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{
"id": "mp-570000",
"created_at": "2022-09-04T14:39:23.397043Z",
"structure_string": "K6 Mo4 Br18\n1.0\n3.809183 -6.597699 0.000000\n3.809183 6.597699 0.000000\n0.000000 0.000000 18.559693\nK Mo Br\n6 4 18\ndirect\n0.333333 0.666667 0.945600 K\n0.666667 0.333333 0.445600 K\n0.000000 0.000000 0.250000 K\n0.666667 0.333333 0.054400 K\n0.333333 0.666667 0.554400 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.173392 Mo\n0.333333 0.666667 0.326608 Mo\n0.666667 0.333333 0.673392 Mo\n0.666667 0.333333 0.826608 Mo\n0.230043 0.878568 0.093374 Br\n0.004473 0.554725 0.250000 Br\n0.449748 0.004473 0.750000 Br\n0.878568 0.648526 0.593374 Br\n0.230043 0.878568 0.406626 Br\n0.769957 0.121432 0.906626 Br\n0.351474 0.230043 0.906626 Br\n0.995527 0.445275 0.750000 Br\n0.550252 0.995527 0.250000 Br\n0.554725 0.550252 0.750000 Br\n0.769957 0.121432 0.593374 Br\n0.648526 0.769957 0.093374 Br\n0.445275 0.449748 0.250000 Br\n0.878568 0.648526 0.906626 Br\n0.648526 0.769957 0.406626 Br\n0.121432 0.351474 0.093374 Br\n0.351474 0.230043 0.593374 Br\n0.121432 0.351474 0.406626 Br\n",
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{
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"created_at": "2022-09-04T14:39:23.406345Z",
"structure_string": "Nb6 V2 Se12\n1.0\n3.036114 -5.258703 0.000000\n3.036114 5.258703 0.000000\n0.000000 0.000000 12.745257\nNb V Se\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.999591 Nb\n0.666667 0.333333 0.000409 Nb\n0.666667 0.333333 0.499591 Nb\n0.333333 0.666667 0.500409 Nb\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.332692 0.331090 0.368198 Se\n0.668910 0.001602 0.368198 Se\n0.998398 0.667308 0.368198 Se\n0.331090 0.332692 0.631802 Se\n0.001602 0.668910 0.631802 Se\n0.667308 0.998398 0.631802 Se\n0.667308 0.668910 0.868198 Se\n0.331090 0.998398 0.868198 Se\n0.001602 0.332692 0.868198 Se\n0.668910 0.667308 0.131802 Se\n0.998398 0.331090 0.131802 Se\n0.332692 0.001602 0.131802 Se\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Nb-Se-V",
"density": 6.556118081619706,
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"volume": 406.98210222082486,
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"formula_full": "Nb6 V2 Se12",
"formula_reduced": "Nb3VSe6",
"formula_anonymous": "AB3C6",
"energy": -144.3300181,
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"spacegroup": 182
},
{
"id": "mp-1017309",
"created_at": "2022-09-04T14:39:23.417891Z",
"structure_string": "Na2 Mg12 Cr2\n1.0\n5.137179 0.000000 0.000000\n0.000000 6.427058 0.000000\n0.000000 0.000000 10.981150\nNa Mg Cr\n2 12 2\ndirect\n0.500000 0.000000 0.833856 Na\n0.500000 0.500000 0.333856 Na\n0.500000 0.250179 0.583291 Mg\n0.500000 0.749821 0.583291 Mg\n0.000000 0.239043 0.415284 Mg\n0.000000 0.760957 0.415284 Mg\n0.000000 0.000000 0.664343 Mg\n0.000000 0.000000 0.171182 Mg\n0.500000 0.750179 0.083291 Mg\n0.500000 0.249821 0.083291 Mg\n0.000000 0.739043 0.915284 Mg\n0.000000 0.260957 0.915284 Mg\n0.000000 0.500000 0.164343 Mg\n0.000000 0.500000 0.671182 Mg\n0.500000 0.000000 0.333474 Cr\n0.500000 0.500000 0.833474 Cr\n",
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"density": 2.02266813612151,
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"formula_full": "Na2 Mg12 Cr2",
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"spacegroup": 38
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{
"id": "mp-21199",
