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{
"id": "jvasp-29093",
"created_at": "2022-09-04T14:38:00.540198Z",
"updated_at": "2022-09-04T14:38:00.540216Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.469145 -0.000000 -0.000000\n-1.734572 3.004173 0.000579\n-0.000000 0.006604 34.421836\nTe Mo W S\n6 3 1 2\ndirect\n0.333914 0.667829 0.730854 Te\n0.666095 0.332187 0.030226 Te\n0.666970 0.333937 0.412987 Te\n0.665813 0.331625 0.137705 Te\n0.666674 0.333345 0.520481 Te\n0.334291 0.668581 0.622949 Te\n0.332611 0.665220 0.083880 Mo\n0.333497 0.666990 0.466775 Mo\n0.666456 0.332909 0.275306 Mo\n0.667453 0.334903 0.676966 W\n0.333122 0.666244 0.318385 S\n0.333109 0.666218 0.232235 S\n",
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{
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.381961 0.000000 -0.000000\n-1.690980 2.928828 -0.000009\n-0.000000 -0.000111 38.353537\nTe Mo W Se\n2 2 2 6\ndirect\n0.333358 0.666716 0.706447 Te\n0.333355 0.666713 0.608544 Te\n0.333307 0.666614 0.093919 Mo\n0.666692 0.333384 0.657561 Mo\n0.333313 0.666626 0.469639 W\n0.666688 0.333376 0.281795 W\n0.333355 0.666710 0.325100 Se\n0.666637 0.333274 0.050918 Se\n0.666648 0.333296 0.426355 Se\n0.666646 0.333290 0.137033 Se\n0.666649 0.333297 0.512937 Se\n0.333353 0.666708 0.238498 Se\n",
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{
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"created_at": "2022-09-04T14:38:01.381744Z",
"updated_at": "2022-09-04T14:38:01.381773Z",
"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
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"volume": 212.50920227286267,
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{
"id": "jvasp-57122",
"created_at": "2022-09-04T14:37:54.140154Z",
"updated_at": "2022-09-04T14:37:54.140178Z",
"structure_string": "Nd1 Ga3 B4 O12\n1.0\n5.901085 -0.004668 -1.474353\n-1.886959 5.591262 -1.474353\n-0.003354 -0.004668 6.082476\nNd Ga B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.448497 -0.000000 0.551504 Ga\n0.000000 0.551503 0.448497 Ga\n0.551503 0.448496 0.000000 Ga\n0.054873 0.499999 0.945128 B\n0.500000 0.499999 0.500001 B\n0.499999 0.945127 0.054873 B\n0.945127 0.054872 0.500001 B\n0.355007 0.644992 0.500001 O\n0.500000 0.355007 0.644993 O\n0.644992 0.499999 0.355008 O\n0.027803 0.625063 0.785848 O\n0.374936 0.972197 0.214153 O\n0.500000 0.090245 0.909755 O\n0.909753 0.499999 0.090246 O\n0.090246 0.909754 0.500001 O\n0.972196 0.214152 0.374937 O\n0.625063 0.785847 0.027803 O\n0.214153 0.374936 0.972198 O\n0.785847 0.027802 0.625064 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Nd1 Ga3 B4 O12",
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{
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"created_at": "2022-09-04T14:37:36.008317Z",
"updated_at": "2022-09-04T14:37:36.008337Z",
"structure_string": "Sm1 Bi2 I1 O4\n1.0\n3.982375 -0.000000 -0.000000\n-0.000000 3.982375 0.000000\n-0.000000 0.000000 9.667713\nSm Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500001 0.260449 Bi\n0.500001 0.500001 0.739551 Bi\n0.000000 0.000000 0.500000 I\n0.500001 0.000000 0.147037 O\n0.000000 0.500001 0.147037 O\n0.500001 0.000000 0.852962 O\n0.000000 0.500001 0.852962 O\n",
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"volume": 153.32326365140864,
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"formula_full": "Sm1 Bi2 I1 O4",
