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{
"id": "jvasp-49730",
"created_at": "2022-09-04T14:37:19.604329Z",
"updated_at": "2022-09-04T14:37:19.604357Z",
"structure_string": "Ca4 Co2 Si4 O14\n1.0\n7.850633 -0.000000 -0.000000\n0.000000 7.850633 -0.000000\n0.000000 0.000000 5.032264\nCa Co Si O\n4 2 4 14\ndirect\n0.167905 0.332095 0.497746 Ca\n0.832095 0.667905 0.497746 Ca\n0.667905 0.167905 0.502253 Ca\n0.332095 0.832095 0.502253 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.858510 0.358510 0.933938 Si\n0.641489 0.858510 0.066061 Si\n0.358510 0.141490 0.066061 Si\n0.141490 0.641489 0.933938 Si\n0.000000 0.500000 0.816136 O\n0.500000 0.000000 0.183863 O\n0.642030 0.857969 0.745489 O\n0.857969 0.357969 0.254510 O\n0.082407 0.815420 0.776360 O\n0.184579 0.082407 0.223639 O\n0.315421 0.582407 0.776360 O\n0.917593 0.184579 0.776360 O\n0.582407 0.684579 0.223639 O\n0.417593 0.315421 0.223639 O\n0.357969 0.142031 0.745489 O\n0.684579 0.417593 0.776360 O\n0.815420 0.917593 0.223639 O\n0.142031 0.642030 0.254510 O\n",
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{
"id": "jvasp-40696",
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"nsites": 28,
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],
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-56953",
"created_at": "2022-09-04T14:37:29.983219Z",
"updated_at": "2022-09-04T14:37:29.983238Z",
"structure_string": "Rb2 Pd1 I2 Br4\n1.0\n6.829511 0.007271 -2.675316\n-3.652567 6.043290 -1.984185\n0.004394 -0.007271 7.334816\nRb Pd I Br\n2 1 2 4\ndirect\n0.499999 0.250000 0.750000 Rb\n0.499999 0.750000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n-0.000000 0.332001 0.332001 I\n-0.000001 0.667999 0.668000 I\n-0.000001 0.787829 0.212172 Br\n0.575656 0.787829 0.787829 Br\n-0.000001 0.212171 0.787829 Br\n0.424343 0.212171 0.212171 Br\n",
"nsites": 9,
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"elements": [
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],
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"volume": 302.8239684887803,
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"formula_full": "Rb2 Pd1 I2 Br4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-28861",
"created_at": "2022-09-04T14:37:33.835964Z",
"updated_at": "2022-09-04T14:37:33.835990Z",
"structure_string": "Te4 Mo1 W3 S4\n1.0\n3.382310 0.000000 0.000000\n-1.691155 2.929106 -0.000004\n0.000000 -0.000058 37.812119\nTe Mo W S\n4 1 3 4\ndirect\n0.333354 0.666712 0.707574 Te\n0.666643 0.333288 0.043881 Te\n0.666644 0.333287 0.144481 Te\n0.333353 0.666708 0.607050 Te\n0.666680 0.333362 0.281777 Mo\n0.333305 0.666612 0.094100 W\n0.333309 0.666621 0.469646 W\n0.666692 0.333383 0.657386 W\n0.333356 0.666717 0.321906 S\n0.666650 0.333300 0.429346 S\n0.666652 0.333302 0.509941 S\n0.333356 0.666714 0.241662 S\n",
"nsites": 12,
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"elements": [
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"formula_full": "Te4 Mo1 W3 S4",
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"formula_anonymous": "AB3C4D4",
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},
{
"id": "jvasp-21966",
"created_at": "2022-09-04T14:37:31.591367Z",
"updated_at": "2022-09-04T14:37:31.591392Z",
