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{
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{
"id": "mp-560247",
"created_at": "2022-09-04T14:40:27.190416Z",
"structure_string": "Li4 Ca4 Si10 O26\n1.0\n7.586739 0.000000 0.000000\n1.930120 7.609722 0.000000\n3.722564 0.311511 9.605574\nLi Ca Si O\n4 4 10 26\ndirect\n0.162270 0.407493 0.747677 Li\n0.837730 0.592507 0.252323 Li\n0.177387 0.078271 0.872660 Li\n0.822613 0.921729 0.127340 Li\n0.450945 0.852446 0.391279 Ca\n0.549055 0.147554 0.608721 Ca\n0.976108 0.832953 0.393990 Ca\n0.023892 0.167047 0.606010 Ca\n0.735262 0.231944 0.266051 Si\n0.635633 0.698870 0.038873 Si\n0.782105 0.307569 0.962091 Si\n0.264738 0.768056 0.733949 Si\n0.684763 0.550805 0.591868 Si\n0.364367 0.301130 0.961127 Si\n0.315237 0.449195 0.408132 Si\n0.853920 0.771421 0.736035 Si\n0.146080 0.228579 0.263965 Si\n0.217895 0.692431 0.037909 Si\n0.288979 0.178463 0.103629 O\n0.778901 0.501964 0.006645 O\n0.076539 0.691435 0.741169 O\n0.297696 0.942410 0.635966 O\n0.745856 0.340450 0.577435 O\n0.781592 0.175419 0.103229 O\n0.652751 0.774413 0.170735 O\n0.347249 0.225587 0.829265 O\n0.923461 0.308565 0.258831 O\n0.028049 0.764404 0.167346 O\n0.841205 0.941630 0.631948 O\n0.702304 0.057590 0.364034 O\n0.711021 0.821537 0.896371 O\n0.254144 0.659550 0.422565 O\n0.971951 0.235596 0.832654 O\n0.218408 0.824581 0.896771 O\n0.414272 0.688156 0.067153 O\n0.196022 0.394608 0.316230 O\n0.449139 0.602148 0.688638 O\n0.158795 0.058370 0.368052 O\n0.803978 0.605392 0.683770 O\n0.585728 0.311844 0.932847 O\n0.277153 0.329162 0.551898 O\n0.722847 0.670838 0.448102 O\n0.550861 0.397852 0.311362 O\n0.221099 0.498036 0.993355 O\n",
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"formula_full": "Li4 Ca4 Si10 O26",
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"updated_at": "2021-11-28T01:35:01.817000Z",
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},
{
"id": "mp-1400076",
"created_at": "2022-09-04T14:40:27.191342Z",
"structure_string": "Sr3 Co2 Cu2 S2 O5\n1.0\n-1.964303 1.964303 13.599517\n1.964303 -1.964303 13.599517\n1.964303 1.964303 -13.599517\nSr Co Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.636921 0.636921 0.000000 Sr\n0.363079 0.363079 0.000000 Sr\n0.070508 0.070508 0.000000 Co\n0.929492 0.929492 0.000000 Co\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.199530 0.199530 0.000000 S\n0.800470 0.800470 0.000000 S\n0.581180 0.081180 0.500000 O\n0.081180 0.581180 0.500000 O\n0.418820 0.918820 0.500000 O\n0.918820 0.418820 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Cu-O-S-Sr",
"density": 5.157745166517696,
"density_atomic": 0.06670027127701349,
"volume": 209.89419880852472,
"volume_molar": 9.02866007094543,
"formula_full": "Sr3 Co2 Cu2 S2 O5",
"formula_reduced": "Sr3Co2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy": -85.38730192,
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"updated_at": "2021-11-28T01:34:47.090000Z",
"spacegroup": 139
},
{
"id": "mp-1211185",
"created_at": "2022-09-04T14:40:27.193656Z",
