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{
"id": "jvasp-102704",
"created_at": "2022-09-04T14:36:46.380328Z",
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{
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"structure_string": "Ti3 P1 O2\n1.0\n1.589871 -2.753738 -0.000000\n1.589871 2.753738 0.000000\n0.000000 -0.000000 7.981887\nTi P O\n3 1 2\ndirect\n0.666667 0.333332 0.709365 Ti\n0.333332 0.666667 0.290635 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 P\n0.666667 0.333332 0.141985 O\n0.333332 0.666667 0.858016 O\n",
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{
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"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.054546 0.033023\n6.571257 0.000000 0.000000\n0.000000 -3.472624 -12.637983\nK Te Se\n8 4 12\ndirect\n0.489926 0.254713 0.374481 K\n0.510075 0.754713 0.125520 K\n0.510075 0.745287 0.625519 K\n0.489926 0.245287 0.874480 K\n0.834090 0.760488 0.451422 K\n0.165910 0.260488 0.048578 K\n0.165910 0.239512 0.548578 K\n0.834091 0.739512 0.951422 K\n0.790197 0.218084 0.666418 Te\n0.209804 0.718084 0.833582 Te\n0.209803 0.781916 0.333582 Te\n0.790197 0.281916 0.166418 Te\n0.847090 0.843386 0.704463 Se\n0.472333 0.756727 0.367849 Se\n0.527668 0.256727 0.132151 Se\n0.527668 0.243273 0.632151 Se\n0.472333 0.743273 0.867849 Se\n0.175254 0.760733 0.017810 Se\n0.824746 0.260733 0.482190 Se\n0.824746 0.239267 0.982190 Se\n0.175254 0.739267 0.517810 Se\n0.152911 0.156614 0.295537 Se\n0.847089 0.656614 0.204463 Se\n0.152911 0.343386 0.795537 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "K-Se-Te",
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"density_atomic": 0.028768331381607955,
"volume": 834.2506793891972,
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"formula_full": "K8 Te4 Se12",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-101204",
"created_at": "2022-09-04T14:36:48.135891Z",
"updated_at": "2022-09-04T14:36:48.135919Z",
"structure_string": "Cu1 Si2 P3\n1.0\n3.750869 0.000000 0.000000\n-1.875434 3.248348 0.000000\n0.000000 0.000000 9.069523\nCu Si P\n1 2 3\ndirect\n0.333334 0.666667 0.734290 Cu\n0.666667 0.333334 0.083124 Si\n0.000000 0.000000 0.432840 Si\n0.333334 0.666667 0.991852 P\n0.666667 0.333334 0.335345 P\n0.000000 0.000000 0.672548 P\n",
"nsites": 6,
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"density": 3.195300208083173,
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"formula_full": "Cu1 Si2 P3",
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"spacegroup": 156
},
{
"id": "jvasp-13340",
"created_at": "2022-09-04T14:36:55.243352Z",
"updated_at": "2022-09-04T14:36:55.243368Z",
"structure_string": "Li4 Ti2 O6\n1.0\n5.727314 0.052596 0.037191\n4.362382 7.715578 0.179744\n2.908255 3.485634 2.464715\nLi Ti O\n4 2 6\ndirect\n-0.000000 0.005652 0.991521 Li\n-0.000000 0.653447 0.019830 Li\n0.499999 0.327682 0.008477 Li\n0.499999 0.679890 0.980165 Li\n-0.000000 0.345682 0.981475 Ti\n0.499999 0.987654 0.018520 Ti\n0.261272 0.017546 0.437021 O\n0.238728 0.315788 0.562976 O\n0.738727 0.017546 0.510340 O\n0.250000 0.666668 0.499998 O\n0.761271 0.315789 0.489657 O\n0.749999 0.666668 0.499998 O\n",
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"spacegroup": 15
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{
"id": "jvasp-56984",
"created_at": "2022-09-04T14:36:43.119963Z",
"updated_at": "2022-09-04T14:36:43.119989Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.144702 -0.000029 -1.261663\n-0.727299 5.340844 -2.389039\n0.051033 0.154940 7.605963\nCa Si Br\n3 1 2\ndirect\n0.358314 0.358313 0.716613 Ca\n0.000000 0.000000 0.000000 Ca\n0.641685 0.641686 0.283386 Ca\n-0.000000 0.500000 -0.000000 Si\n0.320171 0.820139 0.640279 Br\n0.679827 0.179861 0.359721 Br\n",