"created_at": "2022-09-04T14:39:23.424706Z",
"structure_string": "Na3 Ge4 Pt4\n1.0\n-3.861919 3.861919 3.861919\n3.861919 -3.861919 3.861919\n3.861919 3.861919 -3.861919\nNa Ge Pt\n3 4 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.367036 0.000000 0.000000 Ge\n0.000000 0.000000 0.367036 Ge\n0.000000 0.367036 0.000000 Ge\n0.632964 0.632964 0.632964 Ge\n0.000000 0.722328 0.000000 Pt\n0.000000 0.000000 0.722328 Pt\n0.277672 0.277672 0.277672 Pt\n0.722328 0.000000 0.000000 Pt\n",
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"density": 8.215484113999937,
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"volume": 230.39310259329284,
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"formula_full": "Na3 Ge4 Pt4",
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"formula_anonymous": "A3B4C4",
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"updated_at": "2021-11-28T01:34:25.446000Z",
"spacegroup": 217
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{
"id": "mp-733796",
"created_at": "2022-09-04T14:39:23.429520Z",
"structure_string": "Ba6 Nb4 O8 F24\n1.0\n3.934134 -11.261947 0.000000\n3.934134 11.261947 0.000000\n0.000000 0.000000 7.969144\nBa Nb O F\n6 4 8 24\ndirect\n0.900346 0.900346 0.503880 Ba\n0.099654 0.099654 0.003880 Ba\n0.877466 0.493164 0.287892 Ba\n0.493164 0.877466 0.287892 Ba\n0.122534 0.506836 0.787892 Ba\n0.506836 0.122534 0.787892 Ba\n0.080301 0.362372 0.292924 Nb\n0.362372 0.080301 0.292924 Nb\n0.919699 0.637628 0.792924 Nb\n0.637628 0.919699 0.792924 Nb\n0.850258 0.227090 0.286451 O\n0.227090 0.850258 0.286451 O\n0.149742 0.772910 0.786451 O\n0.772910 0.149742 0.786451 O\n0.734783 0.734783 0.123906 O\n0.265217 0.265217 0.623906 O\n0.530412 0.530412 0.990649 O\n0.469588 0.469588 0.490649 O\n0.146567 0.551737 0.139303 F\n0.551737 0.146567 0.139303 F\n0.853433 0.448263 0.639303 F\n0.448263 0.853433 0.639303 F\n0.102306 0.323206 0.046369 F\n0.323206 0.102306 0.046369 F\n0.897694 0.676794 0.546369 F\n0.676794 0.897694 0.546369 F\n0.025963 0.148941 0.289017 F\n0.148941 0.025963 0.289017 F\n0.974037 0.851059 0.789017 F\n0.851059 0.974037 0.789017 F\n0.085531 0.312486 0.534932 F\n0.312486 0.085531 0.534932 F\n0.914469 0.687514 0.034932 F\n0.687514 0.914469 0.034932 F\n0.141114 0.550723 0.442068 F\n0.550723 0.141114 0.442068 F\n0.858886 0.449277 0.942068 F\n0.449277 0.858886 0.942068 F\n0.361746 0.564996 0.296176 F\n0.564996 0.361746 0.296176 F\n0.638254 0.435004 0.796176 F\n0.435004 0.638254 0.796176 F\n",
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{
"id": "mp-1225016",
"created_at": "2022-09-04T14:39:23.435525Z",
"structure_string": "Fe1 Co1\n1.0\n1.418069 -2.018007 0.000000\n1.418069 2.018007 0.000000\n0.000000 0.000000 4.010284\nFe Co\n1 1\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "mp-1079742",
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"structure_string": "Ge1 N2 O1 F6\n1.0\n0.000000 4.098795 4.098795\n4.098795 0.000000 4.098795\n4.098795 4.098795 0.000000\nGe N O F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.000000 0.000000 0.000000 O\n0.275685 0.724315 0.724315 F\n0.275685 0.275685 0.724315 F\n0.724315 0.275685 0.724315 F\n0.724315 0.724315 0.275685 F\n0.275685 0.724315 0.275685 F\n0.724315 0.275685 0.275685 F\n",
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{
