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{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
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{
"id": "jvasp-37136",
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"structure_string": "Nd2 Pd2\n1.0\n-3.877073 0.000000 0.000000\n-0.000000 -0.000000 -4.627641\n-1.938537 -5.445362 -0.000000\nNd Pd\n2 2\ndirect\n0.136600 0.750000 0.726800 Nd\n0.863400 0.250000 0.273200 Nd\n0.412769 0.750000 0.174462 Pd\n0.587231 0.250000 0.825538 Pd\n",
"nsites": 4,
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},
{
"id": "jvasp-66188",
"created_at": "2022-09-04T14:36:18.953480Z",
"updated_at": "2022-09-04T14:36:18.953502Z",
"structure_string": "Ba4 Tl1 Ir1\n1.0\n-0.000000 4.800811 4.800811\n4.800811 0.000000 4.800811\n4.800811 4.800811 0.000000\nBa Tl Ir\n4 1 1\ndirect\n0.127749 0.624084 0.624084 Ba\n0.624084 0.624084 0.624084 Ba\n0.624084 0.127749 0.624084 Ba\n0.624084 0.624084 0.127749 Ba\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 6,
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"elements": [
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"Tl",
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],
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"density": 7.097809050399105,
"density_atomic": 0.027112990891745063,
"volume": 221.29613158343167,
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"formula_full": "Ba4 Tl1 Ir1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-46889",
"created_at": "2022-09-04T14:38:09.141470Z",
"updated_at": "2022-09-04T14:38:09.141487Z",
"structure_string": "Li4 Ni3 O2 F6\n1.0\n5.099952 -0.004421 -0.004536\n-0.884988 -5.015197 0.004945\n-1.706288 0.270166 -5.596808\nLi Ni O F\n4 3 2 6\ndirect\n0.981899 0.261946 0.872488 Li\n0.018100 0.738053 0.127514 Li\n0.988041 0.239066 0.369444 Li\n0.011958 0.760933 0.630558 Li\n0.500000 -0.000000 0.000000 Ni\n0.501894 0.499189 0.239711 Ni\n0.498105 0.500811 0.760291 Ni\n0.725318 0.361026 0.055964 O\n0.274682 0.638973 0.944038 O\n0.231471 0.130506 0.174910 F\n0.779645 0.867525 0.310648 F\n0.760779 0.399583 0.566247 F\n0.239220 0.600417 0.433755 F\n0.768529 0.869494 0.825092 F\n0.220354 0.132475 0.689354 F\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "F-Li-Ni-O",
"density": 4.056476852988529,
"density_atomic": 0.10474417222352998,
"volume": 143.20605797513156,
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"formula_full": "Li4 Ni3 O2 F6",
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},
{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
"nsites": 30,
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],
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"density": 4.060846180181761,
"density_atomic": 0.10485699464964386,
"volume": 286.10394662023526,
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"formula_full": "Li8 Ni6 O4 F12",
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},
{
"id": "jvasp-40880",
"created_at": "2022-09-04T14:37:39.718788Z",
"updated_at": "2022-09-04T14:37:39.718808Z",
"structure_string": "Pm1 Y1 Mg2\n1.0\n0.000000 3.809840 3.809840\n3.809840 -0.000000 3.809840\n3.809840 3.809840 0.000000\nPm Y Mg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Y",
"Mg"
],
"chemical_system": "Mg-Pm-Y",
"density": 4.241717180671519,
"density_atomic": 0.03616677497555167,
"volume": 110.5987471292078,
"volume_molar": 16.65103057729338,
"formula_full": "Pm1 Y1 Mg2",
"formula_reduced": "PmYMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.67180118125,
"spacegroup": 225
},
{
"id": "jvasp-79760",
"created_at": "2022-09-04T14:37:13.927061Z",
"updated_at": "2022-09-04T14:37:13.927088Z",
"structure_string": "Ga1 Ag1 S2\n1.0\n-1.797256 3.112938 -0.000000\n-3.594511 -0.000000 -0.000000\n-1.797256 1.037646 6.940767\nGa Ag S\n1 1 2\ndirect\n0.001559 0.001558 0.995326 Ga\n0.845159 0.845159 0.464525 Ag\n0.729383 0.729383 0.811854 S\n0.264902 0.264901 0.205296 S\n",
"nsites": 4,
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"elements": [
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"Ag",
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],
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"density": 5.168280611394609,
"density_atomic": 0.05150415162551406,
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"formula_full": "Ga1 Ag1 S2",
"formula_reduced": "GaAgS2",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-23044",
"created_at": "2022-09-04T14:38:33.011026Z",
"updated_at": "2022-09-04T14:38:33.011058Z",
