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{
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{
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"formula_full": "La8 Ti10 S24 O4",
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{
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"structure_string": "Ca5 Mn2 N6\n1.0\n4.963433 0.000000 0.000000\n0.000000 6.366691 0.000000\n0.000000 1.546377 6.671894\nCa Mn N\n5 2 6\ndirect\n0.000000 0.694527 0.073381 Ca\n0.500000 0.376777 0.404869 Ca\n0.500000 0.896635 0.341959 Ca\n0.000000 0.608085 0.609086 Ca\n0.500000 0.294386 0.902486 Ca\n0.500000 0.795899 0.796966 Mn\n0.000000 0.209186 0.210298 Mn\n0.500000 0.700517 0.053870 N\n0.000000 0.394520 0.362273 N\n0.500000 0.609342 0.633224 N\n0.000000 0.932640 0.302766 N\n0.000000 0.339542 0.963360 N\n0.500000 0.052268 0.673996 N\n",
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{
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{
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"created_at": "2022-09-04T14:43:12.228522Z",
"structure_string": "Mg6 Bi4 P4 O24\n1.0\n5.357777 0.000000 0.000000\n0.000000 7.868650 0.000000\n0.000000 0.435674 12.204746\nMg Bi P O\n6 4 4 24\ndirect\n0.500000 0.183006 0.405001 Mg\n0.500000 0.689306 0.909239 Mg\n0.500000 0.797062 0.403743 Mg\n0.000000 0.315197 0.091033 Mg\n0.000000 0.820589 0.595876 Mg\n0.500000 0.303540 0.899330 Mg\n0.000000 0.517667 0.405177 Bi\n0.000000 0.999981 0.904813 Bi\n0.500000 0.483676 0.597965 Bi\n0.500000 0.001021 0.097712 Bi\n0.500000 0.484030 0.199476 P\n0.000000 0.990204 0.303373 P\n0.000000 0.515432 0.803124 P\n0.500000 0.004628 0.699414 P\n0.750950 0.674088 0.506074 O\n0.735777 0.336003 0.487547 O\n0.249050 0.674088 0.506074 O\n0.242557 0.996100 0.375475 O\n0.268885 0.488259 0.123358 O\n0.000000 0.142330 0.220264 O\n0.500000 0.177082 0.757290 O\n0.500000 0.858376 0.786292 O\n0.000000 0.689183 0.740414 O\n0.000000 0.367745 0.723085 O\n0.757808 0.502039 0.875339 O\n0.249763 0.174484 0.998272 O\n0.264223 0.336003 0.487547 O\n0.242192 0.502039 0.875339 O\n0.261879 0.834750 0.997045 O\n0.729093 0.992340 0.623250 O\n0.000000 0.819009 0.246639 O\n0.500000 0.315086 0.267114 O\n0.738121 0.834750 0.997045 O\n0.757443 0.996100 0.375475 O\n0.270907 0.992340 0.623250 O\n0.500000 0.637134 0.275811 O\n0.731115 0.488259 0.123358 O\n0.750237 0.174484 0.998272 O\n",
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{
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"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n4.133544 0.000000 0.000000\n0.000000 7.041861 0.000000\n0.000000 2.251264 14.506026\nMg Si\n12 10\ndirect\n0.500000 0.408851 0.047253 Mg\n0.500000 0.777526 0.436482 Mg\n0.000000 0.319425 0.708158 Mg\n0.500000 0.980679 0.214705 Mg\n0.500000 0.461892 0.286042 Mg\n0.500000 0.582639 0.800145 Mg\n0.000000 0.843927 0.594754 Mg\n0.000000 0.438202 0.477511 Mg\n0.000000 0.659449 0.152476 Mg\n0.500000 0.106632 0.881346 Mg\n0.000000 0.714918 0.945214 Mg\n0.000000 0.077999 0.046060 Mg\n0.500000 0.167237 0.426187 Si\n0.500000 0.236365 0.576685 Si\n0.000000 0.364320 0.899728 Si\n0.000000 0.270770 0.191013 Si\n0.000000 0.737104 0.324453 Si\n0.500000 0.560999 0.609436 Si\n0.000000 0.907329 0.780923 Si\n0.000000 0.080983 0.347898 Si\n0.500000 0.818709 0.048193 Si\n0.500000 0.987695 0.701729 Si\n",
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{
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],
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"volume_molar": 7.118210802676344,
"formula_full": "Li4 Mn3 Sb1 P4 O16",
"formula_reduced": "Li4Mn3Sb(PO4)4",
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{
