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{
"id": "mp-1228462",
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"structure_string": "Ba3 Sr1 Co2 Cu4 S4 O4\n1.0\n4.016461 0.000000 0.000000\n0.000000 4.016461 0.000000\n0.000000 0.000000 19.101312\nBa Sr Co Cu S O\n3 1 2 4 4 4\ndirect\n0.000000 0.000000 0.596617 Ba\n0.000000 0.000000 0.401934 Ba\n0.500000 0.500000 0.904534 Ba\n0.500000 0.500000 0.093136 Sr\n0.000000 0.000000 0.004957 Co\n0.500000 0.500000 0.499604 Co\n0.500000 0.000000 0.247715 Cu\n0.000000 0.500000 0.749627 Cu\n0.000000 0.500000 0.247715 Cu\n0.500000 0.000000 0.749627 Cu\n0.500000 0.500000 0.319955 S\n0.000000 0.000000 0.818452 S\n0.000000 0.000000 0.176859 S\n0.500000 0.500000 0.678718 S\n0.000000 0.500000 0.005335 O\n0.500000 0.000000 0.499939 O\n0.500000 0.000000 0.005335 O\n0.000000 0.500000 0.499939 O\n",
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{
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"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
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{
"id": "mp-1354539",
"created_at": "2022-09-04T14:40:10.819565Z",
"structure_string": "Li4 Ti1 Ni3 Sn2 P6 O24\n1.0\n-8.441285 0.000000 0.000000\n4.214083 7.396092 0.000000\n-0.051914 -4.771373 -7.796341\nLi Ti Ni Sn P O\n4 1 3 2 6 24\ndirect\n0.395856 0.863698 0.322232 Li\n0.634296 0.090406 0.833247 Li\n0.904120 0.711488 0.840018 Li\n0.297292 0.349866 0.842008 Li\n0.856209 0.159648 0.551072 Ti\n0.155006 0.849611 0.464652 Ni\n0.322500 0.652200 0.001842 Ni\n0.656958 0.347736 0.954216 Ni\n0.008403 0.985180 0.069405 Sn\n0.475359 0.498122 0.423135 Sn\n0.456834 0.252478 0.237093 P\n0.750072 0.966615 0.246836 P\n0.959040 0.457679 0.741390 P\n0.242595 0.042151 0.739809 P\n0.539015 0.758763 0.731405 P\n0.037172 0.546345 0.239885 P\n0.515021 0.811585 0.858718 O\n0.151430 0.450575 0.882169 O\n0.260774 0.099069 0.266064 O\n0.186428 0.843369 0.878441 O\n0.611061 0.203333 0.404811 O\n0.466661 0.455071 0.203492 O\n0.890783 0.878748 0.278842 O\n0.546118 0.807469 0.243599 O\n0.984096 0.612313 0.574087 O\n0.202774 0.524672 0.225401 O\n0.853903 0.256541 0.709028 O\n0.219036 0.031300 0.571583 O\n0.810771 0.036507 0.397177 O\n0.117354 0.749081 0.256845 O\n0.828174 0.476887 0.800345 O\n0.990025 0.397735 0.408565 O\n0.445103 0.176796 0.800942 O\n0.104545 0.139855 0.707383 O\n0.528560 0.552800 0.798789 O\n0.392677 0.792205 0.554031 O\n0.749872 0.123522 0.072860 O\n0.743607 0.894331 0.706122 O\n0.868561 0.539112 0.080319 O\n0.464940 0.238139 0.082138 O\n",
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"formula_full": "Li4 Ti1 Ni3 Sn2 P6 O24",
"formula_reduced": "Li4TiNi3Sn2(PO4)6",
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{
"id": "mp-1233586",