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"spacegroup": 123
},
{
"id": "jvasp-40982",
"created_at": "2022-09-04T14:37:54.115799Z",
"updated_at": "2022-09-04T14:37:54.115816Z",
"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n5.788910 -0.007888 -0.002932\n-2.887524 5.017146 -0.000965\n-2.894408 -1.664764 4.767554\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500001 0.500001 0.500000 Li\n-0.000000 0.000000 0.500000 Li\n0.500001 0.500000 0.000001 Cr\n0.500000 -0.000000 0.000000 Cr\n0.000001 0.500001 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.483661 0.741825 0.225507 O\n0.982675 0.233484 0.216180 O\n0.982676 0.749183 0.216179 O\n0.516340 0.258176 0.774494 O\n0.466973 0.233481 0.216176 O\n0.017327 0.766518 0.783820 O\n0.017325 0.250818 0.783822 O\n0.533029 0.766521 0.783825 O\n",
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"volume": 138.29333331243498,
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"formula_full": "Li3 Cr3 Fe1 O8",
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{
"id": "jvasp-56714",
"created_at": "2022-09-04T14:37:54.054108Z",
"updated_at": "2022-09-04T14:37:54.054137Z",
"structure_string": "K1 Ni1 P3 O9\n1.0\n5.993689 0.001396 -1.843036\n-2.495301 5.449566 -1.843036\n0.000895 0.001396 6.270653\nK Ni P O\n1 1 3 9\ndirect\n0.495091 0.495091 0.495090 K\n0.003081 0.003081 0.003081 Ni\n0.027689 0.898782 0.479139 P\n0.898782 0.479140 0.027688 P\n0.479141 0.027689 0.898781 P\n0.368663 0.102064 0.073975 O\n0.073976 0.368663 0.102063 O\n0.269552 0.864066 0.623425 O\n0.895546 0.945237 0.639499 O\n0.945237 0.639501 0.895544 O\n0.864066 0.623427 0.269551 O\n0.639501 0.895546 0.945235 O\n0.102064 0.073976 0.368663 O\n0.623427 0.269552 0.864065 O\n",
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{
"id": "jvasp-25821",
"created_at": "2022-09-04T14:37:37.709792Z",
"updated_at": "2022-09-04T14:37:37.709815Z",
"structure_string": "Ba12 Bi4 Cl12 O12\n1.0\n7.089871 0.000000 0.000000\n-0.000000 12.163112 0.000000\n0.000000 0.000000 12.084775\nBa Bi Cl O\n12 4 12 12\ndirect\n0.173696 0.068899 0.888523 Ba\n0.847769 0.750000 0.472815 Ba\n0.152231 0.250000 0.527184 Ba\n0.826304 0.931101 0.111477 Ba\n0.326304 0.568899 0.388523 Ba\n0.826304 0.568899 0.111477 Ba\n0.673696 0.431101 0.611476 Ba\n0.326304 0.931101 0.388523 Ba\n0.173696 0.431101 0.888523 Ba\n0.673696 0.068899 0.611476 Ba\n0.652231 0.250000 0.972815 Ba\n0.347769 0.750000 0.027185 Ba\n0.098190 0.250000 0.131818 Bi\n0.598190 0.250000 0.368182 Bi\n0.901810 0.750000 0.868182 Bi\n0.401810 0.750000 0.631818 Bi\n0.387370 0.495623 0.135746 Cl\n0.112630 0.995623 0.635745 Cl\n0.418495 0.250000 0.734062 Cl\n0.887370 0.495623 0.364254 Cl\n0.612630 0.504377 0.864254 Cl\n0.387370 0.004377 0.135746 Cl\n0.581505 0.750000 0.265938 Cl\n0.612630 0.995623 0.864254 Cl\n0.112630 0.504377 0.635745 Cl\n0.081505 0.750000 0.234062 Cl\n0.887370 0.004377 0.364254 Cl\n0.918495 0.250000 0.765938 Cl\n0.429528 0.126981 0.444463 O\n0.570472 0.873019 0.555536 O\n0.929528 0.373019 0.055537 O\n0.788980 0.250000 0.501243 O\n0.288980 0.250000 0.998757 O\n0.570472 0.626981 0.555536 O\n0.929528 0.126981 0.055537 O\n0.429528 0.373019 0.444463 O\n0.070472 0.873019 0.944463 O\n0.211020 0.750000 0.498757 O\n0.711020 0.750000 0.001243 O\n0.070472 0.626981 0.944463 O\n",
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"density_atomic": 0.03838295291993559,
