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{
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"results": [
{
"id": "mp-1245664",
"created_at": "2022-09-04T14:46:27.279260Z",
"structure_string": "Zr2 Cr1 N3\n1.0\n6.496223 -0.097357 0.013933\n0.787274 3.003981 0.000000\n11.199069 -2.935018 3.484019\nZr Cr N\n2 1 3\ndirect\n0.000000 0.000000 0.649668 Zr\n0.000000 0.000000 0.350332 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.831486 N\n0.000000 0.000000 0.168514 N\n",
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"N"
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},
{
"id": "mp-1367763",
"created_at": "2022-09-04T14:39:30.999175Z",
"structure_string": "Mg4 Mo2 W2 O12\n1.0\n5.343498 0.000000 -0.002667\n0.000000 5.427547 0.000000\n0.021323 0.000000 7.787217\nMg Mo W O\n4 2 2 12\ndirect\n0.009253 0.037033 0.252357 Mg\n0.490747 0.537034 0.247643 Mg\n0.990748 0.962968 0.747643 Mg\n0.509252 0.462967 0.752357 Mg\n0.500000 0.000000 0.000000 Mo\n0.000001 0.499999 0.500000 Mo\n0.500000 0.000000 0.499999 W\n0.000000 0.499999 0.000000 W\n0.658262 0.316569 0.426562 O\n0.841738 0.816570 0.073438 O\n0.341737 0.683431 0.573438 O\n0.158263 0.183430 0.926562 O\n0.181329 0.161646 0.565736 O\n0.318671 0.661645 0.934264 O\n0.818672 0.838354 0.434264 O\n0.681328 0.338355 0.065736 O\n0.128885 0.405894 0.241318 O\n0.371116 0.905895 0.258681 O\n0.628885 0.094105 0.741319 O\n0.871116 0.594106 0.758682 O\n",
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"formula_full": "Mg4 Mo2 W2 O12",
"formula_reduced": "Mg2MoWO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:26.539000Z",
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},
{
"id": "mp-1099698",
"created_at": "2022-09-04T14:42:54.363714Z",
"structure_string": "La4 Sm4 Co7 Ag1 O24\n1.0\n5.434674 5.428900 0.000000\n-5.434674 5.428900 0.000000\n0.000000 0.019395 7.654595\nLa Sm Co Ag O\n4 4 7 1 24\ndirect\n0.748562 0.251667 0.247743 La\n0.251876 0.251876 0.247336 La\n0.251667 0.748562 0.247743 La\n0.748297 0.748297 0.752225 La\n0.747933 0.747933 0.247395 Sm\n0.747935 0.251688 0.752615 Sm\n0.251821 0.251821 0.752065 Sm\n0.251688 0.747935 0.752615 Sm\n0.999984 0.499960 0.999111 Co\n0.499860 0.499860 0.998740 Co\n0.999957 0.999957 0.999270 Co\n0.499960 0.999984 0.999111 Co\n0.000141 0.499957 0.499919 Co\n0.500013 0.500013 0.500288 Co\n0.499957 0.000141 0.499919 Co\n0.000059 0.000059 0.499647 Ag\n0.997547 0.502175 0.249098 O\n0.503075 0.503075 0.251247 O\n0.997083 0.997083 0.237851 O\n0.502175 0.997547 0.249098 O\n0.002356 0.497931 0.750836 O\n0.497068 0.497068 0.748121 O\n0.002865 0.002865 0.761401 O\n0.497931 0.002356 0.750836 O\n0.000013 0.250902 0.995442 O\n0.500707 0.246057 0.994881 O\n0.000079 0.749077 0.999562 O\n0.499501 0.753993 0.000393 O\n0.999895 0.262320 0.506500 O\n0.500009 0.251745 0.505022 O\n0.999986 0.737715 0.500874 O\n0.499840 0.748280 0.500222 O\n0.753993 0.499501 0.000393 O\n0.246057 0.500707 0.994881 O\n0.749077 0.000079 0.999562 O\n0.250902 0.000013 0.995442 O\n0.748280 0.499840 0.500222 O\n0.251745 0.500009 0.505022 O\n0.737715 0.999986 0.500874 O\n0.262320 0.999895 0.506500 O\n",
