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{
"id": "jvasp-4825",
"created_at": "2022-09-04T14:37:09.813468Z",
"updated_at": "2022-09-04T14:37:09.813486Z",
"structure_string": "Na2 Mg2 F6\n1.0\n3.011974 0.000000 0.000000\n-1.505987 5.018236 0.000000\n0.000000 0.000000 7.382206\nNa Mg F\n2 2 6\ndirect\n0.255781 0.511563 0.009081 Na\n0.744217 0.488437 0.509081 Na\n0.999996 0.999997 0.759109 Mg\n0.000002 0.000003 0.259108 Mg\n0.372665 0.745333 0.701132 F\n0.627333 0.254668 0.201131 F\n0.372670 0.745342 0.317077 F\n0.627329 0.254659 0.817077 F\n0.928152 0.856307 0.009103 F\n0.071846 0.143694 0.509104 F\n",
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{
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"structure_string": "Ca2 Sn1 S4\n1.0\n3.515815 -3.515815 0.000000\n3.515815 3.515815 0.000000\n-3.515815 0.000000 7.079173\nCa Sn S\n2 1 4\ndirect\n0.364775 0.364775 0.729549 Ca\n0.635224 0.635224 0.270450 Ca\n0.000000 0.000000 0.000000 Sn\n0.499999 0.000000 0.000000 S\n0.000000 0.499999 0.000000 S\n0.176658 0.176658 0.353314 S\n0.823341 0.823341 0.646685 S\n",
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{
"id": "jvasp-101459",
"created_at": "2022-09-04T14:36:46.055090Z",
"updated_at": "2022-09-04T14:36:46.055117Z",
"structure_string": "Mg6 Si1 Sn2\n1.0\n6.071263 0.006297 -5.410471\n-0.612500 4.460798 -6.771971\n0.002982 -0.006297 8.132246\nMg Si Sn\n6 1 2\ndirect\n0.237010 0.500000 0.737011 Mg\n0.917246 0.160004 0.757243 Mg\n0.597239 0.839996 0.757243 Mg\n0.762989 0.500001 0.262990 Mg\n0.402760 0.160004 0.242757 Mg\n0.082753 0.839996 0.242758 Mg\n0.000000 0.000000 0.000000 Si\n0.666222 0.666223 0.000000 Sn\n0.333778 0.333778 0.000000 Sn\n",
"nsites": 9,
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"density": 3.103783840574302,
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"volume": 220.06644222461685,
"volume_molar": 14.725234351433892,
"formula_full": "Mg6 Si1 Sn2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
},
{
"id": "jvasp-43916",
"created_at": "2022-09-04T14:36:58.711851Z",
"updated_at": "2022-09-04T14:36:58.711866Z",
"structure_string": "Li8 V4 F16\n1.0\n5.973006 0.000000 0.000000\n0.000000 5.973006 0.000000\n0.000000 0.000000 8.446868\nLi V F\n8 4 16\ndirect\n0.250734 0.250734 0.375000 Li\n0.250734 0.749267 0.125000 Li\n0.284077 0.500000 0.750000 Li\n0.500000 0.284077 0.000000 Li\n0.500000 0.715924 0.500000 Li\n0.715924 0.500000 0.250000 Li\n0.749267 0.250734 0.625000 Li\n0.749267 0.749267 0.875000 Li\n0.731570 0.000000 0.250000 V\n0.268431 0.000000 0.750000 V\n0.000000 0.731570 0.500000 V\n0.000000 0.268431 0.000000 V\n0.747538 0.021014 0.003119 F\n0.747538 0.978987 0.496881 F\n0.744532 0.499708 0.011508 F\n0.744532 0.500293 0.488492 F\n0.500293 0.744532 0.261508 F\n0.500293 0.255469 0.238492 F\n0.499708 0.744532 0.738493 F\n0.021014 0.747538 0.746882 F\n0.255469 0.500293 0.511508 F\n0.255469 0.499708 0.988493 F\n0.252463 0.978987 0.503119 F\n0.252463 0.021014 0.996882 F\n0.978987 0.252463 0.246881 F\n0.021014 0.252463 0.753119 F\n0.499708 0.255469 0.761508 F\n0.978987 0.747538 0.253119 F\n",
"nsites": 28,
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"elements": [
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"density": 3.103722717056527,
"density_atomic": 0.09291298693640238,
"volume": 301.3572259727868,
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"formula_full": "Li8 V4 F16",