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"formula_full": "Ba12 Bi4 Cl12 O12",
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{
"id": "jvasp-26393",
"created_at": "2022-09-04T14:37:54.091286Z",
"updated_at": "2022-09-04T14:37:54.091318Z",
"structure_string": "Nb1 Tl1 Br4 O1\n1.0\n4.014914 0.000000 0.000000\n-2.007457 6.237289 -2.010723\n0.000000 0.026236 7.712990\nNb Tl Br O\n1 1 4 1\ndirect\n0.548272 0.000000 0.500000 Nb\n-0.002553 0.000000 0.000000 Tl\n0.635726 0.294643 0.808902 Br\n0.345145 0.713945 0.663887 Br\n0.341084 0.705358 0.191099 Br\n0.631200 0.286056 0.336114 Br\n0.000423 0.000000 0.500000 O\n",
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"formula_full": "Nb1 Tl1 Br4 O1",
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{
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"created_at": "2022-09-04T14:37:36.119649Z",
"updated_at": "2022-09-04T14:37:36.119676Z",
"structure_string": "Ca4 Sb2 Mo2 O12\n1.0\n0.000000 5.559729 -0.035266\n8.036466 0.000000 0.000000\n0.000000 0.026688 -5.819631\nCa Sb Mo O\n4 2 2 12\ndirect\n0.482009 0.250000 0.565390 Ca\n0.517991 0.750000 0.434611 Ca\n0.011405 0.250000 0.057845 Ca\n0.988596 0.750000 0.942155 Ca\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.329967 0.438922 0.288769 O\n0.599893 0.250000 0.962587 O\n0.670033 0.938922 0.711232 O\n0.116466 0.750000 0.545839 O\n0.206474 0.059747 0.820194 O\n0.793527 0.940254 0.179807 O\n0.206474 0.440254 0.820194 O\n0.329967 0.061078 0.288769 O\n0.883535 0.250000 0.454161 O\n0.670033 0.561079 0.711232 O\n0.793527 0.559747 0.179807 O\n0.400108 0.750000 0.037414 O\n",
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"formula_full": "Ca4 Sb2 Mo2 O12",
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},
{
"id": "jvasp-28597",
"created_at": "2022-09-04T14:37:54.035951Z",
"updated_at": "2022-09-04T14:37:54.035960Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223522 0.000000 -0.000002\n-1.611760 2.791654 -0.000037\n-0.000016 -0.000477 33.598497\nMo W Se S\n2 2 2 6\ndirect\n0.333313 0.666627 0.093240 Mo\n0.666685 0.333372 0.284564 Mo\n0.333312 0.666626 0.469299 W\n0.666685 0.333372 0.655813 W\n0.666635 0.333271 0.042373 Se\n0.666657 0.333316 0.144165 Se\n0.333360 0.666722 0.330874 S\n0.333358 0.666718 0.702359 S\n0.666637 0.333278 0.422731 S\n0.666653 0.333308 0.515874 S\n0.333343 0.666688 0.238230 S\n0.333345 0.666692 0.609228 S\n",
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"volume": 302.35146617651554,
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-28687",
"created_at": "2022-09-04T14:37:54.035364Z",
"updated_at": "2022-09-04T14:37:54.035389Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n3.406218 0.000000 0.000000\n-1.703108 2.949880 0.000053\n0.000000 0.000408 37.220349\nTe Mo Se S\n4 4 2 2\ndirect\n0.333322 0.666645 0.326357 Te\n0.666648 0.333296 0.421883 Te\n0.666632 0.333262 0.522661 Te\n0.333343 0.666689 0.225512 Te\n0.333392 0.666784 0.097201 Mo\n0.333303 0.666606 0.472290 Mo\n0.666669 0.333339 0.275964 Mo\n0.666637 0.333274 0.657503 Mo\n0.333293 0.666587 0.701713 Se\n0.333307 0.666615 0.613214 Se\n0.666733 0.333466 0.056886 S\n0.666721 0.333440 0.137564 S\n",
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"volume": 373.98762330535817,
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"formula_full": "Te4 Mo4 Se2 S2",
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]
}