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{
"id": "jvasp-52911",
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"structure_string": "Li2 As2 H4 O2 F12\n1.0\n-3.718174 5.299984 3.059206\n3.718174 -5.299984 3.059206\n3.718174 5.299984 -3.059206\nLi As H O F\n2 2 4 2 12\ndirect\n-0.000001 -0.000001 0.500000 Li\n0.000001 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.194521 0.518596 0.675924 H\n0.805479 0.481404 0.324075 H\n0.657329 0.481404 0.175925 H\n0.342671 0.518596 0.824074 H\n0.171772 0.421771 0.749999 O\n0.828229 0.578229 0.250000 O\n0.084872 0.136543 0.285851 F\n0.915128 0.200980 0.051671 F\n0.350693 0.799021 0.214148 F\n0.649308 0.863457 0.448328 F\n0.915128 0.863457 0.714148 F\n0.243068 0.715622 0.527445 F\n0.688178 0.715622 0.972554 F\n0.311823 0.284378 0.027446 F\n0.756932 0.284378 0.472554 F\n0.350692 0.136543 0.551671 F\n0.084872 0.799020 0.948328 F\n0.649307 0.200979 0.785851 F\n",
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{
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"structure_string": "Ba1 Na1 Ti1 Nb1 O6\n1.0\n4.908953 -0.000000 2.834186\n1.636318 4.628206 2.834186\n-0.000000 -0.000000 5.668371\nBa Na Ti Nb O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Na\n0.750000 0.750001 0.750001 Ti\n0.250000 0.250000 0.250000 Nb\n0.997674 0.502326 0.502327 O\n0.502325 0.997675 0.997675 O\n0.997674 0.502326 0.997675 O\n0.502325 0.997675 0.502326 O\n0.502325 0.502326 0.997675 O\n0.997674 0.997675 0.502327 O\n",
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{
"id": "jvasp-102180",
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"updated_at": "2022-09-04T14:36:41.845447Z",
"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.838734 -0.000000 0.000000\n0.000000 3.944790 0.000000\n0.000000 0.000000 7.743032\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.499999 0.500000 0.763187 Sr\n0.499999 0.500000 0.236813 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.499999 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.754749 O\n0.000000 0.000000 0.245250 O\n0.499999 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
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"density_atomic": 0.08528586095980258,
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{
"id": "jvasp-50794",
"created_at": "2022-09-04T14:37:00.980744Z",
"updated_at": "2022-09-04T14:37:00.980754Z",
"structure_string": "Sr1 Li1 Nb2 O6 F1\n1.0\n-0.000000 3.875202 0.000000\n1.937601 -1.937601 10.160600\n3.875202 0.000000 0.000000\nSr Li Nb O F\n1 1 2 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.500000 0.250000 Li\n0.620073 0.240148 0.379926 Nb\n0.379926 0.759852 0.620073 Nb\n0.708884 0.417770 0.291115 O\n0.094935 0.189869 0.405065 O\n0.405065 0.810131 0.094934 O\n0.291116 0.582230 0.708884 O\n0.592968 0.185937 0.907031 O\n0.907031 0.814063 0.592968 O\n0.500000 0.000000 0.500000 F\n",
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"formula_full": "Sr1 Li1 Nb2 O6 F1",
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{
"id": "jvasp-57242",
"created_at": "2022-09-04T14:37:01.198538Z",
"updated_at": "2022-09-04T14:37:01.198551Z",
"structure_string": "Sr2 Fe2 S2 O1 F2\n1.0\n3.913327 0.002640 -0.845915\n-0.184988 3.909489 -0.843674\n-0.002229 -0.007790 9.464313\nSr Fe S O F\n2 2 2 1 2\ndirect\n0.330519 0.330511 0.661028 Sr\n0.669483 0.669481 0.338978 Sr\n0.000020 0.500017 0.999999 Fe\n0.499948 0.000005 0.999998 Fe\n0.093060 0.093057 0.186123 S\n0.906955 0.906943 0.813874 S\n0.500016 0.500002 -0.000006 O\n0.750000 0.249991 0.500001 F\n0.249996 0.749995 0.500004 F\n",
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{
"id": "jvasp-103812",
"created_at": "2022-09-04T14:36:51.521833Z",
"updated_at": "2022-09-04T14:36:51.521851Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.827502 0.027834 0.942208\n0.743944 5.992790 1.536424\n-0.160107 -0.292305 6.489792\nH C S N O\n6 6 2 2 2\ndirect\n0.261014 -0.031903 0.296225 H\n0.625742 0.540958 0.276430 H\n0.639041 0.717658 0.032562 H\n0.297443 0.547144 0.684348 H\n0.601463 0.150466 0.880014 H\n0.667714 0.142269 0.609654 H\n0.813449 0.832318 0.259921 C\n0.837822 0.396313 0.700928 C\n0.609422 0.258019 0.722528 C\n0.124995 0.262128 0.715063 C\n0.596458 0.717399 0.205705 C\n0.107326 0.704200 0.236080 C\n0.163953 0.452041 0.173745 S\n0.164643 0.986602 0.757072 S\n0.310178 0.812091 0.260382 N\n0.335756 0.378768 0.696417 N\n0.800947 0.599294 0.676322 O\n0.767132 0.017771 0.305732 O\n",
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],
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"formula_full": "H6 C6 S2 N2 O2",
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{
"id": "jvasp-104012",
"created_at": "2022-09-04T14:36:52.195431Z",
