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{
"id": "jvasp-22917",
"created_at": "2022-09-04T14:37:30.254010Z",
"updated_at": "2022-09-04T14:37:30.254038Z",
"structure_string": "Na16 Al16 As24\n1.0\n0.000000 13.182493 -0.014771\n6.765634 0.000000 0.000000\n0.000000 -0.067750 -14.458792\nNa Al As\n16 16 24\ndirect\n0.862885 0.055808 0.988306 Na\n0.567141 0.394400 0.418516 Na\n0.432859 0.894400 0.081484 Na\n0.432859 0.605599 0.581484 Na\n0.567141 0.105600 0.918515 Na\n0.914021 0.551733 0.894279 Na\n0.914021 0.948266 0.394279 Na\n0.085978 0.448266 0.105721 Na\n0.085978 0.051733 0.605721 Na\n0.651166 0.587816 0.979292 Na\n0.651166 0.912183 0.479292 Na\n0.348834 0.412183 0.020708 Na\n0.862885 0.444192 0.488306 Na\n0.137115 0.944192 0.011694 Na\n0.137115 0.555807 0.511693 Na\n0.348834 0.087817 0.520708 Na\n0.811488 0.739257 0.670878 Al\n0.411902 0.261881 0.259259 Al\n0.588097 0.761881 0.240741 Al\n0.588097 0.738119 0.740740 Al\n0.411902 0.238119 0.759259 Al\n0.811488 0.760742 0.170878 Al\n0.188511 0.239257 0.829122 Al\n0.188511 0.260743 0.329122 Al\n0.093222 0.792162 0.269888 Al\n0.093222 0.707837 0.769888 Al\n0.906778 0.207837 0.730112 Al\n0.316397 0.783762 0.336458 Al\n0.683603 0.283762 0.163542 Al\n0.683603 0.216237 0.663542 Al\n0.316397 0.716237 0.836458 Al\n0.906778 0.292163 0.230112 Al\n0.747028 0.661569 0.329550 As\n0.747028 0.838430 0.829549 As\n0.252972 0.338430 0.670450 As\n0.479812 0.531841 0.844475 As\n0.479812 0.968158 0.344475 As\n0.520188 0.468158 0.155524 As\n0.252972 0.161569 0.170450 As\n0.251093 0.783212 0.174730 As\n0.748906 0.283213 0.325270 As\n0.520188 0.031842 0.655524 As\n0.340061 0.446664 0.397158 As\n0.160756 0.950048 0.414869 As\n0.659939 0.553335 0.602842 As\n0.340061 0.053335 0.897158 As\n0.839244 0.450049 0.085131 As\n0.839244 0.049951 0.585131 As\n0.160756 0.549951 0.914869 As\n0.032679 0.467259 0.328571 As\n0.967321 0.967258 0.171429 As\n0.967321 0.532741 0.671429 As\n0.032679 0.032741 0.828571 As\n0.748906 0.216787 0.825270 As\n0.659939 0.946664 0.102842 As\n0.251093 0.716787 0.674730 As\n",
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"volume": 1289.5563959444614,
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"formula_full": "Na16 Al16 As24",
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"spacegroup": 14
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{
"id": "jvasp-57517",
"created_at": "2022-09-04T14:37:27.580053Z",
"updated_at": "2022-09-04T14:37:27.580069Z",
"structure_string": "Ni3 Bi2 S2\n1.0\n4.927173 -0.039549 2.495515\n1.516402 4.688190 2.495515\n-0.054820 -0.039549 5.522827\nNi Bi S\n3 2 2\ndirect\n0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 -0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.727102 0.727103 0.727103 S\n0.272897 0.272897 0.272897 S\n",
"nsites": 7,
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"elements": [
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"S"
],
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"density_atomic": 0.054310177063086745,
"volume": 128.889287027527,
"volume_molar": 11.08842041336871,
"formula_full": "Ni3 Bi2 S2",
"formula_reduced": "Ni3(BiS)2",
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"spacegroup": 166
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"elements": [
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"Te",
"Br"
],
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"density": 7.406804281715406,
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"formula_full": "Hg6 Te4 Br4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-50442",
"created_at": "2022-09-04T14:37:18.105482Z",
"updated_at": "2022-09-04T14:37:18.105492Z",
"structure_string": "K4 Sr4 O6\n1.0\n0.000000 7.067478 0.017058\n7.113789 0.000000 0.000000\n0.000000 -3.426015 -6.241302\nK Sr O\n4 4 6\ndirect\n0.902783 0.345334 0.115886 K\n0.402783 0.154666 0.115887 K\n0.597216 0.845334 0.884113 K\n0.097216 0.654666 0.884113 K\n0.581334 0.621865 0.341345 Sr\n0.918665 0.121865 0.658654 Sr\n0.081334 0.878135 0.341345 Sr\n0.418665 0.378135 0.658654 Sr\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.736481 0.923099 0.342472 O\n0.763518 0.423099 0.657527 O\n0.236481 0.576901 0.342473 O\n0.263518 0.076901 0.657527 O\n",
"nsites": 14,
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],
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"formula_full": "K4 Sr4 O6",
"formula_reduced": "K2Sr2O3",
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},
{
"id": "jvasp-54875",
"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Nd-Si",
"density": 4.593876471728838,
