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{
"id": "jvasp-27483",
"created_at": "2022-09-04T14:38:15.990276Z",
"updated_at": "2022-09-04T14:38:15.990305Z",
"structure_string": "Ca2 Zn2 Si4 O12\n1.0\n5.188176 -0.008054 1.054569\n1.237006 6.544896 0.614301\n-0.007874 0.027170 6.688977\nCa Zn Si O\n2 2 4 12\ndirect\n0.250001 0.699909 0.300092 Ca\n0.750001 0.300093 0.699908 Ca\n0.250001 0.094268 0.905732 Zn\n0.750001 0.905733 0.094268 Zn\n0.770681 0.379988 0.193308 Si\n0.729321 0.806693 0.620013 Si\n0.229321 0.620013 0.806692 Si\n0.270681 0.193308 0.379987 Si\n0.355520 0.026532 0.206815 O\n0.144481 0.793186 0.973468 O\n0.509226 0.329224 0.371692 O\n0.673498 0.610534 0.111169 O\n0.826504 0.888832 0.389467 O\n0.326504 0.389467 0.888831 O\n0.173498 0.111169 0.610533 O\n0.009226 0.371692 0.329224 O\n0.490776 0.670777 0.628308 O\n0.990776 0.628309 0.670777 O\n0.855521 0.206815 0.026532 O\n0.644482 0.973469 0.793185 O\n",
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{
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"structure_string": "K1 Rh1 F6\n1.0\n3.679254 2.124218 2.406898\n-3.679254 2.124218 2.406898\n-0.000000 -4.248437 2.406898\nK Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rh\n0.075243 0.673646 0.786269 F\n0.673647 0.786269 0.075242 F\n0.786269 0.075243 0.673646 F\n0.924758 0.326355 0.213731 F\n0.326354 0.213732 0.924759 F\n0.213732 0.924758 0.326354 F\n",
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"formula_full": "K1 Rh1 F6",
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{
"id": "jvasp-67560",
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"updated_at": "2022-09-04T14:35:42.565739Z",
"structure_string": "Be1 P2 Br1\n1.0\n-2.273921 2.273921 3.215816\n2.273921 -2.273921 3.215816\n2.273921 2.273921 -3.215816\nBe P Br\n1 2 1\ndirect\n0.500001 0.500001 0.000000 Be\n0.000000 0.000000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 Br\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Be1 P2 Br1",
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"spacegroup": 216
},
{
"id": "jvasp-8284",
"created_at": "2022-09-04T14:36:41.033578Z",
"updated_at": "2022-09-04T14:36:41.033608Z",
"structure_string": "Al1 Cu1 F5\n1.0\n3.359743 -0.000000 1.235516\n1.391139 4.742240 1.402912\n0.017854 -0.014133 5.137291\nAl Cu F\n1 1 5\ndirect\n0.499999 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.500000 0.794752 0.205248 F\n0.499999 0.205248 0.794753 F\n0.746524 0.253475 0.253475 F\n0.253474 0.746526 0.746525 F\n-0.000000 0.500000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"volume": 81.78867035448559,
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"formula_full": "Al1 Cu1 F5",
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},
{
"id": "jvasp-11184",
"created_at": "2022-09-04T14:37:07.941276Z",
"updated_at": "2022-09-04T14:37:07.941292Z",
"structure_string": "K4 Rb2 Pd2 F10\n1.0\n7.173541 -0.000000 -0.000000\n0.000000 7.173541 0.000000\n0.000000 0.000000 6.254735\nK Rb Pd F\n4 2 2 10\ndirect\n0.171662 0.328338 0.500000 K\n0.671661 0.171662 0.500000 K\n0.328338 0.828338 0.500000 K\n0.828338 0.671661 0.500000 K\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.861975 0.361975 0.222714 F\n0.361975 0.138025 0.222714 F\n0.638025 0.861975 0.222714 F\n0.138025 0.638025 0.222714 F\n0.138025 0.638025 0.777285 F\n0.361975 0.138025 0.777285 F\n0.861975 0.361975 0.777285 F\n0.000000 0.000000 0.500000 F\n0.638025 0.861975 0.777285 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "K4 Rb2 Pd2 F10",
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{
"id": "jvasp-120108",
"created_at": "2022-09-04T14:38:52.926483Z",
"updated_at": "2022-09-04T14:38:52.926509Z",
"structure_string": "Zn2 Cl2 O2\n1.0\n4.411451 -0.000000 0.000000\n0.000000 4.411451 -0.000000\n-0.000000 -0.000000 5.294067\nZn Cl O\n2 2 2\ndirect\n0.000000 0.499999 0.223728 Zn\n0.499999 0.000000 0.776272 Zn\n0.499999 0.499999 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.499999 0.570547 O\n0.499999 0.000000 0.429454 O\n",
"nsites": 6,
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"elements": [
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"volume": 103.02730808536786,
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"formula_full": "Zn2 Cl2 O2",
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"spacegroup": 129
},
{
"id": "jvasp-107078",
