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{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
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{
"id": "jvasp-50841",
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"updated_at": "2022-09-04T14:36:47.879340Z",
"structure_string": "Mg2 Ga4 O8\n1.0\n0.000000 4.204874 4.204874\n4.204874 0.000000 4.204874\n4.192160 4.192160 0.012715\nMg Ga O\n2 4 8\ndirect\n0.121261 0.121261 0.136218 Mg\n0.498273 0.498273 0.005180 Mg\n0.497229 0.009596 0.495943 Ga\n0.009596 0.497229 0.495943 Ga\n0.497229 0.497229 0.495943 Ga\n0.879988 0.879988 0.860034 Ga\n0.718851 0.254963 0.271221 O\n0.254963 0.254963 0.271221 O\n0.254963 0.718851 0.271221 O\n0.257759 0.257759 0.726720 O\n0.745007 0.745007 0.264974 O\n0.745817 0.273233 0.735128 O\n0.745817 0.745817 0.735128 O\n0.273233 0.745817 0.735128 O\n",
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"density_atomic": 0.09458305419784266,
"volume": 148.01805797807833,
"volume_molar": 6.367039858327348,
"formula_full": "Mg2 Ga4 O8",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-52999",
"created_at": "2022-09-04T14:36:54.478737Z",
"updated_at": "2022-09-04T14:36:54.478772Z",
"structure_string": "Sr6 Fe2 N6\n1.0\n3.796580 -6.575871 -0.000000\n3.796580 6.575871 -0.000000\n0.000000 0.000000 5.291808\nSr Fe N\n6 2 6\ndirect\n0.727161 0.639520 0.750000 Sr\n0.639520 0.912360 0.250000 Sr\n0.087640 0.727161 0.250000 Sr\n0.912360 0.272839 0.750000 Sr\n0.360480 0.087640 0.750000 Sr\n0.272839 0.360480 0.250000 Sr\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.688274 0.573253 0.250000 N\n0.573253 0.884979 0.750000 N\n0.115021 0.688274 0.750000 N\n0.884979 0.311726 0.250000 N\n0.426747 0.115021 0.250000 N\n0.311726 0.426747 0.750000 N\n",
"nsites": 14,
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"N"
],
"chemical_system": "Fe-N-Sr",
"density": 4.533937622598177,
"density_atomic": 0.052984412226504796,
"volume": 264.2286554043658,
"volume_molar": 11.36587254050447,
"formula_full": "Sr6 Fe2 N6",
"formula_reduced": "Sr3FeN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-44750",
"created_at": "2022-09-04T14:36:54.454968Z",
"updated_at": "2022-09-04T14:36:54.454994Z",
"structure_string": "Li2 Ni3 W1 O8\n1.0\n5.913140 0.029545 0.020891\n2.982156 5.106157 0.020891\n2.982156 1.721749 4.807168\nLi Ni W O\n2 3 1 8\ndirect\n0.131108 0.131108 0.131108 Li\n0.868893 0.868892 0.868892 Li\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.500001 0.500000 -0.000000 Ni\n0.500001 0.500000 0.500000 W\n0.271839 0.271838 0.271838 O\n0.266063 0.266063 0.727526 O\n0.266063 0.727527 0.266062 O\n0.727527 0.266062 0.266062 O\n0.272475 0.733938 0.733937 O\n0.733938 0.272473 0.733937 O\n0.733938 0.733937 0.272473 O\n0.728163 0.728162 0.728162 O\n",
"nsites": 14,
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"elements": [
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"W",
"O"
],
"chemical_system": "Li-Ni-O-W",
"density": 5.774473274141254,
"density_atomic": 0.09702036566402243,
"volume": 144.29960044143132,
"volume_molar": 6.207089324786125,
"formula_full": "Li2 Ni3 W1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-13353",
"created_at": "2022-09-04T14:36:56.666599Z",
"updated_at": "2022-09-04T14:36:56.666621Z",
