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{
"id": "jvasp-45929",
"created_at": "2022-09-04T14:38:07.045772Z",
"updated_at": "2022-09-04T14:38:07.045798Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
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{
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"structure_string": "Na3 Mn2 Sb1 O6\n1.0\n-5.538479 0.000000 0.008885\n-2.769240 -4.780776 0.004443\n-1.863066 0.000000 5.393879\nNa Mn Sb O\n3 2 1 6\ndirect\n0.500000 0.000000 0.500001 Na\n0.172551 0.654898 0.500000 Na\n0.827450 0.345103 0.500001 Na\n0.333777 0.332447 0.000000 Mn\n0.666223 0.667554 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.069322 0.309754 0.789632 O\n0.238987 0.000000 0.206810 O\n0.761014 0.000000 0.793191 O\n0.379075 0.690247 0.789632 O\n0.620925 0.309754 0.210369 O\n0.930679 0.690247 0.210369 O\n",
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"formula_full": "Na3 Mn2 Sb1 O6",
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{
"id": "jvasp-46432",
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"updated_at": "2022-09-04T14:38:19.881974Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n0.000000 4.920067 0.001494\n2.868813 0.000000 0.000000\n0.000000 -1.648929 -4.766863\nLi Cr Fe O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Fe\n0.242769 0.000000 0.728889 O\n0.261682 0.500000 0.273098 O\n0.738319 0.500000 0.726902 O\n0.757232 0.000000 0.271111 O\n",
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"volume": 67.2760225549747,
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"formula_full": "Li2 Cr1 Fe1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-28702",
"created_at": "2022-09-04T14:38:13.248107Z",
"updated_at": "2022-09-04T14:38:13.248122Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223532 0.000000 0.000000\n-1.611766 2.791650 -0.000009\n0.000000 -0.000098 34.107397\nMo W Se S\n2 2 2 6\ndirect\n0.333320 0.666643 0.093497 Mo\n0.666672 0.333346 0.282411 Mo\n0.333325 0.666654 0.471970 W\n0.666676 0.333355 0.655036 W\n0.333342 0.666687 0.332566 Se\n0.333331 0.666666 0.232253 Se\n0.333347 0.666699 0.700880 S\n0.666652 0.333304 0.047904 S\n0.666655 0.333311 0.426078 S\n0.666660 0.333321 0.139150 S\n0.666667 0.333336 0.517845 S\n0.333337 0.666678 0.609159 S\n",
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"formula_full": "Mo2 W2 Se2 S6",
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},
{
"id": "jvasp-47600",
"created_at": "2022-09-04T14:38:13.200598Z",
"updated_at": "2022-09-04T14:38:13.200614Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n5.866814 -0.000000 -0.000000\n0.000000 5.866814 -0.000000\n0.000000 -0.000000 8.132097\nLi V Co O\n4 4 4 16\ndirect\n-0.000004 0.241303 0.000000 Li\n0.000004 0.758696 0.500000 Li\n0.241303 0.000004 0.250000 Li\n0.758696 -0.000004 0.750000 Li\n0.220520 0.500002 0.249998 V\n0.499998 0.220520 -0.000002 V\n0.500002 0.779479 0.499998 V\n0.779479 0.499998 0.749998 V\n0.743967 0.743966 0.124997 Co\n0.743966 0.256032 0.374997 Co\n0.256033 0.743967 0.874998 Co\n0.256032 0.256033 0.624997 Co\n0.730531 0.977437 0.493240 O\n0.730525 0.022561 0.006756 O\n0.733515 0.488794 0.981295 O\n0.733515 0.511204 0.518701 O\n0.511205 0.733515 0.731295 O\n0.511204 0.266485 0.768701 O\n0.488796 0.733515 0.268701 O\n0.022563 0.730531 0.243240 O\n0.266484 0.511205 0.481295 O\n0.266485 0.488796 0.018700 O\n0.269474 0.977438 0.506756 O\n0.269469 0.022563 0.993240 O\n0.977437 0.269469 0.743240 O\n0.022561 0.269474 0.256756 O\n0.488794 0.266484 0.231295 O\n0.977438 0.730525 0.756756 O\n",
"nsites": 28,
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"volume": 279.90276563629817,
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"formula_full": "Li4 V4 Co4 O16",
