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{
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"results": [
{
"id": "jvasp-119295",
"created_at": "2022-09-04T14:38:52.353640Z",
"updated_at": "2022-09-04T14:38:52.353659Z",
"structure_string": "Li2 Cr3 P4 O14\n1.0\n6.083804 -0.194279 1.393519\n1.625937 5.941261 1.675023\n0.133101 -0.017847 7.327106\nLi Cr P O\n2 3 4 14\ndirect\n0.522434 0.007628 0.689334 Li\n0.477566 0.992371 0.310666 Li\n0.790560 0.511736 0.671624 Cr\n0.209440 0.488263 0.328376 Cr\n0.000000 0.000000 0.000000 Cr\n0.180189 0.752413 0.667248 P\n0.357804 0.318223 0.926143 P\n0.642196 0.681776 0.073857 P\n0.819811 0.247586 0.332753 P\n0.598136 0.299802 0.810385 O\n0.408710 0.797948 0.561856 O\n0.657292 0.716280 0.856843 O\n0.401863 0.700197 0.189615 O\n-0.009828 0.053094 0.260922 O\n0.009829 0.946906 0.739078 O\n0.925513 0.360339 0.443601 O\n0.254992 0.155900 0.871680 O\n0.074487 0.639660 0.556399 O\n0.787969 0.430673 0.131236 O\n0.591290 0.202051 0.438144 O\n0.342708 0.283719 0.143157 O\n0.745008 0.844099 0.128320 O\n0.212031 0.569326 0.868764 O\n",
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"formula_full": "Li2 Cr3 P4 O14",
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{
"id": "jvasp-43950",
"created_at": "2022-09-04T14:37:18.220901Z",
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"structure_string": "Li4 Mn2 F8\n1.0\n4.571041 2.682332 0.101605\n-4.571041 2.682332 -0.101605\n0.020020 0.000000 6.071104\nLi Mn F\n4 2 8\ndirect\n0.318669 0.635709 0.173137 Li\n0.017055 0.017055 0.500000 Li\n0.025075 0.025075 0.000000 Li\n0.635709 0.318669 0.826862 Li\n0.394516 0.707924 0.683103 Mn\n0.707924 0.394516 0.316896 Mn\n0.352514 0.902791 0.959542 F\n0.149266 0.706574 0.427601 F\n0.263208 0.280179 0.735758 F\n0.787671 0.730007 0.753729 F\n0.730007 0.787671 0.246271 F\n0.280179 0.263208 0.264241 F\n0.706574 0.149266 0.572398 F\n0.902791 0.352514 0.040458 F\n",
"nsites": 14,
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"F"
],
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"density": 3.2306888681153314,
"density_atomic": 0.09404474959402169,
"volume": 148.8653014701627,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 5
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{
"id": "jvasp-93163",
"created_at": "2022-09-04T14:35:53.081947Z",
"updated_at": "2022-09-04T14:35:53.081976Z",
"structure_string": "Li1 Mg6 Bi1\n1.0\n6.468075 0.021208 0.000000\n-3.215671 5.612120 0.000000\n0.000000 0.000000 5.112544\nLi Mg Bi\n1 6 1\ndirect\n0.164034 0.335966 0.250000 Li\n0.160680 0.814007 0.250000 Mg\n0.685993 0.339320 0.250000 Mg\n0.664517 0.835482 0.250000 Mg\n0.333203 0.666110 0.749999 Mg\n0.833889 0.166798 0.749999 Mg\n0.830795 0.669205 0.749999 Mg\n0.326887 0.173113 0.749999 Bi\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.230762978845626,
"density_atomic": 0.04302647492732054,
"volume": 185.93203402122623,
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"formula_full": "Li1 Mg6 Bi1",
"formula_reduced": "LiMg6Bi",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-87099",
"created_at": "2022-09-04T14:35:48.306337Z",
"updated_at": "2022-09-04T14:35:48.306361Z",
"structure_string": "As2 F10\n1.0\n5.683735 -0.000000 -0.000000\n-2.841868 4.922259 0.000000\n-0.000000 0.000000 6.242007\nAs F\n2 10\ndirect\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n0.333333 0.666667 0.530789 F\n0.666667 0.333333 0.030789 F\n0.159386 0.318772 0.250000 F\n0.840615 0.159386 0.750000 F\n0.318772 0.159386 0.750000 F\n0.681228 0.840615 0.250000 F\n0.159385 0.840615 0.250000 F\n0.840615 0.681228 0.750000 F\n0.333333 0.666667 0.969212 F\n0.666667 0.333333 0.469211 F\n",