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"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 71
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{
"id": "jvasp-99551",
"created_at": "2022-09-04T14:36:48.245855Z",
"updated_at": "2022-09-04T14:36:48.245882Z",
"structure_string": "Th2 Si3 Ru1\n1.0\n4.069811 -0.000584 -6.669920\n-0.314821 3.929327 -6.746293\n0.016123 0.000584 7.813509\nTh Si Ru\n2 3 1\ndirect\n0.748984 0.248985 0.500000 Th\n0.002539 0.002539 0.000000 Th\n0.584071 0.584072 0.000001 Si\n0.329892 0.829892 0.500001 Si\n0.418489 0.418489 0.000001 Si\n0.166024 0.666025 0.500000 Ru\n",
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"volume": 125.3890971185912,
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"formula_full": "Th2 Si3 Ru1",
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"spacegroup": 44
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{
"id": "jvasp-103042",
"created_at": "2022-09-04T14:36:43.049191Z",
"updated_at": "2022-09-04T14:36:43.049206Z",
"structure_string": "Te3 Mo2 Se1\n1.0\n3.508710 0.000000 0.000000\n-1.754355 3.038632 -0.000000\n0.000000 -0.000000 13.970843\nTe Mo Se\n3 2 1\ndirect\n0.333334 0.666667 0.886369 Te\n0.333334 0.666667 0.623800 Te\n0.666667 0.333333 0.371314 Te\n0.666667 0.333333 0.754930 Mo\n0.333334 0.666667 0.238972 Mo\n0.666667 0.333333 0.124615 Se\n",
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"formula_full": "Te3 Mo2 Se1",
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{
"id": "jvasp-104956",
"created_at": "2022-09-04T14:36:49.996531Z",
"updated_at": "2022-09-04T14:36:49.996549Z",
"structure_string": "In3 Sb1 Te2\n1.0\n4.412600 0.000000 0.000000\n-2.206300 3.821424 0.000000\n-0.000000 -0.000000 10.778003\nIn Sb Te\n3 1 2\ndirect\n0.000000 0.000000 0.500000 In\n0.333333 0.666666 0.155756 In\n0.666666 0.333333 0.844244 In\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666666 0.670144 Te\n0.666666 0.333333 0.329856 Te\n",
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{
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"created_at": "2022-09-04T14:36:40.334664Z",
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"structure_string": "Th2 Si3 Os1\n1.0\n4.074559 0.001704 -6.666786\n-0.322162 3.951940 -6.732493\n0.019487 -0.001704 7.813302\nTh Si Os\n2 3 1\ndirect\n0.749587 0.249586 0.500000 Th\n0.003104 0.003104 -0.000000 Th\n0.583918 0.583917 -0.000000 Si\n0.330114 0.830113 0.500001 Si\n0.417874 0.417873 -0.000000 Si\n0.165405 0.665405 0.500001 Os\n",
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{
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"created_at": "2022-09-04T14:36:42.987088Z",
"updated_at": "2022-09-04T14:36:42.987111Z",
"structure_string": "Sr1 Cu2 O3\n1.0\n3.507448 0.000000 0.000000\n0.000000 3.764634 -1.279354\n0.000000 -0.017971 6.125715\nSr Cu O\n1 2 3\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.334822 0.669646 Cu\n0.000000 0.665177 0.330356 Cu\n0.000000 0.829889 0.659781 O\n0.000000 0.170110 0.340220 O\n0.000000 0.499999 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:36:49.613372Z",
"structure_string": "Ta2 Mn1 V3\n1.0\n4.318070 -0.005555 2.385182\n1.404822 4.083165 2.385182\n-0.007797 -0.005555 4.933027\nTa Mn V\n2 1 3\ndirect\n0.625594 0.625592 0.625595 Ta\n0.374406 0.374405 0.374407 Ta\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.000000 V\n0.500000 -0.000001 0.000000 V\n-0.000000 -0.000001 0.500001 V\n",
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