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{
"id": "jvasp-123672",
"created_at": "2022-09-04T14:38:52.658018Z",
"updated_at": "2022-09-04T14:38:52.658042Z",
"structure_string": "In1 Se2\n1.0\n2.127837 -3.526782 -0.326345\n1.990365 3.447412 -0.000000\n-0.407384 0.235203 5.440645\nIn Se\n1 2\ndirect\n0.000001 0.333338 0.166667 In\n0.734228 0.700446 0.447707 Se\n0.265775 -0.033781 0.885626 Se\n",
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{
"id": "jvasp-120261",
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"structure_string": "Ge3 I1\n1.0\n4.593680 -0.736811 0.529654\n3.928038 -6.855997 1.121821\n0.608872 0.920788 -3.938272\nGe I\n3 1\ndirect\n0.831362 0.114066 0.042917 Ge\n0.404650 0.673798 0.822489 Ge\n0.979240 0.233727 0.602203 Ge\n0.905235 0.673728 0.322487 I\n",
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{
"id": "jvasp-118922",
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"updated_at": "2022-09-04T14:38:52.484532Z",
"structure_string": "Au1 C2\n1.0\n5.200917 -0.116231 0.159918\n-2.657260 -3.316420 -0.260394\n-1.823733 0.173142 -2.534919\nAu C\n1 2\ndirect\n0.837617 0.782591 -0.078384 Au\n0.491271 0.782645 0.053018 C\n0.183945 0.782527 0.790212 C\n",
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"volume": 43.64477080205672,
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{
"id": "jvasp-123653",
"created_at": "2022-09-04T14:38:52.465480Z",
"updated_at": "2022-09-04T14:38:52.465506Z",
"structure_string": "Se2 Cl1\n1.0\n1.899876 -3.501769 -0.076548\n2.082684 3.607313 -0.000000\n-0.069966 0.040395 5.253621\nSe Cl\n2 1\ndirect\n0.713904 0.690273 0.541355 Se\n0.286096 -0.023630 0.791977 Se\n-0.000000 0.333354 0.166667 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-Se",
"density": 4.322021832156809,
"density_atomic": 0.04037971772176476,
"volume": 74.29472441267198,
"volume_molar": 14.913776271283966,
"formula_full": "Se2 Cl1",
"formula_reduced": "Se2Cl",
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"spacegroup": 12
},
{
"id": "jvasp-123650",
"created_at": "2022-09-04T14:38:52.448890Z",
"updated_at": "2022-09-04T14:38:52.448918Z",
"structure_string": "Ca1 Se2\n1.0\n2.385590 -3.907934 -1.001012\n2.191577 3.795921 -0.000001\n-1.159992 0.669721 5.514774\nCa Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Ca\n0.804720 0.735684 0.428224 Se\n0.195280 -0.069037 0.905109 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.601382648053306,
"density_atomic": 0.0328609883605291,
"volume": 91.29366308420117,
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"formula_full": "Ca1 Se2",
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{
"id": "jvasp-123646",
"created_at": "2022-09-04T14:38:52.377504Z",
"updated_at": "2022-09-04T14:38:52.377531Z",
"structure_string": "Be1 Se2\n1.0\n1.877869 -3.171343 -0.705942\n1.807530 3.130732 -0.000000\n-0.808039 0.466521 5.179584\nBe Se\n1 2\ndirect\n0.000000 0.333355 0.166667 Be\n0.798875 0.732760 0.411344 Se\n0.201124 -0.066116 0.921988 Se\n",
"nsites": 3,
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"elements": [
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"volume": 57.76108759242984,
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{
"id": "jvasp-123645",
"created_at": "2022-09-04T14:38:52.323904Z",
"updated_at": "2022-09-04T14:38:52.323929Z",
"structure_string": "Ba1 Se2\n1.0\n3.874543 -4.826761 -0.853514\n2.242829 3.884690 -0.000000\n-1.606742 0.927653 4.048034\nBa Se\n1 2\ndirect\n0.000000 0.333336 0.166667 Ba\n0.747917 0.707290 0.457671 Se\n0.252083 -0.040626 0.875662 Se\n",
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],
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"density": 5.020790774240719,
"density_atomic": 0.030722658092481096,
"volume": 97.64780088263927,
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"formula_full": "Ba1 Se2",
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"spacegroup": 12
},
{
"id": "jvasp-120510",
"created_at": "2022-09-04T14:38:52.473308Z",
