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{
"id": "jvasp-102203",
"created_at": "2022-09-04T14:36:33.259828Z",
"updated_at": "2022-09-04T14:36:33.259846Z",
"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n4.113090 -0.004160 -6.916930\n-0.314299 4.101066 -6.916930\n0.003858 0.004160 8.047447\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Cu\n0.637885 0.637885 0.000001 Te\n0.362115 0.362116 0.000000 Te\n",
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{
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"structure_string": "Pb2 C2 Cl2 O4\n1.0\n4.172651 -0.009439 0.282658\n0.022388 4.172627 0.282582\n0.025049 0.024687 9.445239\nPb C Cl O\n2 2 2 4\ndirect\n0.780772 0.780786 0.777339 Pb\n0.219228 0.219215 0.222661 Pb\n0.631814 0.368185 0.500001 C\n0.368187 0.631814 0.499999 C\n0.729496 0.729490 0.114440 Cl\n0.270505 0.270511 0.885560 Cl\n0.328024 0.789749 0.609491 O\n0.210251 0.671980 0.390510 O\n0.789749 0.328021 0.609490 O\n0.671976 0.210252 0.390510 O\n",
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{
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"created_at": "2022-09-04T14:36:16.361478Z",
"updated_at": "2022-09-04T14:36:16.361503Z",
"structure_string": "La2 C2 N4 F2\n1.0\n3.871525 0.000000 0.000000\n-1.935763 4.383485 -0.000000\n0.000000 -0.000000 7.818849\nLa C N F\n2 2 4 2\ndirect\n0.777783 0.555563 0.250000 La\n0.222220 0.444439 0.750000 La\n0.500001 0.000000 0.500000 C\n0.500001 0.000000 0.000000 C\n0.367885 0.735768 0.052180 N\n0.632118 0.264233 0.552180 N\n0.367885 0.735768 0.447820 N\n0.632118 0.264233 0.947820 N\n0.919006 0.838009 0.750000 F\n0.080996 0.161992 0.250000 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "C-F-La-N",
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"density_atomic": 0.07536254934364901,
"volume": 132.69190184106643,
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"formula_full": "La2 C2 N4 F2",
"formula_reduced": "LaCN2F",
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"spacegroup": 63
},
{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
"nsites": 20,
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"elements": [
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"chemical_system": "F-Li-Mn-O",
"density": 3.627968804563651,
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"volume": 212.1466772919938,
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"formula_full": "Li4 Mn4 O4 F8",
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"spacegroup": 34
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{
"id": "jvasp-99996",
"created_at": "2022-09-04T14:36:20.614429Z",
"updated_at": "2022-09-04T14:36:20.614451Z",
"structure_string": "Eu1 Co2 Si1 Ge1\n1.0\n3.682979 -0.040354 -4.383720\n-0.519503 3.646378 -4.383720\n0.035401 0.040354 5.725389\nEu Co Si Ge\n1 2 1 1\ndirect\n0.998564 0.998564 0.000002 Eu\n0.754664 0.254664 0.500001 Co\n0.254664 0.754664 0.500001 Co\n0.365914 0.365914 0.000001 Si\n0.626198 0.626198 0.000001 Ge\n",
"nsites": 5,
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{
"id": "jvasp-88807",
"created_at": "2022-09-04T14:36:20.722688Z",
"updated_at": "2022-09-04T14:36:20.722711Z",
"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.974272 -0.164376 -2.997126\n-3.349974 4.742994 0.187714\n-0.115975 0.164262 5.806319\nSr Ta N O\n2 2 2 4\ndirect\n0.499990 0.255515 0.755492 Sr\n0.500022 0.755513 0.255519 Sr\n-0.000007 0.017005 0.017010 Ta\n-0.000002 0.517007 0.517015 Ta\n-0.000015 0.240416 0.240399 N\n0.000014 0.740415 0.740427 N\n0.102463 0.294751 0.794755 O\n0.499994 0.794750 0.692298 O\n0.897532 0.692304 0.192304 O\n0.500000 0.192317 0.294770 O\n",
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"volume": 133.64168228893328,
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"formula_full": "Sr2 Ta2 N2 O4",
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"spacegroup": 108
},
{
"id": "jvasp-99620",
"created_at": "2022-09-04T14:36:33.696518Z",
"updated_at": "2022-09-04T14:36:33.696536Z",
