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{
"id": "jvasp-90188",
"created_at": "2022-09-04T14:36:14.338242Z",
"updated_at": "2022-09-04T14:36:14.338268Z",
"structure_string": "Pt1 N4 Cl4\n1.0\n-2.996714 -2.996714 4.472690\n-2.996714 2.996714 -4.472690\n2.996714 -2.996714 -4.472690\nPt N Cl\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.540420 0.770210 0.770210 N\n0.459578 0.229790 0.229790 N\n0.000000 0.229790 0.770210 N\n0.000000 0.770210 0.229790 N\n0.000000 0.267006 0.267006 Cl\n0.000000 0.732994 0.732994 Cl\n0.499999 0.000000 0.499999 Cl\n0.499999 0.499999 0.000000 Cl\n",
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{
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"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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"formula_full": "Li8 Ni6 O4 F12",
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{
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"created_at": "2022-09-04T14:37:39.541052Z",
"updated_at": "2022-09-04T14:37:39.541076Z",
"structure_string": "K1 Ni1 I1 O6\n1.0\n2.512609 -4.351965 -0.000000\n2.512609 4.351965 -0.000000\n-0.000000 0.000000 5.996461\nK Ni I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000003 K\n0.333333 0.666667 0.500001 Ni\n0.666667 0.333333 0.499998 I\n0.374802 0.378109 0.321685 O\n0.003307 0.625199 0.321685 O\n0.621891 0.996693 0.321685 O\n0.003308 0.378111 0.678314 O\n0.621889 0.625198 0.678314 O\n0.374803 0.996692 0.678314 O\n",
"nsites": 9,
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"volume": 131.1400407018919,
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"formula_full": "K1 Ni1 I1 O6",
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"formula_anonymous": "ABCD6",
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"spacegroup": 149
},
{
"id": "jvasp-99721",
"created_at": "2022-09-04T14:36:31.216508Z",
"updated_at": "2022-09-04T14:36:31.216538Z",
"structure_string": "Na2 Tl1 Ga1 F6\n1.0\n5.463215 -0.000000 3.154189\n1.821072 5.150770 3.154189\n-0.000000 -0.000000 6.308378\nNa Tl Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.785632 0.214368 0.214368 F\n0.214368 0.214368 0.785632 F\n0.214368 0.785632 0.785632 F\n0.214368 0.785632 0.214368 F\n0.785632 0.214368 0.785632 F\n0.785632 0.785632 0.214368 F\n",
"nsites": 10,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-55805",
"created_at": "2022-09-04T14:38:34.560258Z",
"updated_at": "2022-09-04T14:38:34.560284Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.955989 0.000000 0.000000\n0.000000 6.166788 0.000000\n0.000000 0.000000 10.747710\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.014795 0.750000 0.276316 Mn\n0.985205 0.250000 0.723684 Mn\n0.485205 0.750000 0.776316 Mn\n0.514796 0.250000 0.223684 Mn\n0.570565 0.750000 0.089651 As\n0.929436 0.750000 0.589651 As\n0.429435 0.250000 0.910349 As\n0.070565 0.250000 0.410349 As\n0.282767 0.250000 0.056276 O\n0.717233 0.750000 0.943724 O\n0.274322 0.750000 0.592576 O\n0.724182 0.967626 0.164881 O\n0.725679 0.250000 0.407424 O\n0.225679 0.750000 0.092576 O\n0.224182 0.032374 0.335119 O\n0.224182 0.467626 0.335119 O\n0.775819 0.532374 0.664881 O\n0.275819 0.032374 0.835119 O\n0.775819 0.967626 0.664881 O\n0.724182 0.532374 0.164881 O\n0.217233 0.250000 0.556276 O\n0.774322 0.250000 0.907424 O\n0.275819 0.467626 0.835119 O\n0.782767 0.750000 0.443724 O\n",
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"elements": [
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],
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"volume": 328.47724685161927,
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"formula_full": "Li4 Mn4 As4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-91982",
"created_at": "2022-09-04T14:35:43.645922Z",
"updated_at": "2022-09-04T14:35:43.645957Z",
