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{
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{
"id": "mp-1209161",
"created_at": "2022-09-04T14:46:57.537238Z",
"structure_string": "Rb4 Sr8 Cl20\n1.0\n8.039110 0.000000 0.000000\n0.000000 9.095031 0.000000\n0.000000 0.060709 13.032831\nRb Sr Cl\n4 8 20\ndirect\n0.461904 0.494138 0.830131 Rb\n0.538096 0.505862 0.169869 Rb\n0.961904 0.505862 0.669869 Rb\n0.038096 0.494138 0.330131 Rb\n0.479449 0.999616 0.822769 Sr\n0.520551 0.000384 0.177231 Sr\n0.979449 0.000384 0.677231 Sr\n0.020551 0.999616 0.322769 Sr\n0.436598 0.753755 0.505394 Sr\n0.563402 0.246245 0.494606 Sr\n0.936598 0.246245 0.994606 Sr\n0.063402 0.753755 0.005394 Sr\n0.336674 0.469901 0.586420 Cl\n0.663326 0.530099 0.413580 Cl\n0.836674 0.530099 0.913580 Cl\n0.163326 0.469901 0.086420 Cl\n0.668697 0.789958 0.682242 Cl\n0.331303 0.210042 0.317758 Cl\n0.168697 0.210042 0.817758 Cl\n0.831303 0.789958 0.182242 Cl\n0.193967 0.777414 0.787901 Cl\n0.806033 0.222586 0.212099 Cl\n0.693967 0.222586 0.712099 Cl\n0.306033 0.777414 0.287901 Cl\n0.053045 0.790242 0.504061 Cl\n0.946955 0.209758 0.495939 Cl\n0.553045 0.209758 0.995939 Cl\n0.446955 0.790242 0.004061 Cl\n0.841435 0.961328 0.897242 Cl\n0.158565 0.038672 0.102758 Cl\n0.341435 0.038672 0.602758 Cl\n0.658565 0.961328 0.397242 Cl\n",
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"updated_at": "2021-11-28T01:37:46.609000Z",
"spacegroup": 14
},
{
"id": "mp-1199799",
"created_at": "2022-09-04T14:46:59.617083Z",
"structure_string": "Ca4 U8 Si8 O68\n1.0\n14.483606 0.000000 0.000000\n0.000000 6.821883 0.000000\n0.000000 0.327511 14.150059\nCa U Si O\n4 8 8 68\ndirect\n0.020489 0.746504 0.703807 Ca\n0.520489 0.253496 0.796193 Ca\n0.979511 0.253496 0.296193 Ca\n0.479511 0.746504 0.203807 Ca\n0.245803 0.758589 0.524120 U\n0.745803 0.241411 0.975880 U\n0.754197 0.241411 0.475880 U\n0.254197 0.758589 0.024120 U\n0.765545 0.514479 0.727036 U\n0.265545 0.485521 0.772964 U\n0.234455 0.485521 0.272964 U\n0.734455 0.514479 0.227036 U\n0.271427 0.301481 0.521873 Si\n0.771427 0.698519 0.978127 Si\n0.728573 0.698519 0.478127 Si\n0.228573 0.301481 0.021873 Si\n0.312355 0.953457 0.771475 Si\n0.812355 0.046543 0.728525 Si\n0.687645 0.046543 0.228525 Si\n0.187645 0.953457 0.271475 Si\n0.139721 0.537752 0.763017 O\n0.639721 0.462248 0.736983 O\n0.860279 0.462248 0.236983 O\n0.360279 0.537752 0.263017 O\n0.366449 0.769711 0.493886 O\n0.866449 0.230289 0.006114 O\n0.633551 0.230289 0.506114 O\n0.133551 0.769711 0.993886 O\n0.607518 0.546339 0.214220 O\n0.107518 0.453661 0.285780 O\n0.392482 0.453661 0.785780 O\n0.892482 0.546339 0.714220 O\n0.123865 0.730581 0.564204 O\n0.623865 0.269419 0.935796 O\n0.876135 0.269419 0.435796 O\n0.376135 0.730581 0.064204 O\n0.281261 0.801803 0.685459 O\n0.781261 0.198197 0.814541 O\n0.718739 0.198197 0.314541 O\n0.218739 0.801803 0.185459 O\n0.728431 0.562706 0.388638 O\n0.228431 0.437294 0.111362 O\n0.271569 0.437294 0.611362 O\n0.771569 0.562706 0.888638 O\n0.288020 0.800174 0.862241 O\n0.788020 0.199826 0.637759 O\n0.711980 0.199826 0.137759 O\n0.211980 0.800174 0.362241 O\n0.750634 0.559193 0.066745 O\n0.250634 0.440807 0.433255 O\n0.249366 0.440807 0.933255 O\n0.749366 0.559193 0.566745 O\n0.754809 0.919568 0.475875 O\n0.254809 0.080432 0.024125 O\n0.245191 0.080432 0.524125 O\n0.745191 0.919568 0.975875 O\n0.748517 0.839152 0.228970 O\n0.248517 0.160848 0.271030 O\n0.251483 0.160848 0.771030 O\n0.751483 0.839152 0.728970 O\n0.579124 0.699172 0.491661 O\n0.079124 0.300828 0.008339 O\n0.420876 0.300828 0.508339 O\n0.920876 0.699172 0.991661 O\n0.580905 0.976326 0.231826 O\n0.080905 0.023674 0.268174 O\n0.419095 