"created_at": "2022-09-04T14:36:56.794407Z",
"updated_at": "2022-09-04T14:36:56.794425Z",
"structure_string": "Ca1 Cd1 C2 O6\n1.0\n4.566490 -0.026973 4.216934\n1.829049 4.184273 4.216934\n-0.041495 -0.026973 6.215597\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500000 Cd\n0.247755 0.247756 0.247756 C\n0.752243 0.752245 0.752244 C\n0.990640 0.247181 0.507573 O\n0.507574 0.990640 0.247179 O\n0.247179 0.507574 0.990641 O\n0.009359 0.752820 0.492426 O\n0.492425 0.009360 0.752820 O\n0.752820 0.492427 0.009359 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.767164078736551,
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"volume": 120.11905450795156,
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"formula_full": "Ca1 Cd1 C2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-42914",
"created_at": "2022-09-04T14:37:28.039823Z",
"updated_at": "2022-09-04T14:37:28.039849Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Li2 V4 Si4 O16",
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{
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"created_at": "2022-09-04T14:36:00.437386Z",
"updated_at": "2022-09-04T14:36:00.437413Z",
"structure_string": "Li1 Be1 Fe1\n1.0\n1.211176 -2.097818 0.000000\n1.211176 2.097818 -0.000000\n0.000000 -0.000000 6.227718\nLi Be Fe\n1 1 1\ndirect\n0.333334 0.666669 0.665726 Li\n0.000000 0.000000 0.018373 Be\n0.666669 0.333334 0.315901 Fe\n",
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},
{
"id": "jvasp-47058",
"created_at": "2022-09-04T14:38:05.419969Z",
"updated_at": "2022-09-04T14:38:05.419992Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n-2.767532 4.634724 0.000000\n2.767532 0.000000 5.518389\n2.767532 4.634724 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.806525 0.250000 0.806525 Li\n0.556525 0.750000 0.556525 Li\n0.442892 0.250000 0.442891 Ni\n0.192892 0.750000 0.192892 Ni\n0.121659 0.250000 0.121658 P\n0.871658 0.750000 0.871658 P\n0.777687 0.104415 0.269979 O\n0.294773 0.088897 0.161484 O\n0.750383 0.588897 0.205876 O\n0.874394 0.604415 0.673271 O\n0.161484 0.411104 0.294773 O\n0.269979 0.395585 0.777686 O\n0.673272 0.895585 0.874393 O\n0.205876 0.911104 0.750382 O\n",
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"formula_full": "Li2 Ni2 P2 O8",
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{
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"created_at": "2022-09-04T14:36:34.853228Z",
"updated_at": "2022-09-04T14:36:34.853256Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.207949 -0.007044 -0.270535\n-0.007044 5.207949 -0.270535\n-2.320221 -2.320221 5.653891\nZn Ga S\n1 2 4\ndirect\n0.000012 0.000012 0.999993 Zn\n0.249998 0.749977 0.500001 Ga\n0.749977 0.249998 0.500001 Ga\n0.144023 0.613728 0.757783 S\n0.386267 0.386267 0.242196 S\n0.613728 0.144023 0.757783 S\n0.855999 0.855999 0.242246 S\n",
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{
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"created_at": "2022-09-04T14:37:08.537921Z",
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"structure_string": "Ta6 Cl30\n1.0\n5.810136 -0.004171 0.040793\n0.084410 12.764522 0.352141\n-0.011946 -0.010482 12.769647\nTa Cl\n6 30\ndirect\n-0.000001 0.110889 0.889111 Ta\n0.484359 0.222310 0.444229 Ta\n0.515641 0.555771 0.777690 Ta\n-0.000000 0.889111 0.110889 Ta\n0.484359 0.444229 0.222310 Ta\n0.515641 0.777690 0.555771 Ta\n0.272159 0.802900 0.418301 Cl\n0.727841 0.581699 0.197100 Cl\n0.290339 0.614230 0.614230 Cl\n0.241288 0.469405 0.084693 Cl\n0.720552 0.133098 0.328631 Cl\n0.279448 0.671369 0.866902 Cl\n0.279448 0.866902 0.671369 Cl\n0.720552 0.328631 0.133098 Cl\n0.241287 0.084694 0.469405 Cl\n0.758712 0.530595 0.915306 Cl\n0.758713 0.915306 0.530595 Cl\n0.709661 0.385770 0.385770 Cl\n0.247630 0.337604 0.533598 Cl\n0.230983 0.004576 0.200104 Cl\n0.752369 0.466402 0.662396 Cl\n0.752370 0.662396 0.466402 Cl\n0.247630 0.533598 0.337604 Cl\n0.727841 0.197100 0.581699 Cl\n0.272159 0.418301 0.802900 Cl\n0.771177 0.052451 0.052451 Cl\n0.258405 0.280954 0.280954 Cl\n0.228823 0.947549 0.947549 Cl\n0.245028 0.136231 0.751252 Cl\n0.245029 0.751252 0.136231 Cl\n0.754972 0.863769 0.248748 Cl\n0.230983 0.200104 0.004576 Cl\n0.769017 0.995424 0.799896 Cl\n0.769017 0.799896 0.995424 Cl\n0.754971 0.248748 0.863769 Cl\n0.741595 0.719046 0.719046 Cl\n",
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}
]
}