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{
"id": "jvasp-33819",
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"structure_string": "Dy2 Br6\n1.0\n9.577890 -0.000246 0.000000\n-4.789160 8.294886 -0.000010\n-0.000000 -0.000004 3.741623\nDy Br\n2 6\ndirect\n0.333337 0.666671 0.750006 Dy\n0.666665 0.333330 0.249994 Dy\n0.206400 0.412800 0.249997 Br\n0.587208 0.793603 0.249997 Br\n0.206399 0.793601 0.249997 Br\n0.793600 0.587200 0.750003 Br\n0.412792 0.206398 0.750003 Br\n0.793602 0.206399 0.750003 Br\n",
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{
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"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
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{
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"updated_at": "2022-09-04T14:35:57.721929Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.786764 0.000000 0.000000\n0.000000 6.143348 0.000000\n0.000000 0.000000 10.106805\nLi Cu P O\n4 4 4 16\ndirect\n0.554595 0.250000 0.218276 Li\n0.054595 0.750000 0.281724 Li\n0.945404 0.250000 0.718276 Li\n0.445404 0.750000 0.781724 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.394551 0.250000 0.901561 P\n0.894550 0.750000 0.598440 P\n0.105449 0.250000 0.401561 P\n0.605449 0.750000 0.098439 P\n0.256112 0.041135 0.842824 O\n0.256112 0.458865 0.842824 O\n0.756112 0.541135 0.657176 O\n0.756112 0.958865 0.657176 O\n0.210376 0.750000 0.605722 O\n0.228510 0.250000 0.549634 O\n0.771489 0.750000 0.450367 O\n0.289624 0.750000 0.105722 O\n0.243887 0.041135 0.342824 O\n0.243887 0.458865 0.342824 O\n0.743887 0.541135 0.157176 O\n0.743887 0.958865 0.157176 O\n0.710375 0.250000 0.894279 O\n0.271489 0.250000 0.049634 O\n0.789624 0.250000 0.394279 O\n0.728510 0.750000 0.950367 O\n",
"nsites": 28,
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{
"id": "jvasp-45941",
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"updated_at": "2022-09-04T14:38:00.833537Z",
"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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{
"id": "jvasp-34672",
"created_at": "2022-09-04T14:38:08.532358Z",
"updated_at": "2022-09-04T14:38:08.532385Z",
"structure_string": "Ca4 Bi2 As2 O12\n1.0\n5.614676 0.000000 0.000000\n0.000000 7.117716 -2.100274\n-0.000000 0.051908 7.420939\nCa Bi As O\n4 2 2 12\ndirect\n0.763387 0.698224 0.907919 Ca\n0.763387 0.092082 0.301777 Ca\n0.263387 0.907919 0.698224 Ca\n0.263387 0.301777 0.092082 Ca\n0.251696 0.407346 0.592655 Bi\n0.751697 0.592655 0.407346 Bi\n0.803655 0.182281 0.817720 As\n0.303655 0.817720 0.182281 As\n0.423910 0.597815 0.086900 O\n0.423348 0.952769 0.047232 O\n0.011608 0.658334 0.650802 O\n0.497492 0.188826 0.811174 O\n0.011608 0.349199 0.341666 O\n0.923910 0.402186 0.913101 O\n0.511608 0.341666 0.349199 O\n0.423910 0.913101 0.402186 O\n0.923349 0.047232 0.952769 O\n0.511608 0.650802 0.658334 O\n0.997493 0.811175 0.188827 O\n0.923910 0.086900 0.597815 O\n",
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{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
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{
"id": "jvasp-112782",
"created_at": "2022-09-04T14:38:42.456118Z",
"updated_at": "2022-09-04T14:38:42.456146Z",