"nsites": 40,
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"elements": [
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"Sm",
"Co",
"Ag",
"O"
],
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"density": 7.578511920864988,
"density_atomic": 0.08855690671468512,
"volume": 451.68696021500625,
"volume_molar": 6.800306134678218,
"formula_full": "La4 Sm4 Co7 Ag1 O24",
"formula_reduced": "La4Sm4Co7AgO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -305.08527727,
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"updated_at": "2021-11-28T01:35:59.246000Z",
"spacegroup": 8
},
{
"id": "mp-1207884",
"created_at": "2022-09-04T14:39:20.927932Z",
"structure_string": "Zn16 Fe16 P16 O80\n1.0\n-9.262497 0.000000 3.053823\n-0.105097 0.000000 -12.080891\n0.000000 -12.879851 0.000000\nZn Fe P O\n16 16 16 80\ndirect\n0.295702 0.806291 0.760084 Zn\n0.704298 0.193709 0.239916 Zn\n0.704298 0.693709 0.260084 Zn\n0.295702 0.306291 0.739916 Zn\n0.545150 0.905331 0.569611 Zn\n0.454850 0.094669 0.430389 Zn\n0.454850 0.594669 0.069611 Zn\n0.545150 0.405331 0.930389 Zn\n0.959962 0.587932 0.180450 Zn\n0.040038 0.412068 0.819550 Zn\n0.040038 0.912068 0.680450 Zn\n0.959962 0.087932 0.319550 Zn\n0.800422 0.803217 0.488716 Zn\n0.199578 0.196783 0.511284 Zn\n0.199578 0.696783 0.988716 Zn\n0.800422 0.303217 0.011284 Zn\n0.478082 0.613362 0.569544 Fe\n0.521918 0.386638 0.430456 Fe\n0.521918 0.886638 0.069544 Fe\n0.478082 0.113362 0.930456 Fe\n0.778547 0.800385 0.007247 Fe\n0.221453 0.199615 0.992753 Fe\n0.221453 0.699615 0.507247 Fe\n0.778547 0.300385 0.492753 Fe\n0.980340 0.620962 0.678362 Fe\n0.019660 0.379038 0.321638 Fe\n0.019660 0.879038 0.178362 Fe\n0.980340 0.120962 0.821638 Fe\n0.716537 0.697918 0.740276 Fe\n0.283463 0.302082 0.259724 Fe\n0.283463 0.802082 0.240276 Fe\n0.716537 0.197918 0.759724 Fe\n0.879054 0.577478 0.926462 P\n0.120946 0.422522 0.073538 P\n0.120946 0.922522 0.426462 P\n0.879054 0.077478 0.573538 P\n0.884928 0.573139 0.422531 P\n0.115072 0.426861 0.577469 P\n0.115072 0.926861 0.922531 P\n0.884928 0.073139 0.077469 P\n0.379642 0.574637 0.826472 P\n0.620358 0.425363 0.173528 P\n0.620358 0.925363 0.326472 P\n0.379642 0.074637 0.673528 P\n0.618666 0.921662 0.821963 P\n0.381334 0.078338 0.178037 P\n0.381334 0.578338 0.321963 P\n0.618666 0.421662 0.678037 P\n0.470819 0.546312 0.914560 O\n0.529181 0.453688 0.085440 O\n0.529181 0.953688 0.414560 O\n0.470819 0.046312 0.585440 O\n0.989099 0.619426 0.515736 O\n0.010901 0.380574 0.484264 O\n0.010901 0.880574 0.015736 O\n0.989099 0.119426 0.984264 O\n0.916090 0.754112 0.707853 O\n0.083910 0.245888 0.292147 O\n0.083910 0.745888 0.207853 O\n0.916090 0.254112 0.792147 O\n0.758836 0.465836 0.457860 O\n0.241164 0.534164 0.542140 O\n0.241164 0.034164 0.957860 O\n0.758836 0.965836 0.042140 O\n0.483377 0.615593 0.731213 O\n0.516623 0.384407 0.268787 O\n0.516623 0.884407 0.231213 O\n0.483377 0.115593 0.768787 O\n0.681355 0.826105 0.359319 O\n0.318645 0.173895 0.640681 O\n0.318645 0.673895 0.859319 O\n0.681355 0.326105 0.140681 O\n0.799445 0.669712 0.908087 