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{
"id": "jvasp-94914",
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"structure_string": "V1 Fe2 Se4\n1.0\n0.000000 3.513833 0.000000\n-0.039879 0.000000 6.260785\n5.656126 -1.756917 -2.997928\nV Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 V\n0.747374 0.697133 0.494750 Fe\n0.252624 0.302868 0.505250 Fe\n0.638561 0.977053 0.277124 Se\n0.361437 0.022948 0.722876 Se\n0.885303 0.541111 0.770609 Se\n0.114695 0.458889 0.229392 Se\n",
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{
"id": "jvasp-48484",
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"updated_at": "2022-09-04T14:35:52.735443Z",
"structure_string": "Mn4 O6 F2\n1.0\n-4.536613 0.118209 0.000000\n-0.118190 4.537232 -2.925387\n0.118190 -4.537232 -2.925387\nMn O F\n4 6 2\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.812103 0.156015 0.343986 O\n0.691953 0.151905 0.847345 O\n0.691953 0.652656 0.348096 O\n0.308046 0.347346 0.651905 O\n0.308046 0.848096 0.152656 O\n0.187896 0.843987 0.656015 O\n0.794625 0.643242 0.856759 F\n0.205374 0.356759 0.143242 F\n",
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{
"id": "jvasp-50937",
"created_at": "2022-09-04T14:35:52.860035Z",
"updated_at": "2022-09-04T14:35:52.860063Z",
"structure_string": "Rb6 Ho2 O6\n1.0\n3.852630 6.081893 0.136631\n-3.852630 6.081893 -0.136631\n-1.413868 0.000000 7.019312\nRb Ho O\n6 2 6\ndirect\n0.360934 0.639065 0.638951 Rb\n0.799384 0.799385 0.500000 Rb\n0.200615 0.200615 0.500000 Rb\n0.259000 0.259000 -0.000000 Rb\n0.741000 0.741000 0.000000 Rb\n0.639065 0.360935 0.361048 Rb\n0.180510 0.819489 0.146340 Ho\n0.819489 0.180511 0.853660 Ho\n0.097841 0.902159 0.837491 O\n0.169111 0.548601 0.268002 O\n0.451399 0.830889 0.268002 O\n0.548601 0.169111 0.731997 O\n0.830889 0.451399 0.731997 O\n0.902158 0.097841 0.162509 O\n",
"nsites": 14,
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"density": 4.704865855775973,
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"formula_full": "Rb6 Ho2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-86157",
"created_at": "2022-09-04T14:35:52.854184Z",
"updated_at": "2022-09-04T14:35:52.854208Z",
"structure_string": "Dy1 P2 Pt8\n1.0\n3.897531 -0.000021 1.058188\n1.887134 6.011335 0.755933\n-0.023965 -0.010956 7.794455\nDy P Pt\n1 2 8\ndirect\n0.499999 0.499999 0.500000 Dy\n0.058140 0.173175 0.710569 P\n0.941859 0.826824 0.289431 P\n0.217679 0.147891 0.416735 Pt\n0.823050 0.509354 0.844574 Pt\n0.176948 0.490645 0.155425 Pt\n0.168369 0.817154 0.846140 Pt\n0.475198 0.178863 0.870785 Pt\n0.524800 0.821136 0.129215 Pt\n0.782320 0.852107 0.583265 Pt\n0.831629 0.182844 0.153860 Pt\n",
"nsites": 11,
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"elements": [
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"density": 16.21744010814739,
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"volume": 182.78228181420553,
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"formula_full": "Dy1 P2 Pt8",
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"formula_anonymous": "AB2C8",
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{
"id": "jvasp-14107",
"created_at": "2022-09-04T14:35:52.954981Z",
"updated_at": "2022-09-04T14:35:52.955002Z",
"structure_string": "Cu1 Br2\n1.0\n3.370698 -0.000000 0.955429\n1.700430 3.638886 0.424511\n0.064036 -0.212612 6.197609\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.253476 0.243389 0.249659 Br\n0.746525 0.756613 0.750341 Br\n",
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{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
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"elements": [
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],
"chemical_system": "C-H-Mn-O-P",
"density": 2.820183431781415,
"density_atomic": 0.09534751866795538,
"volume": 230.7348980586929,
"volume_molar": 6.315991065244089,
"formula_full": "Mn2 P2 H4 C2 O12",
"formula_reduced": "MnPH2CO6",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 3.472329431034483,
"spacegroup": 12
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{
"id": "jvasp-85923",
"created_at": "2022-09-04T14:35:53.226864Z",