"created_at": "2022-09-04T14:45:26.691252Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n6.949842 0.125991 -2.525802\n-0.452524 7.760199 -1.351034\n0.105597 0.225141 10.686869\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.802973 0.079584 0.774048 K\n0.246754 0.945593 0.214137 K\n0.645498 0.740133 0.938888 Mg\n0.672062 0.333716 0.344377 Fe\n0.330691 0.666174 0.653493 Fe\n0.460140 0.446711 0.001459 Fe\n0.015900 0.996098 0.500024 Fe\n0.674398 0.726440 0.514542 P\n0.343748 0.270654 0.490833 P\n0.322955 0.048752 0.830287 P\n0.706727 0.939626 0.188660 P\n0.036460 0.583337 0.830098 P\n0.933710 0.437893 0.157074 P\n0.738610 0.555497 0.458717 O\n0.273199 0.437817 0.540467 O\n0.818228 0.876820 0.546627 O\n0.195824 0.122565 0.441068 O\n0.607543 0.103631 0.213732 O\n0.441354 0.887534 0.816324 O\n0.452823 0.202902 0.903160 O\n0.567959 0.792959 0.105175 O\n0.882059 0.898314 0.299735 O\n0.158206 0.074182 0.704489 O\n0.884169 0.367984 0.263483 O\n0.085835 0.654895 0.725691 O\n0.784665 0.514311 0.048339 O\n0.177316 0.534930 0.954428 O\n0.444798 0.274078 0.387944 O\n0.599090 0.722326 0.629444 O\n0.847149 0.202883 0.481233 F\n0.180844 0.806114 0.507412 F\n0.498639 0.436759 0.190716 F\n0.482341 0.549379 0.838448 F\n0.806447 0.964509 0.067726 F\n0.210317 0.008807 0.930745 F\n0.878158 0.436098 0.767136 F\n0.109208 0.566058 0.221602 F\n0.505800 0.213589 0.619263 F\n0.498347 0.775943 0.390749 F\n0.029106 0.288213 0.086566 F\n0.899950 0.724525 0.884164 F\n",
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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{
"id": "mp-1228757",
"created_at": "2022-09-04T14:45:23.001401Z",
"structure_string": "Ba2 Ca1 Eu2 Ti3 Cu2 O14\n1.0\n3.913489 0.000000 0.000000\n0.000000 3.913489 0.000000\n0.000000 0.000000 19.909573\nBa Ca Eu Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.808325 Ba\n0.500000 0.500000 0.189401 Ba\n0.500000 0.500000 0.606667 Ca\n0.500000 0.500000 0.999637 Eu\n0.500000 0.500000 0.401514 Eu\n0.000000 0.000000 0.699787 Ti\n0.000000 0.000000 0.300382 Ti\n0.000000 0.000000 0.502728 Ti\n0.000000 0.000000 0.912153 Cu\n0.000000 0.000000 0.087043 Cu\n0.500000 0.000000 0.923943 O\n0.000000 0.500000 0.923943 O\n0.500000 0.000000 0.076302 O\n0.000000 0.500000 0.076302 O\n0.000000 0.000000 0.794406 O\n0.000000 0.000000 0.205701 O\n0.000000 0.000000 0.596140 O\n0.000000 0.000000 0.402212 O\n0.500000 0.000000 0.691263 O\n0.000000 0.500000 0.691263 O\n0.500000 0.000000 0.308911 O\n0.000000 0.500000 0.308911 O\n0.500000 0.000000 0.496532 O\n0.000000 0.500000 0.496532 O\n",
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"formula_full": "Ba2 Ca1 Eu2 Ti3 Cu2 O14",
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"spacegroup": 99
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{
"id": "mp-764708",
"created_at": "2022-09-04T14:45:26.573835Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.099199 0.000000 0.000000\n0.000000 10.444572 0.000000\n0.000000 0.024626 14.309442\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750333 0.003409 0.667528 Li\n0.248547 0.001361 0.999310 Li\n0.751453 0.001361 0.999310 Li\n0.249668 0.000450 0.333116 Li\n0.750332 0.000450 0.333116 Li\n0.249667 0.003409 0.667528 Li\n0.249522 0.498378 0.500570 Li\n0.750478 0.498378 0.500570 Li\n0.249518 0.499032 0.166791 Li\n0.750482 