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{
"id": "jvasp-11446",
"created_at": "2022-09-04T14:37:19.886390Z",
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"structure_string": "Tb2 Fe17\n1.0\n6.208488 0.035807 0.801177\n0.708975 6.167977 0.801177\n0.039925 0.035807 6.259841\nTb Fe\n2 17\ndirect\n0.655654 0.655655 0.655654 Tb\n0.344346 0.344347 0.344346 Tb\n0.295676 0.704323 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.846779 0.336502 0.336502 Fe\n0.336501 0.846780 0.336502 Fe\n0.663498 0.663500 0.153221 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.295678 0.704323 Fe\n0.336502 0.336502 0.846779 Fe\n0.295678 0.000001 0.704323 Fe\n-0.000000 0.704323 0.295677 Fe\n0.704323 0.295678 0.000000 Fe\n0.704323 0.000001 0.295677 Fe\n0.909537 0.909538 0.909538 Fe\n0.663499 0.153222 0.663499 Fe\n0.090463 0.090463 0.090463 Fe\n0.500000 0.000000 0.000000 Fe\n0.153221 0.663500 0.663499 Fe\n",
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{
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"structure_string": "Nd2 Fe17\n1.0\n6.270392 0.033150 0.787033\n0.698517 6.231451 0.787033\n0.036878 0.033150 6.319483\nNd Fe\n2 17\ndirect\n0.655239 0.655239 0.655238 Nd\n0.344761 0.344761 0.344761 Nd\n0.334884 0.334884 0.848447 Fe\n0.334884 0.848448 0.334883 Fe\n0.848448 0.334884 0.334883 Fe\n0.151553 0.665116 0.665115 Fe\n0.665116 0.665116 0.151551 Fe\n0.665116 0.151552 0.665116 Fe\n0.287100 -0.000000 0.712900 Fe\n0.090982 0.090982 0.090982 Fe\n0.712901 -0.000000 0.287099 Fe\n0.000000 0.287099 0.712900 Fe\n0.287100 0.712901 -0.000001 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.909018 0.909017 0.909016 Fe\n0.712901 0.287099 -0.000001 Fe\n0.000000 0.712901 0.287099 Fe\n",
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{
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"updated_at": "2022-09-04T14:36:10.251356Z",
"structure_string": "Pr2 Fe17\n1.0\n6.287299 0.030509 0.788304\n0.699403 6.248352 0.788304\n0.033948 0.030509 6.336435\nPr Fe\n2 17\ndirect\n0.344903 0.344903 0.344903 Pr\n0.655097 0.655097 0.655095 Pr\n0.849037 0.334440 0.334439 Fe\n0.150963 0.665560 0.665559 Fe\n0.665559 0.665560 0.150963 Fe\n0.665560 0.150964 0.665559 Fe\n0.285321 1.000000 0.714677 Fe\n-0.000000 0.714679 0.285321 Fe\n0.714679 0.285321 -0.000001 Fe\n0.334441 0.334440 0.849035 Fe\n0.285321 0.714679 0.999999 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909004 0.909004 0.909002 Fe\n0.090996 0.090996 0.090996 Fe\n0.334440 0.849036 0.334439 Fe\n1.000000 0.285321 0.714677 Fe\n0.714679 0.000000 0.285320 Fe\n",
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{
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"created_at": "2022-09-04T14:35:58.459794Z",
"updated_at": "2022-09-04T14:35:58.459825Z",