"structure_string": "Ba2 Tm1 Re1 O6\n1.0\n5.127214 0.000000 2.960199\n1.709071 4.833984 2.960199\n-0.000000 -0.000000 5.920397\nBa Tm Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.750001 Ba\n0.500000 0.500000 0.500001 Tm\n0.000000 0.000000 0.000000 Re\n0.236923 0.763077 0.763078 O\n0.236923 0.763077 0.236923 O\n0.763077 0.236923 0.763078 O\n0.236923 0.236923 0.763078 O\n0.763077 0.236923 0.236924 O\n0.763077 0.763077 0.236924 O\n",
"nsites": 10,
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"formula_full": "Ba2 Tm1 Re1 O6",
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{
"id": "jvasp-35168",
"created_at": "2022-09-04T14:37:33.878775Z",
"updated_at": "2022-09-04T14:37:33.878803Z",
"structure_string": "Li2 Be2 B2 O6\n1.0\n4.639841 0.001593 0.003013\n2.267852 4.114677 -0.015198\n1.826048 1.498429 5.352627\nLi Be B O\n2 2 2 6\ndirect\n0.745700 0.127963 0.663418 Li\n0.254299 0.872038 0.336582 Li\n0.360050 0.727304 0.841728 Be\n0.639949 0.272697 0.158271 Be\n0.072147 0.403006 0.767233 B\n0.927853 0.596994 0.232767 B\n0.332695 0.099758 0.759517 O\n0.667304 0.900242 0.240482 O\n0.124803 0.690483 0.706552 O\n0.875197 0.309517 0.293448 O\n0.744800 0.422385 0.837957 O\n0.255200 0.577616 0.162042 O\n",
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},
{
"id": "jvasp-34480",
"created_at": "2022-09-04T14:37:19.644776Z",
"updated_at": "2022-09-04T14:37:19.644799Z",
"structure_string": "K1 Rb2 Ni1 F6\n1.0\n5.358134 0.000000 3.093521\n1.786044 5.051698 3.093521\n-0.000000 -0.000000 6.187041\nK Rb Ni F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.216369 0.783630 0.783630 F\n0.216369 0.783630 0.216370 F\n0.783629 0.216370 0.783630 F\n0.216370 0.216370 0.783630 F\n0.783629 0.216370 0.216370 F\n0.783629 0.783630 0.216370 F\n",
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"formula_full": "K1 Rb2 Ni1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
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"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "jvasp-57442",
"created_at": "2022-09-04T14:37:31.532243Z",
"updated_at": "2022-09-04T14:37:31.532259Z",
"structure_string": "Nd4 Cu2 Ge4 O16\n1.0\n5.199462 0.013888 -0.000125\n-0.122966 8.442519 -0.000252\n-2.538125 -4.227915 7.746059\nNd Cu Ge O\n4 2 4 16\ndirect\n0.348949 0.638482 0.758468 Nd\n0.580697 0.377074 0.240087 Nd\n0.340626 0.136988 0.759917 Nd\n0.590475 0.880014 0.241532 Nd\n0.771108 0.760866 0.586692 Cu\n0.184400 0.174165 0.413301 Cu\n0.772186 0.305839 0.578872 Ge\n0.922280 0.504000 0.000004 Ge\n0.004793 0.000819 -0.000003 Ge\n0.193315 0.726970 0.421132 Ge\n0.223103 0.838042 -0.000003 O\n0.891375 0.089876 0.187451 O\n0.825086 0.677385 0.343456 O\n0.386038 0.929842 0.466568 O\n0.229163 0.595885 0.184934 O\n0.147530 0.837358 0.651772 O\n0.481631 0.333930 0.656546 O\n0.716149 0.669973 0.000002 O\n0.044229 0.410953 0.815070 O\n0.495751 0.185588 0.348230 O\n0.213793 0.170932 0.000000 O\n0.919473 0.463272 0.533433 O\n0.716639 0.333971 0.000004 O\n0.938673 0.108614 0.517266 O\n0.703926 0.902429 0.812542 O\n0.421413 0.591353 0.482739 O\n",
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{
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"created_at": "2022-09-04T14:37:31.588421Z",