"structure_string": "Li12 Ce8 B12 O36\n1.0\n14.333823 0.000000 0.000000\n0.000000 5.884683 0.000000\n0.000000 3.760339 8.679763\nLi Ce B O\n12 8 12 36\ndirect\n0.334973 0.904898 0.018186 Li\n0.665027 0.095102 0.981814 Li\n0.834973 0.095102 0.481814 Li\n0.165027 0.904898 0.518186 Li\n0.782078 0.907329 0.292274 Li\n0.217922 0.092671 0.707726 Li\n0.282078 0.092671 0.207726 Li\n0.717922 0.907329 0.792274 Li\n0.897952 0.563396 0.292004 Li\n0.102048 0.436604 0.707996 Li\n0.397952 0.436604 0.207996 Li\n0.602048 0.563396 0.792004 Li\n0.665193 0.443527 0.192127 Ce\n0.334807 0.556473 0.807873 Ce\n0.165193 0.556473 0.307873 Ce\n0.834807 0.443527 0.692127 Ce\n0.504497 0.848396 0.339802 Ce\n0.495503 0.151604 0.660198 Ce\n0.004497 0.151604 0.160198 Ce\n0.995503 0.848396 0.839802 Ce\n0.984508 0.764150 0.486068 B\n0.015492 0.235850 0.513932 B\n0.484508 0.235850 0.013932 B\n0.515492 0.764150 0.986068 B\n0.836092 0.888015 0.027682 B\n0.163908 0.111985 0.972318 B\n0.336092 0.111985 0.472318 B\n0.663908 0.888015 0.527682 B\n0.824408 0.388314 0.020818 B\n0.175592 0.611686 0.979182 B\n0.324408 0.611686 0.479182 B\n0.675592 0.388314 0.520818 B\n0.898550 0.812931 0.415080 O\n0.101450 0.187069 0.584920 O\n0.398550 0.187069 0.084920 O\n0.601450 0.812931 0.915080 O\n0.594237 0.455545 0.433985 O\n0.405763 0.544455 0.566015 O\n0.094237 0.544455 0.066015 O\n0.905763 0.455545 0.933985 O\n0.756809 0.822343 0.117576 O\n0.243191 0.177657 0.882424 O\n0.256809 0.177657 0.382424 O\n0.743191 0.822343 0.617576 O\n0.565259 0.182650 0.101860 O\n0.434741 0.817350 0.898140 O\n0.065259 0.817350 0.398140 O\n0.934741 0.182650 0.601860 O\n0.924318 0.840775 0.093010 O\n0.075682 0.159225 0.906990 O\n0.424318 0.159225 0.406990 O\n0.575682 0.840775 0.593010 O\n0.831329 0.289167 0.180105 O\n0.168671 0.710833 0.819895 O\n0.331329 0.710833 0.319895 O\n0.668671 0.289167 0.680105 O\n0.509453 0.658572 0.145531 O\n0.490547 0.341428 0.854469 O\n0.009453 0.341428 0.354469 O\n0.990547 0.658572 0.645531 O\n0.760969 0.414692 0.448070 O\n0.239031 0.585308 0.551930 O\n0.260969 0.585308 0.051930 O\n0.739031 0.414692 0.948070 O\n0.668482 0.999184 0.368536 O\n0.331518 0.000816 0.631464 O\n0.168482 0.000816 0.131464 O\n0.831518 0.999184 0.868536 O\n",
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"elements": [
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],
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"density": 4.331852511468165,
"density_atomic": 0.0928786588116113,
"volume": 732.1380483963118,
"volume_molar": 6.483879975285709,
"formula_full": "Li12 Ce8 B12 O36",
"formula_reduced": "Li3Ce2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -536.77911135,
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"updated_at": "2021-11-28T01:35:00.266000Z",
"spacegroup": 14
},
{
"id": "mp-677430",
"created_at": "2022-09-04T14:40:27.194497Z",
"structure_string": "Na1 Li1 La2 Ti4 O12\n1.0\n5.489875 0.000000 0.000000\n-0.007199 5.493248 0.000000\n-0.030569 -0.014525 8.006253\nNa Li La Ti O\n1 1 2 4 12\ndirect\n0.510743 0.989383 0.812242 Na\n0.484627 0.996148 0.383448 Li\n0.000479 0.493621 0.773423 La\n0.997182 0.498298 0.265231 La\n0.003456 0.997218 0.023881 Ti\n0.494449 0.496849 0.021280 Ti\n0.501608 0.499248 0.518074 Ti\n0.993801 0.999158 0.519645 Ti\n0.252497 0.758211 0.519304 O\n0.060315 0.001148 0.248015 O\n0.255318 0.251033 0.966799 O\n0.781315 0.277154 0.019933 O\n0.225912 0.273098 0.518528 O\n0.552888 0.500216 0.744978 O\n0.447128 0.499920 0.246974 O\n0.760501 0.737741 0.467998 O\n0.234655 0.730262 0.970744 O\n0.756591 0.750265 0.019404 O\n0.945959 0.003891 0.745163 O\n0.740577 0.247139 0.464935 O\n",
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"formula_full": "Na1 Li1 La2 Ti4 O12",
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"spacegroup": 1
