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{
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"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
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{
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"structure_string": "Li4 Cr2 Fe2 P4 O16\n1.0\n0.000000 4.670468 -0.056569\n5.843353 0.000000 0.000000\n0.000000 -0.189862 -9.918973\nLi Cr Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.490848 0.750000 0.230985 Cr\n0.509153 0.250000 0.769015 Cr\n0.989479 0.250000 0.269646 Fe\n0.010522 0.750000 0.730354 Fe\n0.576981 0.750000 0.905169 P\n0.081855 0.250000 0.593554 P\n0.918146 0.750000 0.406445 P\n0.423020 0.250000 0.094831 P\n0.715559 0.962054 0.832227 O\n0.715559 0.537945 0.832227 O\n0.220593 0.462217 0.668584 O\n0.220593 0.037783 0.668584 O\n0.753013 0.250000 0.595313 O\n0.794484 0.750000 0.550691 O\n0.205517 0.250000 0.449309 O\n0.751003 0.250000 0.094648 O\n0.779408 0.962217 0.331416 O\n0.779408 0.537783 0.331416 O\n0.284442 0.462054 0.167772 O\n0.284442 0.037946 0.167772 O\n0.248998 0.750000 0.905352 O\n0.706138 0.750000 0.050190 O\n0.246987 0.750000 0.404687 O\n0.293863 0.250000 0.949810 O\n",
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{
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"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n0.000000 5.070907 0.010006\n6.905600 0.000000 0.000000\n0.000000 -0.180423 -9.303390\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.234786 0.490233 0.211985 Na\n0.234786 0.009767 0.211985 Na\n0.765215 0.509767 0.788014 Na\n0.765215 0.990233 0.788014 Na\n0.778119 0.750000 0.369795 Tm\n0.221883 0.250000 0.630205 Tm\n0.696120 0.250000 0.415624 P\n0.303881 0.750000 0.584376 P\n0.727469 0.750000 0.079991 C\n0.272532 0.250000 0.920008 C\n0.470755 0.250000 0.829859 O\n0.194662 0.933759 0.655429 O\n0.194662 0.566241 0.655429 O\n0.776327 0.250000 0.579640 O\n0.611574 0.750000 0.592100 O\n0.388427 0.250000 0.407899 O\n0.960390 0.750000 0.143769 O\n0.805339 0.433759 0.344570 O\n0.805339 0.066241 0.344570 O\n0.529246 0.750000 0.170140 O\n0.039611 0.250000 0.856231 O\n0.307385 0.250000 0.054274 O\n0.223675 0.750000 0.420360 O\n0.692616 0.750000 0.945726 O\n",
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{
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"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
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"structure_string": "Li4 Cu2 Ni2 P4 O16\n1.0\n0.000000 4.706217 -0.030280\n5.937055 0.000000 0.000000\n0.000000 -0.206641 -10.036500\nLi Cu Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.968689 0.250000 0.277601 Cu\n0.031312 0.750001 0.722399 Cu\n0.487165 0.750001 0.222131 Ni\n0.512836 0.250000 0.777869 Ni\n0.579343 0.750001 0.907091 P\n0.079760 0.250000 0.595057 P\n0.920241 0.750001 0.404943 P\n0.420658 0.250000 0.092909 P\n0.713708 0.959971 0.836796 O\n0.713708 0.540030 0.836796 O\n0.226834 0.454902 0.667578 O\n0.226834 0.045099 0.667578 O\n0.754674 0.250000 0.598454 O\n0.802158 0.750001 0.548693 O\n0.197843 0.250000 0.451307 O\n0.747016 0.250000 0.094917 O\n0.773167 0.954902 0.332422 O\n0.773167 0.545099 0.332422 O\n0.286293 0.459971 0.163204 O\n0.286293 0.040029 0.163204 O\n0.252985 0.750001 0.905083 O\n0.708610 0.750001 0.051098 O\n0.245327 0.750001 0.401546 O\n0.291391 0.250000 0.948902 O\n",