"structure_string": "K1 Nb1 O2 F1\n1.0\n4.038335 -0.000000 0.000000\n0.000000 4.038335 0.000000\n-0.000000 0.000000 4.307856\nK Nb O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.499999 0.500000 Nb\n0.499999 0.000000 0.500000 O\n-0.000000 0.499999 0.500000 O\n0.499999 0.499999 -0.000000 F\n",
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"density": 4.325524665166363,
"density_atomic": 0.07117117580428718,
"volume": 70.2531599836069,
"volume_molar": 8.461488365121602,
"formula_full": "K1 Nb1 O2 F1",
"formula_reduced": "KNbO2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 123
},
{
"id": "jvasp-85433",
"created_at": "2022-09-04T14:36:13.286627Z",
"updated_at": "2022-09-04T14:36:13.286642Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n4.882089 0.005126 -0.079328\n-2.416750 2.360003 -0.577545\n-0.200656 1.200620 12.773355\nCa Fe Cl O\n2 2 2 4\ndirect\n0.421017 0.743962 0.827665 Ca\n0.742622 0.425069 0.471188 Ca\n0.142329 0.248780 0.270603 Fe\n0.009186 0.811384 0.004097 Fe\n0.636014 0.250953 0.257877 Cl\n0.328780 0.075048 0.643512 Cl\n0.072450 0.149993 0.130707 O\n0.506953 0.153756 -0.000420 O\n-0.063472 -0.217090 0.858693 O\n0.217275 0.383038 0.420541 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 150.90808058594877,
"volume_molar": 9.087897031100068,
"formula_full": "Ca2 Fe2 Cl2 O4",
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"spacegroup": 8
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{
"id": "jvasp-12018",
"created_at": "2022-09-04T14:37:11.388883Z",
"updated_at": "2022-09-04T14:37:11.388904Z",
"structure_string": "Sr2 Sb2 Se4 F2\n1.0\n4.121697 0.000000 -0.000000\n-0.000000 4.121697 -0.000000\n-0.000000 0.000000 14.413476\nSr Sb Se F\n2 2 4 2\ndirect\n0.250000 0.250000 0.599433 Sr\n0.750001 0.750001 0.400567 Sr\n0.250000 0.250000 0.131813 Sb\n0.750001 0.750001 0.868188 Sb\n0.750001 0.750001 0.690537 Se\n0.750001 0.750001 0.108126 Se\n0.250000 0.250000 0.891875 Se\n0.250000 0.250000 0.309463 Se\n0.750001 0.250000 0.500000 F\n0.250000 0.750001 0.500000 F\n",
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"formula_full": "Sr2 Sb2 Se4 F2",
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},
{
"id": "jvasp-9983",
"created_at": "2022-09-04T14:37:18.884971Z",
"updated_at": "2022-09-04T14:37:18.885006Z",
"structure_string": "K2 S2 O4 F2\n1.0\n0.000000 4.655061 -0.085857\n5.613280 0.000000 0.000000\n0.000000 -2.101768 -6.434653\nK S O F\n2 2 4 2\ndirect\n0.841415 0.750000 0.716903 K\n0.158584 0.250000 0.283097 K\n0.604585 0.750000 0.180355 S\n0.395414 0.250000 0.819645 S\n0.671449 0.533339 0.307913 O\n0.328550 0.033339 0.692087 O\n0.328550 0.466661 0.692087 O\n0.671449 0.966661 0.307913 O\n0.816095 0.250000 0.875666 F\n0.183904 0.750000 0.124334 F\n",
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"volume": 169.15144241590522,
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"formula_full": "K2 S2 O4 F2",
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"spacegroup": 11
},
{
"id": "jvasp-102601",
"created_at": "2022-09-04T14:37:08.994676Z",
"updated_at": "2022-09-04T14:37:08.994694Z",
"structure_string": "Tb2 Fe4 Si2 C2\n1.0\n5.551297 -0.009005 0.000000\n-4.272484 3.544412 0.000000\n-0.000000 -0.000000 6.720423\nTb Fe Si C\n2 4 2 2\ndirect\n0.551452 0.448549 0.250000 Tb\n0.448550 0.551451 0.750000 Tb\n0.834895 0.165107 0.062556 Fe\n0.165107 0.834893 0.937443 Fe\n0.165107 0.834893 0.562556 Fe\n0.834895 0.165107 0.437443 Fe\n0.271047 0.728954 0.250000 Si\n0.728955 0.271047 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Tb2 Fe4 Si2 C2",
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{
"id": "jvasp-50864",
"created_at": "2022-09-04T14:37:18.439018Z",
"updated_at": "2022-09-04T14:37:18.439034Z",
"structure_string": "K1 Li1 Mn1 S2\n1.0\n0.000000 4.026698 -0.000000\n2.013349 -2.013349 6.546865\n4.026698 0.000000 0.000000\nK Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.500000 0.250000 Li\n0.750000 0.500000 0.750001 Mn\n0.646859 0.293718 0.353141 S\n0.353141 0.706281 0.646860 S\n",
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}