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{
"id": "mp-1176585",
"created_at": "2022-09-04T14:39:28.581943Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.742650 0.000000 0.000000\n0.058487 8.916207 0.000000\n0.010363 0.199358 10.363924\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.749214 0.917209 0.120216 Na\n0.755335 0.918684 0.618062 Na\n0.997577 0.735023 0.377388 Na\n0.501018 0.735716 0.377228 Na\n0.995775 0.737846 0.874132 Na\n0.505440 0.736848 0.874624 Na\n0.495343 0.262648 0.123573 Na\n0.002599 0.262930 0.125217 Na\n0.499157 0.261330 0.625617 Na\n0.241680 0.083698 0.877088 Na\n0.027071 0.281527 0.613108 Li\n0.243388 0.095608 0.376210 Li\n0.247930 0.646033 0.109249 Fe\n0.251557 0.644013 0.615580 Fe\n0.754128 0.347663 0.392946 Fe\n0.752567 0.354530 0.884449 Fe\n0.748240 0.583619 0.146812 P\n0.757812 0.584551 0.647888 P\n0.251715 0.408457 0.357946 P\n0.246028 0.409764 0.850953 P\n0.248809 0.938383 0.144763 C\n0.240683 0.955577 0.624043 C\n0.750735 0.057345 0.364264 C\n0.750151 0.060766 0.864154 C\n0.748029 0.913030 0.354690 O\n0.748154 0.916439 0.853870 O\n0.247624 0.889917 0.026506 O\n0.249223 0.911559 0.505534 O\n0.246860 0.840153 0.239177 O\n0.252314 0.854489 0.718490 O\n0.933354 0.678903 0.106829 O\n0.562237 0.680570 0.108618 O\n0.936570 0.685609 0.609341 O\n0.568142 0.672138 0.604637 O\n0.749674 0.558122 0.296612 O\n0.249912 0.561152 0.426413 O\n0.753531 0.564333 0.798512 O\n0.252044 0.567905 0.911079 O\n0.746357 0.431085 0.079367 O\n0.243944 0.435517 0.208894 O\n0.773242 0.426600 0.587760 O\n0.230008 0.429311 0.699942 O\n0.439230 0.312317 0.392704 O\n0.072704 0.307815 0.401919 O\n0.434399 0.315761 0.884675 O\n0.067203 0.316948 0.901012 O\n0.756625 0.143903 0.261217 O\n0.753514 0.148188 0.762158 O\n0.748280 0.119737 0.476840 O\n0.749285 0.122157 0.977446 O\n0.251729 0.080495 0.169217 O\n0.221862 0.096085 0.651036 O\n",
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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"energy": -366.81798995,
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"spacegroup": 1
},
{
"id": "mp-16597",
"created_at": "2022-09-04T14:39:28.575929Z",
"structure_string": "K18 Er6 Si12 O42\n1.0\n4.954483 -8.581417 0.000000\n4.954483 8.581417 0.000000\n0.000000 0.000000 14.436153\nK Er Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 K\n0.332102 0.000000 0.091984 K\n0.332102 0.332102 0.591984 K\n0.000000 0.667898 0.591984 K\n0.000000 0.332102 0.091984 K\n0.667898 0.667898 0.091984 K\n0.332102 0.000000 0.408016 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.667898 0.667898 0.408016 K\n0.667898 0.000000 0.908016 K\n0.000000 0.667898 0.908016 K\n0.000000 0.332102 0.408016 K\n0.667898 0.000000 0.591984 K\n0.332102 0.332102 0.908016 K\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.000000 0.000000 0.250000 Er\n0.658075 0.658075 0.857452 Si\n0.341925 0.000000 0.857452 Si\n0.000000 0.341925 0.857452 Si\n0.000000 0.658075 0.357452 Si\n0.341925 0.000000 0.642548 Si\n0.341925 0.341925 0.357452 Si\n0.658075 0.000000 0.357452 Si\n0.341925 0.341925 0.142548 Si\n0.000000 0.658075 0.142548 Si\n0.000000 0.341925 0.642548 Si\n0.658075 0.658075 0.642548 Si\n0.658075 0.000000 0.142548 Si\n0.409394 0.000000 0.750000 O\n0.409394 0.409394 0.250000 O\n0.000000 0.590606 0.250000 O\n0.000000 0.409394 0.750000 O\n0.590606 0.590606 0.750000 O\n0.590606 0.000000 0.250000 O\n0.823204 0.823204 0.851410 