"updated_at": "2022-09-04T14:35:53.226894Z",
"structure_string": "Ba1 B2 F8\n1.0\n4.454355 -0.001198 -1.643140\n-0.691720 4.636728 -1.878542\n0.022918 0.003778 6.791186\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285934 0.347380 0.694725 B\n0.714065 0.652620 0.305276 B\n0.464870 0.614725 0.769283 F\n0.857180 0.771522 0.543090 F\n0.464892 0.154607 0.769246 F\n0.063190 0.399293 0.798587 F\n0.535107 0.845393 0.230755 F\n0.535130 0.385276 0.230718 F\n0.142820 0.228479 0.456911 F\n0.936809 0.600708 0.201414 F\n",
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"elements": [
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"density": 3.675735574160319,
"density_atomic": 0.07830987427719253,
"volume": 140.46759877385873,
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"formula_full": "Ba1 B2 F8",
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"formula_anonymous": "AB2C8",
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"spacegroup": 12
},
{
"id": "jvasp-29231",
"created_at": "2022-09-04T14:35:53.369767Z",
"updated_at": "2022-09-04T14:35:53.369779Z",
"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
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],
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"volume": 297.5724931847348,
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"formula_full": "Mg3 P2 H16 O16",
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},
{
"id": "jvasp-91402",
"created_at": "2022-09-04T14:35:53.439344Z",
"updated_at": "2022-09-04T14:35:53.439367Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n5.697595 0.000000 -1.832872\n-0.902879 7.260793 -2.806652\n0.004954 0.010640 9.787492\nBa Mg F\n4 6 20\ndirect\n0.717436 0.315029 0.434875 Ba\n0.282562 0.684971 0.565124 Ba\n0.614027 0.719592 0.228056 Ba\n0.385972 0.280408 0.771944 Ba\n0.253734 -0.000000 0.000000 Mg\n0.177197 0.016179 0.354395 Mg\n0.746265 -0.000000 0.000000 Mg\n0.073825 0.453853 0.147651 Mg\n0.926173 0.546147 0.852348 Mg\n0.822801 0.983821 0.645605 Mg\n0.866345 0.256602 0.732691 F\n0.780513 0.500000 0.000000 F\n0.219486 0.500000 0.000000 F\n0.517107 0.180965 0.034215 F\n0.482891 0.819035 0.965785 F\n0.236520 0.281027 0.473041 F\n0.763478 0.718973 0.526959 F\n0.133653 0.743397 0.267309 F\n0.021788 0.181971 0.043576 F\n0.089840 0.526911 0.704154 F\n0.614313 0.526911 0.704154 F\n0.910158 0.473089 0.295845 F\n0.385686 0.473089 0.295845 F\n-0.000000 -0.000000 0.500000 F\n0.636347 0.973910 0.778625 F\n0.857722 0.026090 0.221374 F\n0.363651 0.026090 0.221374 F\n0.142276 0.973910 0.778625 F\n0.978210 0.818028 0.956424 F\n0.499999 -0.000000 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:35:53.461146Z",
"updated_at": "2022-09-04T14:35:53.461167Z",
"structure_string": "Li3 Ti2 Ni2 O8\n1.0\n5.850250 0.008075 0.004547\n-0.008048 5.816963 -0.008610\n-2.896699 -2.906344 4.211739\nLi Ti Ni O\n3 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000001 0.000000 Ti\n0.500000 0.000001 0.500000 Ni\n0.500000 0.500001 0.500000 Ni\n0.750872 0.763014 0.525821 O\n0.709986 0.233639 0.467408 O\n0.249850 0.224592 0.993500 O\n0.249755 0.768842 0.993331 O\n0.750245 0.231159 0.006670 O\n0.750150 0.775410 0.006501 O\n0.290014 0.766362 0.532593 O\n0.249128 0.236987 0.474180 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.480100Z",
"structure_string": "Li2 Cu1 S2\n1.0\n3.447186 0.000756 -0.000093\n-1.723090 3.953312 0.443487\n-0.000190 0.758150 6.165843\nLi Cu S\n2 1 2\ndirect\n0.336214 0.665848 0.655439 Li\n0.671793 0.335472 0.333675 Li\n0.004010 0.000639 0.994480 Cu\n0.395610 0.783597 0.242179 S\n0.612440 0.217765 0.746907 S\n",
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"volume": 82.87599333347576,
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"formula_full": "Li2 Cu1 S2",
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"spacegroup": 12
},
{
"id": "jvasp-16024",
"created_at": "2022-09-04T14:35:53.534659Z",
"updated_at": "2022-09-04T14:35:53.534678Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
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],
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}
]
}