"structure_string": "Sr2 Ni8 Sn4\n1.0\n6.442073 0.024926 -2.230795\n-3.258519 5.557245 -2.230795\n-0.014216 -0.024926 6.817370\nSr Ni Sn\n2 8 4\ndirect\n0.750000 0.750000 -0.000001 Sr\n0.250000 0.250000 -0.000000 Sr\n0.526118 0.297777 0.499999 Ni\n0.026119 0.526119 0.228341 Ni\n0.297776 0.797776 0.771656 Ni\n0.797776 0.026119 0.499999 Ni\n0.202222 0.973880 0.499998 Ni\n0.973880 0.473881 0.771656 Ni\n0.473880 0.702222 0.499999 Ni\n0.702223 0.202223 0.228341 Ni\n0.839522 0.660477 0.499999 Sn\n0.660476 0.160477 0.820954 Sn\n0.339522 0.839522 0.179043 Sn\n0.160476 0.339522 0.499999 Sn\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.62267311176581,
"density_atomic": 0.05740011911762997,
"volume": 243.90193287421275,
"volume_molar": 10.491512652889861,
"formula_full": "Sr2 Ni8 Sn4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 140
},
{
"id": "jvasp-107358",
"created_at": "2022-09-04T14:38:46.066940Z",
"updated_at": "2022-09-04T14:38:46.066959Z",
"structure_string": "Ce1 Y4 Zn5\n1.0\n3.554215 -0.000000 0.000000\n0.000000 3.554215 0.000000\n-0.000000 -0.000000 18.002410\nCe Y Zn\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.203336 Y\n0.000000 0.000000 0.401238 Y\n0.000000 0.000000 0.598762 Y\n0.000000 0.000000 0.796664 Y\n0.499999 0.499999 0.106684 Zn\n0.499999 0.499999 0.301964 Zn\n0.499999 0.499999 0.500000 Zn\n0.499999 0.499999 0.698036 Zn\n0.499999 0.499999 0.893316 Zn\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.007822694482213,
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"volume": 227.41444098273163,
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"formula_full": "Ce1 Y4 Zn5",
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"spacegroup": 123
},
{
"id": "jvasp-11967",
"created_at": "2022-09-04T14:35:58.571726Z",
"updated_at": "2022-09-04T14:35:58.571756Z",
"structure_string": "Mg17 Al12\n1.0\n8.613800 0.000000 -3.045438\n-4.306900 7.459769 -3.045438\n-0.000000 -0.000000 9.136314\nMg Al\n17 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.684388 0.684388 0.287061 Mg\n0.397326 0.712939 0.397326 Mg\n0.000000 0.602674 0.315612 Mg\n0.602674 0.000000 0.315612 Mg\n0.315612 0.000000 0.602673 Mg\n0.684388 0.287061 0.684387 Mg\n0.287061 0.684388 0.684387 Mg\n0.712939 0.397326 0.397326 Mg\n0.315612 0.602674 -0.000000 Mg\n0.602674 0.315612 -0.000000 Mg\n0.397326 0.397326 0.712938 Mg\n0.000000 0.000000 0.342529 Mg\n0.000000 0.342529 -0.000000 Mg\n0.342529 -0.000000 -0.000000 Mg\n0.657471 0.657471 0.657471 Mg\n0.000000 0.315612 0.602674 Mg\n0.181295 0.367538 0.367538 Al\n0.000000 0.632462 0.813758 Al\n0.632462 0.000000 0.813758 Al\n0.813759 0.000000 0.632462 Al\n0.186241 0.818705 0.186241 Al\n0.632462 0.813759 -0.000000 Al\n0.000000 0.813759 0.632462 Al\n0.813759 0.632462 -0.000000 Al\n0.367538 0.367538 0.181295 Al\n0.367538 0.181295 0.367538 Al\n0.818705 0.186241 0.186241 Al\n0.186241 0.186241 0.818704 Al\n",
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"spacegroup": 217
},
{
"id": "jvasp-20411",
"created_at": "2022-09-04T14:37:40.688304Z",
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"structure_string": "Mg17 Al12\n1.0\n8.613800 0.000000 -3.045438\n-4.306900 7.459769 -3.045438\n-0.000000 -0.000000 9.136314\nMg Al\n17 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.684388 0.684388 0.287061 Mg\n0.397326 0.712939 0.397326 Mg\n0.000000 0.602674 0.315612 Mg\n0.602674 0.000000 0.315612 Mg\n0.315612 0.000000 0.602673 Mg\n0.684388 0.287061 0.684387 Mg\n0.287061 0.684388 0.684387 Mg\n0.712939 0.397326 0.397326 Mg\n0.315612 0.602674 -0.000000 Mg\n0.602674 0.315612 -0.000000 Mg\n0.397326 0.397326 0.712938 Mg\n0.000000 0.000000 0.342529 Mg\n0.000000 0.342529 -0.000000 Mg\n0.342529 -0.000000 -0.000000 Mg\n0.657471 0.657471 0.657471 Mg\n0.000000 0.315612 0.602673 Mg\n0.181295 0.367538 0.367538 Al\n0.000000 0.632462 0.813758 Al\n0.632462 0.000000 0.813758 Al\n0.813759 0.000000 0.632462 Al\n0.186241 0.818705 0.186241 Al\n0.632462 0.813759 -0.000000 Al\n0.000000 0.813759 0.632462 Al\n0.813759 0.632462 -0.000000 Al\n0.367538 0.367538 0.181295 Al\n0.367538 0.181295 0.367538 Al\n0.818705 0.186241 0.186241 Al\n0.186241 0.186241 0.818704 Al\n",
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"formula_full": "Mg17 Al12",
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"formula_anonymous": "A12B17",
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"spacegroup": 217
},
{
"id": "jvasp-115834",
"created_at": "2022-09-04T14:38:40.040042Z",
"updated_at": "2022-09-04T14:38:40.040060Z",
"structure_string": "Rb1 Ag1 S2\n1.0\n3.649442 -0.000000 0.000000\n-0.000000 4.589481 0.000000\n0.000000 0.000000 6.642033\nRb Ag S\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Rb\n0.499999 0.000000 0.000000 Ag\n0.000000 0.000000 0.235573 S\n0.000000 0.000000 0.764427 S\n",
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"volume": 111.24770774607222,
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"formula_full": "Rb1 Ag1 S2",
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"formula_anonymous": "ABC2",
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}
]
}