O\n0.176796 0.000000 0.851410 O\n0.000000 0.176796 0.851410 O\n0.000000 0.823204 0.351410 O\n0.176796 0.000000 0.648590 O\n0.176796 0.176796 0.351410 O\n0.823204 0.000000 0.351410 O\n0.176796 0.176796 0.148590 O\n0.000000 0.823204 0.148590 O\n0.000000 0.176796 0.648590 O\n0.823204 0.823204 0.648590 O\n0.823204 0.000000 0.148590 O\n0.322002 0.843876 0.908958 O\n0.156124 0.478126 0.908958 O\n0.521874 0.677998 0.908958 O\n0.478126 0.322002 0.408958 O\n0.677998 0.521874 0.591042 O\n0.677998 0.156124 0.408958 O\n0.843876 0.521874 0.408958 O\n0.156124 0.677998 0.091042 O\n0.521874 0.843876 0.091042 O\n0.478126 0.156124 0.591042 O\n0.843876 0.322002 0.591042 O\n0.322002 0.478126 0.091042 O\n0.677998 0.156124 0.091042 O\n0.843876 0.521874 0.091042 O\n0.478126 0.322002 0.091042 O\n0.521874 0.677998 0.591042 O\n0.322002 0.478126 0.408958 O\n0.322002 0.843876 0.591042 O\n0.677998 0.521874 0.908958 O\n0.156124 0.677998 0.408958 O\n0.521874 0.843876 0.408958 O\n0.478126 0.156124 0.908958 O\n0.843876 0.322002 0.908958 O\n0.156124 0.478126 0.591042 O\n",
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"formula_full": "K18 Er6 Si12 O42",
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"updated_at": "2021-11-28T01:34:37.279000Z",
"spacegroup": 193
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{
"id": "mp-1220700",
"created_at": "2022-09-04T14:39:28.575623Z",
"structure_string": "Nb4 Al6 Ir2\n1.0\n2.608973 -4.518873 0.000000\n2.608973 4.518873 0.000000\n0.000000 0.000000 8.010199\nNb Al Ir\n4 6 2\ndirect\n0.333333 0.666667 0.426406 Nb\n0.666667 0.333333 0.573594 Nb\n0.666667 0.333333 0.926406 Nb\n0.333333 0.666667 0.073594 Nb\n0.830299 0.169701 0.250000 Al\n0.830299 0.660598 0.250000 Al\n0.339402 0.169701 0.250000 Al\n0.169701 0.830299 0.750000 Al\n0.169701 0.339402 0.750000 Al\n0.660598 0.830299 0.750000 Al\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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"formula_full": "Nb4 Al6 Ir2",
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{
"id": "mp-1188765",
"created_at": "2022-09-04T14:39:28.569364Z",
"structure_string": "Ba2 Er2 Mn4 O10\n1.0\n5.609658 0.000000 0.000000\n0.000000 5.609658 0.000000\n0.000000 0.000000 7.818856\nBa Er Mn O\n2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.500000 0.258647 Mn\n0.500000 0.000000 0.741353 Mn\n0.000000 0.500000 0.723539 Mn\n0.500000 0.000000 0.276461 Mn\n0.243990 0.743990 0.677914 O\n0.756010 0.743990 0.677914 O\n0.243990 0.256010 0.677914 O\n0.756010 0.256010 0.677914 O\n0.256010 0.756010 0.322086 O\n0.743990 0.756010 0.322086 O\n0.256010 0.243990 0.322086 O\n0.743990 0.243990 0.322086 O\n0.000000 0.500000 0.993779 O\n0.500000 0.000000 0.006221 O\n",
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"volume": 246.0458160051272,
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"formula_full": "Ba2 Er2 Mn4 O10",
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"spacegroup": 129
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{
"id": "mp-1032583",
"created_at": "2022-09-04T14:39:28.563640Z",
"structure_string": "Sr1 Y1 Mg6 O8\n1.0\n9.184759 0.000000 0.000000\n0.000000 4.613130 0.000000\n0.000000 0.000000 4.613130\nSr Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253622 0.000000 0.500000 Mg\n0.746378 -0.000000 0.500000 Mg\n0.253622 0.500000 0.000000 Mg\n0.746378 0.500000 -0.000000 Mg\n0.239415 0.000000 0.000000 O\n0.760585 -0.000000 -0.000000 O\n0.248978 0.500000 0.500000 O\n0.751022 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"formula_full": "Sr1 Y1 Mg6 O8",
