179050094504,
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"formula_full": "Pr6 Mn2 Bi10",
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{
"id": "mp-560603",
"created_at": "2022-09-04T14:40:24.424344Z",
"structure_string": "Na4 Mg2 Si10 O24\n1.0\n8.737959 0.000000 0.000000\n0.000000 5.333760 0.000000\n0.000000 2.347013 9.045633\nNa Mg Si O\n4 2 10 24\ndirect\n0.542906 0.000000 0.750000 Na\n0.457094 0.000000 0.250000 Na\n0.948544 0.500000 0.750000 Na\n0.051456 0.500000 0.250000 Na\n0.346105 0.500000 0.750000 Mg\n0.653895 0.500000 0.250000 Mg\n0.665649 0.301986 0.963359 Si\n0.151351 0.180595 0.044450 Si\n0.151351 0.819405 0.455550 Si\n0.334351 0.301986 0.463359 Si\n0.848649 0.819405 0.955550 Si\n0.334351 0.698014 0.036641 Si\n0.848649 0.180595 0.544450 Si\n0.152114 0.000000 0.750000 Si\n0.665649 0.698014 0.536641 Si\n0.847886 0.000000 0.250000 Si\n0.246348 0.585792 0.408575 O\n0.504131 0.308555 0.401569 O\n0.753652 0.414208 0.591425 O\n0.504131 0.691445 0.098431 O\n0.766251 0.899256 0.612111 O\n0.306336 0.200359 0.644250 O\n0.156020 0.761045 0.638064 O\n0.693664 0.799641 0.355750 O\n0.693664 0.200359 0.144250 O\n0.753652 0.585792 0.908575 O\n0.233749 0.899256 0.112111 O\n0.246348 0.414208 0.091425 O\n0.306336 0.799641 0.855750 O\n0.495869 0.308555 0.901569 O\n0.843980 0.238955 0.361936 O\n0.233749 0.100744 0.387889 O\n0.985584 0.817641 0.375633 O\n0.985584 0.182359 0.124367 O\n0.014416 0.817641 0.875633 O\n0.495869 0.691445 0.598431 O\n0.014416 0.182359 0.624367 O\n0.156020 0.238955 0.861936 O\n0.766251 0.100744 0.887889 O\n0.843980 0.761045 0.138064 O\n",
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{
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"structure_string": "Pr4 Zn6 Ge12\n1.0\n2.999525 -12.465647 0.000000\n2.999525 12.465647 0.000000\n0.000000 0.000000 5.989983\nPr Zn Ge\n4 6 12\ndirect\n0.393752 0.606248 0.750000 Pr\n0.606248 0.393752 0.250000 Pr\n0.894221 0.105779 0.250000 Pr\n0.105779 0.894221 0.750000 Pr\n0.734946 0.734946 0.000000 Zn\n0.840051 0.159949 0.750000 Zn\n0.734946 0.734946 0.500000 Zn\n0.265054 0.265054 0.000000 Zn\n0.159949 0.840051 0.250000 Zn\n0.265054 0.265054 0.500000 Zn\n0.083003 0.485200 0.034005 Ge\n0.916997 0.514800 0.534005 Ge\n0.514800 0.916997 0.034005 Ge\n0.485200 0.083003 0.534005 Ge\n0.916997 0.514800 0.965995 Ge\n0.083003 0.485200 0.465995 Ge\n0.485200 0.083003 0.965995 Ge\n0.058044 0.941956 0.250000 Ge\n0.569144 0.430856 0.750000 Ge\n0.430856 0.569144 0.250000 Ge\n0.941956 0.058044 0.750000 Ge\n0.514800 0.916997 0.465995 Ge\n",
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{
"id": "mp-1112980",
"created_at": "2022-09-04T14:40:24.422402Z",
"structure_string": "Cs3 Bi1 Br6\n1.0\n0.000000 6.289328 6.289328\n6.289328 0.000000 6.289328\n6.289328 6.289328 0.000000\nCs Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Bi\n0.771707 0.228293 0.228293 Br\n0.228293 0.228293 0.771707 Br\n0.228293 0.771707 0.771707 Br\n0.228293 0.771707 0.228293 Br\n0.771707 0.228293 0.771707 Br\n0.771707 0.771707 0.228293 Br\n",
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{
"id": "mp-1047494",
"created_at": "2022-09-04T14:40:24.411939Z",
"structure_string": "Ca4 Y2 Mn2 O10\n1.0\n-2.714419 2.804581 8.231799\n2.714419 -2.804581 8.231799\n2.714419 2.804581 -8.231799\nCa Y Mn O\n4 2 2 10\ndirect\n0.874240 0.892472 0.965377 Ca\n0.572904 0.591137 0.965377 Ca\n0.125760 0.091137 0.018232 Ca\n0.427096 0.392472 0.018232 Ca\n0.210183 0.711660 0.421844 Y\n0.789817 0.211660 0.501477 Y\n0.000000 0.512720 0.512720 Mn\n0.500000 0.012720 0.512720 Mn\n0.172275 0.302786 0.975061 O\n0.827725 0.802786 0.130511 O\n0.795377 0.423399 0.479106 O\n0.204623 0.683729 0.628023 O\n0.444293 0.923399 0.628023 O\n0.555707 0.183729 0.479106 O\n0.767853 0.773843 0.511115 O\n0.232147 0.743262 0.005991 O\n0.237271 0.243262 0.511115 O\n0.762729 0.273843 0.005991 O\n",
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{
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"created_at": "2022-09-04T14:40:24.410472Z",
