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{
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"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "B4 H20 C4 S4 N8\n1.0\n9.098947 0.000000 0.000000\n0.000000 6.547418 -0.000000\n0.000000 0.000000 7.123603\nB H C S N\n4 20 4 4 8\ndirect\n0.733742 0.250000 0.819539 B\n0.233742 0.250000 0.680460 B\n0.266258 0.750000 0.180461 B\n0.766258 0.750000 0.319539 B\n0.158837 0.403955 0.675076 H\n0.658837 0.096045 0.824923 H\n0.841163 0.903955 0.324924 H\n0.341163 0.596045 0.175076 H\n0.341163 0.903955 0.175076 H\n0.158837 0.096045 0.675076 H\n0.658837 0.403955 0.824923 H\n0.390757 0.377317 0.882858 H\n0.890757 0.122683 0.617141 H\n0.841163 0.596045 0.324924 H\n0.109243 0.622683 0.382858 H\n0.609243 0.622683 0.117142 H\n0.109243 0.877317 0.382858 H\n0.390757 0.122683 0.882858 H\n0.890757 0.377317 0.617141 H\n0.745218 0.750000 0.011501 H\n0.245218 0.750000 0.488499 H\n0.254783 0.250000 0.988498 H\n0.754783 0.250000 0.511501 H\n0.609243 0.877317 0.117142 H\n0.558349 0.750000 0.587914 C\n0.058349 0.750000 0.912086 C\n0.941652 0.250000 0.087914 C\n0.441651 0.250000 0.412086 C\n0.071945 0.250000 0.240605 S\n0.571946 0.250000 0.259395 S\n0.928055 0.750000 0.759395 S\n0.428055 0.750000 0.740605 S\n0.175889 0.750000 0.372863 N\n0.846037 0.250000 0.976000 N\n0.346037 0.250000 0.523999 N\n0.153963 0.750000 0.024000 N\n0.653964 0.750000 0.476000 N\n0.824111 0.250000 0.627137 N\n0.324111 0.250000 0.872863 N\n0.675890 0.750000 0.127137 N\n",
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{
"id": "jvasp-96682",
"created_at": "2022-09-04T14:35:44.577903Z",
"updated_at": "2022-09-04T14:35:44.577925Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474204 -0.007128 -1.337167\n-1.966747 5.108705 -1.337167\n-0.012221 -0.017776 7.113759\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835911 0.671225 0.750974 Ca\n0.171225 0.335912 0.250974 Ca\n0.503551 0.003569 0.000969 Mg\n0.503569 0.003551 0.500969 Mg\n0.824702 0.682427 0.250975 As\n0.182426 0.324703 0.750976 As\n0.243849 0.622178 0.927104 O\n0.603304 0.674702 0.382149 O\n0.832423 0.903837 0.119811 O\n0.763250 0.384948 0.074840 O\n0.174702 0.103304 0.882150 O\n0.403836 0.332423 0.619811 O\n0.122178 0.743849 0.427105 O\n0.884947 0.263250 0.574840 O\n0.421499 0.085621 0.250972 F\n0.585620 0.921499 0.750972 F\n",
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{
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"created_at": "2022-09-04T14:35:54.745857Z",
"updated_at": "2022-09-04T14:35:54.745881Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.099975 5.997269 -0.000000\n-3.099975 5.997269 -0.000000\n0.000000 0.000000 5.668112\nK Al H C O\n2 2 4 2 10\ndirect\n0.341492 0.341492 0.750000 K\n0.658509 0.658509 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.213875 0.625580 0.250000 H\n0.374420 0.786125 0.750000 H\n0.786125 0.374420 0.750000 H\n0.625580 0.213875 0.250000 H\n0.786864 0.786864 0.750000 C\n0.213136 0.213136 0.250000 C\n0.320126 0.320126 0.250000 O\n0.784159 0.190317 0.250000 O\n0.809683 0.215841 0.750000 O\n0.215841 0.809683 0.750000 O\n0.190317 0.784159 0.250000 O\n0.159490 0.159490 0.450545 O\n0.840510 0.840510 0.549454 O\n0.159490 0.159490 0.049454 O\n0.840510 0.840510 0.950545 O\n0.679874 0.679874 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
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{
"id": "jvasp-47668",
"created_at": "2022-09-04T14:37:19.255308Z",
"updated_at": "2022-09-04T14:37:19.255331Z",
"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr 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\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
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{
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"created_at": "2022-09-04T14:35:44.693902Z",
