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{
"id": "jvasp-119407",
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"structure_string": "Ca1 B2 H10 N2\n1.0\n5.009719 0.110219 0.296338\n3.128358 3.914436 0.296338\n0.034065 0.016847 6.305270\nCa B H N\n1 2 10 2\ndirect\n0.448141 0.551859 0.000000 Ca\n0.790020 0.865404 0.216345 B\n0.134596 0.209981 0.783655 B\n0.571960 0.693486 0.423527 H\n0.306515 0.428040 0.576474 H\n0.630778 0.060258 0.682559 H\n0.939743 0.369222 0.317442 H\n0.037052 0.807327 0.305283 H\n0.192673 0.962949 0.694718 H\n0.836361 0.469940 0.742814 H\n0.530061 0.163638 0.257187 H\n0.849511 0.857592 0.020415 H\n0.142408 0.150490 0.979585 H\n0.716369 0.616333 0.284247 N\n0.383667 0.283631 0.715754 N\n",
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"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
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{
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"structure_string": "Zn4 P6 S1 N12\n1.0\n6.718808 -0.000000 -2.375457\n-3.359403 5.818659 -2.375457\n0.000000 0.000000 7.126371\nZn P S N\n4 6 1 12\ndirect\n0.331361 0.331361 0.331361 Zn\n-0.000000 -0.000000 0.668639 Zn\n0.000000 0.668639 -0.000000 Zn\n0.668639 0.000000 -0.000000 Zn\n0.500000 0.250000 0.750000 P\n0.500001 0.750000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.750001 0.500000 0.250000 P\n0.250001 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 S\n0.449466 0.729528 -0.000000 N\n0.000000 0.449465 0.729528 N\n0.729528 0.449465 -0.000000 N\n0.000000 0.729528 0.449465 N\n0.719938 0.270472 0.270472 N\n0.270473 0.719938 0.270472 N\n0.729528 0.000000 0.449465 N\n0.280063 0.550535 0.550534 N\n0.550535 0.280063 0.550534 N\n0.270472 0.270472 0.719937 N\n0.550535 0.550535 0.280062 N\n0.449465 -0.000000 0.729528 N\n",
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{
"id": "jvasp-119085",
"created_at": "2022-09-04T14:38:34.099409Z",
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"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.818628 0.000000 0.000000\n-0.000000 4.444860 3.108816\n-0.000000 -0.002283 9.513471\nNd Ni Pt O\n4 2 2 12\ndirect\n0.427926 0.230006 0.749450 Nd\n0.572074 0.769995 0.250551 Nd\n0.927926 0.769995 0.750550 Nd\n0.072074 0.230006 0.249450 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.802052 0.257841 0.051384 O\n0.197948 0.742160 0.948616 O\n0.801083 0.861949 0.448441 O\n0.198917 0.138052 0.551559 O\n0.301083 0.138051 0.051559 O\n0.969003 0.644385 0.252434 O\n0.469003 0.355615 0.247566 O\n0.530998 0.644386 0.752434 O\n0.697949 0.257841 0.551384 O\n0.030997 0.355615 0.747566 O\n0.698917 0.861949 0.948441 O\n0.302052 0.742160 0.448616 O\n",
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{
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"created_at": "2022-09-04T14:38:31.069884Z",
"updated_at": "2022-09-04T14:38:31.069902Z",
"structure_string": "Fe4 Te4 O12 F4\n1.0\n0.000000 5.093194 0.016154\n5.051628 0.000000 0.000000\n0.000000 -3.508440 -12.469576\nFe Te O F\n4 4 12 4\ndirect\n0.110588 0.759797 0.073096 Fe\n0.889412 0.240203 0.926904 Fe\n0.889412 0.259797 0.426904 Fe\n0.110588 0.740203 0.573096 Fe\n0.319283 0.787173 0.830972 Te\n0.319283 0.712828 0.330972 Te\n0.680717 0.287173 0.669029 Te\n0.680717 0.212827 0.169029 Te\n0.063877 0.584066 0.201823 O\n0.936123 0.084066 0.298177 O\n0.867271 0.431296 0.569174 O\n0.132728 0.568705 0.430827 O\n0.550214 0.096876 0.837910 O\n0.936123 0.415935 0.798177 O\n0.449786 0.596876 0.662090 O\n0.867271 0.068704 0.069174 O\n0.063877 0.915935 0.701823 O\n0.132728 0.931296 0.930827 O\n0.550214 0.403124 0.337910 O\n0.449785 0.903124 0.162090 O\n0.247981 0.067542 0.515446 F\n0.247981 0.432458 0.015446 F\n0.752019 0.567542 0.984555 F\n0.752019 0.932459 0.484554 F\n",
"nsites": 24,
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{
"id": "jvasp-119488",
"created_at": "2022-09-04T14:38:34.082566Z",
"updated_at": "2022-09-04T14:38:34.082595Z",
"structure_string": "Rb1 Ba2 Fe2 F9\n1.0\n5.469768 -0.000091 5.501638\n2.269439 4.976747 5.501638\n-0.000142 -0.000091 7.757987\nRb Ba Fe F\n1 2 2 9\ndirect\n0.215380 0.215380 0.215380 Rb\n0.998947 0.998948 0.998947 Ba\n0.790146 0.790147 0.790146 Ba\n0.393383 0.393383 0.393383 Fe\n0.602332 0.602332 0.602332 Fe\n0.265851 0.784223 0.265851 F\n0.784222 0.265851 0.265851 F\n0.265851 0.265851 0.784222 F\n0.733910 0.209971 0.733909 F\n0.209971 0.733910 0.733909 F\n0.733910 0.733910 0.209970 F\n0.991420 0.507341 0.507340 F\n0.507341 0.507341 0.991420 F\n0.507341 0.991421 0.507340 F\n",