"nsites": 12,
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"elements": [
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"volume": 174.63147979518266,
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"formula_full": "As2 F10",
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"spacegroup": 194
},
{
"id": "jvasp-65099",
"created_at": "2022-09-04T14:35:47.109452Z",
"updated_at": "2022-09-04T14:35:47.109475Z",
"structure_string": "Li4 Be1 Rh1\n1.0\n0.000000 3.298551 3.298551\n3.298551 -0.000000 3.298551\n3.298551 3.298551 -0.000000\nLi Be Rh\n4 1 1\ndirect\n0.128079 0.623973 0.623973 Li\n0.623973 0.623973 0.623973 Li\n0.623973 0.128079 0.623973 Li\n0.623973 0.623973 0.128079 Li\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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"Be",
"Rh"
],
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"density_atomic": 0.08358948412883883,
"volume": 71.77936390601515,
"volume_molar": 7.204423885088111,
"formula_full": "Li4 Be1 Rh1",
"formula_reduced": "Li4BeRh",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-118653",
"created_at": "2022-09-04T14:38:28.064303Z",
"updated_at": "2022-09-04T14:38:28.064331Z",
"structure_string": "Na2 Al2 Se2\n1.0\n3.936705 0.000000 0.000000\n0.000000 3.936705 0.000000\n0.000000 -0.000000 8.550224\nNa Al Se\n2 2 2\ndirect\n0.000000 0.499999 0.128926 Na\n0.499999 0.000000 0.871073 Na\n0.499999 0.499999 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.499999 0.776873 Se\n0.499999 0.000000 0.223127 Se\n",
"nsites": 6,
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"Al",
"Se"
],
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"density_atomic": 0.045280166398450915,
"volume": 132.50834697032533,
"volume_molar": 13.299731955503644,
"formula_full": "Na2 Al2 Se2",
"formula_reduced": "NaAlSe",
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"spacegroup": 129
},
{
"id": "jvasp-117827",
"created_at": "2022-09-04T14:38:28.847173Z",
"updated_at": "2022-09-04T14:38:28.847198Z",
"structure_string": "Br1 O2\n1.0\n4.813982 0.000000 -0.103437\n0.000000 3.032427 0.000000\n-0.071868 0.000000 3.940404\nBr O\n1 2\ndirect\n0.583552 0.000000 -0.039566 Br\n-0.141533 0.000000 -0.469023 O\n-0.042019 0.000000 -0.091411 O\n",
"nsites": 3,
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"elements": [
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"O"
],
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"density": 3.231652929500524,
"density_atomic": 0.05217421414560846,
"volume": 57.49966816227575,
"volume_molar": 11.54236984421717,
"formula_full": "Br1 O2",
"formula_reduced": "BrO2",
"formula_anonymous": "AB2",
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"spacegroup": 6
},
{
"id": "jvasp-46841",
"created_at": "2022-09-04T14:38:14.818998Z",
"updated_at": "2022-09-04T14:38:14.819018Z",
"structure_string": "Li4 Fe2 P4 H2 O16\n1.0\n0.000000 4.782875 -0.023690\n7.845485 0.000000 0.000000\n0.000000 -1.802014 -7.130143\nLi Fe P H O\n4 2 4 2 16\ndirect\n0.371513 0.632389 0.909631 Li\n0.628489 0.132389 0.090368 Li\n0.862086 0.866267 0.408608 Li\n0.137916 0.366267 0.591392 Li\n0.250601 -0.000631 0.747139 Fe\n0.749401 0.499369 0.252860 Fe\n0.880348 0.842654 0.006161 P\n0.119654 0.342654 0.993839 P\n0.379565 0.653787 0.511843 P\n0.620437 0.153787 0.488157 P\n0.774021 0.491261 0.761114 H\n0.225981 0.991261 0.238886 H\n0.891763 0.320565 0.109705 O\n0.108238 0.820565 0.890295 O\n-0.009243 0.439548 0.805144 O\n0.872304 0.041827 0.596247 O\n0.733014 0.330737 0.446336 O\n0.009244 0.939548 0.194855 O\n0.604700 0.676629 0.391585 O\n0.266988 0.830737 0.553663 O\n0.770791 0.669504 0.057817 O\n0.629828 0.956290 0.903885 O\n0.504851 0.559268 0.697019 O\n0.395301 0.176629 0.608415 O\n0.229210 0.169504 0.942182 O\n0.370174 0.456290 0.096115 O\n0.495150 0.059268 0.302980 O\n0.127698 0.541827 0.403753 O\n",