"structure_string": "Rb2 N6\n1.0\n-3.231743 3.231743 3.847584\n3.231743 -3.231743 3.847584\n3.231743 3.231743 -3.847584\nRb N\n2 6\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.130237 0.630237 0.760474 N\n0.869763 0.369763 0.239526 N\n0.630237 0.869763 0.500000 N\n0.369763 0.130237 0.500000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"N"
],
"chemical_system": "N-Rb",
"density": 2.63406401653641,
"density_atomic": 0.04977007005030294,
"volume": 160.73917500848094,
"volume_molar": 12.099924219341831,
"formula_full": "Rb2 N6",
"formula_reduced": "RbN3",
"formula_anonymous": "AB3",
"energy": -55.27836909,
"energy_per_atom": -6.90979613625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.11236909,
"band_gap": 4.1608,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.188000Z",
"spacegroup": 140
},
{
"id": "mp-1174802",
"created_at": "2022-09-04T14:40:24.407240Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.444653 14.778563 0.000000\n-1.444653 14.778563 0.000000\n0.000000 0.631404 5.873119\nLi Mn Co O\n8 2 4 14\ndirect\n0.577299 0.577299 0.219189 Li\n0.709244 0.709244 0.639545 Li\n0.855598 0.855598 0.075344 Li\n0.143293 0.143293 0.933596 Li\n0.284737 0.284737 0.357925 Li\n0.427184 0.427184 0.784264 Li\n0.002994 0.002994 0.498935 Li\n0.142901 0.142901 0.422355 Li\n0.001901 0.001901 0.998465 Mn\n0.710678 0.710678 0.148353 Mn\n0.285102 0.285102 0.858681 Co\n0.427890 0.427890 0.288866 Co\n0.580208 0.580208 0.696099 Co\n0.855873 0.855873 0.569247 Co\n0.501406 0.501406 0.222303 O\n0.640147 0.640147 0.684201 O\n0.780959 0.780959 0.093314 O\n0.066502 0.066502 0.948800 O\n0.214584 0.214584 0.365066 O\n0.355485 0.355485 0.813156 O\n0.927072 0.927072 0.515474 O\n0.648458 0.648458 0.174513 O\n0.785691 0.785691 0.626086 O\n0.933881 0.933881 0.056980 O\n0.214832 0.214832 0.917736 O\n0.356611 0.356611 0.330405 O\n0.498989 0.498989 0.779872 O\n0.070480 0.070480 0.481230 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.139270691886273,
"density_atomic": 0.11165122286769144,
"volume": 250.78095233386261,
"volume_molar": 5.39370783886204,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.91605479,
"energy_per_atom": -6.5327162425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.41005479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.162000Z",
"spacegroup": 8
},
{
"id": "mp-19141",
"created_at": "2022-09-04T14:40:24.403783Z",
"structure_string": "K12 Co4 O14\n1.0\n9.208367 0.000000 0.000000\n0.000000 6.636978 0.000000\n0.000000 6.256506 9.311600\nK Co O\n12 4 14\ndirect\n0.798020 0.422114 0.212772 K\n0.298020 0.577886 0.287228 K\n0.348947 0.931417 0.433149 K\n0.848947 0.068583 0.066851 K\n0.651053 0.068583 0.566851 K\n0.151053 0.931417 0.933149 K\n0.473074 0.196754 0.057066 K\n0.973074 0.803246 0.442934 K\n0.526926 0.803246 0.942934 K\n0.026926 0.196754 0.557066 K\n0.201980 0.577886 0.787228 K\n0.701980 0.422114 0.712772 K\n0.356621 0.309981 0.635707 Co\n0.856621 0.690019 0.864293 Co\n0.643379 0.690019 0.364293 Co\n0.143379 0.309981 0.135707 Co\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.667478 0.965290 0.357613 O\n0.167478 0.034710 0.142387 O\n0.301640 0.499875 0.071860 O\n0.801640 0.500125 0.428140 O\n0.698360 0.500125 0.928140 O\n0.198360 0.499875 0.571860 O\n0.404124 0.243936 0.808572 O\n0.904124 0.756064 0.691428 O\n0.595876 0.756064 0.191428 O\n0.095876 0.243936 0.308572 O\n0.832522 0.965290 0.857613 O\n0.332522 0.034710 0.642387 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 2.7104575605490435,
"density_atomic": 0.05271618157758359,
"volume": 569.085223971473,
"volume_molar": 11.423704410641124,
"formula_full": "K12 Co4 O14",
"formula_reduced": "K6Co2O7",
"formula_anonymous": "A2B6C7",
"energy": -157.23063882000002,
"energy_per_atom": -5.241021294000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.06063882,
"band_gap": 0.8768,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0036638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.076000Z",
"spacegroup": 14
}
]
}