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{
"id": "mp-1105298",
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"structure_string": "La4 Cu2 Sb2 S10\n1.0\n-3.782250 3.839906 6.656211\n3.782250 -3.839906 6.656211\n3.782250 3.839906 -6.656211\nLa Cu Sb S\n4 2 2 10\ndirect\n0.782309 0.500000 0.282309 La\n0.282309 0.000000 0.282309 La\n0.415943 0.884284 0.800227 La\n0.915943 0.115716 0.531659 La\n0.316662 0.500000 0.816662 Cu\n0.816662 0.000000 0.816662 Cu\n0.747440 0.579174 0.826614 Sb\n0.247440 0.420826 0.168266 Sb\n0.013237 0.559821 0.775674 S\n0.215854 0.440179 0.453417 S\n0.715854 0.262437 0.775674 S\n0.513237 0.737563 0.453417 S\n0.560317 0.785434 0.135202 S\n0.349768 0.214566 0.774883 S\n0.849768 0.074884 0.135202 S\n0.060317 0.925116 0.774883 S\n0.033169 0.741936 0.275105 S\n0.533169 0.258064 0.291234 S\n",
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{
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"structure_string": "Ca1 Mg14 Mn1 O16\n1.0\n8.628645 0.000000 0.000000\n0.000000 8.628645 0.000000\n0.000000 0.000000 4.339260\nCa Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255485 0.000000 0.500000 Mg\n0.744515 0.000000 0.500000 Mg\n0.248323 0.500000 0.500000 Mg\n0.751677 0.500000 0.500000 Mg\n0.000000 0.255485 0.500000 Mg\n0.500000 0.248323 0.500000 Mg\n0.000000 0.744515 0.500000 Mg\n0.500000 0.751677 0.500000 Mg\n0.251975 0.251975 0.000000 Mg\n0.748025 0.251975 0.000000 Mg\n0.251975 0.748025 0.000000 Mg\n0.748025 0.748025 0.000000 Mg\n0.500000 0.500000 0.000000 Mn\n0.000000 0.262522 0.000000 O\n0.500000 0.245066 0.000000 O\n0.000000 0.737478 0.000000 O\n0.500000 0.754934 0.000000 O\n0.249995 0.249995 0.500000 O\n0.750005 0.249995 0.500000 O\n0.249995 0.750005 0.500000 O\n0.750005 0.750005 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.262522 0.000000 0.000000 O\n0.737478 0.000000 0.000000 O\n0.245066 0.500000 0.000000 O\n0.754934 0.500000 0.000000 O\n",
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"formula_full": "Ca1 Mg14 Mn1 O16",
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{
"id": "mp-755715",
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"structure_string": "Ti1 V3 O8\n1.0\n6.427369 -0.117704 0.056347\n-5.262287 3.692391 -0.056324\n-1.845823 0.601668 6.256396\nTi V O\n1 3 8\ndirect\n0.691660 0.308335 0.278807 Ti\n0.398274 0.601528 0.306797 V\n0.599666 0.400316 0.700810 V\n0.300830 0.699167 0.727076 V\n0.141139 0.858876 0.710086 O\n0.236724 0.763291 0.343318 O\n0.367637 0.632400 0.994329 O\n0.443594 0.556428 0.624664 O\n0.558022 0.442005 0.366173 O\n0.635297 0.364731 0.001007 O\n0.758411 0.241583 0.650581 O\n0.868746 0.131341 0.296351 O\n",
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{
"id": "mp-4579",
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"structure_string": "La2 Si2 Ru2\n1.0\n4.260378 0.000000 0.000000\n0.000000 4.260378 0.000000\n0.000000 0.000000 7.167066\nLa Si Ru\n2 2 2\ndirect\n0.000000 0.500000 0.315663 La\n0.500000 0.000000 0.684337 La\n0.000000 0.500000 0.833414 Si\n0.500000 0.000000 0.166586 Si\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n",
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{
"id": "mp-735584",
"created_at": "2022-09-04T14:44:26.825226Z",