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{
"id": "mp-1026016",
"created_at": "2022-09-04T14:40:27.199592Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n1.674068 -2.899571 0.000000\n1.674068 2.899571 0.000000\n0.000000 0.000000 31.939331\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.000000 0.000000 0.405379 Te\n0.000000 0.000000 0.286622 Te\n0.000000 0.000000 0.115190 Mo\n0.333333 0.666667 0.346038 Mo\n0.000000 0.000000 0.579705 W\n0.333333 0.666667 0.527335 Se\n0.333333 0.666667 0.632090 Se\n0.333333 0.666667 0.067760 S\n0.333333 0.666667 0.162721 S\n",
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
"id": "mp-1221329",
"created_at": "2022-09-04T14:40:27.206481Z",
"structure_string": "Na4 Nd4 Pt2 O12\n1.0\n4.660643 4.723041 0.000000\n-4.660643 4.723041 0.000000\n0.000000 0.160533 6.677713\nNa Nd Pt O\n4 4 2 12\ndirect\n0.242976 0.757024 0.500000 Na\n0.753519 0.246481 0.000000 Na\n0.894209 0.752872 0.140382 Na\n0.247128 0.105791 0.859618 Na\n0.610710 0.389290 0.500000 Nd\n0.757050 0.886647 0.648404 Nd\n0.377140 0.622860 0.000000 Nd\n0.113353 0.242950 0.351596 Nd\n0.506598 0.000683 0.244539 Pt\n0.999317 0.493402 0.755461 Pt\n0.215787 0.925572 0.192857 O\n0.434301 0.062796 0.535185 O\n0.552683 0.704148 0.325168 O\n0.914025 0.204163 0.683135 O\n0.694863 0.551591 0.812745 O\n0.061715 0.427104 0.052807 O\n0.795837 0.085975 0.316865 O\n0.572896 0.938285 0.947193 O\n0.448409 0.305137 0.187255 O\n0.074428 0.784213 0.807143 O\n0.295852 0.447317 0.674832 O\n0.937204 0.565699 0.464815 O\n",
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{
"id": "mp-1218643",
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"structure_string": "Sr3 Nd2 Nb10 O30\n1.0\n8.945036 -8.987295 0.000000\n8.945036 8.987295 0.000000\n0.000000 0.000000 3.982076\nSr Nd Nb O\n3 2 10 30\ndirect\n0.340897 0.340897 0.000000 Sr\n0.163431 0.832921 0.000000 Sr\n0.832921 0.163431 0.000000 Sr\n0.503931 0.000733 0.000000 Nd\n0.000733 0.503931 0.000000 Nd\n0.579909 0.215045 0.500000 Nb\n0.420043 0.791653 0.500000 Nb\n0.081274 0.288880 0.500000 Nb\n0.919560 0.710619 0.500000 Nb\n0.288880 0.081274 0.500000 Nb\n0.710619 0.919560 0.500000 Nb\n0.215045 0.579909 0.500000 Nb\n0.791653 0.420043 0.500000 Nb\n0.999194 0.999194 0.500000 Nb\n0.504066 0.504066 0.500000 Nb\n0.583668 0.197520 0.000000 O\n0.415873 0.808817 0.000000 O\n0.081014 0.298950 0.000000 O\n0.934037 0.693142 0.000000 O\n0.298950 0.081014 0.000000 O\n0.693142 0.934037 0.000000 O\n0.197520 0.583668 0.000000 O\n0.808817 0.415873 0.000000 O\n0.627744 0.062406 0.500000 O\n0.365056 0.940845 0.500000 O\n0.130259 0.439521 0.500000 O\n0.871304 0.558348 0.500000 O\n0.439521 0.130259 0.500000 O\n0.558348 0.871304 0.500000 O\n0.062406 0.627744 0.500000 O\n0.940845 0.365056 0.500000 O\n0.731644 0.268029 0.500000 O\n0.268029 0.731644 0.500000 O\n0.230221 0.230221 0.500000 O\n0.787577 0.787577 0.500000 O\n0.991711 0.158593 0.500000 O\n0.012207 0.838692 0.500000 O\n0.484983 0.334837 0.500000 O\n0.488722 0.654047 0.500000 O\n0.334837 0.484983 0.500000 O\n0.654047 0.488722 0.500000 O\n0.158593 0.991711 0.500000 O\n0.838692 0.012207 0.500000 O\n0.998102 0.998102 0.000000 O\n0.487673 0.487673 0.000000 O\n",
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"formula_full": "Sr3 Nd2 Nb10 O30",
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{
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