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"H",
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],
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"density_atomic": 0.10452198599462495,
"volume": 267.88622253541854,
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"formula_full": "Li4 Fe2 P4 H2 O16",
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{
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"created_at": "2022-09-04T14:36:59.210306Z",
"updated_at": "2022-09-04T14:36:59.210321Z",
"structure_string": "K4 Ag2 P2\n1.0\n5.949325 0.000000 0.000000\n0.000000 6.033710 -1.473778\n0.000000 0.008299 6.211088\nK Ag P\n4 2 2\ndirect\n0.749999 0.312209 0.968548 K\n0.749999 0.968548 0.312209 K\n0.250000 0.687791 0.031452 K\n0.250000 0.031452 0.687791 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.749999 0.756577 0.756576 P\n0.250000 0.243424 0.243424 P\n",
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],
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"formula_full": "K4 Ag2 P2",
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{
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"created_at": "2022-09-04T14:35:50.465191Z",
"updated_at": "2022-09-04T14:35:50.465208Z",
"structure_string": "Mg6 Fe1 Sn1\n1.0\n6.223079 -0.022004 0.000000\n-3.130595 5.422351 0.000000\n0.000000 0.000000 4.887192\nMg Fe Sn\n6 1 1\ndirect\n0.669003 0.331647 0.250000 Mg\n0.669002 0.837356 0.250000 Mg\n0.328059 0.180586 0.750000 Mg\n0.328058 0.647474 0.750000 Mg\n0.848761 0.174382 0.750000 Mg\n0.825817 0.662911 0.750000 Mg\n0.165993 0.332996 0.250000 Fe\n0.165305 0.832652 0.250000 Sn\n",
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"formula_full": "Mg6 Fe1 Sn1",
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{
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"created_at": "2022-09-04T14:36:32.081439Z",
"updated_at": "2022-09-04T14:36:32.081462Z",
"structure_string": "S4 Br4\n1.0\n4.128657 -0.023034 0.000000\n-1.064000 3.989266 0.000000\n0.000000 0.000000 13.989125\nS Br\n4 4\ndirect\n0.196796 0.418119 0.954386 S\n0.418119 0.196796 0.045614 S\n0.696796 0.918120 0.545614 S\n0.918119 0.696797 0.454386 S\n0.932807 0.051281 0.834838 Br\n0.051280 0.932807 0.165162 Br\n0.432807 0.551281 0.665162 Br\n0.551281 0.432807 0.334838 Br\n",
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},
{
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"created_at": "2022-09-04T14:37:19.824173Z",
"updated_at": "2022-09-04T14:37:19.824205Z",
"structure_string": "Mg2 Cr4 S8\n1.0\n6.232339 -0.000079 3.598314\n2.077405 5.875946 3.598255\n0.000002 -0.000071 7.196625\nMg Cr S\n2 4 8\ndirect\n0.874991 0.875004 0.875011 Mg\n0.125014 0.124996 0.124992 Mg\n0.500002 0.500012 0.499982 Cr\n0.500000 0.499994 0.999999 Cr\n0.999999 0.499994 0.500009 Cr\n0.499999 1.000000 0.500005 Cr\n0.737211 0.737209 0.737199 S\n0.262786 0.262800 0.711618 S\n0.262786 0.711622 0.262798 S\n0.711624 0.262793 0.262790 S\n0.737202 0.288383 0.737188 S\n0.288377 0.737203 0.737208 S\n0.262787 0.262782 0.262813 S\n0.737228 0.737208 0.288379 S\n",
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"formula_anonymous": "AB2C4",
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}
]
}