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{
"id": "jvasp-103358",
"created_at": "2022-09-04T14:37:12.725262Z",
"updated_at": "2022-09-04T14:37:12.725282Z",
"structure_string": "Pb4 Br2 O2 F2\n1.0\n7.084853 0.032862 0.000000\n-4.690223 5.310181 -0.000000\n-0.000000 -0.000000 5.860352\nPb Br O F\n4 2 2 2\ndirect\n0.399671 0.600329 0.221049 Pb\n0.600329 0.399671 0.778950 Pb\n0.100329 0.899671 0.221049 Pb\n0.899670 0.100329 0.778950 Pb\n0.750000 0.250000 0.233882 Br\n0.250000 0.750000 0.766118 Br\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.750000 0.500000 F\n",
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{
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"structure_string": "Fe2 Se2\n1.0\n-2.429005 -2.639199 -0.000000\n-2.429005 2.639199 0.000000\n0.000000 -0.000000 -6.351552\nFe Se\n2 2\ndirect\n0.500001 0.500001 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250001 0.750001 0.301208 Se\n0.750001 0.250001 0.698792 Se\n",
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{
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"created_at": "2022-09-04T14:37:49.994023Z",
"updated_at": "2022-09-04T14:37:49.994050Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
"nsites": 22,
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"elements": [
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"density": 2.5389997412517897,
"density_atomic": 0.035880211365422285,
"volume": 613.1513489689577,
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"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 67
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{
"id": "jvasp-21474",
"created_at": "2022-09-04T14:37:52.038134Z",
"updated_at": "2022-09-04T14:37:52.038171Z",
"structure_string": "Zr2 Pb2 F12\n1.0\n5.348324 0.000000 -0.000000\n0.000000 6.314205 -2.519373\n-0.000000 -0.009522 6.798260\nZr Pb F\n2 2 12\ndirect\n0.000000 0.750000 0.750000 Zr\n0.000000 0.250000 0.250000 Zr\n0.463159 0.750000 0.250000 Pb\n0.536840 0.250000 0.750000 Pb\n0.743089 0.440849 0.184228 F\n0.743089 0.059151 0.315772 F\n0.256910 0.184228 0.440849 F\n0.256910 0.315771 0.059151 F\n0.838074 0.429468 0.570532 F\n0.838074 0.070532 0.929468 F\n0.161925 0.570532 0.429468 F\n0.161925 0.929467 0.070532 F\n0.743089 0.684228 0.940850 F\n0.743089 0.815771 0.559151 F\n0.256910 0.940849 0.684229 F\n0.256910 0.559151 0.815772 F\n",
"nsites": 16,
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"elements": [
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"density": 5.969274570105444,
"density_atomic": 0.06973143524596973,
"volume": 229.45175219127233,
"volume_molar": 8.636192183278004,
"formula_full": "Zr2 Pb2 F12",
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{
"id": "jvasp-109105",
"created_at": "2022-09-04T14:37:59.526633Z",
"updated_at": "2022-09-04T14:37:59.526655Z",
"structure_string": "Pb4 I2 O2 F2\n1.0\n7.395029 0.029253 0.000000\n-5.011032 5.438462 0.000000\n0.000000 -0.000000 5.975863\nPb I O F\n4 2 2 2\ndirect\n0.406594 0.593406 0.220583 Pb\n0.593406 0.406593 0.779416 Pb\n0.093406 0.906593 0.220583 Pb\n0.906594 0.093406 0.779416 Pb\n0.750000 0.249999 0.244651 I\n0.250000 0.750000 0.755348 I\n0.250000 0.250000 -0.000000 O\n0.750000 0.749999 -0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.749999 0.500000 F\n",
"nsites": 10,
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"elements": [
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"density": 7.9347408279132665,
"density_atomic": 0.041457520123075055,
"volume": 241.2107615292225,
"volume_molar": 14.526051587557708,
"formula_full": "Pb4 I2 O2 F2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 67
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{
"id": "jvasp-36790",
"created_at": "2022-09-04T14:38:00.444747Z",
"updated_at": "2022-09-04T14:38:00.444775Z",
"structure_string": "Ca2 Ag2 O4\n1.0\n0.000000 -0.000000 3.422163\n5.730438 -0.011749 -0.000000\n-1.599564 5.502676 0.000000\nCa Ag O\n2 2 4\ndirect\n0.000000 0.500001 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.134973 0.250001 0.750000 O\n0.500000 0.250000 0.250000 O\n0.500000 0.750001 0.750000 O\n0.865026 0.750000 0.250000 O\n",
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"density_atomic": 0.0741799350532983,
"volume": 107.84587495597022,
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"formula_full": "Ca2 Ag2 O4",
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"spacegroup": 67
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{
"id": "jvasp-33719",
"created_at": "2022-09-04T14:38:00.979688Z",
"updated_at": "2022-09-04T14:38:00.979732Z",
"structure_string": "P2 H12 N2 O4\n1.0\n3.711080 5.786280 0.000000\n-3.711080 5.786280 0.000000\n0.000000 -0.000000 3.891292\nP H N O\n2 12 2 4\ndirect\n0.250000 0.250000 0.065846 P\n0.750000 0.750000 0.934153 P\n0.780274 0.115242 0.345581 H\n0.884758 0.219726 0.654418 H\n0.615242 0.280274 0.654418 H\n0.719726 0.384758 0.345581 H\n0.400395 0.099605 0.291298 H\n0.900395 0.599605 0.708702 H\n0.099605 0.400395 0.291298 H\n0.280274 0.615242 0.654418 H\n0.384758 0.719726 0.345581 H\n0.219726 0.884758 0.654418 H\n0.115242 0.780274 0.345581 H\n0.599605 0.900395 0.708702 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.363505 0.363505 0.867960 O\n0.136494 0.136494 0.867960 O\n0.863505 0.863505 0.132040 O\n0.636494 0.636494 0.132040 O\n",