O\n0.200555 0.330288 0.091913 O\n0.200555 0.830288 0.408087 O\n0.799445 0.169712 0.591913 O\n0.510965 0.879304 0.731124 O\n0.489035 0.120696 0.268876 O\n0.489035 0.620696 0.231124 O\n0.510965 0.379304 0.768876 O\n0.825991 0.672017 0.386854 O\n0.174009 0.327983 0.613146 O\n0.174009 0.827983 0.886854 O\n0.825991 0.172017 0.113146 O\n0.983754 0.115545 0.479599 O\n0.016246 0.884455 0.520401 O\n0.016246 0.384455 0.979599 O\n0.983754 0.615545 0.020401 O\n0.738021 0.535889 0.707932 O\n0.261979 0.464111 0.292068 O\n0.261979 0.964111 0.207932 O\n0.738021 0.035889 0.792068 O\n0.976431 0.567670 0.832202 O\n0.023569 0.432330 0.167798 O\n0.023569 0.932330 0.332202 O\n0.976431 0.067670 0.667798 O\n0.826815 0.782135 0.152052 O\n0.173185 0.217865 0.847948 O\n0.173185 0.717865 0.652052 O\n0.826815 0.282135 0.347948 O\n0.256127 0.964528 0.704309 O\n0.743873 0.035472 0.295691 O\n0.743873 0.535472 0.204309 O\n0.256127 0.464528 0.795691 O\n0.672217 0.709472 0.592962 O\n0.327783 0.290528 0.407038 O\n0.327783 0.790528 0.092962 O\n0.672217 0.209472 0.907038 O\n0.975595 0.537799 0.336589 O\n0.024405 0.462201 0.663411 O\n0.024405 0.962201 0.836589 O\n0.975595 0.037799 0.163411 O\n0.420486 0.748477 0.541354 O\n0.579514 0.251523 0.458646 O\n0.579514 0.751523 0.041354 O\n0.420486 0.248477 0.958646 O\n0.694371 0.827851 0.844071 O\n0.305629 0.172149 0.155929 O\n0.305629 0.672149 0.344071 O\n0.694371 0.327851 0.655929 O\n0.765274 0.957834 0.554297 O\n0.234726 0.042166 0.445703 O\n0.234726 0.542166 0.054297 O\n0.765274 0.457834 0.945703 O\n0.528083 0.944341 0.916258 O\n0.471917 0.055659 0.083742 O\n0.471917 0.555659 0.416258 O\n0.528083 0.444341 0.583742 O\n",
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"elements": [
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],
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"density": 4.268702294217004,
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"volume": 1445.3789951303972,
"volume_molar": 6.800215437673911,
"formula_full": "Zn16 Fe16 P16 O80",
"formula_reduced": "ZnFePO5",
"formula_anonymous": "ABCD5",
"energy": -917.58191885,
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"spacegroup": 14
},
{
"id": "mp-764938",
"created_at": "2022-09-04T14:42:25.327833Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.287204 0.000000 0.000000\n-0.030804 -9.071023 0.000000\n2.527658 4.489694 10.124084\nLi Fe B O\n3 8 8 24\ndirect\n0.600446 0.944985 0.904169 Li\n0.935114 0.569763 0.165498 Li\n0.674963 0.332976 0.652215 Li\n0.406250 0.734890 0.126708 Fe\n0.098385 0.774514 0.875661 Fe\n0.847683 0.859966 0.383501 Fe\n0.651304 0.653385 0.628375 Fe\n0.349290 0.353566 0.372944 Fe\n0.152809 0.150184 0.628853 Fe\n0.901914 0.214897 0.131887 Fe\n0.593675 0.274065 0.880150 Fe\n0.651895 0.985532 0.633218 B\n0.889357 0.883466 0.123616 B\n0.138534 0.482278 0.624959 B\n0.404982 0.406058 0.130093 B\n0.849861 0.518821 0.378674 B\n0.594443 0.603971 0.871835 B\n0.353561 0.020581 0.375015 B\n0.109012 0.109082 0.881903 B\n0.120577 0.850173 0.085441 O\n0.473662 0.877854 0.325622 O\n0.234387 0.980057 0.885528 O\n0.547554 0.859451 