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"spacegroup": 95
},
{
"id": "jvasp-10792",
"created_at": "2022-09-04T14:38:11.399522Z",
"updated_at": "2022-09-04T14:38:11.399546Z",
"structure_string": "K2 Ho4 Cu2 S8\n1.0\n3.928993 0.000000 -0.000000\n-1.964497 6.666734 -0.000000\n-0.000000 0.000000 13.641571\nK Ho Cu S\n2 4 2 8\ndirect\n0.889322 0.778646 0.250000 K\n0.110677 0.221354 0.750000 K\n0.365929 0.731859 0.936442 Ho\n0.634069 0.268141 0.436442 Ho\n0.365929 0.731859 0.563558 Ho\n0.634069 0.268141 0.063558 Ho\n0.837966 0.675932 0.750000 Cu\n0.162033 0.324067 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.264527 0.529057 0.110749 S\n0.735471 0.470943 0.889251 S\n0.433988 0.867977 0.750000 S\n0.264527 0.529057 0.389251 S\n0.566010 0.132022 0.250000 S\n0.735471 0.470943 0.610749 S\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04477764125454955,
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"formula_full": "K2 Ho4 Cu2 S8",
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{
"id": "jvasp-109690",
"created_at": "2022-09-04T14:38:13.170392Z",
"updated_at": "2022-09-04T14:38:13.170416Z",
"structure_string": "Sm1 Th1 C1 N1\n1.0\n3.549229 -0.001432 5.287660\n1.609016 3.163558 5.287660\n-0.002336 -0.001432 6.368388\nSm Th C N\n1 1 1 1\ndirect\n0.749838 0.749840 0.749838 Sm\n0.249059 0.249059 0.249059 Th\n0.997467 0.997470 0.997467 C\n0.503634 0.503636 0.503634 N\n",
"nsites": 4,
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],
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"spacegroup": 160
},
{
"id": "jvasp-108862",
"created_at": "2022-09-04T14:38:19.898225Z",
"updated_at": "2022-09-04T14:38:19.898245Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n5.250121 -0.000000 3.031159\n1.750040 4.949861 3.031159\n-0.000000 -0.000000 6.062317\nRb Na Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Pd\n0.238912 0.238912 0.761089 F\n0.238912 0.761088 0.761089 F\n0.761088 0.761088 0.238912 F\n0.238912 0.761088 0.238912 F\n0.761088 0.238912 0.761089 F\n0.761088 0.238912 0.238912 F\n",
"nsites": 10,
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"formula_full": "Rb2 Na1 Pd1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-9753",
"created_at": "2022-09-04T14:38:11.376845Z",
"updated_at": "2022-09-04T14:38:11.376874Z",
"structure_string": "K2 Ta2 Cu4 Se8\n1.0\n5.455367 0.000000 -1.639884\n-0.000000 7.719726 -0.000000\n0.000146 -0.000000 9.894552\nK Ta Cu Se\n2 2 4 8\ndirect\n0.442050 0.750000 0.364946 K\n0.077104 0.250000 0.635054 K\n0.610632 0.250000 0.220608 Ta\n0.390024 0.750000 0.779392 Ta\n0.109112 0.250000 0.217863 Cu\n0.891249 0.750000 0.782137 Cu\n0.519235 0.500000 0.000000 Cu\n0.519235 0.000000 0.000000 Cu\n0.254136 0.250000 0.006369 Se\n0.247767 0.750000 0.993631 Se\n0.468258 0.250000 0.428343 Se\n0.039916 0.750000 0.571658 Se\n0.637944 0.008421 0.780645 Se\n0.857301 0.991580 0.219356 Se\n0.637944 0.491580 0.780645 Se\n0.857301 0.508421 0.219356 Se\n",
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{
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"created_at": "2022-09-04T14:38:29.351271Z",
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"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
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],
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"density_atomic": 0.08695279320436612,
"volume": 184.00788991786638,
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"formula_full": "Li2 Fe4 O4 F6",
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{
"id": "jvasp-38268",
"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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"formula_full": "Rb4 Mg4 P4 O16",
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}
]
}