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{
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{
"id": "jvasp-117811",
"created_at": "2022-09-04T14:38:26.026638Z",
"updated_at": "2022-09-04T14:38:26.026672Z",
"structure_string": "Rb1 In1 Br1\n1.0\n3.925538 -0.000000 -0.000000\n0.000000 3.925538 -0.000000\n-0.000000 0.000000 9.358267\nRb In Br\n1 1 1\ndirect\n0.000000 0.000000 -0.027897 Rb\n0.000000 0.000000 0.589013 In\n0.000000 0.000000 0.302477 Br\n",
"nsites": 3,
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],
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"volume": 144.20947752959032,
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"formula_full": "Rb1 In1 Br1",
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{
"id": "jvasp-29341",
"created_at": "2022-09-04T14:37:50.581511Z",
"updated_at": "2022-09-04T14:37:50.581529Z",
"structure_string": "Bi4 Au4 Br24\n1.0\n7.266249 -0.009382 -0.544875\n-3.839038 9.580459 -2.790226\n-0.006312 -0.099484 14.532175\nBi Au Br\n4 4 24\ndirect\n0.590789 0.921489 0.620164 Bi\n0.409212 0.078512 0.379837 Bi\n0.977141 0.312427 0.869749 Bi\n0.022859 0.687573 0.130252 Bi\n0.299778 0.635096 0.765486 Au\n0.700223 0.364905 0.234515 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.243941 0.895389 0.030530 Br\n0.734286 0.800164 0.025059 Br\n0.265714 0.199836 0.974941 Br\n0.590053 0.184694 0.738838 Br\n0.759700 0.046573 0.482920 Br\n0.993929 0.057903 0.723948 Br\n0.006071 0.942097 0.276053 Br\n0.756060 0.104611 0.969470 Br\n0.240300 0.953428 0.517080 Br\n0.409948 0.815306 0.261163 Br\n0.214415 0.285822 0.489717 Br\n0.654887 0.581828 0.227853 Br\n0.275998 0.627292 0.493156 Br\n0.724002 0.372709 0.506844 Br\n0.727387 0.436857 0.978518 Br\n0.345113 0.418173 0.772148 Br\n0.049503 0.467723 0.218512 Br\n0.950497 0.532278 0.781488 Br\n0.752646 0.154477 0.249506 Br\n0.247355 0.845523 0.750494 Br\n0.350535 0.258176 0.247748 Br\n0.649466 0.741825 0.752252 Br\n0.785586 0.714179 0.510283 Br\n0.272613 0.563144 0.021482 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Bi-Br",
"density": 5.829119217938623,
"density_atomic": 0.0317189315471026,
"volume": 1008.8612207028478,
"volume_molar": 18.985950869931177,
"formula_full": "Bi4 Au4 Br24",
"formula_reduced": "BiAuBr6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
},
{
"id": "jvasp-50888",
"created_at": "2022-09-04T14:36:45.878985Z",
"updated_at": "2022-09-04T14:36:45.879018Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n2.940637 10.049113 0.011971\n-2.940637 10.049113 -0.011971\n-0.386336 0.000000 7.143737\nBa Y Br\n2 2 10\ndirect\n0.671231 0.671232 0.750000 Ba\n0.328768 0.328768 0.250000 Ba\n0.922448 0.922449 0.750000 Y\n0.077551 0.077551 0.250000 Y\n0.277038 0.784702 0.596027 Br\n0.215298 0.722961 0.096026 Br\n0.195977 0.181673 0.995438 Br\n0.369122 0.369123 0.750000 Br\n0.181672 0.195978 0.504563 Br\n0.818326 0.804022 0.495438 Br\n0.630877 0.630877 0.250000 Br\n0.804022 0.818326 0.004562 Br\n0.784701 0.277039 0.903974 Br\n0.722961 0.215299 0.403974 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 4.921094756832806,
"density_atomic": 0.03315185497026594,
"volume": 422.2991447252852,
"volume_molar": 18.16532065973771,
"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "jvasp-81979",
"created_at": "2022-09-04T14:37:10.517922Z",
"updated_at": "2022-09-04T14:37:10.517931Z",
"structure_string": "Li2 In1 Ga1\n1.0\n-11.017525 2.214419 -2.744838\n-7.765083 1.365231 0.809573\n-6.880776 3.866431 -0.722094\nLi In Ga\n2 1 1\ndirect\n0.724111 0.022064 0.022066 Li\n0.275890 -0.022066 -0.022065 Li\n0.500000 -0.000001 0.000000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
"Ga"
],
"chemical_system": "Ga-In-Li",
"density": 4.266880556894143,
"density_atomic": 0.05179995328889015,
"volume": 77.22014685403016,
"volume_molar": 11.62576484657102,
"formula_full": "Li2 In1 Ga1",
"formula_reduced": "Li2InGa",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-81233",
"created_at": "2022-09-04T14:37:10.080926Z",
"updated_at": "2022-09-04T14:37:10.080938Z",
"structure_string": "Mg2 Ga1 Pd1\n1.0\n-12.515417 0.000000 -7.225778\n-7.456823 -0.690015 -1.535961\n-6.332137 2.491078 -3.483975\nMg Ga Pd\n2 1 1\ndirect\n0.682320 0.000000 -0.000000 Mg\n0.317680 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 -0.000000 Pd\n",
"nsites": 4,
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],
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"density": 4.249702170904704,
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"volume": 87.82053937584482,
"volume_molar": 13.2216912435115,
"formula_full": "Mg2 Ga1 Pd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-14547",
"created_at": "2022-09-04T14:38:12.306989Z",
"updated_at": "2022-09-04T14:38:12.307015Z",