0.499032 0.166791 Li\n0.250718 0.496909 0.833044 Li\n0.749282 0.496909 0.833044 Li\n0.500000 0.781807 0.492916 Mn\n0.500000 0.781683 0.825759 Mn\n0.000000 0.718480 0.659822 Mn\n0.500000 0.280838 0.007305 Mn\n0.500000 0.781971 0.158572 Fe\n0.000000 0.718173 0.992759 Fe\n0.000000 0.718102 0.325039 Fe\n0.500000 0.280926 0.341287 Fe\n0.500000 0.276480 0.670891 Co\n0.000000 0.222300 0.840346 Co\n0.000000 0.221737 0.504688 Co\n0.000000 0.218367 0.173207 Co\n0.000000 0.908700 0.806243 P\n0.000000 0.905907 0.139740 P\n0.000000 0.908472 0.471312 P\n0.500000 0.593450 0.305737 P\n0.500000 0.589297 0.639384 P\n0.500000 0.594675 0.973602 P\n0.000000 0.404659 0.360213 P\n0.000000 0.405570 0.027932 P\n0.000000 0.402206 0.694609 P\n0.500000 0.095663 0.859109 P\n0.500000 0.094699 0.194312 P\n0.500000 0.097337 0.528226 P\n0.500000 0.956961 0.236350 O\n0.500000 0.959371 0.569423 O\n0.500000 0.958626 0.902216 O\n0.000000 0.903780 0.578538 O\n0.000000 0.902923 0.913908 O\n0.000000 0.902488 0.247125 O\n0.202490 0.835323 0.094980 O\n0.797510 0.835323 0.094980 O\n0.201226 0.838112 0.426071 O\n0.798774 0.838112 0.426071 O\n0.201362 0.838595 0.760797 O\n0.798638 0.838595 0.760797 O\n0.701325 0.659809 0.594379 O\n0.298675 0.659809 0.594379 O\n0.702748 0.664810 0.261744 O\n0.297252 0.664810 0.261744 O\n0.702871 0.665414 0.929644 O\n0.297129 0.665414 0.929644 O\n0.500000 0.595572 0.413009 O\n0.500000 0.596312 0.081273 O\n0.500000 0.594350 0.746693 O\n0.000000 0.542290 0.401786 O\n0.000000 0.544194 0.067696 O\n0.000000 0.540326 0.735920 O\n0.500000 0.456053 0.263978 O\n0.500000 0.457839 0.931411 O\n0.500000 0.450824 0.598984 O\n0.000000 0.401146 0.252885 O\n0.000000 0.400696 0.920496 O\n0.000000 0.399993 0.586678 O\n0.200234 0.335459 0.074088 O\n0.201711 0.333257 0.405302 O\n0.202612 0.332339 0.739611 O\n0.797388 0.332339 0.739611 O\n0.799766 0.335459 0.074088 O\n0.798289 0.333257 0.405302 O\n0.704100 0.165336 0.902589 O\n0.295900 0.165336 0.902589 O\n0.703945 0.165400 0.238224 O\n0.702921 0.168145 0.573237 O\n0.296055 0.165400 0.238224 O\n0.297079 0.168145 0.573237 O\n0.500000 0.098018 0.751585 O\n0.500000 0.098471 0.420559 O\n0.500000 0.095991 0.086955 O\n0.000000 0.046996 0.766383 O\n0.000000 0.044448 0.099260 O\n0.000000 0.047762 0.431830 O\n",
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"density": 3.4644223241376464,
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"volume": 911.5618689640302,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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{
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"structure_string": "Sr4 Ca2 Cu4 Bi4 I2 O16\n1.0\n5.214930 0.000000 0.000000\n0.000000 5.481615 0.000000\n0.000000 0.000000 19.120353\nSr Ca Cu Bi I O\n4 2 4 4 2 16\ndirect\n0.000000 0.496144 0.682122 Sr\n0.500000 0.003856 0.682122 Sr\n0.000000 0.503856 0.317878 Sr\n0.500000 0.996144 0.317878 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.999864 0.583606 Cu\n0.500000 0.500136 0.583606 Cu\n0.000000 0.000136 0.416394 Cu\n0.500000 