"structure_string": "Tm4 Ni34\n1.0\n8.212304 -0.000000 -0.000000\n-4.106152 7.112064 -0.000000\n0.000000 -0.000000 7.964674\nTm Ni\n4 34\ndirect\n0.666666 0.333333 0.250000 Tm\n0.000000 0.000000 0.250000 Tm\n0.333333 0.666666 0.750000 Tm\n0.000000 0.000000 0.750000 Tm\n0.164965 0.835035 0.522523 Ni\n0.164965 0.329929 0.522523 Ni\n0.670070 0.835035 0.522523 Ni\n0.329929 0.164965 0.022524 Ni\n0.835035 0.670070 0.477476 Ni\n0.835035 0.164965 0.022524 Ni\n0.041638 0.672603 0.250000 Ni\n0.164965 0.835035 0.977476 Ni\n0.670070 0.835035 0.977476 Ni\n0.329929 0.164965 0.477476 Ni\n0.835035 0.164965 0.477476 Ni\n0.164965 0.329929 0.977476 Ni\n0.327397 0.369035 0.250000 Ni\n0.630965 0.958362 0.250000 Ni\n0.835035 0.670070 0.022524 Ni\n0.333333 0.666666 0.100753 Ni\n0.672603 0.630965 0.750000 Ni\n0.666666 0.333333 0.600753 Ni\n0.666666 0.333333 0.899246 Ni\n0.333333 0.666666 0.399246 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.327397 0.958362 0.250000 Ni\n0.369035 0.327397 0.750000 Ni\n0.958362 0.630965 0.750000 Ni\n0.041638 0.369035 0.250000 Ni\n0.630965 0.672603 0.250000 Ni\n0.369035 0.041638 0.750000 Ni\n0.672603 0.041638 0.750000 Ni\n0.958362 0.327397 0.750000 Ni\n",
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{
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"created_at": "2022-09-04T14:38:27.751350Z",
"updated_at": "2022-09-04T14:38:27.751360Z",
"structure_string": "Y2 Zn17\n1.0\n6.735910 0.002757 0.854771\n0.753503 6.693633 0.854771\n0.003084 0.002757 6.789928\nY Zn\n2 17\ndirect\n0.334190 0.334191 0.334191 Y\n0.665809 0.665810 0.665809 Y\n0.837548 0.354423 0.354423 Zn\n0.162451 0.645577 0.645577 Zn\n0.645577 0.645577 0.162451 Zn\n0.645577 0.162452 0.645577 Zn\n0.702698 0.000000 0.297302 Zn\n-0.000001 0.297302 0.702698 Zn\n0.297302 0.702698 -0.000000 Zn\n0.354422 0.354423 0.837549 Zn\n0.702698 0.297302 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.899853 0.899854 0.899854 Zn\n0.100146 0.100146 0.100146 Zn\n0.354422 0.837549 0.354423 Zn\n-0.000000 0.702698 0.297302 Zn\n0.297301 0.000000 0.702698 Zn\n",
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{
"id": "jvasp-21806",
"created_at": "2022-09-04T14:38:28.152567Z",
"updated_at": "2022-09-04T14:38:28.152585Z",
"structure_string": "Ti2 Be17\n1.0\n5.504507 -0.001628 0.694516\n0.612191 5.470358 0.694516\n-0.001820 -0.001628 5.548148\nTi Be\n2 17\ndirect\n0.836127 0.836126 0.836128 Ti\n0.163874 0.163874 0.163874 Ti\n0.846039 0.846038 0.339600 Be\n0.846039 0.339598 0.846040 Be\n0.339599 0.846038 0.846040 Be\n0.660402 0.153961 0.153962 Be\n0.153962 0.153961 0.660402 Be\n0.153961 0.660402 0.153962 Be\n0.500000 0.795067 0.204934 Be\n0.401164 0.401164 0.401165 Be\n0.500000 0.204932 0.795068 Be\n0.204933 0.795067 0.500001 Be\n0.795068 0.500000 0.204934 Be\n0.500000 -0.000000 0.500001 Be\n-0.000000 0.500000 0.500001 Be\n0.500000 0.500000 0.000001 Be\n0.598836 0.598836 0.598837 Be\n0.204933 0.500000 0.795068 Be\n0.795068 0.204932 0.500001 Be\n",
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{
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"created_at": "2022-09-04T14:38:34.295892Z",
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"structure_string": "Be17 Nb2\n1.0\n5.527251 -0.010359 0.682543\n0.602180 5.494359 0.682543\n-0.011578 -0.010359 5.569222\nBe Nb\n17 2\ndirect\n0.401263 0.401263 0.401262 Be\n0.846445 0.846445 0.339006 Be\n0.846445 0.339006 0.846445 Be\n0.339006 0.846445 0.846445 Be\n0.660993 0.153554 0.153554 Be\n0.153554 0.153554 0.660993 Be\n0.153554 0.660993 0.153554 Be\n0.500000 0.793639 0.206360 Be\n0.793639 0.206361 0.499999 Be\n0.500000 0.206361 0.793638 Be\n0.206361 0.793639 0.499999 Be\n0.793639 0.500000 0.206360 Be\n0.500000 -0.000000 0.500000 Be\n-0.000000 0.500000 0.500000 Be\n0.500000 0.500000 -0.000001 Be\n0.598737 0.598737 0.598736 Be\n0.206361 0.500000 0.793638 Be\n0.160081 0.160081 0.160081 Nb\n0.839919 0.839919 0.839918 Nb\n",
