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{
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{
"id": "mp-31760",
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"structure_string": "Sr8 Ta4 Fe4 O24\n1.0\n0.000000 5.667175 0.000000\n-5.678529 0.000000 8.006480\n5.679620 0.000000 8.005158\nSr Ta Fe O\n8 4 4 24\ndirect\n0.487398 0.123457 0.626212 Sr\n0.487398 0.623457 0.126212 Sr\n0.987398 0.876543 0.873788 Sr\n0.987398 0.376543 0.373788 Sr\n0.012602 0.123457 0.126212 Sr\n0.012602 0.623457 0.626212 Sr\n0.512602 0.876543 0.373788 Sr\n0.512602 0.376543 0.873788 Sr\n0.000000 0.750000 0.250000 Ta\n0.000000 0.250000 0.750000 Ta\n0.500000 0.250000 0.250000 Ta\n0.500000 0.750000 0.750000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.494926 0.651311 0.601239 O\n0.494926 0.151311 0.101239 O\n0.994926 0.848689 0.398761 O\n0.994926 0.348689 0.898761 O\n0.505074 0.348689 0.398761 O\n0.505074 0.848689 0.898761 O\n0.005074 0.151311 0.601239 O\n0.005074 0.651311 0.101239 O\n0.233827 0.877529 0.648613 O\n0.233827 0.377529 0.148613 O\n0.733827 0.122471 0.851387 O\n0.733827 0.622471 0.351387 O\n0.766173 0.122471 0.351387 O\n0.766173 0.622471 0.851387 O\n0.266173 0.877529 0.148613 O\n0.266173 0.377529 0.648613 O\n0.770696 0.895691 0.130105 O\n0.770696 0.395691 0.630105 O\n0.270696 0.104309 0.369895 O\n0.270696 0.604309 0.869895 O\n0.229304 0.104309 0.869895 O\n0.229304 0.604309 0.369895 O\n0.729304 0.895691 0.630105 O\n0.729304 0.395691 0.130105 O\n",
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},
{
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"structure_string": "Ba2 Mo4 P8 O28\n1.0\n7.640368 -0.019813 1.319456\n-0.114953 7.639529 1.319456\n0.014399 0.014580 10.086716\nBa Mo P O\n2 4 8 28\ndirect\n0.000000 0.499999 0.000000 Ba\n0.500000 0.000000 0.500001 Ba\n0.000000 0.999999 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.454799 0.545202 0.250000 Mo\n0.545202 0.454799 0.750000 Mo\n0.820614 0.731864 0.300098 P\n0.268137 0.179387 0.199903 P\n0.179387 0.268136 0.699903 P\n0.731864 0.820613 0.800098 P\n0.747756 0.366977 0.443823 P\n0.633023 0.252245 0.056177 P\n0.252245 0.633023 0.556177 P\n0.366976 0.747756 0.943823 P\n0.946335 0.776409 0.163578 O\n0.223591 0.053666 0.336421 O\n0.053666 0.223591 0.836422 O\n0.776408 0.946334 0.663578 O\n0.625711 0.741235 0.289852 O\n0.258764 0.374289 0.210149 O\n0.374289 0.258764 0.710148 O\n0.741236 0.625711 0.789852 O\n0.851611 0.834766 0.409531 O\n0.165235 0.148388 0.090468 O\n0.148388 0.165235 0.590468 O\n0.834765 0.851612 0.909531 O\n0.864152 0.525522 0.343915 O\n0.474478 0.135848 0.156086 O\n0.387982 0.739785 0.091287 O\n0.260215 0.612019 0.408713 O\n0.612019 0.260215 0.908713 O\n0.739784 0.387982 0.591287 O\n0.362256 0.565682 0.900985 O\n0.434318 0.637743 0.599014 O\n0.637743 0.434318 0.099014 O\n0.135848 0.474478 0.656086 O\n0.200510 0.841928 0.911486 O\n0.158072 0.799490 0.588514 O\n0.799489 0.158071 0.088514 O\n0.841928 0.200511 0.411485 O\n0.525522 0.864152 0.843914 O\n0.565682 0.362257 0.400985 O\n",
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"density_atomic": 0.07137613752900443,
"volume": 588.4319529469196,
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"formula_full": "Ba2 Mo4 P8 O28",
"formula_reduced": "BaMo2(P2O7)2",
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"spacegroup": 15
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{
"id": "mp-1099887",
"created_at": "2022-09-04T14:46:00.485551Z",