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"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.148314 0.000000 0.000000\n0.000000 8.266428 0.000000\n0.000000 0.003664 14.295957\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707026 0.010329 Li\n0.500000 0.659622 0.641478 Li\n0.500000 0.634900 0.348705 Li\n0.500000 0.206502 0.506622 Li\n0.500000 0.159138 0.143110 Li\n0.500000 0.134651 0.849934 Li\n0.000000 0.808270 0.819985 Mn\n0.000000 0.325645 0.685990 Mn\n0.000000 0.862656 0.495536 Fe\n0.000000 0.824225 0.183909 Fe\n0.000000 0.362703 0.996843 Fe\n0.000000 0.312685 0.319905 Fe\n0.500000 0.000100 0.333053 B\n0.000000 0.001722 0.000537 B\n0.500000 0.998850 0.665545 B\n0.500000 0.499973 0.835103 B\n0.000000 0.499482 0.498855 B\n0.500000 0.499999 0.166498 B\n0.500000 0.988835 0.568262 O\n0.500000 0.980966 0.236117 O\n0.500000 0.864193 0.390959 O\n0.500000 0.858742 0.719011 O\n0.000000 0.849107 0.042331 O\n0.500000 0.652748 0.875984 O\n0.500000 0.651853 0.208718 O\n0.000000 0.638155 0.554364 O\n0.000000 0.513883 0.401719 O\n0.500000 0.487565 0.069415 O\n0.500000 0.486070 0.737798 O\n0.500000 0.362234 0.891129 O\n0.500000 0.360676 0.221237 O\n0.000000 0.346886 0.539944 O\n0.500000 0.154767 0.371798 O\n0.500000 0.148808 0.709470 O\n0.000000 0.139861 0.056210 O\n0.000000 0.016505 0.903594 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.248078379838095,
"density_atomic": 0.09675943851385764,
"volume": 372.0567270018229,
"volume_molar": 6.223827724194084,
"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"energy": -278.97257661000003,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:04.716000Z",
"spacegroup": 6
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{
"id": "mp-1100579",
"created_at": "2022-09-04T14:43:12.439675Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.901586 0.000000 0.000000\n0.000000 5.200861 0.000000\n0.000000 1.974563 19.325018\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.505529 0.998441 Li\n0.000000 0.623074 0.128183 Li\n0.500000 0.743837 0.245670 Li\n0.000000 0.875283 0.375645 Li\n0.500000 0.993263 0.506728 Li\n0.000000 0.364066 0.867537 Li\n0.500000 0.246325 0.749565 Li\n0.000000 0.137186 0.628415 Li\n0.000000 0.752436 0.750227 Li\n0.000000 0.004227 0.998982 Mn\n0.500000 0.373439 0.374449 Mn\n0.500000 0.127446 0.128584 Co\n0.000000 0.247264 0.247830 Co\n0.000000 0.497160 0.504402 Co\n0.500000 0.656342 0.634181 Co\n0.500000 0.848074 0.865822 Co\n0.500000 0.172455 0.946007 O\n0.000000 0.281160 0.062610 O\n0.500000 0.424722 0.185764 O\n0.000000 0.545227 0.319755 O\n0.500000 0.651645 0.436221 O\n0.000000 0.046793 0.818408 O\n0.500000 0.929897 0.682694 O\n0.000000 0.785331 0.564314 O\n0.500000 0.837516 0.055308 O\n0.000000 0.940583 0.184240 O\n0.500000 0.095178 0.315665 O\n0.000000 0.208714 0.430028 O\n0.500000 0.323954 0.555167 O\n0.000000 0.731770 0.938867 O\n0.500000 0.571510 0.819130 O\n0.000000 0.458593 0.681161 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.116780139348019,
"density_atomic": 0.10972848354355667,
"volume": 291.6289277550948,
"volume_molar": 5.488220164465788,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"spacegroup": 6
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{
"id": "mp-1228438",
"created_at": "2022-09-04T14:43:12.702607Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.681018 0.000000 0.000000\n0.000000 6.164727 0.000000\n0.000000 0.038190 6.636340\nAl Zn S\n2 1 4\ndirect\n0.500000 0.519511 0.169995 Al\n0.500000 0.974652 0.848631 Al\n0.000000 0.509727 0.655261 Zn\n0.000000 0.889532 0.657146 S\n0.500000 0.874704 0.163634 S\n0.500000 0.362327 0.844788 S\n0.000000 0.369547 0.327195 S\n",
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"elements": [
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],
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"density": 2.730521370132595,
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"volume": 150.5949533418004,
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"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.98449099,
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"total_magnetization": 6.4e-06,
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"updated_at": "2021-11-28T01:36:02.009000Z",
"spacegroup": 6
}
]
}