"updated_at": "2022-09-04T14:38:52.473335Z",
"structure_string": "Nb4 Cu1 Se8\n1.0\n12.912901 -0.046461 2.994247\n12.446357 3.439969 2.994247\n-0.000999 -0.000134 6.077961\nNb Cu Se\n4 1 8\ndirect\n0.373489 0.373491 0.639303 Nb\n0.873883 0.873884 0.115436 Nb\n0.626509 0.626511 0.360698 Nb\n0.126116 0.126118 0.884564 Nb\n0.000000 0.000000 0.000000 Cu\n0.941132 0.941135 0.717972 Se\n0.438401 0.438402 0.236141 Se\n0.561597 0.561599 0.763859 Se\n0.058866 0.058867 0.282029 Se\n0.690089 0.690091 0.642084 Se\n0.193150 0.193150 0.140142 Se\n0.806849 0.806852 0.859859 Se\n0.309909 0.309910 0.357916 Se\n",
"nsites": 13,
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"Se"
],
"chemical_system": "Cu-Nb-Se",
"density": 6.477131195566768,
"density_atomic": 0.04753056407738993,
"volume": 273.5082204964624,
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"formula_full": "Nb4 Cu1 Se8",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-123648",
"created_at": "2022-09-04T14:38:52.411148Z",
"updated_at": "2022-09-04T14:38:52.411167Z",
"structure_string": "Se2 Br1\n1.0\n1.917583 -3.553065 -0.046657\n2.118254 3.668922 -0.000000\n-0.034758 0.020068 5.510294\nSe Br\n2 1\ndirect\n0.719751 0.693208 0.546595 Se\n0.280246 -0.026544 0.786736 Se\n-0.000000 0.333334 0.166667 Br\n",
"nsites": 3,
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"elements": [
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"density": 4.922199122339968,
"density_atomic": 0.03739173839527144,
"volume": 80.23162679110366,
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"formula_full": "Se2 Br1",
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"spacegroup": 12
},
{
"id": "jvasp-119714",
"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.07567742689766,
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"volume": 237.2860911513576,
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"formula_full": "Er2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-119266",
"created_at": "2022-09-04T14:38:52.249777Z",
"updated_at": "2022-09-04T14:38:52.249797Z",
"structure_string": "Li2 V6 O8\n1.0\n3.694538 0.038488 -1.887553\n2.168875 7.156637 -0.330411\n-0.111133 -0.131108 5.339443\nLi V O\n2 6 8\ndirect\n-0.000023 0.000029 -0.000018 Li\n0.500024 0.499973 0.500021 Li\n0.749979 0.749981 0.249975 V\n0.689999 0.103344 0.396666 V\n0.810022 0.396672 0.103349 V\n0.250004 0.249997 0.750008 V\n0.190002 0.603348 0.896670 V\n0.310008 0.896662 0.603332 V\n0.499994 -0.000003 0.000002 O\n0.000008 0.499998 0.500011 O\n0.750007 0.249996 0.750014 O\n0.249987 0.750002 0.249996 O\n0.634793 0.634788 0.854552 O\n0.134795 0.134799 0.354575 O\n0.365220 0.365213 0.145441 O\n0.865200 0.865204 0.645415 O\n",
"nsites": 16,
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],
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"formula_full": "Li2 V6 O8",
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},
{
"id": "jvasp-119690",
"created_at": "2022-09-04T14:38:52.216749Z",
"updated_at": "2022-09-04T14:38:52.216778Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.481875 0.123466 -0.697767\n1.414856 9.776639 1.572172\n-0.003302 0.015627 5.787218\nLi Cr O\n8 4 8\ndirect\n0.807113 0.740342 0.894422 Li\n0.307127 0.990336 0.644448 Li\n0.807137 0.240341 0.394422 Li\n0.307145 0.490338 0.144446 Li\n0.192856 0.759663 0.605552 Li\n0.692868 0.009660 0.355576 Li\n0.192877 0.259665 0.105554 Li\n0.692890 0.509660 0.855580 Li\n0.500021 0.250002 0.749995 Cr\n-0.000024 0.000001 0.000002 Cr\n0.500008 0.750000 0.249990 Cr\n0.000000 0.499998 0.500012 Cr\n0.732507 0.666012 0.597517 O\n0.232521 0.916009 0.347527 O\n0.732524 0.166013 0.097522 O\n0.232540 0.416014 0.847527 O\n0.267462 0.833988 0.902476 O\n0.767483 0.083987 0.652480 O\n0.267483 0.333992 0.402472 O\n0.767492 0.583991 0.152481 O\n",
"nsites": 20,
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],
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"density": 3.3191451400431196,
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]
}