"structure_string": "La7 Sm1 Mn5 Fe3 O24\n1.0\n5.536541 5.535434 0.000000\n-5.536541 5.535434 0.000000\n0.000000 0.004187 7.842366\nLa Sm Mn Fe O\n7 1 5 3 24\ndirect\n0.751706 0.248376 0.245495 La\n0.248840 0.248840 0.245815 La\n0.751541 0.248251 0.754548 La\n0.248212 0.248212 0.754813 La\n0.248376 0.751706 0.245495 La\n0.751184 0.751184 0.754244 La\n0.248251 0.751541 0.754548 La\n0.752057 0.752057 0.244583 Sm\n0.999597 0.999597 0.499543 Mn\n0.500422 0.999566 0.499602 Mn\n0.500442 0.500442 0.000491 Mn\n0.999566 0.500422 0.499602 Mn\n0.500414 0.500414 0.499617 Mn\n0.999720 0.999720 0.000280 Fe\n0.500353 0.999718 0.000303 Fe\n0.999718 0.500353 0.000303 Fe\n0.999897 0.244940 0.999846 O\n0.500171 0.257614 0.000180 O\n0.999845 0.249878 0.499794 O\n0.500197 0.250169 0.499774 O\n0.998047 0.755138 0.002198 O\n0.501753 0.742582 0.001796 O\n0.998359 0.750108 0.498378 O\n0.501517 0.749833 0.498504 O\n0.998211 0.998211 0.250385 O\n0.501627 0.998213 0.257812 O\n0.999705 0.999705 0.749422 O\n0.500166 0.999853 0.742134 O\n0.998213 0.501627 0.257812 O\n0.501584 0.501584 0.248549 O\n0.999853 0.500166 0.742134 O\n0.500194 0.500194 0.751531 O\n0.755138 0.998047 0.002198 O\n0.244940 0.999897 0.999846 O\n0.750108 0.998359 0.498378 O\n0.249878 0.999845 0.499794 O\n0.742582 0.501753 0.001796 O\n0.257614 0.500171 0.000180 O\n0.749833 0.501517 0.498504 O\n0.250169 0.500197 0.499774 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.732453841040163,
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"volume": 480.6924487150042,
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"formula_full": "La7 Sm1 Mn5 Fe3 O24",
"formula_reduced": "La7SmMn5(FeO8)3",
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"spacegroup": 8
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{
"id": "mp-1228615",
"created_at": "2022-09-04T14:43:11.211041Z",
"structure_string": "Ba1 Nb6 Bi6 Pb2 O27\n1.0\n3.959705 0.000000 0.000000\n0.000000 3.959705 0.000000\n-1.979852 -1.979852 38.220489\nBa Nb Bi Pb O\n1 6 6 2 27\ndirect\n0.166667 0.166667 0.333333 Ba\n0.637087 0.637087 0.274173 Nb\n0.304153 0.304153 0.608307 Nb\n0.970823 0.970823 0.941645 Nb\n0.029180 0.029180 0.058360 Nb\n0.696247 0.696247 0.392493 Nb\n0.362510 0.362510 0.725022 Nb\n0.099482 0.099482 0.198963 Bi\n0.766252 0.766252 0.532505 Bi\n0.432896 0.432896 0.865792 Bi\n0.567081 0.567081 0.134162 Bi\n0.233852 0.233852 0.467703 Bi\n0.900437 0.900437 0.800875 Bi\n0.833324 0.833324 0.666649 Pb\n0.500009 0.500009 0.000018 Pb\n0.612216 0.612216 0.224432 O\n0.279193 0.279193 0.558386 O\n0.945867 0.945867 0.891736 O\n0.054141 0.054141 0.108280 O\n0.721117 0.721117 0.442235 O\n0.387466 0.387466 0.774931 O\n0.083294 0.583294 0.166590 O\n0.750039 0.250039 0.500077 O\n0.416667 0.916667 0.833333 O\n0.583294 0.083294 0.166590 O\n0.250039 0.750039 0.500077 O\n0.916667 0.416667 0.833333 O\n0.140068 0.640068 0.280136 O\n0.807153 0.307153 0.614304 O\n0.473833 0.973833 0.947668 O\n0.640068 0.140068 0.280136 O\n0.307153 0.807153 0.614304 O\n0.973833 0.473833 0.947668 O\n0.526181 0.026181 0.052362 O\n0.193265 0.693265 0.386531 O\n0.859500 0.359500 0.718999 O\n0.026181 0.526181 0.052362 O\n0.693265 0.193265 0.386531 O\n0.359500 0.859500 0.718999 O\n0.000031 0.000031 0.000062 O\n0.666667 0.666667 0.333333 O\n0.333302 0.333302 0.666605 O\n",
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"formula_full": "Ba1 Nb6 Bi6 Pb2 O27",
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{