0.499864 0.416394 Cu\n0.000000 0.032765 0.169509 Bi\n0.500000 0.467235 0.169509 Bi\n0.000000 0.967235 0.830491 Bi\n0.500000 0.532765 0.830491 Bi\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.750000 0.750000 0.584219 O\n0.250000 0.750000 0.584219 O\n0.000000 0.420297 0.183576 O\n0.500000 0.079703 0.183576 O\n0.000000 0.980271 0.277998 O\n0.500000 0.519729 0.277998 O\n0.750000 0.250000 0.415781 O\n0.250000 0.250000 0.415781 O\n0.000000 0.579703 0.816424 O\n0.500000 0.920297 0.816424 O\n0.000000 0.019729 0.722002 O\n0.500000 0.480271 0.722002 O\n0.750000 0.250000 0.582806 O\n0.250000 0.250000 0.582806 O\n0.750000 0.750000 0.417194 O\n0.250000 0.750000 0.417194 O\n",
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{
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{
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"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
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{
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"structure_string": "Ba1 Mg1 V2 Ni3 H2 O10\n1.0\n-0.112729 -6.074436 -0.018736\n4.737818 -2.955224 -2.079817\n5.058552 -2.932275 5.622953\nBa Mg V Ni H O\n1 1 2 3 2 10\ndirect\n0.122250 0.412267 0.456468 Ba\n0.551234 0.749031 0.657886 Mg\n0.546953 0.142786 0.759465 V\n0.455858 0.890847 0.241264 V\n0.016744 0.004129 0.006760 Ni\n0.004880 0.508231 0.005772 Ni\n0.511369 0.501561 0.021051 Ni\n0.146323 0.804262 0.733187 H\n0.763872 0.195765 0.284251 H\n0.207534 0.263291 0.826638 O\n0.713448 0.330769 0.757288 O\n0.802260 0.763355 0.170584 O\n0.297648 0.758734 0.168622 O\n0.699326 0.756282 0.846929 O\n0.314095 0.265355 0.146038 O\n0.338402 0.823921 0.484929 O\n0.586683 0.116597 0.529742 O\n0.201658 0.763016 0.847704 O\n0.813214 0.262301 0.147090 O\n",
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"formula_full": "Ba1 Mg1 V2 Ni3 H2 O10",
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{
"id": "mp-1190639",
"created_at": "2022-09-04T14:45:26.904602Z",
"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
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{
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"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.965202 -0.170283 -0.005713\n-0.174789 6.071790 0.011614\n0.001382 0.013248 7.872648\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.205119 0.653149 0.282246 Li\n0.500905 0.433208 0.748031 La\n0.009665 0.084997 0.256358 La\n0.949412 0.536417 0.525665 Co\n0.500289 0.942620 0.997368 Co\n0.001908 0.516983 0.986970 Sb\n0.493282 0.988106 0.500836 Sb\n0.553129 0.430594 0.240235 Pb\n0.995038 0.980932 0.747996 Pb\n0.587999 0.024929 0.244526 O\n0.111381 0.543151 0.750770 O\n0.426105 0.022631 0.753274 O\n0.948924 0.474174 0.246545 O\n0.186053 0.842234 0.455927 O\n0.728899 0.699810 0.941402 O\n0.777058 0.188767 0.533103 O\n0.250022 0.305915 0.028363 O\n0.320737 0.266575 0.466274 O\n0.782013 0.254092 0.956363 O\n0.638287 0.704269 0.531656 O\n0.188535 0.793947 0.064424 O\n",
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}