"structure_string": "Li1 Ag1\n1.0\n3.147514 0.000000 0.000000\n0.000000 3.147514 0.000000\n-0.000000 -0.000000 3.147514\nLi Ag\n1 1\ndirect\n0.499999 0.499999 0.499999 Li\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 2,
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"elements": [
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"Ag"
],
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"density": 6.113962585145029,
"density_atomic": 0.06413970884187115,
"volume": 31.181931382488237,
"volume_molar": 9.389098997700279,
"formula_full": "Li1 Ag1",
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"spacegroup": 221
},
{
"id": "jvasp-7991",
"created_at": "2022-09-04T14:37:00.789292Z",
"updated_at": "2022-09-04T14:37:00.789313Z",
"structure_string": "Zn1 O1\n1.0\n2.646722 0.000000 1.528085\n0.882241 2.495353 1.528085\n0.000000 0.000000 3.056171\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.499999 0.500002 O\n",
"nsites": 2,
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"elements": [
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"O"
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"chemical_system": "O-Zn",
"density": 6.697309173178576,
"density_atomic": 0.09908593847332345,
"volume": 20.184498737310268,
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"formula_full": "Zn1 O1",
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"spacegroup": 225
},
{
"id": "jvasp-80847",
"created_at": "2022-09-04T14:37:15.736359Z",
"updated_at": "2022-09-04T14:37:15.736377Z",
"structure_string": "Sc1 Ag2 Hg1\n1.0\n-11.339717 2.133556 -3.071962\n-7.817528 1.037381 0.539358\n-6.844295 3.785286 -1.146317\nSc Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 -0.000000 Sc\n0.732011 0.014037 0.013996 Ag\n0.267988 -0.014035 -0.013995 Ag\n0.500000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Ag",
"Hg"
],
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"density": 9.72873973918171,
"density_atomic": 0.050804324053079795,
"volume": 78.73345575508188,
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"formula_full": "Sc1 Ag2 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-111113",
"created_at": "2022-09-04T14:38:38.933403Z",
"updated_at": "2022-09-04T14:38:38.933426Z",
"structure_string": "Ag3 Bi1\n1.0\n3.244130 -0.000000 0.000000\n-1.622064 2.809499 0.000000\n0.000000 0.000000 9.499270\nAg Bi\n3 1\ndirect\n0.666667 0.333333 0.500000 Ag\n0.333334 0.666667 0.273239 Ag\n0.333334 0.666667 0.726761 Ag\n0.666667 0.333333 -0.000000 Bi\n",
"nsites": 4,
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"density": 10.214583552539633,
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"volume": 86.57995641587166,
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},
{
"id": "jvasp-112420",
"created_at": "2022-09-04T14:38:41.087541Z",
"updated_at": "2022-09-04T14:38:41.087570Z",
"structure_string": "Ba4 Mn4 F20\n1.0\n4.825383 -0.000000 0.000000\n0.000000 5.831870 0.000000\n-0.000000 -0.000000 14.216618\nBa Mn F\n4 4 20\ndirect\n0.736134 0.627599 0.660938 Ba\n0.236135 0.872401 0.339062 Ba\n0.263865 0.127599 0.839062 Ba\n0.763865 0.372401 0.160938 Ba\n0.347672 0.113539 0.584556 Mn\n0.847671 0.386461 0.415444 Mn\n0.652328 0.613539 0.915444 Mn\n0.152328 0.886461 0.084556 Mn\n0.288950 0.644787 0.160166 F\n0.657612 0.116517 0.663905 F\n0.157612 0.383483 0.336095 F\n0.052369 0.128168 0.498920 F\n0.842387 0.883483 0.163905 F\n0.552369 0.371832 0.501080 F\n0.788950 0.855213 0.839834 F\n0.342387 0.616518 0.836095 F\n0.711049 0.144787 0.339834 F\n0.202728 0.868908 0.676832 F\n0.797272 0.368908 0.823168 F\n0.297272 0.131092 0.176832 F\n0.447630 0.871832 0.998920 F\n0.702727 0.631092 0.323168 F\n0.494838 0.384585 0.988455 F\n-0.005162 0.115415 0.011545 F\n0.505162 0.884585 0.511545 F\n0.005162 0.615415 0.488455 F\n0.211050 0.355213 0.660166 F\n0.947630 0.628168 0.001080 F\n",
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"formula_full": "Ba4 Mn4 F20",
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},
{
"id": "jvasp-110754",
"created_at": "2022-09-04T14:38:39.430311Z",
"updated_at": "2022-09-04T14:38:39.430328Z",
"structure_string": "Ca1 Ac1 Au2\n1.0\n4.626107 -0.000000 2.670884\n1.542036 4.361536 2.670884\n-0.000000 -0.000000 5.341768\nCa Ac Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500001 0.499999 Ac\n0.750001 0.750001 0.749998 Au\n0.250000 0.250000 0.249999 Au\n",
"nsites": 4,
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"formula_full": "Ca1 Ac1 Au2",
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{
"id": "jvasp-25069",
"created_at": "2022-09-04T14:37:46.954303Z",
"updated_at": "2022-09-04T14:37:46.954330Z",
"structure_string": "Sn1\n1.0\n2.417553 2.417553 0.000000\n2.417553 -0.000000 -2.417553\n0.000000 2.417553 -2.417553\nSn\n1\ndirect\n0.000000 0.000000 0.000000 Sn\n",
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}