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{
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"structure_string": "Zr2 Be17\n1.0\n5.634899 0.005390 0.696113\n0.616066 5.601122 0.696113\n0.006009 0.005390 5.677730\nZr Be\n2 17\ndirect\n0.837471 0.837470 0.837469 Zr\n0.162530 0.162530 0.162530 Zr\n0.842381 0.842379 0.340282 Be\n0.842380 0.340283 0.842379 Be\n0.340283 0.842379 0.842379 Be\n0.659718 0.157620 0.157620 Be\n0.157621 0.157620 0.659717 Be\n0.157621 0.659717 0.157620 Be\n0.786225 0.500000 0.213774 Be\n0.403727 0.403726 0.403726 Be\n0.213776 0.500000 0.786224 Be\n0.500001 0.786225 0.213774 Be\n0.786225 0.213775 0.499999 Be\n0.500000 0.000000 0.500000 Be\n0.000001 0.500000 0.500000 Be\n0.500000 0.500000 -0.000001 Be\n0.596274 0.596273 0.596273 Be\n0.213776 0.786225 0.499999 Be\n0.500000 0.213775 0.786224 Be\n",
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{
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"created_at": "2022-09-04T14:35:51.062641Z",
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"structure_string": "Sm2 Fe17\n1.0\n6.240972 0.033997 0.794405\n0.703953 6.201237 0.794405\n0.037866 0.033997 6.291214\nSm Fe\n2 17\ndirect\n0.344551 0.344552 0.344552 Sm\n0.655448 0.655450 0.655449 Sm\n0.847528 0.335686 0.335686 Fe\n0.152472 0.664315 0.664315 Fe\n0.664314 0.664315 0.152473 Fe\n0.664314 0.152472 0.664315 Fe\n0.290726 0.000000 0.709274 Fe\n-0.000000 0.709275 0.290726 Fe\n0.709274 0.290726 0.000001 Fe\n0.335686 0.335686 0.847528 Fe\n0.290725 0.709275 0.000001 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909184 0.909185 0.909185 Fe\n0.090816 0.090816 0.090816 Fe\n0.335685 0.847529 0.335686 Fe\n0.000000 0.290726 0.709274 Fe\n0.709274 0.000000 0.290726 Fe\n",
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{
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"created_at": "2022-09-04T14:37:30.904752Z",
"updated_at": "2022-09-04T14:37:30.904783Z",
"structure_string": "B13 N2\n1.0\n4.673687 0.007467 2.318106\n1.440975 4.446010 2.318106\n0.010253 0.007467 5.216978\nB N\n13 2\ndirect\n0.196456 0.679621 0.196455 B\n0.196455 0.196456 0.679621 B\n0.679621 0.196456 0.196455 B\n0.320379 0.803546 0.803546 B\n0.803545 0.320380 0.803546 B\n0.803546 0.803546 0.320379 B\n0.996110 0.668534 0.996111 B\n0.996111 0.996111 0.668533 B\n0.668533 0.996111 0.996111 B\n0.331468 0.003891 0.003890 B\n0.003891 0.331467 0.003890 B\n0.003890 0.003891 0.331468 B\n0.500000 0.500001 0.500000 B\n0.615248 0.615248 0.615248 N\n0.384753 0.384753 0.384753 N\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.5871275511035234,
"density_atomic": 0.13864836590782353,
"volume": 108.18735512521171,
"volume_molar": 4.343463206774215,
"formula_full": "B13 N2",
"formula_reduced": "B13N2",
"formula_anonymous": "A2B13",
"energy_above_hull": 5.658276005555556,
"spacegroup": 166
}
]
}