"density_atomic": 0.050088858070739685,
"volume": 279.5032775598123,
"volume_molar": 12.022914859618137,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2026912571428565,
"spacegroup": 63
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
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"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
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{
"id": "jvasp-8501",
"created_at": "2022-09-04T14:37:07.109074Z",
"updated_at": "2022-09-04T14:37:07.109106Z",
"structure_string": "Pd3 Pb2 S2\n1.0\n5.167730 -0.028147 2.678108\n1.616176 4.908584 2.678108\n-0.039125 -0.028147 5.820323\nPd Pb S\n3 2 2\ndirect\n0.000001 -0.000000 0.500000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000001 0.500000 0.000000 Pd\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.719643 0.719640 0.719642 S\n0.280359 0.280358 0.280358 S\n",
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"volume": 148.68945501247322,
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"formula_full": "Pd3 Pb2 S2",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-119445",
"created_at": "2022-09-04T14:38:50.265444Z",
"updated_at": "2022-09-04T14:38:50.265473Z",
"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.707116 -0.000000 0.000000\n0.000000 8.157325 0.000000\n-0.000000 -0.000000 13.102760\nPr Ga Ni\n12 8 8\ndirect\n0.148692 0.894876 0.598159 Pr\n0.851309 0.105123 0.098159 Pr\n0.148692 0.605123 0.401841 Pr\n0.851309 0.394876 0.901841 Pr\n0.851309 0.105123 0.401841 Pr\n0.148692 0.894876 0.901841 Pr\n0.851309 0.394876 0.598159 Pr\n0.148692 0.605123 0.098159 Pr\n0.351597 0.247531 0.750000 Pr\n0.648404 0.752469 0.250000 Pr\n0.351597 0.252469 0.250000 Pr\n0.648404 0.747531 0.750000 Pr\n0.354688 0.250000 -0.000000 Ga\n0.645313 0.750000 0.500000 Ga\n0.645313 0.750000 -0.000000 Ga\n0.354688 0.250000 0.500000 Ga\n0.161371 0.898637 0.250000 Ga\n0.838630 0.398638 0.250000 Ga\n0.838630 0.101362 0.750000 Ga\n0.161371 0.601362 0.750000 Ga\n0.384598 0.532573 0.588919 Ni\n0.615403 0.032573 0.588919 Ni\n0.384598 0.967426 0.088919 Ni\n0.615403 0.467426 0.411081 Ni\n0.384598 0.532573 0.911081 Ni\n0.384598 0.967426 0.411081 Ni\n0.615403 0.032573 0.911081 Ni\n0.615403 0.467426 0.088919 Ni\n",
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"formula_full": "Pr12 Ga8 Ni8",
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{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
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],
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"density_atomic": 0.0626331794490857,
"volume": 223.52369978887234,
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"formula_full": "K4 Be4 O6",
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{
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"created_at": "2022-09-04T14:36:44.686795Z",
"updated_at": "2022-09-04T14:36:44.686805Z",
"structure_string": "U3 Si2 C2\n1.0\n3.596452 -0.000000 -0.668772\n-0.124361 3.594301 -0.668772\n-0.207260 -0.214556 8.890108\nU Si C\n3 2 2\ndirect\n0.826387 0.826386 0.652776 U\n0.173612 0.173612 0.347225 U\n0.000000 0.000000 0.000000 U\n0.584139 0.584138 0.168278 Si\n0.415861 0.415860 0.831723 Si\n0.695382 0.695381 0.390765 C\n0.304618 0.304617 0.609236 C\n",
"nsites": 7,
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"elements": [
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],
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"volume": 113.88793402195685,
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"formula_full": "U3 Si2 C2",
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},
{
"id": "jvasp-7917",
"created_at": "2022-09-04T14:36:45.375609Z",
"updated_at": "2022-09-04T14:36:45.375628Z",
"structure_string": "Co3 Sn2 S2\n1.0\n4.665787 -0.008925 2.689346\n1.549773 4.400892 2.689346\n-0.012631 -0.008925 5.385350\nCo Sn S\n3 2 2\ndirect\n0.500001 -0.000001 0.000000 Co\n-0.000000 0.500000 0.000001 Co\n0.000000 -0.000001 0.500000 Co\n0.500001 0.499999 0.500001 Sn\n0.000000 0.000000 0.000000 Sn\n0.719089 0.719086 0.719090 S\n0.280912 0.280911 0.280912 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.163774924312371,
"density_atomic": 0.06313140772862445,
"volume": 110.87983385528285,
"volume_molar": 9.53905667031324,
"formula_full": "Co3 Sn2 S2",
"formula_reduced": "Co3(SnS)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.953769967949828,
"density_atomic": 0.04508202235667697,
"volume": 155.27253734577081,
"volume_molar": 13.358186800836979,
"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.4820610380952384,
"spacegroup": 12
}
]
}