"updated_at": "2022-09-04T14:35:44.693921Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n5.484948 -0.000020 0.974860\n2.476350 8.241645 1.984086\n-0.032781 0.020481 16.098799\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.239253 0.761568 0.831013 Bi\n0.831800 0.738435 0.668976 Bi\n0.495569 0.542237 0.329100 Bi\n0.760747 0.238433 0.168987 Bi\n0.168200 0.261566 0.331024 Bi\n0.947612 0.376694 0.830894 Bi\n0.633137 0.042244 0.829096 Bi\n0.366863 0.957756 0.170904 Bi\n0.504432 0.457764 0.670900 Bi\n0.155201 0.123311 0.669097 Bi\n0.052389 0.623307 0.169106 Bi\n0.844800 0.876690 0.330903 Bi\n0.340269 0.779994 0.498155 P\n0.659731 0.220006 0.501845 P\n0.618413 0.720010 0.001859 P\n0.381588 0.279990 0.998141 P\n0.712841 0.749999 0.250001 O\n0.328782 0.759950 0.595770 O\n0.287159 0.250002 0.749999 O\n0.212523 0.750000 0.250009 O\n0.385485 0.423213 0.237689 O\n0.101205 0.494921 0.383968 O\n0.046387 0.076771 0.262321 O\n0.664028 0.250312 0.968645 O\n0.883127 0.249644 0.531286 O\n0.898796 0.505079 0.616032 O\n0.749113 0.802432 0.046498 O\n0.953613 0.923229 0.737679 O\n0.116873 0.750357 0.468715 O\n0.543711 0.083655 0.258568 O\n0.787477 0.250000 0.749991 O\n0.456289 0.916345 0.741432 O\n0.335972 0.749689 0.031355 O\n0.885947 0.416339 0.241440 O\n0.597941 0.697517 0.453489 O\n0.684319 0.740084 0.904237 O\n0.671218 0.240050 0.404231 O\n0.114053 0.583661 0.758560 O\n0.980054 0.005103 0.116033 O\n0.250888 0.197568 0.953502 O\n0.315681 0.259917 0.095763 O\n0.614516 0.576788 0.762311 O\n0.019946 0.994897 0.883967 O\n0.402059 0.302483 0.546512 O\n0.692526 0.027377 0.535994 F\n0.744050 0.527361 0.035977 F\n0.255950 0.472639 0.964024 F\n0.307474 0.972624 0.464006 F\n",
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{
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"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n6.282781 0.000000 3.627365\n2.094261 5.923463 3.627365\n-0.000000 -0.000000 7.254730\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500001 Cu\n0.182574 0.817425 0.182575 C\n0.817426 0.182574 0.817426 C\n0.182574 0.817425 0.817426 C\n0.817426 0.817425 0.182576 C\n0.817426 0.182574 0.182575 C\n0.182574 0.182574 0.817426 C\n0.702847 0.702847 0.297154 N\n0.297152 0.702847 0.702848 N\n0.702847 0.297152 0.702848 N\n0.297152 0.702847 0.297153 N\n0.702847 0.297152 0.297153 N\n0.297152 0.297152 0.702848 N\n",
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"created_at": "2022-09-04T14:37:30.054222Z",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
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{
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"created_at": "2022-09-04T14:37:30.158784Z",
"updated_at": "2022-09-04T14:37:30.158807Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n4.753656 4.279410 -0.058260\n-4.753656 4.279410 0.058260\n-1.638799 0.000000 5.012880\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.705976 0.705976 0.750000 Na\n0.257323 0.257323 0.250000 Li\n0.087663 0.087664 0.750000 Fe\n0.915484 0.915484 0.250000 Fe\n0.203632 0.610263 0.742833 Si\n0.390589 0.798864 0.240488 Si\n0.610263 0.203632 0.757167 Si\n0.798864 0.390589 0.259512 Si\n0.906848 0.630608 0.190797 O\n0.653805 0.369450 0.481530 O\n0.366619 0.105170 0.671518 O\n0.634454 0.348688 0.980990 O\n0.369450 0.653805 0.018470 O\n0.197292 0.975061 0.137918 O\n0.348687 0.634454 0.519010 O\n0.105169 0.366619 0.828482 O\n0.808968 0.033245 0.863688 O\n0.033245 0.808968 0.636312 O\n0.630608 0.906848 0.309203 O\n0.975061 0.197292 0.362082 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.6454848481968023,
"density_atomic": 0.09845654775573018,
"volume": 203.1352962894842,
"volume_molar": 6.116546737897898,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy_above_hull": 2.93563182,
"spacegroup": 5
},
{
"id": "jvasp-35124",
"created_at": "2022-09-04T14:37:30.423328Z",
"updated_at": "2022-09-04T14:37:30.423347Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.679885 -4.641698 -0.000000\n2.679885 4.641698 -0.000000\n-0.000000 0.000000 6.980119\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333334 0.178658 Na\n0.333334 0.666668 0.821342 Na\n0.000000 0.000000 0.000000 Mg\n0.666668 0.333334 0.740879 P\n0.333334 0.666668 0.259121 P\n0.666668 0.333334 0.520542 O\n0.333334 0.666668 0.479458 O\n0.645929 0.822966 0.179568 O\n0.177036 0.354073 0.179568 O\n0.177037 0.822965 0.179568 O\n0.354073 0.177036 0.820432 O\n0.822966 0.645929 0.820432 O\n0.822965 0.177037 0.820432 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-Mg-Na-O-P",
"density": 3.8015407546519118,
"density_atomic": 0.08061988505879869,
"volume": 173.65442768603984,
"volume_molar": 7.469795765161236,
"formula_full": "Ba1 Na2 Mg1 P2 O8",
"formula_reduced": "BaNa2Mg(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 1.810643001428572,
"spacegroup": 164
}
]
}