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"created_at": "2022-09-04T14:40:29.915544Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n13.346507 0.000000 0.000000\n0.000000 5.048948 0.000000\n0.000000 4.695881 8.070040\nLi Ni P O\n8 4 8 28\ndirect\n0.108035 0.963476 0.866765 Li\n0.699183 0.423236 0.835142 Li\n0.199183 0.576764 0.664858 Li\n0.608035 0.036524 0.633235 Li\n0.391965 0.963476 0.366765 Li\n0.800817 0.423236 0.335142 Li\n0.300817 0.576764 0.164858 Li\n0.891965 0.036524 0.133235 Li\n0.836991 0.034711 0.759291 Ni\n0.336991 0.965289 0.740709 Ni\n0.663009 0.034711 0.259291 Ni\n0.163009 0.965289 0.240709 Ni\n0.679245 0.734265 0.033192 P\n0.029131 0.474131 0.224964 P\n0.529131 0.525869 0.275036 P\n0.179245 0.265735 0.466808 P\n0.320755 0.265735 0.966808 P\n0.970869 0.525869 0.775036 P\n0.820755 0.734265 0.533192 P\n0.470869 0.474131 0.724964 P\n0.964714 0.781150 0.820130 O\n0.561656 0.699960 0.076430 O\n0.108328 0.729198 0.130400 O\n0.731096 0.800827 0.158901 O\n0.287898 0.572042 0.950392 O\n0.438344 0.300040 0.923570 O\n0.891672 0.270802 0.869600 O\n0.268904 0.199173 0.841099 O\n0.692654 0.003059 0.855255 O\n0.712102 0.427958 0.049608 O\n0.074369 0.403287 0.779965 O\n0.574369 0.596713 0.720035 O\n0.464714 0.218850 0.679870 O\n0.768904 0.800827 0.658901 O\n0.192654 0.996941 0.644745 O\n0.391672 0.729198 0.630400 O\n0.307346 0.996941 0.144745 O\n0.787898 0.427958 0.549608 O\n0.212102 0.572042 0.450392 O\n0.061656 0.300040 0.423570 O\n0.608328 0.270802 0.369600 O\n0.807346 0.003059 0.355255 O\n0.231096 0.199173 0.341099 O\n0.535286 0.781150 0.320130 O\n0.425631 0.403287 0.279965 O\n0.925631 0.596713 0.220035 O\n0.035286 0.218850 0.179870 O\n0.938344 0.699960 0.576430 O\n",
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{
"id": "mp-1228550",
"created_at": "2022-09-04T14:48:02.874862Z",
"structure_string": "Ba10 V6 H2 O26\n1.0\n0.000000 0.000000 -7.967449\n-5.339969 -9.249255 0.000000\n-5.339978 9.249260 0.000000\nBa V H O\n10 6 2 26\ndirect\n0.500755 0.666630 0.333315 Ba\n0.000755 0.333370 0.666685 Ba\n0.499236 0.333371 0.666684 Ba\n0.999236 0.666629 0.333316 Ba\n0.748922 0.247306 0.988957 Ba\n0.748922 0.011034 0.258358 Ba\n0.748922 0.741661 0.752684 Ba\n0.248922 0.752694 0.011043 Ba\n0.248922 0.988966 0.741641 Ba\n0.248922 0.258339 0.247316 Ba\n0.749740 0.966642 0.599265 V\n0.749743 0.400724 0.367360 V\n0.749743 0.632630 0.033351 V\n0.249740 0.033358 0.400735 V\n0.249743 0.599276 0.632640 V\n0.249743 0.367370 0.966649 V\n0.571871 0.000000 0.000001 H\n0.071871 0.000000 0.999999 H\n0.750053 0.873656 0.409535 O\n0.750054 0.590463 0.464125 O\n0.750053 0.535872 0.126331 O\n0.250053 0.126344 0.590465 O\n0.250054 0.409537 0.535875 O\n0.250053 0.464128 0.873669 O\n0.574674 0.907822 0.652720 O\n0.574669 0.347290 0.255108 O\n0.574669 0.744893 0.092173 O\n0.074674 0.092178 0.347280 O\n0.074669 0.652710 0.744892 O\n0.074669 0.255107 0.907827 O\n0.424560 0.091620 0.345701 O\n0.424568 0.654289 0.745913 O\n0.424569 0.254084 0.908384 O\n0.924560 0.908380 0.654299 O\n0.924568 0.345711 0.254087 O\n0.924569 0.745916 0.091616 O\n0.749791 0.154842 0.673272 O\n0.749792 0.326735 0.481578 O\n0.749792 0.518430 0.845153 O\n0.249791 0.845158 0.326728 O\n0.249792 0.673265 0.518422 O\n0.249792 0.481570 0.154847 O\n0.694101 0.000001 0.000002 O\n0.194101 0.999999 0.999998 O\n",
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{
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