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"structure_string": "Sr6 Li2 Nb2 O12\n1.0\n4.732963 -4.958070 0.000000\n4.732963 4.958070 0.000000\n-0.460920 0.000000 6.838929\nSr Li Nb O\n6 2 2 12\ndirect\n0.103612 0.396388 0.750000 Sr\n0.750000 0.103612 0.396388 Sr\n0.396388 0.750000 0.103612 Sr\n0.250000 0.896388 0.603612 Sr\n0.603612 0.250000 0.896388 Sr\n0.896388 0.603612 0.250000 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.452145 0.580830 0.782326 O\n0.782326 0.452145 0.580830 O\n0.580830 0.782326 0.452145 O\n0.282326 0.080830 0.952145 O\n0.952145 0.282326 0.080830 O\n0.080830 0.952145 0.282326 O\n0.547855 0.419170 0.217674 O\n0.217674 0.547855 0.419170 O\n0.419170 0.217674 0.547855 O\n0.717674 0.919170 0.047855 O\n0.047855 0.717674 0.919170 O\n0.919170 0.047855 0.717674 O\n",
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{
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"elements": [
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"formula_full": "Li28 Be12 B18 O54",
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"updated_at": "2021-11-28T01:34:36.145000Z",
"spacegroup": 176
},
{
"id": "mp-685105",
"created_at": "2022-09-04T14:39:23.445387Z",
"structure_string": "Si3 O12\n1.0\n5.026546 0.055076 0.751820\n-2.418496 4.314805 -0.700945\n1.609741 -0.757012 10.906544\nSi O\n3 12\ndirect\n0.344035 0.581490 0.656630 Si\n0.384964 0.732890 0.006093 Si\n0.394642 0.961926 0.546775 Si\n0.280330 0.968386 0.413087 O\n0.178241 0.637937 0.829583 O\n0.632929 0.903494 0.612957 O\n0.713172 0.806584 0.017811 O\n0.375228 0.272954 0.640824 O\n0.675754 0.571974 0.285197 O\n0.787134 0.569821 0.171760 O\n0.179660 0.748101 0.151395 O\n0.390828 0.936759 0.896666 O\n0.599506 0.024483 0.393776 O\n0.108835 0.615656 0.592637 O\n0.164740 0.417545 0.901477 O\n",
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"formula_full": "Si3 O12",
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{
"id": "mp-1073950",
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"structure_string": "Mg12 Si10\n1.0\n4.146543 0.000000 0.000000\n-0.094885 6.861848 0.000000\n-1.479532 -2.243981 14.948058\nMg Si\n12 10\ndirect\n0.244577 0.427650 0.942264 Mg\n0.507984 0.384692 0.501035 Mg\n0.084538 0.247844 0.646703 Mg\n0.945056 0.509337 0.351444 Mg\n0.335428 0.441843 0.166951 Mg\n0.679512 0.302409 0.809970 Mg\n0.046616 0.726068 0.580101 Mg\n0.971582 0.048838 0.421256 Mg\n0.793670 0.628945 0.051221 Mg\n0.683247 0.799625 0.883017 Mg\n0.319768 0.936791 0.105830 Mg\n0.783254 0.175576 0.021173 Mg\n0.487296 0.739783 0.447681 Si\n0.540901 0.026078 0.554215 Si\n0.153802 0.003794 0.797050 Si\n0.879344 0.787312 0.220810 Si\n0.418115 0.214450 0.311819 Si\n0.590091 0.566647 0.685679 Si\n0.140332 0.589922 0.783021 Si\n0.869843 0.163389 0.208205 Si\n0.413834 0.842121 0.305097 Si\n0.611332 0.940545 0.701848 Si\n",
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{
"id": "mp-1210213",
"created_at": "2022-09-04T14:39:23.457705Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n6.353750 3.674047 0.000000\n-6.353750 3.674047 0.000000\n0.000000 2.448442 7.275392\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.670990 0.329010 0.000000 Na\n0.329010 0.670990 0.000000 Na\n0.834129 0.165871 0.500000 Sm\n0.165871 0.834129 0.500000 Sm\n0.556191 0.556191 0.330286 Si\n0.443809 0.443809 0.669714 Si\n0.234343 0.234343 0.262325 Se\n0.765657 0.765657 0.737675 Se\n0.577602 0.921864 0.265302 Se\n0.422398 0.078136 0.734698 Se\n0.078136 0.422398 0.734698 Se\n0.921864 0.577602 0.265302 Se\n",
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]
}