"structure_string": "Na2 Cu2 O4\n1.0\n0.760732 -2.674123 0.000000\n5.265963 2.943325 0.000000\n-0.000000 -0.000000 5.940427\nNa Cu O\n2 2 4\ndirect\n0.632223 0.264449 0.455925 Na\n0.367777 0.735550 0.955925 Na\n0.127923 0.255846 0.962299 Cu\n0.872077 0.744153 0.462299 Cu\n0.549908 0.099817 0.099054 O\n0.709862 0.419725 0.829535 O\n0.290138 0.580274 0.329535 O\n0.450091 0.900182 0.599054 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cu-Na-O",
"density": 4.060335980999415,
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"formula_full": "Na2 Cu2 O4",
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"spacegroup": 36
},
{
"id": "jvasp-74633",
"created_at": "2022-09-04T14:36:06.801089Z",
"updated_at": "2022-09-04T14:36:06.801123Z",
"structure_string": "Zr1 Sc1 Be2\n1.0\n3.139974 0.000000 0.000000\n-0.000000 3.139974 0.000000\n-0.000000 -0.000000 6.396349\nZr Sc Be\n1 1 2\ndirect\n0.499999 0.499999 0.500000 Zr\n0.499999 0.499999 0.000000 Sc\n0.000000 0.000000 0.755972 Be\n0.000000 0.000000 0.244028 Be\n",
"nsites": 4,
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},
{
"id": "jvasp-108829",
"created_at": "2022-09-04T14:38:27.215271Z",
"updated_at": "2022-09-04T14:38:27.215292Z",
"structure_string": "Li1 V2 O4\n1.0\n2.437741 -0.000048 4.565817\n-0.039563 2.899083 9.926512\n-0.039546 -0.000133 9.926395\nLi V O\n1 2 4\ndirect\n0.500012 0.500001 0.499990 Li\n0.000037 0.499994 -0.000012 V\n0.999956 0.000004 0.000019 V\n0.253017 0.500012 0.266737 O\n0.746996 0.499993 0.733270 O\n0.270084 0.000005 0.253582 O\n0.729894 0.999988 0.746420 O\n",
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"spacegroup": 10
},
{
"id": "jvasp-35544",
"created_at": "2022-09-04T14:37:31.222470Z",
"updated_at": "2022-09-04T14:37:31.222497Z",
"structure_string": "Sr4 Cu4\n1.0\n2.165706 -3.751113 0.000000\n2.165706 3.751113 -0.000000\n0.000000 0.000000 15.220692\nSr Cu\n4 4\ndirect\n0.666668 0.333334 0.380354 Sr\n0.333334 0.666668 0.619646 Sr\n0.333334 0.666668 0.880354 Sr\n0.666668 0.333334 0.119646 Sr\n0.666668 0.333334 0.750000 Cu\n0.333334 0.666668 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n",
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{
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"created_at": "2022-09-04T14:35:47.240326Z",
"updated_at": "2022-09-04T14:35:47.240357Z",
"structure_string": "Zr1 Sc1 Be2\n1.0\n4.460387 0.000000 0.000000\n0.000000 4.460387 -0.000000\n-0.000000 -0.000000 3.170090\nZr Sc Be\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
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},
{
"id": "jvasp-86520",
"created_at": "2022-09-04T14:36:09.294159Z",
"updated_at": "2022-09-04T14:36:09.294180Z",
"structure_string": "Li3 Ti4 O8\n1.0\n4.924406 0.005312 0.000000\n-0.055409 4.958581 0.000000\n0.000000 0.000000 5.699779\nLi Ti O\n3 4 8\ndirect\n-0.000000 0.500000 0.016473 Li\n0.500000 -0.000000 0.769339 Li\n0.500000 -0.000000 0.262315 Li\n0.500000 0.500000 0.755475 Ti\n0.000000 0.000000 0.515901 Ti\n0.500000 0.500000 0.276411 Ti\n0.000000 0.000000 0.015832 Ti\n0.185227 0.230126 0.772722 O\n0.185179 0.230169 0.259056 O\n0.682465 0.264472 0.015942 O\n0.814774 0.769873 0.772722 O\n0.814822 0.769830 0.259056 O\n0.671050 0.250668 0.515909 O\n0.328951 0.749331 0.515909 O\n0.317535 0.735527 0.015942 O\n",
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{
"id": "jvasp-103204",
"created_at": "2022-09-04T14:36:38.196243Z",
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"structure_string": "K1 Rb2 Au1 Br6\n1.0\n6.931496 -0.000000 4.001901\n2.310499 6.535077 4.001901\n0.000000 0.000000 8.003802\nK Rb Au Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.766768 0.233232 0.233232 Br\n0.233232 0.233232 0.766767 Br\n0.233232 0.766768 0.766767 Br\n0.233232 0.766768 0.233232 Br\n0.766768 0.233232 0.766767 Br\n0.766768 0.766768 0.233232 Br\n",
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],
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"formula_full": "K1 Rb2 Au1 Br6",
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}
]
}