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{
"id": "jvasp-90781",
"created_at": "2022-09-04T14:35:56.897755Z",
"updated_at": "2022-09-04T14:35:56.897774Z",
"structure_string": "Mg4 Ti4\n1.0\n5.232268 0.000000 0.000000\n0.000000 4.890123 0.000000\n0.000000 0.000000 6.036822\nMg Ti\n4 4\ndirect\n0.085549 0.250000 0.874506 Mg\n0.585549 0.250000 0.625493 Mg\n0.414451 0.750000 0.374506 Mg\n0.914452 0.750000 0.125493 Mg\n0.085804 0.250000 0.374632 Ti\n0.585804 0.250000 0.125367 Ti\n0.414196 0.750000 0.874632 Ti\n0.914196 0.750000 0.625367 Ti\n",
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"elements": [
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"volume": 154.46074820980783,
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"formula_full": "Mg4 Ti4",
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"spacegroup": 62
},
{
"id": "jvasp-117842",
"created_at": "2022-09-04T14:38:52.332279Z",
"updated_at": "2022-09-04T14:38:52.332310Z",
"structure_string": "P1 Br2\n1.0\n4.163317 0.000000 0.000000\n0.000000 3.413040 0.000000\n0.000000 0.000000 7.183704\nP Br\n1 2\ndirect\n0.351413 0.000000 0.000000 P\n0.024294 0.000000 0.750306 Br\n0.024294 0.000000 0.249694 Br\n",
"nsites": 3,
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"elements": [
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"Br"
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"density_atomic": 0.029389484435366934,
"volume": 102.07732655527083,
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"formula_full": "P1 Br2",
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"formula_anonymous": "AB2",
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"spacegroup": 25
},
{
"id": "jvasp-11375",
"created_at": "2022-09-04T14:36:53.675955Z",
"updated_at": "2022-09-04T14:36:53.675967Z",
"structure_string": "K4 Nb2 Ag2 S8\n1.0\n5.723374 0.000000 1.494472\n2.861686 6.558092 0.747236\n0.022888 -0.000000 11.618976\nK Nb Ag S\n4 2 2 8\ndirect\n0.193586 0.250000 0.612828 K\n0.806414 0.750000 0.387172 K\n0.556414 0.250000 0.887172 K\n0.443586 0.750000 0.112828 K\n0.375000 0.250000 0.250000 Nb\n0.625000 0.750000 0.750000 Nb\n0.875000 0.250000 0.250000 Ag\n0.125001 0.750000 0.750000 Ag\n0.886673 0.538501 0.869333 S\n0.794507 0.961499 0.630668 S\n0.574826 0.538501 0.630668 S\n0.243995 0.961499 0.869333 S\n0.113327 0.461499 0.130667 S\n0.756006 0.038501 0.130667 S\n0.425174 0.461499 0.369333 S\n0.205493 0.038501 0.369333 S\n",
"nsites": 16,
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"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-K-Nb-S",
"density": 3.102744937018309,
"density_atomic": 0.03670675071502882,
"volume": 435.88712398477514,
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"formula_full": "K4 Nb2 Ag2 S8",
"formula_reduced": "K2NbAgS4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 70
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{
"id": "jvasp-90415",
"created_at": "2022-09-04T14:35:53.338874Z",
"updated_at": "2022-09-04T14:35:53.338896Z",
"structure_string": "Co1 N6 Cl2\n1.0\n-3.853845 -3.853845 0.000000\n-3.853845 -0.000000 -3.853845\n0.000000 -3.853845 -3.853845\nCo N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.763933 0.236069 0.236069 N\n0.763933 0.236069 0.763933 N\n0.763933 0.763933 0.236069 N\n0.236069 0.763933 0.763933 N\n0.236069 0.763933 0.236069 N\n0.236069 0.236069 0.763933 N\n0.250000 0.250000 0.250000 Cl\n0.750001 0.750001 0.750001 Cl\n",