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"structure_string": "Li8 Ga6 Si6 Br2 O24\n1.0\n8.595617 0.000000 0.000000\n-0.000000 8.595617 -0.000000\n-0.000000 0.000000 8.595617\nLi Ga Si Br O\n8 6 6 2 24\ndirect\n0.323225 0.323225 0.676775 Li\n0.176775 0.823226 0.823226 Li\n0.323225 0.676775 0.323225 Li\n0.823226 0.176775 0.823226 Li\n0.176775 0.176775 0.176775 Li\n0.676775 0.676775 0.676775 Li\n0.676775 0.323225 0.323225 Li\n0.823226 0.823226 0.176775 Li\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.645955 0.900474 0.626538 O\n0.626538 0.354045 0.099526 O\n0.873462 0.400474 0.854046 O\n0.099526 0.626538 0.354045 O\n0.354045 0.099526 0.626538 O\n0.126538 0.400474 0.145955 O\n0.626538 0.645955 0.900474 O\n0.126538 0.599526 0.854046 O\n0.373462 0.645955 0.099526 O\n0.145955 0.873462 0.599526 O\n0.873462 0.599526 0.145955 O\n0.900474 0.626538 0.645955 O\n0.145955 0.126538 0.400474 O\n0.599526 0.854046 0.126538 O\n0.354045 0.900474 0.373462 O\n0.373462 0.354045 0.900474 O\n0.645955 0.099526 0.373462 O\n0.400474 0.145955 0.126538 O\n0.854046 0.873462 0.400474 O\n0.099526 0.373462 0.645955 O\n0.400474 0.854046 0.873462 O\n0.900474 0.373462 0.354045 O\n0.599526 0.145955 0.873462 O\n0.854046 0.126538 0.599526 O\n",
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"id": "jvasp-55825",
"created_at": "2022-09-04T14:38:03.297166Z",
"updated_at": "2022-09-04T14:38:03.297186Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.6490397168382263,
"density_atomic": 0.08832894965042598,
"volume": 271.71159733001826,
"volume_molar": 6.817856188524209,
"formula_full": "Li4 Ti2 P2 C2 O14",
"formula_reduced": "Li2TiPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.971569861111111,
"spacegroup": 11
},
{
"id": "jvasp-29289",
"created_at": "2022-09-04T14:38:01.092390Z",
"updated_at": "2022-09-04T14:38:01.092405Z",
"structure_string": "Zn1 C2 S2 O6 F6\n1.0\n10.744589 0.011857 0.007101\n9.613978 4.797683 0.007101\n9.613978 2.271221 4.226035\nZn C S O F\n1 2 2 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.778316 0.778315 0.778314 C\n0.221685 0.221685 0.221685 C\n0.281547 0.281547 0.281547 S\n0.718454 0.718453 0.718452 S\n0.266373 0.019205 0.593042 O\n0.593043 0.266373 0.019204 O\n0.406958 0.733628 0.980794 O\n0.733629 0.980796 0.406956 O\n0.980796 0.406957 0.733627 O\n0.019205 0.593043 0.266372 O\n0.059980 0.773748 0.544354 F\n0.544356 0.059980 0.773747 F\n0.773749 0.544355 0.059979 F\n0.226253 0.455645 0.940020 F\n0.455646 0.940021 0.226251 F\n0.940021 0.226252 0.455644 F\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Zn",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S-Zn",
"density": 2.781676888651791,
"density_atomic": 0.0783331658688457,
"volume": 217.0217405544841,
"volume_molar": 7.687855703525316,
"formula_full": "Zn1 C2 S2 O6 F6",
"formula_reduced": "ZnC2S2(OF)6",
"formula_anonymous": "AB2C2D6E6",
"energy_above_hull": 1.967231358529412,
"spacegroup": 148
}
]
}