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{
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{
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"structure_string": "Cs2 Li2 B12 O20\n1.0\n-5.264206 5.264206 4.701177\n5.264206 -5.264206 4.701177\n5.264206 5.264206 -4.701177\nCs Li B O\n2 2 12 20\ndirect\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.644548 0.875000 0.269548 B\n0.605452 0.375000 0.730452 B\n0.625000 0.355452 0.230452 B\n0.125000 0.394548 0.769548 B\n0.919416 0.039409 0.578682 B\n0.789273 0.710591 0.380008 B\n0.460727 0.340735 0.421318 B\n0.330584 0.409265 0.619992 B\n0.659265 0.080584 0.119992 B\n0.289409 0.669416 0.078682 B\n0.960591 0.539273 0.880008 B\n0.590735 0.210727 0.921318 B\n0.921598 0.875000 0.546598 O\n0.328402 0.375000 0.453402 O\n0.625000 0.078402 0.953402 O\n0.125000 0.671598 0.046598 O\n0.059006 0.197519 0.738162 O\n0.790643 0.552481 0.361487 O\n0.459357 0.320844 0.261838 O\n0.190994 0.429156 0.638513 O\n0.679156 0.940994 0.138513 O\n0.447519 0.809006 0.238162 O\n0.802481 0.540643 0.861487 O\n0.570844 0.209357 0.761838 O\n0.776195 0.032607 0.455739 O\n0.673132 0.717393 0.243588 O\n0.576868 0.320456 0.544261 O\n0.473805 0.429544 0.756412 O\n0.679544 0.223805 0.256412 O\n0.282607 0.526195 0.955739 O\n0.967393 0.423132 0.743588 O\n0.570456 0.326868 0.044261 O\n",
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{
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{
"id": "mp-769253",
"created_at": "2022-09-04T14:47:23.815487Z",
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{
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"structure_string": "Ti3 Fe3 Sb2 O16\n1.0\n2.997246 5.224588 0.000000\n-2.997246 5.224588 0.000000\n0.000000 0.074801 9.365041\nTi Fe Sb O\n3 3 2 16\ndirect\n0.336444 0.832492 0.789589 Ti\n0.832492 0.336444 0.789589 Ti\n0.164429 0.164429 0.286254 Ti\n0.831026 0.831026 0.791164 Fe\n0.168501 0.661696 0.292459 Fe\n0.661696 0.168501 0.292459 Fe\n0.669120 0.669120 0.510387 Sb\n0.335337 0.335337 0.012707 Sb\n0.345796 0.834867 0.396023 O\n0.523981 0.523981 0.660489 O\n0.659077 0.659077 0.896611 O\n0.003920 0.003920 0.697585 O\n0.000387 0.000387 0.197150 O\n0.834867 0.345796 0.396023 O\n0.516059 0.953674 0.659580 O\n0.953674 0.516059 0.659580 O\n0.174301 0.174301 0.893485 O\n0.831695 0.831695 0.399791 O\n0.043160 0.470636 0.158280 O\n0.470636 0.043160 0.158280 O\n0.331006 0.331006 0.395701 O\n0.175553 0.657925 0.896091 O\n0.477690 0.477690 0.158973 O\n0.657925 0.175553 0.896091 O\n",
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{
"id": "mp-569428",
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"structure_string": "Pr8 Fe56 B4\n1.0\n8.783147 0.000000 0.000000\n0.000000 8.783147 0.000000\n0.000000 0.000000 12.171503\nPr Fe B\n8 56 4\ndirect\n0.231104 0.768896 0.500000 Pr\n0.857615 0.142385 0.000000 Pr\n0.642385 0.642385 0.500000 Pr\n0.142385 0.857615 0.000000 Pr\n0.357615 0.357615 0.500000 Pr\n0.731104 0.731104 0.000000 Pr\n0.268896 0.268896 0.000000 Pr\n0.768896 0.231104 0.500000 Pr\n0.181942 0.818058 0.745672 Fe\n0.139606 0.536957 0.676608 Fe\n0.401846 0.598154 0.293769 Fe\n0.463043 0.860394 0.676608 Fe\n0.963043 0.639606 0.176608 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.885698 Fe\n0.681942 0.681942 0.245672 Fe\n0.536957 0.139606 0.676608 Fe\n0.775369 0.432386 0.872371 Fe\n0.360394 0.036957 0.176608 Fe\n0.901846 0.901846 0.206231 Fe\n0.000000 0.000000 0.614302 Fe\n0.963043 0.639606 0.823392 Fe\n0.818058 0.181942 0.254328 Fe\n0.000000 0.000000 0.385698 Fe\n0.500000 0.500000 0.114302 Fe\n0.139606 0.536957 0.323392 Fe\n0.318058 0.318058 0.245672 Fe\n0.067614 0.275369 