"structure_string": "Ce2 Nd4 S8\n1.0\n7.420529 0.019941 0.000000\n-2.454710 7.002789 -0.000000\n-2.482910 -3.511365 6.047325\nCe Nd S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ce\n0.875000 0.125000 0.749999 Ce\n0.132977 0.750000 0.882976 Nd\n0.250000 0.632977 0.382977 Nd\n0.367023 0.250000 0.617023 Nd\n0.750000 0.867023 0.117023 Nd\n-0.000648 0.851292 0.501923 S\n0.997429 0.349369 0.498076 S\n0.148708 0.150632 0.148061 S\n0.351292 0.499353 0.001923 S\n0.650632 0.648709 0.648060 S\n0.500647 0.002571 0.851938 S\n0.502571 0.000648 0.351939 S\n0.849368 0.497430 0.998076 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.87958936233525,
"density_atomic": 0.04450921296960164,
"volume": 314.541621069812,
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"formula_full": "Ce2 Nd4 S8",
"formula_reduced": "Ce(NdS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
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{
"id": "jvasp-13351",
"created_at": "2022-09-04T14:36:56.598901Z",
"updated_at": "2022-09-04T14:36:56.598924Z",
"structure_string": "Sr2 Nd4 S8\n1.0\n7.514707 0.002818 -0.004881\n-2.502245 7.085872 0.004881\n-2.510215 -3.541527 6.134106\nSr Nd S\n2 4 8\ndirect\n0.125000 0.750000 0.875000 Sr\n0.375000 0.250000 0.625000 Sr\n0.250000 0.627474 0.377474 Nd\n0.622526 0.372526 0.250000 Nd\n0.750001 0.872526 0.122526 Nd\n0.877475 0.127474 0.750001 Nd\n0.990722 0.847265 0.491657 S\n0.509279 0.000935 0.856544 S\n0.143457 0.152735 0.144391 S\n0.356544 0.500935 0.009279 S\n0.644392 0.652735 0.643457 S\n0.508344 0.999065 0.355609 S\n0.855610 0.499065 0.008343 S\n0.991658 0.347265 0.490722 S\n",
"nsites": 14,
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"S"
],
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"density": 5.127542986181855,
"density_atomic": 0.04285625052241286,
"volume": 326.6734683818948,
"volume_molar": 14.051954351094142,
"formula_full": "Sr2 Nd4 S8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.351089901428571,
"spacegroup": 122
},
{
"id": "jvasp-44062",
"created_at": "2022-09-04T14:36:55.115577Z",
"updated_at": "2022-09-04T14:36:55.115587Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n2.801688 -4.889726 0.006434\n2.833784 4.908256 -0.000000\n2.829263 1.638696 4.733257\nLi Co Ni O\n2 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Li\n-0.000001 0.500000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.000000 0.000000 Ni\n0.269317 0.032717 0.203883 O\n0.268203 0.532594 0.203016 O\n0.759450 0.024960 0.209859 O\n0.759449 0.524629 0.209859 O\n0.240550 0.475370 0.790140 O\n0.240549 0.975039 0.790140 O\n0.731796 0.467406 0.796983 O\n0.730682 0.967283 0.796117 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.797577810109485,
"density_atomic": 0.10718484409499048,
"volume": 130.6154813043603,
"volume_molar": 5.618462956071472,
"formula_full": "Li2 Co3 Ni1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-44060",
"created_at": "2022-09-04T14:36:48.273594Z",
"updated_at": "2022-09-04T14:36:48.273621Z",
"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
"nsites": 14,
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"density_atomic": 0.10397261655994922,
"volume": 134.650838491958,
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"formula_full": "Li2 Fe3 W1 O8",
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},
{
"id": "jvasp-29868",
"created_at": "2022-09-04T14:36:44.209589Z",
"updated_at": "2022-09-04T14:36:44.209615Z",