"updated_at": "2022-09-04T14:37:31.588439Z",
"structure_string": "Ho4 Ni2 B8 O20\n1.0\n0.000000 4.589043 -0.026664\n7.255706 0.000000 0.000000\n0.000000 -0.153633 -9.297882\nHo Ni B O\n4 2 8 20\ndirect\n0.001862 0.391918 0.166906 Ho\n0.998138 0.891918 0.333093 Ho\n0.001862 0.108082 0.666906 Ho\n0.998138 0.608083 0.833093 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.525951 0.899998 0.839670 B\n0.474050 0.399998 0.660329 B\n0.525950 0.600003 0.339671 B\n0.474050 0.100003 0.160329 B\n0.455627 0.728845 0.078937 B\n0.455627 0.771156 0.578937 B\n0.544373 0.271156 0.921062 B\n0.544373 0.228845 0.421062 B\n0.649969 0.835527 0.699507 O\n0.779413 0.389596 0.955109 O\n0.220587 0.889597 0.544890 O\n0.220587 0.610404 0.044890 O\n0.779413 0.110404 0.455109 O\n0.649968 0.664474 0.199507 O\n0.350031 0.164474 0.300492 O\n0.350032 0.335527 0.800492 O\n0.630056 0.731419 0.449416 O\n0.683372 0.082988 0.869673 O\n0.369944 0.268581 0.550583 O\n0.630056 0.768582 0.949416 O\n0.788345 0.084193 0.163302 O\n0.316628 0.917012 0.130326 O\n0.316628 0.582989 0.630326 O\n0.683372 0.417012 0.369674 O\n0.211655 0.584193 0.336697 O\n0.788345 0.415808 0.663302 O\n0.369944 0.231419 0.050583 O\n0.211655 0.915808 0.836697 O\n",
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"formula_full": "Ho4 Ni2 B8 O20",
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{
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"created_at": "2022-09-04T14:37:30.360196Z",
"updated_at": "2022-09-04T14:37:30.360213Z",
"structure_string": "K2 Ti2 P2 Se10\n1.0\n6.553757 0.005552 -0.848917\n-0.360892 6.851276 -2.741332\n0.010767 -0.008414 9.933503\nK Ti P Se\n2 2 2 10\ndirect\n0.764954 0.268117 0.536232 K\n0.235047 0.731884 0.463768 K\n0.000000 0.723927 0.000000 Ti\n0.000000 0.276073 0.000000 Ti\n0.214419 0.137942 0.275882 P\n0.785582 0.862059 0.724118 P\n0.117588 0.914417 0.828834 Se\n0.187897 0.438223 0.876443 Se\n0.660597 0.156368 0.827703 Se\n0.882413 0.085584 0.171166 Se\n0.339404 0.843633 0.172297 Se\n0.660597 0.671336 0.827703 Se\n0.812104 0.561778 0.123557 Se\n0.257722 0.257260 0.514517 Se\n0.339404 0.328665 0.172297 Se\n0.742280 0.742741 0.485483 Se\n",
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],
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"volume": 445.958777233377,
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"formula_full": "K2 Ti2 P2 Se10",
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{
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"created_at": "2022-09-04T14:37:30.310056Z",
"updated_at": "2022-09-04T14:37:30.310083Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.509263 0.000000 -0.000000\n-1.754633 3.037974 0.001869\n-0.000000 0.023761 34.269035\nTe Mo W Se\n6 2 2 2\ndirect\n0.333166 0.666333 0.735888 Te\n0.667862 0.335724 0.022321 Te\n0.666077 0.332156 0.417816 Te\n0.666560 0.333120 0.129680 Te\n0.665421 0.330842 0.524786 Te\n0.334493 0.668987 0.628456 Te\n0.332577 0.665152 0.471287 Mo\n0.666677 0.333356 0.273435 Mo\n0.333559 0.667116 0.075959 W\n0.666887 0.333774 0.682237 W\n0.332796 0.665593 0.320597 Se\n0.333920 0.667839 0.226287 Se\n",
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],
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]
}