0.372371 Fe\n0.536957 0.139606 0.323392 Fe\n0.036957 0.360394 0.823392 Fe\n0.098154 0.098154 0.793769 Fe\n0.724631 0.932386 0.627629 Fe\n0.432386 0.775369 0.127629 Fe\n0.932386 0.724631 0.627629 Fe\n0.932386 0.724631 0.372371 Fe\n0.681942 0.681942 0.754328 Fe\n0.463043 0.860394 0.323392 Fe\n0.639606 0.963043 0.176608 Fe\n0.098154 0.098154 0.206231 Fe\n0.036957 0.360394 0.176608 Fe\n0.224631 0.567614 0.872371 Fe\n0.567614 0.224631 0.127629 Fe\n0.818058 0.181942 0.745672 Fe\n0.860394 0.463043 0.323392 Fe\n0.067614 0.275369 0.627629 Fe\n0.860394 0.463043 0.676608 Fe\n0.318058 0.318058 0.754328 Fe\n0.360394 0.036957 0.823392 Fe\n0.275369 0.067614 0.372371 Fe\n0.901846 0.901846 0.793769 Fe\n0.639606 0.963043 0.823392 Fe\n0.224631 0.567614 0.127629 Fe\n0.275369 0.067614 0.627629 Fe\n0.775369 0.432386 0.127629 Fe\n0.598154 0.401846 0.293769 Fe\n0.000000 0.500000 0.000000 Fe\n0.724631 0.932386 0.372371 Fe\n0.181942 0.818058 0.254328 Fe\n0.401846 0.598154 0.706231 Fe\n0.567614 0.224631 0.872371 Fe\n0.500000 0.000000 0.500000 Fe\n0.598154 0.401846 0.706231 Fe\n0.000000 0.500000 0.500000 Fe\n0.432386 0.775369 0.872371 Fe\n0.876677 0.876677 0.500000 B\n0.123323 0.123323 0.500000 B\n0.623323 0.376677 0.000000 B\n0.376677 0.623323 0.000000 B\n",
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"structure_string": "Mn6 V6 Ag4 O24\n1.0\n6.713308 6.033110 0.000000\n-6.713308 6.033110 0.000000\n0.000000 2.552041 6.444924\nMn V Ag O\n6 6 4 24\ndirect\n0.269940 0.730060 0.750000 Mn\n0.730060 0.269940 0.250000 Mn\n0.952683 0.630553 0.617351 Mn\n0.369447 0.047317 0.882649 Mn\n0.047317 0.369447 0.382649 Mn\n0.630553 0.952683 0.117351 Mn\n0.293107 0.706893 0.250000 V\n0.706893 0.293107 0.750000 V\n0.660819 0.883902 0.618629 V\n0.116098 0.339181 0.881371 V\n0.339181 0.116098 0.381371 V\n0.883902 0.660819 0.118629 V\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.993020 0.006980 0.750000 Ag\n0.006980 0.993020 0.250000 Ag\n0.847940 0.837262 0.598398 O\n0.162738 0.152060 0.901602 O\n0.152060 0.162738 0.401602 O\n0.837262 0.847940 0.098398 O\n0.012183 0.664728 0.878185 O\n0.335272 0.987817 0.621815 O\n0.987817 0.335272 0.121815 O\n0.664728 0.012183 0.378185 O\n0.604711 0.967171 0.825790 O\n0.032829 0.395289 0.674210 O\n0.395289 0.032829 0.174210 O\n0.967171 0.604711 0.325790 O\n0.522282 0.721177 0.673634 O\n0.278823 0.477718 0.826366 O\n0.477718 0.278823 0.326366 O\n0.721177 0.522282 0.173634 O\n0.182545 0.738719 0.482486 O\n0.261281 0.817455 0.017514 O\n0.817455 0.261281 0.517514 O\n0.738719 0.182545 0.982486 O\n0.258679 0.511630 0.258201 O\n0.488370 0.741321 0.241799 O\n0.741321 0.488370 0.741799 O\n0.511630 0.258679 0.758201 O\n",
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"formula_full": "Mn6 V6 Ag4 O24",
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"updated_at": "2021-11-28T01:34:58.549000Z",
"spacegroup": 15
},
{
"id": "mp-771355",
"created_at": "2022-09-04T14:42:20.582367Z",
"structure_string": "Li10 Ti4 Mn16 O40\n1.0\n2.920489 5.302065 0.000000\n-2.920489 5.302065 0.000000\n0.000000 4.845952 24.341060\nLi Ti Mn O\n10 4 16 40\ndirect\n0.482587 0.482587 0.575596 Li\n0.517413 0.517413 0.424404 Li\n0.127867 0.127867 0.625769 Li\n0.872133 0.872133 0.374231 Li\n0.931749 0.931749 0.225212 Li\n0.275919 0.275919 0.175424 Li\n0.322577 0.322577 0.022486 Li\n0.068251 0.068251 0.774788 Li\n0.677423 0.677423 0.977514 Li\n0.724081 0.724081 0.824576 Li\n0.811922 0.811922 0.598439 Ti\n0.188078 0.188078 0.401561 Ti\n0.798353 0.798353 0.099805 Ti\n0.201647 0.201647 0.900195 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.401699 0.401699 0.300287 Mn\n0.605427 0.605427 0.199785 