"structure_string": "Rb8 Fe4 H8 C20 N24 O8\n1.0\n5.149278 7.026615 0.000000\n-5.149278 7.026615 0.000000\n0.000000 6.537263 17.042742\nRb Fe H C N O\n8 4 8 20 24 8\ndirect\n0.069589 0.855659 0.125373 Rb\n0.144341 0.930411 0.374627 Rb\n0.930411 0.144341 0.874627 Rb\n0.855659 0.069589 0.625373 Rb\n0.417730 0.251980 0.840619 Rb\n0.748020 0.582270 0.659381 Rb\n0.582270 0.748020 0.159381 Rb\n0.251980 0.417730 0.340619 Rb\n0.246937 0.353564 0.071066 Fe\n0.646436 0.753063 0.428934 Fe\n0.753063 0.646436 0.928934 Fe\n0.353564 0.246937 0.571066 Fe\n0.324848 0.924115 0.882942 H\n0.075885 0.675152 0.617058 H\n0.675152 0.075885 0.117058 H\n0.924115 0.324848 0.382942 H\n0.328771 0.922552 0.796909 H\n0.077448 0.671229 0.703091 H\n0.671229 0.077448 0.203091 H\n0.922552 0.328771 0.296909 H\n0.149884 0.244185 0.024170 C\n0.755815 0.850116 0.475830 C\n0.850116 0.755815 0.975830 C\n0.244185 0.149884 0.524170 C\n0.338370 0.437452 0.132029 C\n0.562548 0.661630 0.367971 C\n0.661630 0.562548 0.867971 C\n0.437452 0.338370 0.632029 C\n0.255419 0.151938 0.151763 C\n0.848062 0.744581 0.348237 C\n0.744581 0.848062 0.848237 C\n0.151938 0.255419 0.651763 C\n0.032366 0.436683 0.133512 C\n0.563317 0.967634 0.366488 C\n0.967634 0.563317 0.866488 C\n0.436683 0.032366 0.633512 C\n0.465611 0.239901 0.024971 C\n0.760099 0.534389 0.475029 C\n0.534389 0.760099 0.975029 C\n0.239901 0.465611 0.524971 C\n0.245871 0.516085 0.995851 N\n0.483915 0.754129 0.504149 N\n0.754129 0.483915 0.004149 N\n0.516085 0.245871 0.495851 N\n0.091945 0.181154 0.993684 N\n0.818846 0.908055 0.506316 N\n0.908055 0.818846 0.006316 N\n0.181154 0.091945 0.493684 N\n0.386907 0.499261 0.167089 N\n0.500739 0.613093 0.332911 N\n0.613093 0.500739 0.832911 N\n0.499261 0.386907 0.667089 N\n0.262446 0.025326 0.197673 N\n0.974674 0.737554 0.302327 N\n0.737554 0.974674 0.802327 N\n0.025326 0.262446 0.697673 N\n0.904010 0.492475 0.171274 N\n0.507525 0.095990 0.328726 N\n0.095990 0.507525 0.828726 N\n0.492475 0.904010 0.671274 N\n0.599004 0.175396 0.994924 N\n0.824604 0.400996 0.505076 N\n0.400996 0.824604 0.005076 N\n0.175396 0.599004 0.494924 N\n0.250288 0.620884 0.940619 O\n0.379116 0.749712 0.559381 O\n0.749712 0.379116 0.059381 O\n0.620884 0.250288 0.440619 O\n0.278673 0.987384 0.837248 O\n0.012616 0.721327 0.662752 O\n0.721327 0.012616 0.162752 O\n0.987384 0.278673 0.337248 O\n",
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"formula_full": "Rb8 Fe4 H8 C20 N24 O8",
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{
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"structure_string": "Cs1 K2 In1 Cl6\n1.0\n0.000000 5.766046 5.766046\n5.766046 0.000000 5.766046\n5.766046 5.766046 0.000000\nCs K In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.779638 0.220362 0.220362 Cl\n0.220362 0.220362 0.779638 Cl\n0.220362 0.779638 0.779638 Cl\n0.220362 0.779638 0.220362 Cl\n0.779638 0.220362 0.779638 Cl\n0.779638 0.779638 0.220362 Cl\n",
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{
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{
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{
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{