"structure_string": "U2 H4 O8\n1.0\n2.110322 5.120867 0.000000\n-2.110322 5.120867 0.000000\n0.000000 0.000000 6.849480\nU H O\n2 4 8\ndirect\n0.499930 0.499930 0.502634 U\n0.000071 0.000071 0.002634 U\n0.831112 0.831112 0.359113 H\n0.668889 0.668889 0.859113 H\n0.168759 0.168759 0.645988 H\n0.331241 0.331241 0.145988 H\n0.334963 0.334963 0.604069 O\n0.664895 0.664895 0.401210 O\n0.165037 0.165037 0.104069 O\n0.835106 0.835106 0.901210 O\n0.071224 0.071224 0.652640 O\n0.928650 0.928650 0.352579 O\n0.428777 0.428777 0.152640 O\n0.571351 0.571351 0.852579 O\n",
"nsites": 14,
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"density_atomic": 0.09456887338419165,
"volume": 148.04025361626304,
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"formula_full": "U2 H4 O8",
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"spacegroup": 64
},
{
"id": "jvasp-47888",
"created_at": "2022-09-04T14:36:48.699816Z",
"updated_at": "2022-09-04T14:36:48.699838Z",
"structure_string": "Li2 Mn4 O8\n1.0\n2.680792 -3.039689 4.021673\n-2.680792 3.039689 4.021673\n-3.072281 -2.643455 4.021673\nLi Mn O\n2 4 8\ndirect\n0.500000 -0.000001 0.500001 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.499999 0.500000 Mn\n-0.000000 -0.000001 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.242338 0.761525 0.019179 O\n0.240749 0.214194 0.026562 O\n0.240756 0.767310 0.473438 O\n0.219295 0.238483 0.519180 O\n0.780704 0.761515 0.480821 O\n0.759243 0.232688 0.526562 O\n0.759250 0.785804 0.973439 O\n0.757662 0.238474 -0.019179 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 Mn4 O8",
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"spacegroup": 74
},
{
"id": "jvasp-13354",
"created_at": "2022-09-04T14:36:57.306411Z",
"updated_at": "2022-09-04T14:36:57.306437Z",
"structure_string": "Nd4 Cd2 S8\n1.0\n7.430418 0.166407 -0.000000\n-2.319917 7.060933 -0.000001\n-2.555251 -3.613670 5.970838\nNd Cd S\n4 2 8\ndirect\n0.114315 0.750000 0.864315 Nd\n0.250000 0.614315 0.364315 Nd\n0.385686 0.250000 0.635686 Nd\n0.750000 0.885686 0.135686 Nd\n0.625000 0.375000 0.250000 Cd\n0.875001 0.125001 0.750000 Cd\n0.006557 0.879535 0.513165 S\n0.120465 0.133629 0.127022 S\n0.379535 0.506558 0.013165 S\n0.493443 0.006607 0.872978 S\n0.633629 0.620465 0.627023 S\n0.506607 0.993442 0.372978 S\n0.866371 0.493394 0.986836 S\n0.993394 0.366371 0.486836 S\n",
"nsites": 14,
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],
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"density": 5.568875442482355,
"density_atomic": 0.044364290729158526,
"volume": 315.5691158339306,
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"formula_full": "Nd4 Cd2 S8",
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"spacegroup": 122
},
{
"id": "jvasp-12944",
"created_at": "2022-09-04T14:36:54.546326Z",
"updated_at": "2022-09-04T14:36:54.546348Z",
"structure_string": "Na4 Cr2 Cl8\n1.0\n0.000000 3.937479 -0.056461\n11.466731 0.000000 0.000000\n0.000000 -0.350814 -6.907731\nNa Cr Cl\n4 2 8\ndirect\n0.517553 0.818968 0.404566 Na\n0.482447 0.318968 0.095433 Na\n0.482448 0.181032 0.595433 Na\n0.517554 0.681032 0.904566 Na\n0.000000 0.000000 0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.012801 0.803593 0.114059 Cl\n0.987199 0.303593 0.385941 Cl\n0.987200 0.196407 0.885941 Cl\n0.012802 0.696407 0.614059 Cl\n0.433208 0.047699 0.243066 Cl\n0.566793 0.547699 0.256933 Cl\n0.566793 0.952301 0.756933 Cl\n0.433208 0.452301 0.743066 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.551505086084432,
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"formula_full": "Na4 Cr2 Cl8",
"formula_reduced": "Na2CrCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
}
]
}