"structure_string": "Mn4 As4 O16\n1.0\n4.929864 0.000002 -0.000006\n-0.000003 5.936144 -0.000176\n0.000016 -0.000299 10.153648\nMn As O\n4 4 16\ndirect\n0.564447 0.249989 0.772907 Mn\n0.064447 0.750010 0.727092 Mn\n0.935554 0.249992 0.272907 Mn\n0.435555 0.750007 0.227092 Mn\n0.402177 0.250011 0.089744 As\n0.097820 0.250020 0.589745 As\n0.902175 0.749988 0.410255 As\n0.597820 0.749978 0.910255 As\n0.736565 0.530240 0.328319 O\n0.763431 0.530225 0.828321 O\n0.263432 0.469774 0.671679 O\n0.236566 0.469758 0.171680 O\n0.263461 0.030313 0.671692 O\n0.236545 0.030300 0.171689 O\n0.253422 0.750006 0.888728 O\n0.661944 0.750002 0.075867 O\n0.753421 0.249992 0.611272 O\n0.746581 0.249991 0.111271 O\n0.736544 0.969700 0.328310 O\n0.838057 0.750007 0.575867 O\n0.338057 0.249991 0.924132 O\n0.161944 0.249997 0.424132 O\n0.246581 0.750008 0.388727 O\n0.763461 0.969686 0.828307 O\n",
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{
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"created_at": "2022-09-04T14:36:57.577538Z",
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"structure_string": "Rb2 Hg1 As1 Cl6\n1.0\n6.486464 -0.000000 3.744962\n2.162155 6.115497 3.744962\n-0.000000 -0.000000 7.489924\nRb Hg As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.763054 0.236945 0.236945 Cl\n0.236945 0.236945 0.763054 Cl\n0.236944 0.763055 0.763054 Cl\n0.236944 0.763055 0.236945 Cl\n0.763054 0.236945 0.763054 Cl\n0.763054 0.763055 0.236945 Cl\n",
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{
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"created_at": "2022-09-04T14:35:57.484575Z",
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"structure_string": "Ca4 V8 O16\n1.0\n2.976161 -0.000000 0.000000\n0.000000 9.270674 0.000000\n0.000000 0.000000 10.767541\nCa V O\n4 8 16\ndirect\n0.250000 0.242060 0.345147 Ca\n0.250000 0.742060 0.154853 Ca\n0.750000 0.257940 0.845147 Ca\n0.750000 0.757940 0.654853 Ca\n0.250000 0.583438 0.894667 V\n0.750000 0.416562 0.105333 V\n0.750000 0.936403 0.886485 V\n0.750000 0.916562 0.394667 V\n0.250000 0.563596 0.386485 V\n0.750000 0.436404 0.613515 V\n0.250000 0.063596 0.113515 V\n0.250000 0.083438 0.605333 V\n0.750000 0.523747 0.783385 O\n0.250000 0.083038 0.926906 O\n0.750000 0.916961 0.073094 O\n0.250000 0.976252 0.283385 O\n0.750000 0.023747 0.716615 O\n0.250000 0.476253 0.216615 O\n0.250000 0.883205 0.523566 O\n0.250000 0.293224 0.664503 O\n0.250000 0.383205 0.976434 O\n0.750000 0.616795 0.023566 O\n0.250000 0.793224 0.835497 O\n0.750000 0.206776 0.164503 O\n0.750000 0.416962 0.426906 O\n0.750000 0.706776 0.335497 O\n0.750000 0.116795 0.476434 O\n0.250000 0.583038 0.573094 O\n",
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{
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"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
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"spacegroup": 12
},
{
"id": "jvasp-112405",
"created_at": "2022-09-04T14:38:39.955466Z",
"updated_at": "2022-09-04T14:38:39.955486Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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"volume_molar": 6.389533008074617,
"formula_full": "Li4 Mn8 O12 F4",
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{
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"created_at": "2022-09-04T14:36:47.825440Z",
"updated_at": "2022-09-04T14:36:47.825463Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.401680 0.000000 -0.000000\n-1.700840 2.945929 -0.000000\n-0.000000 -0.000000 29.644711\nTe Mo W Se\n2 1 2 4\ndirect\n0.333113 0.666228 0.410275 Te\n0.333113 0.666228 0.283690 Te\n0.666449 0.332898 0.346982 Mo\n0.333432 0.666863 0.113405 W\n0.333432 0.666863 0.580560 W\n0.666761 0.333523 0.057602 Se\n0.666770 0.333539 0.524658 Se\n0.666770 0.333539 0.169307 Se\n0.666761 0.333523 0.636362 Se\n",
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],
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"formula_full": "Te2 Mo1 W2 Se4",
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}
]
}