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{
"id": "mp-1174621",
"created_at": "2022-09-04T14:39:28.563514Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.032551 0.000000 0.000000\n0.836965 6.542370 0.000000\n1.780037 0.291416 7.542407\nLi Mn Co O\n8 2 4 14\ndirect\n0.922335 0.147411 0.638393 Li\n0.651229 0.704648 0.225853 Li\n0.502291 0.993473 0.499276 Li\n0.228282 0.569360 0.071134 Li\n0.061200 0.851773 0.364745 Li\n0.783165 0.433528 0.924721 Li\n0.365504 0.294425 0.776840 Li\n0.713987 0.576544 0.575880 Li\n0.998705 0.998389 0.000187 Mn\n0.145167 0.711709 0.710680 Mn\n0.419133 0.145212 0.149721 Co\n0.843208 0.291881 0.298029 Co\n0.570848 0.855793 0.855436 Co\n0.275393 0.439991 0.426968 Co\n0.251985 0.980300 0.765366 O\n0.983880 0.555875 0.319110 O\n0.831438 0.851703 0.629614 O\n0.542324 0.419014 0.179304 O\n0.374241 0.712433 0.478665 O\n0.099728 0.261193 0.039646 O\n0.682830 0.120860 0.905827 O\n0.606462 0.284300 0.519061 O\n0.310320 0.869855 0.087083 O\n0.188336 0.146908 0.381023 O\n0.887877 0.735865 0.949030 O\n0.759818 0.001814 0.231516 O\n0.447301 0.598441 0.817898 O\n0.053015 0.447302 0.678993 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"created_at": "2022-09-04T14:39:28.560944Z",
"structure_string": "Rb2 Sc2 Cl6\n1.0\n3.734139 -6.467718 0.000000\n3.734139 6.467718 0.000000\n0.000000 0.000000 5.962865\nRb Sc Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.164101 0.328203 0.250000 Cl\n0.835899 0.671797 0.750000 Cl\n0.671797 0.835899 0.250000 Cl\n0.328203 0.164101 0.750000 Cl\n0.164101 0.835899 0.250000 Cl\n0.835899 0.164101 0.750000 Cl\n",
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"formula_full": "Rb2 Sc2 Cl6",
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{
"id": "mp-1188210",
"created_at": "2022-09-04T14:39:28.560427Z",
"structure_string": "Ce2 Fe12 Co5\n1.0\n4.836684 -4.211454 0.000000\n4.836684 4.211454 0.000000\n1.169637 0.000000 6.305697\nCe Fe Co\n2 12 5\ndirect\n0.654873 0.654873 0.654873 Ce\n0.345127 0.345127 0.345127 Ce\n0.710111 0.289889 0.000000 Fe\n0.000000 0.710111 0.289889 Fe\n0.289889 0.000000 0.710111 Fe\n0.000000 0.289889 0.710111 Fe\n0.710111 0.000000 0.289889 Fe\n0.289889 0.710111 0.000000 Fe\n0.340512 0.340512 0.847551 Fe\n0.847551 0.340512 0.340512 Fe\n0.340512 0.847551 0.340512 Fe\n0.659488 0.659488 0.152449 Fe\n0.152449 0.659488 0.659488 Fe\n0.659488 0.152449 0.659488 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.907298 0.907298 0.907298 Co\n0.092702 0.092702 0.092702 Co\n",
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{
"id": "mp-1102268",
"created_at": "2022-09-04T14:39:28.558212Z",
"structure_string": "Y4 Si4 Ir4\n1.0\n4.238546 0.000000 0.000000\n0.000000 6.866414 0.000000\n0.000000 0.000000 7.505181\nY Si Ir\n4 4 4\ndirect\n0.250000 0.003845 0.312679 Y\n0.250000 0.503845 0.187321 Y\n0.750000 0.996155 0.687321 Y\n0.750000 0.496155 0.812679 Y\n0.250000 0.297780 0.608777 Si\n0.250000 0.797780 0.891223 Si\n0.750000 0.702220 0.391223 Si\n0.750000 0.202220 0.108777 Si\n0.250000 0.157148 0.933661 Ir\n0.250000 0.657148 0.566339 Ir\n0.750000 0.842852 0.066339 Ir\n0.750000 0.342852 0.433661 Ir\n",
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"formula_full": "Y4 Si4 Ir4",
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}