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{
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"created_at": "2022-09-04T14:38:40.440826Z",
"updated_at": "2022-09-04T14:38:40.440857Z",
"structure_string": "Mn1 Ni1 Sn1 Rh1\n1.0\n3.790674 0.000000 2.188547\n1.263558 3.573881 2.188547\n-0.000000 -0.000000 4.377093\nMn Ni Sn Rh\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500001 Sn\n0.750000 0.750000 0.750001 Rh\n",
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{
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"updated_at": "2022-09-04T14:38:31.086020Z",
"structure_string": "Li2 Ca1 Si1 O4\n1.0\n4.307840 -0.012569 -2.194060\n-2.686368 3.994473 -0.446270\n-0.008453 0.012569 4.834389\nLi Ca Si O\n2 1 1 4\ndirect\n0.499999 0.749999 0.250000 Li\n0.500000 0.250000 0.750000 Li\n-0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Si\n0.383935 0.334696 0.334697 O\n0.616064 0.950761 0.950761 O\n-0.000001 0.665303 0.049238 O\n0.000001 0.049239 0.665304 O\n",
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"structure_string": "Li4 Mn8 O12 F4\n1.0\n7.083596 0.014175 -3.215927\n-1.529904 5.290591 -5.494431\n0.073216 -0.014175 7.779085\nLi Mn O F\n4 8 12 4\ndirect\n0.275557 0.375140 0.900416 Li\n0.525278 0.624859 0.900416 Li\n0.978037 0.870090 0.107947 Li\n0.237857 0.129910 0.107946 Li\n0.025251 0.499999 0.525250 Mn\n0.869425 0.378715 0.005766 Mn\n0.869426 0.863659 0.490710 Mn\n0.627052 0.136342 0.005766 Mn\n0.739593 0.250266 0.489325 Mn\n0.239059 0.749733 0.489325 Mn\n0.475392 -0.000000 0.475391 Mn\n0.627052 0.621285 0.490710 Mn\n0.735547 0.500000 0.235546 O\n0.102398 0.840271 0.695118 O\n0.854848 0.592722 0.695119 O\n0.102397 0.407278 0.262125 O\n0.854848 0.159729 0.262126 O\n0.509137 0.266231 0.242905 O\n0.648154 0.911452 0.305881 O\n0.755277 -0.000000 0.755276 O\n0.648154 0.342272 0.736701 O\n0.394430 0.088548 0.736701 O\n0.394430 0.657728 0.305881 O\n0.976675 0.733769 0.242905 O\n0.011961 0.246245 0.765714 F\n0.267188 0.499999 0.767187 F\n0.519469 0.753754 0.765714 F\n0.236130 -0.000000 0.236130 F\n",
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"structure_string": "Li3 Fe4 Cu1 O8\n1.0\n5.037020 0.010726 2.849784\n1.711018 4.737521 2.849784\n-0.041277 -0.029045 5.801992\nLi Fe Cu O\n3 4 1 8\ndirect\n0.000000 0.500000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 -0.000001 Li\n0.500000 0.500001 0.499999 Fe\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.499999 Fe\n0.499999 0.000001 0.499999 Fe\n0.500000 0.500000 -0.000001 Cu\n0.248810 0.248811 0.279204 O\n0.259541 0.767599 0.732982 O\n0.767597 0.259543 0.732982 O\n0.749669 0.749669 0.265717 O\n0.250331 0.250332 0.734280 O\n0.232402 0.740459 0.267016 O\n0.740458 0.232403 0.267016 O\n0.751189 0.751191 0.720794 O\n",
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{
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"created_at": "2022-09-04T14:38:32.674893Z",
"updated_at": "2022-09-04T14:38:32.674923Z",
"structure_string": "Fe3 Pb1 S2 O14\n1.0\n5.880092 -0.047955 3.651296\n2.006902 5.527217 3.651296\n-0.069028 -0.047955 6.921176\nFe Pb S O\n3 1 2 14\ndirect\n-0.000000 -0.000000 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Pb\n0.691571 0.691570 0.691573 S\n0.308429 0.308428 0.308430 S\n0.265858 0.892414 0.265860 O\n0.107586 0.734141 0.734143 O\n0.734141 0.734141 0.107588 O\n0.734141 0.107585 0.734143 O\n0.517645 0.156244 0.156246 O\n0.156245 0.156244 0.517646 O\n0.843755 0.843755 0.482357 O\n0.482354 0.843755 0.843757 O\n0.265859 0.265858 0.892415 O\n0.843755 0.482354 0.843757 O\n0.391599 0.391599 0.391600 O\n0.608400 0.608400 0.608402 O\n0.156245 0.517645 0.156245 O\n0.892413 0.265858 0.265860 O\n",
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{
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"created_at": "2022-09-04T14:38:34.053676Z",
"updated_at": "2022-09-04T14:38:34.053705Z",
"structure_string": "Ba2 Y1 Sb3 O8\n1.0\n4.367784 0.000000 0.000000\n0.000000 4.367784 -0.000000\n0.000000 0.000000 12.080794\nBa Y Sb O\n2 1 3 8\ndirect\n0.500000 0.500000 0.835307 Ba\n0.500000 0.500000 0.164693 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.637848 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.362152 Sb\n0.500000 0.000000 0.618713 O\n0.000000 0.500000 0.618713 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.809911 O\n0.500000 0.000000 0.381286 O\n0.000000 0.500000 0.381286 O\n0.000000 0.000000 0.190088 O\n0.500000 0.000000 0.000000 O\n",
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}