Mn\n0.404656 0.901816 0.300090 Mn\n0.298850 0.795434 0.099866 Mn\n0.901816 0.404656 0.300090 Mn\n0.795434 0.298850 0.099866 Mn\n0.000000 0.000000 0.000000 Mn\n0.701150 0.204566 0.900134 Mn\n0.204566 0.701150 0.900134 Mn\n0.598301 0.598301 0.699713 Mn\n0.394573 0.394573 0.800215 Mn\n0.098184 0.595344 0.699910 Mn\n0.595344 0.098184 0.699910 Mn\n0.319740 0.873274 0.448811 O\n0.873274 0.319740 0.448811 O\n0.126726 0.680260 0.551189 O\n0.680260 0.126726 0.551189 O\n0.068448 0.068448 0.346618 O\n0.843078 0.843078 0.458049 O\n0.675472 0.675472 0.551582 O\n0.565323 0.565323 0.343363 O\n0.324528 0.324528 0.448418 O\n0.156922 0.156922 0.541951 O\n0.743930 0.292204 0.255709 O\n0.292204 0.743930 0.255709 O\n0.061136 0.512478 0.344973 O\n0.512478 0.061136 0.344973 O\n0.239161 0.239161 0.257190 O\n0.467036 0.467036 0.147839 O\n0.948730 0.948730 0.141389 O\n0.738850 0.738850 0.256294 O\n0.121068 0.679596 0.049134 O\n0.679596 0.121068 0.049134 O\n0.477047 0.923225 0.148998 O\n0.923225 0.477047 0.148998 O\n0.320404 0.878932 0.950866 O\n0.878932 0.320404 0.950866 O\n0.876166 0.876166 0.950223 O\n0.051270 0.051270 0.858611 O\n0.648992 0.648992 0.059330 O\n0.532964 0.532964 0.852161 O\n0.123834 0.123834 0.049777 O\n0.351008 0.351008 0.940670 O\n0.522953 0.076775 0.851002 O\n0.076775 0.522953 0.851002 O\n0.707796 0.256070 0.744291 O\n0.256070 0.707796 0.744291 O\n0.261150 0.261150 0.743706 O\n0.434677 0.434677 0.656637 O\n0.760839 0.760839 0.742810 O\n0.931552 0.931552 0.653382 O\n0.487522 0.938864 0.655027 O\n0.938864 0.487522 0.655027 O\n",
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"density": 3.9207170307057124,
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"volume_molar": 6.48519392697685,
"formula_full": "Li10 Ti4 Mn16 O40",
"formula_reduced": "Li5Ti2Mn8O20",
"formula_anonymous": "A2B5C8D20",
"energy": -558.09730041,
"energy_per_atom": -7.9728185772857145,
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"updated_at": "2021-11-28T01:35:41.094000Z",
"spacegroup": 12
},
{
"id": "mp-1222927",
"created_at": "2022-09-04T14:44:50.255063Z",
"structure_string": "La1 Mn8 Bi3 O20\n1.0\n5.866151 0.000000 0.000000\n0.000000 7.669466 0.000000\n0.000000 0.012369 8.677567\nLa Mn Bi O\n1 8 3 20\ndirect\n0.000000 0.357335 0.667536 La\n0.500000 0.090775 0.848395 Mn\n0.500000 0.905798 0.150470 Mn\n0.500000 0.596902 0.649249 Mn\n0.500000 0.407014 0.349067 Mn\n0.741641 0.499880 0.001213 Mn\n0.258024 0.999419 0.500555 Mn\n0.258359 0.499880 0.001213 Mn\n0.741976 0.999419 0.500555 Mn\n0.000000 0.659738 0.332225 Bi\n0.000000 0.848082 0.834632 Bi\n0.000000 0.154823 0.166690 Bi\n0.500000 0.354156 0.927417 O\n0.500000 0.645652 0.072194 O\n0.500000 0.852440 0.570808 O\n0.500000 0.145636 0.427865 O\n0.717163 0.501119 0.499607 O\n0.282080 0.999670 0.000522 O\n0.282837 0.501119 0.499607 O\n0.717920 0.999670 0.000522 O\n0.000000 0.345771 0.946872 O\n0.000000 0.655657 0.056063 O\n0.000000 0.843605 0.556290 O\n0.000000 0.152281 0.441753 O\n0.747608 0.106293 0.702187 O\n0.749833 0.887728 0.297943 O\n0.248025 0.609911 0.797278 O\n0.250908 0.388146 0.201932 O\n0.250167 0.887728 0.297943 O\n0.252392 0.106293 0.702187 O\n0.749092 0.388146 0.201932 O\n0.751975 0.609911 0.797278 O\n",
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],
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"density": 6.487825203715126,
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"volume": 390.4058709341217,
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"formula_full": "La1 Mn8 Bi3 O20",
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"updated_at": "2021-11-28T01:36:42.687000Z",
"spacegroup": 6
}
]
}