0.648503 O\n0.856442 0.969933 0.572356 O\n0.795664 0.777560 0.172449 O\n0.280875 0.540019 0.131834 O\n0.027974 0.628891 0.662707 O\n0.693845 0.710750 0.827317 O\n0.631659 0.525562 0.430977 O\n0.927346 0.645649 0.354951 O\n0.396609 0.652576 0.935622 O\n0.634994 0.374751 0.083385 O\n0.380593 0.474285 0.587316 O\n0.304616 0.304571 0.177301 O\n0.976452 0.379082 0.343135 O\n0.690390 0.457670 0.850229 O\n0.220552 0.219195 0.845608 O\n0.131770 0.013707 0.418490 O\n0.459660 0.162740 0.385448 O\n0.021273 0.351075 0.626658 O\n0.752719 0.002695 0.106020 O\n0.557235 0.138500 0.679343 O\n0.864969 0.135352 0.915888 O\n",
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],
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"formula_full": "Li3 Fe8 B8 O24",
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"spacegroup": 1
},
{
"id": "mp-690650",
"created_at": "2022-09-04T14:40:40.730994Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n7.088441 0.000000 0.000000\n0.000000 6.438969 0.000000\n0.000000 5.808091 6.432417\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.931972 0.201819 0.195481 H\n0.568028 0.201819 0.695481 H\n0.068028 0.798181 0.804519 H\n0.431972 0.798181 0.304519 H\n0.652434 0.755820 0.356112 H\n0.847566 0.755820 0.856112 H\n0.347566 0.244180 0.643888 H\n0.152434 0.244180 0.143888 H\n0.620179 0.354039 0.919302 Cl\n0.879821 0.354039 0.419302 Cl\n0.379821 0.645961 0.080698 Cl\n0.120179 0.645961 0.580698 Cl\n0.733465 0.216957 0.847898 O\n0.766535 0.216957 0.347898 O\n0.266535 0.783043 0.152102 O\n0.233465 0.783043 0.652102 O\n0.661591 0.680228 0.775672 O\n0.838409 0.680228 0.275672 O\n0.338409 0.319772 0.224328 O\n0.161591 0.319772 0.724328 O\n0.531213 0.809184 0.380126 O\n0.968787 0.809184 0.880126 O\n0.468787 0.190816 0.619874 O\n0.031213 0.190816 0.119874 O\n",
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"spacegroup": 14
},
{
"id": "mp-23969",
"created_at": "2022-09-04T14:47:33.338034Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n4.108667 3.534288 0.000000\n-4.108667 3.534288 0.000000\n0.000000 3.352028 6.998540\nZn H Se O\n2 4 2 10\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.967895 0.864659 0.204093 H\n0.135341 0.032105 0.295907 H\n0.032105 0.135341 0.795907 H\n0.864659 0.967895 0.704093 H\n0.412681 0.587319 0.750000 Se\n0.587319 0.412681 0.250000 Se\n0.283455 0.689514 0.579125 O\n0.310486 0.716545 0.920875 O\n0.716545 0.310486 0.420875 O\n0.689514 0.283455 0.079125 O\n0.312820 0.253121 0.845041 O\n0.746879 0.687180 0.654959 O\n0.687180 0.746879 0.154959 O\n0.253121 0.312820 0.345041 O\n0.876727 0.123273 0.750000 O\n0.123273 0.876727 0.250000 O\n",
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],
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"density": 3.6989667757280458,
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"volume": 203.2545726969196,
"volume_molar": 6.800153593858348,
"formula_full": "Zn2 H4 Se2 O10",
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"formula_anonymous": "ABC2D5",
"energy": -96.87706472,
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