"nsites": 20,
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"density_atomic": 0.11967582134461695,
"volume": 167.1181344342585,
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"formula_full": "P2 H12 N2 O4",
"formula_reduced": "PH6NO2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 67
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{
"id": "jvasp-12493",
"created_at": "2022-09-04T14:38:03.233246Z",
"updated_at": "2022-09-04T14:38:03.233261Z",
"structure_string": "Pb4 Cl2 O2 F2\n1.0\n5.261376 -0.000000 -2.399962\n0.000000 5.796715 -0.000000\n-0.015164 0.000000 6.933930\nPb Cl O F\n4 2 2 2\ndirect\n0.895888 0.221195 0.291774 Pb\n0.104114 0.778804 0.708227 Pb\n0.604114 0.221195 0.708227 Pb\n0.395888 0.778804 0.291773 Pb\n0.750001 0.779527 0.000000 Cl\n0.250000 0.220473 0.000000 Cl\n0.750001 0.000000 0.500001 O\n0.250001 0.000000 0.500000 O\n0.250001 0.500000 0.500000 F\n0.750001 0.500000 0.500001 F\n",
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"elements": [
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"density_atomic": 0.047333945942483656,
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"formula_full": "Pb4 Cl2 O2 F2",
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{
"id": "jvasp-31813",
"created_at": "2022-09-04T14:38:07.577192Z",
"updated_at": "2022-09-04T14:38:07.577219Z",
"structure_string": "V2 P2 Cl18\n1.0\n5.952843 0.000000 -0.000000\n-0.000000 9.587691 -3.194388\n0.000000 -0.049626 10.105714\nV P Cl\n2 2 18\ndirect\n0.619698 0.031139 0.468861 V\n0.380301 0.531139 0.968860 V\n0.000000 0.031133 0.968866 P\n0.000000 0.531134 0.468866 P\n0.805750 0.557759 0.632787 Cl\n0.805750 0.867212 0.942240 Cl\n0.194249 0.057759 0.132788 Cl\n0.194297 0.004529 0.804970 Cl\n0.805703 0.195029 0.995470 Cl\n0.805703 0.504529 0.304970 Cl\n0.194297 0.695029 0.495470 Cl\n0.366471 0.389405 0.110594 Cl\n0.633529 0.889405 0.610594 Cl\n0.366510 0.672873 0.827126 Cl\n0.251488 0.031132 0.468868 Cl\n0.748511 0.531132 0.968867 Cl\n0.232816 0.360210 0.797925 Cl\n0.767183 0.202074 0.639789 Cl\n0.767183 0.860211 0.297925 Cl\n0.232816 0.702074 0.139789 Cl\n0.194249 0.367212 0.442241 Cl\n0.633490 0.172873 0.327127 Cl\n",
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{
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"created_at": "2022-09-04T14:38:17.316112Z",
"updated_at": "2022-09-04T14:38:17.316122Z",
"structure_string": "K4 Na2 Fe2 O6\n1.0\n6.303675 0.000000 -0.000000\n-3.151837 5.466502 0.000000\n0.000000 0.000000 6.690956\nK Na Fe O\n4 2 2 6\ndirect\n0.250000 0.000000 0.661571 K\n0.749999 0.000000 0.338429 K\n0.749999 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.250000 0.500000 0.500000 Na\n0.749999 0.500000 0.500000 Na\n0.250000 0.000000 0.168254 Fe\n0.749999 0.000000 0.831747 Fe\n0.894930 0.289860 0.685051 O\n0.500000 0.000000 0.000000 O\n0.605068 0.710139 0.685051 O\n0.105069 0.710139 0.314950 O\n0.000000 0.000000 0.000000 O\n0.394930 0.289860 0.314950 O\n",
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{
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"created_at": "2022-09-04T14:38:18.331662Z",
"updated_at": "2022-09-04T14:38:18.331686Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n6.312846 0.012595 -0.000000\n0.012595 6.312846 0.000000\n-0.000000 0.000000 4.509282\nLi V Si O\n2 2 2 10\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.250000 0.250000 0.107215 V\n0.750000 0.750000 0.892784 V\n0.250000 0.750000 0.000000 Si\n0.750000 0.250000 0.000000 Si\n0.039217 0.744489 0.785674 O\n0.250000 0.250000 0.746452 O\n0.244488 0.539218 0.214325 O\n0.255511 0.960782 0.214325 O\n0.460782 0.755512 0.785674 O\n0.539218 0.244488 0.214325 O\n0.744489 0.039217 0.785674 O\n0.755512 0.460782 0.785674 O\n0.750000 0.750000 0.253547 O\n0.960782 0.255511 0.214325 O\n",
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"volume": 179.70330195568872,
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"formula_full": "Li2 V2 Si2 O10",
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{
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"created_at": "2022-09-04T14:38:29.860881Z",
"updated_at": "2022-09-04T14:38:29.860905Z",
"structure_string": "Mg2 Cu2 O4\n1.0\n-0.000000 0.000000 3.042809\n5.148928 -0.019047 -0.000000\n-1.558476 4.907441 0.000000\nMg Cu O\n2 2 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.084319 0.249999 0.750000 O\n0.915681 0.750000 0.250000 O\n0.500000 0.250000 0.250000 O\n0.500000 0.750000 0.749999 O\n",
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"volume": 76.79555788427422,
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"formula_full": "Mg2 Cu2 O4",
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]
}