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"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.086117 0.000000 0.000000\n0.000000 8.215057 0.000000\n0.000000 0.000000 11.021358\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.260032 0.677291 0.184758 Li\n0.760032 0.177291 0.315242 Li\n0.260032 0.822709 0.684758 Li\n0.760032 0.322709 0.815242 Li\n0.754321 0.868867 0.120146 Fe\n0.254321 0.368867 0.379854 Fe\n0.754321 0.631133 0.620146 Fe\n0.254321 0.131133 0.879854 Fe\n0.257087 0.079109 0.173181 P\n0.757087 0.579109 0.326819 P\n0.257087 0.420891 0.673181 P\n0.757087 0.920891 0.826819 P\n0.590773 0.454062 0.016678 H\n0.823611 0.329690 0.043454 H\n0.323611 0.829690 0.456546 H\n0.090773 0.954062 0.483322 H\n0.590773 0.045938 0.516678 H\n0.823611 0.170310 0.543454 H\n0.323611 0.670310 0.956546 H\n0.090773 0.545938 0.983322 H\n0.257891 0.589473 0.014605 O\n0.189523 0.172555 0.055099 O\n0.140631 0.903531 0.167455 O\n0.559855 0.064115 0.191795 O\n0.636709 0.672695 0.217575 O\n0.136709 0.172695 0.282425 O\n0.059855 0.564115 0.308205 O\n0.640631 0.403531 0.332545 O\n0.689523 0.672555 0.444901 O\n0.757891 0.089473 0.485395 O\n0.257891 0.910527 0.514605 O\n0.189523 0.327445 0.555099 O\n0.140631 0.596469 0.667455 O\n0.559855 0.435885 0.691795 O\n0.636709 0.827305 0.717575 O\n0.136709 0.327305 0.782425 O\n0.059855 0.935885 0.808205 O\n0.640631 0.096469 0.832545 O\n0.689523 0.827445 0.944901 O\n0.757891 0.410527 0.985395 O\n",
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"elements": [
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"P",
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],
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"density_atomic": 0.08686162588794379,
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"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
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"updated_at": "2021-11-28T01:36:39.145000Z",
"spacegroup": 33
},
{
"id": "mp-707290",
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"structure_string": "Nb20 Pb28 O78\n1.0\n9.505797 0.000000 0.000000\n0.000000 12.929455 0.000000\n0.000000 2.912492 16.958893\nNb Pb O\n20 28 78\ndirect\n0.778714 0.229715 0.914798 Nb\n0.969595 0.525209 0.823037 Nb\n0.573257 0.496808 0.817065 Nb\n0.545726 0.984396 0.016277 Nb\n0.797965 0.499625 0.658063 Nb\n0.299837 0.994441 0.841309 Nb\n0.054877 0.496765 0.489805 Nb\n0.081088 0.006053 0.681808 Nb\n0.480533 0.985715 0.675249 Nb\n0.804814 0.717902 0.419528 Nb\n0.304814 0.282098 0.580472 Nb\n0.980533 0.014285 0.324751 Nb\n0.581088 0.993947 0.318192 Nb\n0.554877 0.503235 0.510195 Nb\n0.799837 0.005559 0.158691 Nb\n0.297965 0.500375 0.341937 Nb\n0.045726 0.015604 0.983723 Nb\n0.073257 0.503192 0.182935 Nb\n0.469595 0.474791 0.176963 Nb\n0.278714 0.770285 0.085202 Nb\n0.242345 0.283298 0.874440 Pb\n0.753064 0.488670 0.015410 Pb\n0.535983 0.270462 0.759050 Pb\n0.950439 0.744785 0.934203 Pb\n0.545241 0.734608 0.933658 Pb\n0.287552 0.518207 0.686723 Pb\n0.783198 0.759107 0.729923 Pb\n0.282701 0.740178 0.775460 Pb\n0.751507 0.979792 0.825071 Pb\n0.075392 0.770170 0.573583 Pb\n0.463944 0.755628 0.575767 Pb\n0.025915 0.237767 0.749885 Pb\n0.266667 0.780062 0.376872 Pb\n0.775234 0.991168 0.513032 Pb\n0.275234 0.008832 0.486968 Pb\n0.766667 0.219938 0.623128 Pb\n0.525915 0.762233 0.250115 Pb\n0.963944 0.244372 0.424233 Pb\n0.575392 0.229830 0.426417 Pb\n0.251507 0.020208 0.174929 Pb\n0.782701 0.259822 0.224540 Pb\n0.283198 0.240893 0.270077 Pb\n0.787552 0.481793 0.313277 Pb\n0.045241 0.265392 0.066342 Pb\n0.450439 0.255215 0.065797 Pb\n0.035983 0.729538 0.240950 Pb\n0.253064 0.511330 0.984590 Pb\n0.742345 0.716702 0.125560 Pb\n0.647566 0.131418 0.964144 O\n0.978698 0.156923 0.942268 O\n0.409265 0.399915 0.814426 O\n0.856995 0.328582 0.974063 O\n0.421188 0.445133 0.076071 O\n0.076133 0.458608 0.083413 O\n0.658956 0.343605 