"nsites": 9,
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"elements": [
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"N",
"Cl"
],
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"density": 3.102453765694109,
"density_atomic": 0.07861941051578492,
"volume": 114.47554669966667,
"volume_molar": 7.659865064481623,
"formula_full": "Co1 N6 Cl2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-40428",
"created_at": "2022-09-04T14:37:51.779724Z",
"updated_at": "2022-09-04T14:37:51.779744Z",
"structure_string": "K2 Y2 Ge2 S8\n1.0\n0.000000 6.499046 0.025878\n6.665244 0.000000 0.000000\n0.000000 -2.606828 -8.138748\nK Y Ge S\n2 2 2 8\ndirect\n0.738879 0.994307 0.937329 K\n0.261121 0.494307 0.062671 K\n0.229938 0.508081 0.552201 Y\n0.770063 0.008082 0.447799 Y\n0.778982 0.473934 0.678388 Ge\n0.221018 0.973934 0.321612 Ge\n0.575748 0.470777 0.842224 S\n0.031791 0.233491 0.722751 S\n0.988655 0.746312 0.706217 S\n0.435616 0.906096 0.575930 S\n0.564384 0.406096 0.424070 S\n0.011345 0.246313 0.293783 S\n0.968210 0.733490 0.277249 S\n0.424252 0.970776 0.157776 S\n",
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"volume": 352.102432898967,
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"formula_full": "K2 Y2 Ge2 S8",
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{
"id": "jvasp-45881",
"created_at": "2022-09-04T14:38:02.323674Z",
"updated_at": "2022-09-04T14:38:02.323691Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n0.000000 6.057817 0.016579\n4.551297 0.000000 0.000000\n0.000000 -1.483342 -6.911755\nLi V C O\n2 2 4 12\ndirect\n0.175810 0.708283 0.566573 Li\n0.824191 0.208282 0.433426 Li\n0.729909 0.235646 0.907793 V\n0.270092 0.735646 0.092207 V\n0.226834 0.216273 0.875730 C\n0.732196 0.737550 0.631360 C\n0.267805 0.237550 0.368639 C\n0.773166 0.716273 0.124269 C\n0.590248 0.562255 0.110499 O\n0.365763 0.078273 0.259526 O\n0.284831 0.524887 0.352782 O\n0.159629 0.129860 0.487916 O\n0.840371 0.629860 0.512083 O\n0.208518 0.488137 0.835075 O\n0.634237 0.578273 0.740473 O\n0.409752 0.062254 0.889500 O\n0.791482 0.988138 0.164924 O\n0.061962 0.065839 0.922700 O\n0.715170 0.024887 0.647217 O\n0.938039 0.565839 0.077299 O\n",
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"formula_full": "Li2 V2 C4 O12",
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{
"id": "jvasp-79171",
"created_at": "2022-09-04T14:37:52.085972Z",
"updated_at": "2022-09-04T14:37:52.085981Z",
"structure_string": "Mg3 Co1\n1.0\n5.943588 0.035950 0.000000\n-1.470330 2.546686 0.000000\n0.000000 0.000000 4.646495\nMg Co\n3 1\ndirect\n0.661370 0.661370 0.250000 Mg\n0.324034 0.324034 0.750001 Mg\n0.859024 0.359024 0.750001 Mg\n0.155573 0.655574 0.250000 Co\n",
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"formula_full": "Mg3 Co1",
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},
{
"id": "jvasp-115845",
"created_at": "2022-09-04T14:38:39.580682Z",
"updated_at": "2022-09-04T14:38:39.580698Z",
"structure_string": "Cd1 P1 S4\n1.0\n-2.845443 2.845443 4.489913\n2.845443 -2.845443 4.489913\n2.845443 2.845443 -4.489913\nCd P S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 P\n0.806659 0.374606 0.926598 S\n0.448008 0.880060 0.073402 S\n0.625393 0.551991 0.432052 S\n0.119939 0.193341 0.567947 S\n",
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}
]
}