"updated_at": "2022-09-04T14:36:52.195451Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.289546 0.014421 0.315049\n2.121241 4.621675 0.170634\n-0.080894 -0.018050 10.160896\nH Pb C S O\n8 1 6 1 4\ndirect\n0.055210 0.694850 0.318612 H\n0.703966 0.678411 0.412849 H\n0.475216 0.274781 0.436342 H\n0.227514 0.575186 0.539257 H\n0.652090 0.276799 0.744027 H\n0.602532 0.576403 0.640542 H\n0.022312 0.679453 0.767225 H\n0.654391 0.696163 0.861301 H\n0.695248 0.011380 0.090180 Pb\n0.114229 0.339530 0.909318 C\n0.893349 0.546079 0.807676 C\n0.783618 0.404773 0.700585 C\n0.950414 0.338439 0.271127 C\n0.965764 0.544908 0.372496 C\n0.216451 0.403587 0.479693 C\n0.124845 0.153341 0.590513 S\n0.116604 0.089402 0.926203 O\n0.197388 0.088403 0.254357 O\n0.292211 0.428336 0.977648 O\n0.683688 0.427356 0.202836 O\n",
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{
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"created_at": "2022-09-04T14:36:44.183648Z",
"updated_at": "2022-09-04T14:36:44.183658Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.348153 0.000002 -0.000007\n-1.674075 2.899466 0.000023\n-0.000078 0.000289 39.534047\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666706 0.333413 0.421201 Te\n0.666717 0.333435 0.517862 Te\n0.333371 0.666745 0.093919 Mo\n0.333390 0.666783 0.469530 W\n0.666644 0.333291 0.281008 W\n0.666631 0.333262 0.658463 W\n0.333281 0.666567 0.323339 Se\n0.333313 0.666631 0.700736 Se\n0.333286 0.666574 0.238614 Se\n0.333315 0.666635 0.616143 Se\n0.666658 0.333318 0.055633 S\n0.666674 0.333350 0.132299 S\n",
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{
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"structure_string": "Li4 Mn3 Ni1 P4 O16\n1.0\n0.000000 4.731199 -0.001772\n6.060749 0.000000 0.000000\n0.000000 -0.014548 -10.326680\nLi Mn Ni P O\n4 3 1 4 16\ndirect\n0.998430 0.250802 0.005243 Li\n0.998430 0.749198 0.005243 Li\n0.501829 0.747113 0.494139 Li\n0.501829 0.252887 0.494139 Li\n0.029999 0.000000 0.718006 Mn\n0.471539 0.000000 0.221665 Mn\n0.524666 0.500000 0.779367 Mn\n0.973932 0.500000 0.278477 Ni\n0.915570 0.000000 0.407475 P\n0.587699 0.000000 0.909279 P\n0.412063 0.500000 0.097181 P\n0.084473 0.500000 0.586097 P\n0.782003 0.795209 0.337184 O\n0.760882 0.500000 0.591403 O\n0.737066 0.500000 0.101474 O\n0.721860 0.203742 0.838922 O\n0.721860 0.796259 0.838922 O\n0.712267 0.000000 0.048604 O\n0.292174 0.500000 0.956878 O\n0.221007 0.297633 0.657708 O\n0.274000 0.296476 0.166174 O\n0.263704 0.000000 0.906265 O\n0.239821 0.000000 0.406190 O\n0.221007 0.702367 0.657708 O\n0.782003 0.204792 0.337184 O\n0.207853 0.500000 0.446623 O\n0.274000 0.703524 0.166174 O\n0.788029 0.000000 0.546274 O\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.408434 0.000000 0.000000\n-1.704216 2.951801 0.000009\n0.000000 0.000112 38.647904\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333352 0.666707 0.706300 Te\n0.666639 0.333279 0.420629 Te\n0.666633 0.333269 0.518176 Te\n0.333356 0.666715 0.609024 Te\n0.666690 0.333383 0.281797 Mo\n0.333311 0.666625 0.093916 W\n0.333301 0.666603 0.469523 W\n0.666689 0.333380 0.657687 W\n0.666650 0.333299 0.051274 Se\n0.666645 0.333291 0.136798 Se\n0.333356 0.666715 0.320743 S\n0.333364 0.666731 0.242880 S\n",
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],
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{
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"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.353305 0.000000 0.000000\n-1.676652 2.900757 0.139828\n0.000000 0.982870 20.106353\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.810556 0.621113 -0.085017 Te\n0.746880 0.493761 0.104565 Te\n0.445392 0.890783 0.009773 Mo\n0.662969 0.325940 0.357085 Mo\n0.224955 0.449910 0.674105 W\n0.301733 0.603468 0.440174 Se\n0.357528 0.715056 0.273987 Se\n0.583825 0.167651 0.598082 S\n0.532762 0.065524 0.750086 S\n",
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{
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"updated_at": "2022-09-04T14:36:50.442723Z",
"structure_string": "K1 Mn1 Ag3 C6 N6\n1.0\n3.355144 -5.811279 0.000000\n3.355144 5.811279 -0.000000\n-0.000000 0.000000 7.656023\nK Mn Ag C N\n1 1 3 6 6\ndirect\n0.666666 0.333332 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.011761 0.505881 0.500000 Ag\n0.494117 0.988238 0.500000 Ag\n0.494118 0.505881 0.500000 Ag\n0.659423 0.990663 0.724153 C\n0.331240 0.340575 0.724153 C\n0.009336 0.340576 0.275846 C\n0.659423 0.668759 0.275846 C\n0.009336 0.668759 0.724153 C\n0.331240 0.990663 0.275846 C\n0.225141 0.995416 0.155904 N\n0.004583 0.229724 0.155904 N\n0.770274 0.995415 0.844095 N\n0.004583 0.774857 0.844095 N\n0.770274 0.774857 0.155904 N\n0.225142 0.229724 0.844095 N\n",
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]
}