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{
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"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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{
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"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n5.425472 -0.000000 3.132397\n1.808491 5.115184 3.132397\n-0.000000 -0.000000 6.264795\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761110 0.761110 0.238890 O\n0.238890 0.761110 0.238890 O\n0.761110 0.238889 0.238890 O\n0.238889 0.238889 0.761110 O\n0.761110 0.238889 0.761110 O\n0.238890 0.761110 0.761111 O\n",
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{
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"created_at": "2022-09-04T14:38:13.921714Z",
"updated_at": "2022-09-04T14:38:13.921742Z",
"structure_string": "Ca3 Ta1 Ga3 Si2 O14\n1.0\n4.081529 -7.069415 -0.000000\n4.081529 7.069415 0.000000\n0.000000 -0.000000 5.017090\nCa Ta Ga Si O\n3 1 3 2 14\ndirect\n0.576139 0.000000 0.000000 Ca\n0.423861 0.423861 0.000000 Ca\n0.000000 0.576139 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.744984 0.744984 0.500000 Ga\n0.000000 0.255016 0.500000 Ga\n0.255016 0.000000 0.500000 Ga\n0.333333 0.666667 0.448723 Si\n0.666667 0.333333 0.551276 Si\n0.677665 0.523133 0.692497 O\n0.666667 0.333333 0.229714 O\n0.333333 0.666667 0.770286 O\n0.322336 0.845469 0.307503 O\n0.154532 0.476867 0.307503 O\n0.523133 0.677665 0.307503 O\n0.083460 0.857878 0.764243 O\n0.857878 0.083460 0.235757 O\n0.225582 0.142122 0.235757 O\n0.845469 0.322336 0.692497 O\n0.142122 0.225582 0.764243 O\n0.774418 0.916540 0.764243 O\n0.916540 0.774418 0.235757 O\n0.476867 0.154532 0.692497 O\n",
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{
"id": "jvasp-44612",
"created_at": "2022-09-04T14:38:30.019903Z",
"updated_at": "2022-09-04T14:38:30.019932Z",
"structure_string": "Li6 Fe2 Si2 C2 O14\n1.0\n0.000000 4.941210 0.025707\n6.359260 0.000000 0.000000\n0.000000 -0.512360 -8.437657\nLi Fe Si C O\n6 2 2 2 14\ndirect\n0.234246 0.750000 0.112055 Li\n0.758554 0.984669 0.265062 Li\n0.758554 0.515331 0.265062 Li\n0.241446 0.484669 0.734938 Li\n0.241446 0.015331 0.734938 Li\n0.765754 0.250000 0.887945 Li\n0.208667 0.250000 0.346791 Fe\n0.791333 0.750000 0.653209 Fe\n0.718225 0.250000 0.580719 Si\n0.281775 0.750000 0.419281 Si\n0.281644 0.250000 0.033899 C\n0.718356 0.750000 0.966101 C\n0.538604 0.750000 0.845896 O\n0.823899 0.052440 0.693772 O\n0.823899 0.447560 0.693772 O\n0.380879 0.250000 0.558993 O\n0.175823 0.750000 0.598466 O\n0.824177 0.250000 0.401534 O\n0.636558 0.750000 0.109044 O\n0.176101 0.552440 0.306228 O\n0.176101 0.947560 0.306228 O\n0.461396 0.250000 0.154104 O\n0.029041 0.250000 0.061401 O\n0.970959 0.750000 0.938599 O\n0.619121 0.750000 0.441007 O\n0.363442 0.250000 0.890956 O\n",
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{
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"updated_at": "2022-09-04T14:38:06.501531Z",
"structure_string": "Ba2 Cu1 C1 N2 O2\n1.0\n3.945509 0.000000 0.000000\n0.000000 3.945509 0.000000\n-0.000000 0.000000 8.496836\nBa Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.724463 Ba\n0.500000 0.500000 0.275537 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.853835 N\n0.000000 0.000000 0.146166 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
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"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
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{
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"structure_string": "Li4 Cr3 Co3 Ni2 O16\n1.0\n5.637329 -0.018828 -0.064784\n-2.789239 -4.899075 0.064317\n0.105433 0.062074 -9.283759\nLi Cr Co Ni O\n4 3 3 2 16\ndirect\n0.330680 0.669300 0.891559 Li\n0.008782 0.991193 0.996490 Li\n0.012295 0.987665 0.495868 Li\n0.658863 0.341127 0.398108 Li\n0.166121 0.347346 0.210755 Cr\n0.652638 0.833870 0.210755 Cr\n0.833644 0.166330 0.707021 Cr\n0.345894 0.165528 0.715080 Co\n0.834444 0.654080 0.715079 Co\n0.170192 0.829796 0.212282 Co\n0.331870 0.668108 0.490650 Ni\n0.665380 0.334602 0.984717 Ni\n0.835592 0.164393 0.103203 O\n0.328840 0.167819 0.103340 O\n0.669919 0.330053 0.602707 O\n0.959018 0.477578 0.841075 O\n0.522401 0.040959 0.841076 O\n0.167338 0.832633 0.604313 O\n0.474941 0.970064 0.337010 O\n0.474007 0.525985 0.341189 O\n0.678292 0.836023 0.607501 O\n0.003593 0.996384 0.809984 O\n-0.004200 0.004191 0.308112 O\n0.333537 0.666445 0.096439 O\n0.519586 0.480389 0.835658 O\n0.163943 0.321669 0.607502 O\n0.029931 0.525054 0.337014 O\n0.832163 0.671143 0.103340 O\n",
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"structure_string": "Ba1 Y1 Cu1 Sn1 O5\n1.0\n3.984690 0.000000 0.000000\n0.000000 3.984690 0.000000\n0.000000 0.000000 8.405146\nBa Y Cu Sn O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.032630 Ba\n0.000000 0.000000 0.442637 Y\n0.499999 0.499999 0.277921 Cu\n0.499999 0.499999 0.700004 Sn\n0.000000 0.499999 0.618246 O\n0.499999 0.000000 0.618246 O\n0.000000 0.499999 0.279622 O\n0.499999 0.000000 0.279622 O\n0.499999 0.499999 0.938989 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.573396Z",
"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
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],
"chemical_system": "B-Li-Mn-O-P",
"density": 2.7965384097604113,
"density_atomic": 0.09078761200400695,
"volume": 264.3532467727067,
"volume_molar": 6.633218593451065,
"formula_full": "Li4 Mn2 B2 P2 O14",
"formula_reduced": "Li2MnBPO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.8578999853927205,
"spacegroup": 11
}
]
}