0.863179 O\n0.124443 0.436497 0.851407 O\n0.763557 0.559903 0.782668 O\n0.752204 0.684049 0.006989 O\n0.768953 0.794024 0.853598 O\n0.265175 0.856335 0.875279 O\n0.005550 0.510905 0.592147 O\n0.421144 0.560498 0.569742 O\n0.729979 0.948960 0.066069 O\n0.043918 0.654442 0.776386 O\n0.465226 0.605362 0.757345 O\n0.932210 0.430278 0.738009 O\n0.620650 0.438148 0.704094 O\n0.128964 0.064349 0.784321 O\n0.440155 0.066492 0.765879 O\n0.932115 0.924623 0.722357 O\n0.556288 0.860379 0.726466 O\n0.231119 0.550208 0.440587 O\n0.920032 0.942343 0.929832 O\n0.501697 0.969723 0.910375 O\n0.782617 0.639223 0.625228 O\n0.260115 0.709078 0.648152 O\n0.269866 0.815903 0.494878 O\n0.271457 0.935126 0.718513 O\n0.643899 0.069443 0.650836 O\n0.643570 0.648122 0.472578 O\n0.979150 0.652549 0.452468 O\n0.290045 0.298838 0.684080 O\n0.811264 0.187831 0.811230 O\n0.608598 0.047093 0.416192 O\n0.947172 0.056204 0.425606 O\n0.498415 0.857354 0.358050 O\n0.824066 0.861964 0.418966 O\n0.324066 0.138036 0.581034 O\n0.998415 0.142646 0.641950 O\n0.447172 0.943796 0.574394 O\n0.108598 0.952907 0.583808 O\n0.311264 0.812169 0.188770 O\n0.790045 0.701162 0.315920 O\n0.479150 0.347451 0.547532 O\n0.143570 0.351878 0.527422 O\n0.143899 0.930557 0.349164 O\n0.771457 0.064874 0.281487 O\n0.769866 0.184097 0.505122 O\n0.760115 0.290922 0.351848 O\n0.282617 0.360777 0.374772 O\n0.001697 0.030277 0.089625 O\n0.420032 0.057657 0.070168 O\n0.731119 0.449792 0.559413 O\n0.056288 0.139621 0.273534 O\n0.432115 0.075377 0.277643 O\n0.940155 0.933508 0.234121 O\n0.628964 0.935651 0.215679 O\n0.120650 0.561852 0.295906 O\n0.432210 0.569722 0.261991 O\n0.965226 0.394638 0.242655 O\n0.543918 0.345558 0.223614 O\n0.229979 0.051040 0.933931 O\n0.921144 0.439502 0.430258 O\n0.505550 0.489095 0.407853 O\n0.765175 0.143665 0.124721 O\n0.268953 0.205976 0.146402 O\n0.252204 0.315951 0.993011 O\n0.263557 0.440097 0.217332 O\n0.624443 0.563503 0.148593 O\n0.158956 0.656395 0.136821 O\n0.576133 0.541392 0.916587 O\n0.921188 0.554867 0.923929 O\n0.356995 0.671418 0.025937 O\n0.909265 0.600085 0.185574 O\n0.478698 0.843077 0.057732 O\n0.147566 0.868582 0.035856 O\n",
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"elements": [
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],
"chemical_system": "Nb-O-Pb",
"density": 7.096553626273506,
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"volume": 2084.328920793342,
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"formula_full": "Nb20 Pb28 O78",
"formula_reduced": "Nb10Pb14O39",
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"energy": -983.72723354,
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"updated_at": "2021-11-28T01:36:37.425000Z",
"spacegroup": 4
},
{
"id": "mp-1038896",
"created_at": "2022-09-04T14:44:26.826465Z",
"structure_string": "Mg2 Bi4\n1.0\n1.781397 6.660722 0.000000\n-1.781397 6.660722 0.000000\n0.000000 2.447953 7.542695\nMg Bi\n2 4\ndirect\n0.800537 0.800537 0.643833 Mg\n0.199463 0.199463 0.356167 Mg\n0.156538 0.156538 0.966330 Bi\n0.556693 0.556693 0.655560 Bi\n0.443307 0.443307 0.344440 Bi\n0.843462 0.843462 0.033670 Bi\n",
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],
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"formula_full": "Mg2 Bi4",
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"updated_at": "2021-11-28T01:36:36.661000Z",
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}
]
}