0.023674 0.768174 O\n0.919095 0.976326 0.731826 O\n0.529002 0.958669 0.025133 O\n0.029002 0.041331 0.474867 O\n0.470998 0.041331 0.974867 O\n0.970998 0.958669 0.525133 O\n0.971295 0.647924 0.919004 O\n0.471295 0.352076 0.580996 O\n0.028705 0.352076 0.080996 O\n0.528705 0.647924 0.419004 O\n0.933794 0.835569 0.321662 O\n0.433794 0.164431 0.178338 O\n0.066206 0.164431 0.678338 O\n0.566206 0.835569 0.821662 O\n0.952186 0.696423 0.374965 O\n0.452186 0.303577 0.125035 O\n0.047814 0.303577 0.625035 O\n0.547814 0.696423 0.874965 O\n0.543189 0.696888 0.576148 O\n0.043189 0.303112 0.923852 O\n0.456811 0.303112 0.423852 O\n0.956811 0.696888 0.076148 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-O-Si-U",
"density": 4.011113212081936,
"density_atomic": 0.06294242232873287,
"volume": 1398.103167056354,
"volume_molar": 9.567697805699044,
"formula_full": "Ca4 U8 Si8 O68",
"formula_reduced": "CaU2Si2O17",
"formula_anonymous": "AB2C2D17",
"energy": -649.13654279,
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"updated_at": "2021-11-28T01:37:47.535000Z",
"spacegroup": 14
},
{
"id": "mp-1192943",
"created_at": "2022-09-04T14:46:59.680384Z",
"structure_string": "Mg2 I4 O20\n1.0\n0.000000 0.000000 5.575193\n8.570217 0.944427 0.000000\n-0.701968 8.036697 0.000000\nMg I O\n2 4 20\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.309778 0.161966 0.944693 I\n0.809778 0.838034 0.555307 I\n0.690222 0.838034 0.055307 I\n0.190222 0.161966 0.444693 I\n0.400014 0.862848 0.948932 O\n0.900014 0.137152 0.551068 O\n0.599986 0.137152 0.051068 O\n0.099986 0.862848 0.448932 O\n0.410274 0.156823 0.724890 O\n0.910274 0.843177 0.775110 O\n0.589726 0.843177 0.275110 O\n0.089726 0.156823 0.224890 O\n0.304202 0.374589 0.963207 O\n0.804202 0.625411 0.536793 O\n0.695798 0.625411 0.036793 O\n0.195798 0.374589 0.463207 O\n0.131874 0.707987 0.096891 O\n0.631874 0.292013 0.403109 O\n0.868126 0.292013 0.903109 O\n0.368126 0.707987 0.596891 O\n0.119639 0.621924 0.767905 O\n0.619639 0.378076 0.732095 O\n0.880361 0.378076 0.232095 O\n0.380361 0.621924 0.267905 O\n",
"nsites": 26,
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"elements": [
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"I",
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],
"chemical_system": "I-Mg-O",
"density": 3.7529316375040227,
"density_atomic": 0.06706312460114712,
"volume": 387.69443199422994,
"volume_molar": 8.979809389759616,
"formula_full": "Mg2 I4 O20",
"formula_reduced": "Mg(IO5)2",
"formula_anonymous": "AB2C10",
"energy": -118.12744393,
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"updated_at": "2021-11-28T01:37:50.803000Z",
"spacegroup": 14
},
{
"id": "mp-15679",
"created_at": "2022-09-04T14:46:59.687683Z",
"structure_string": "Co2 As2\n1.0\n1.780279 -3.083533 0.000000\n1.780279 3.083533 0.000000\n0.000000 0.000000 5.035795\nCo As\n2 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
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"elements": [
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"density": 8.04041229237126,
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"volume": 55.288487273252166,
"volume_molar": 8.323876319174827,
"formula_full": "Co2 As2",
"formula_reduced": "CoAs",
"formula_anonymous": "AB",
"energy": -24.61336756,
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"updated_at": "2021-11-28T01:37:48.293000Z",
"spacegroup": 194
},
{
"id": "mp-770885",
"created_at": "2022-09-04T14:46:59.740298Z",
"structure_string": "Li12 Fe4 O12\n1.0\n11.276197 0.000000 0.000000\n0.000000 5.415262 0.000000\n0.000000 2.992994 4.879278\nLi Fe O\n12 4 12\ndirect\n0.239749 0.453538 0.710861 Li\n0.494414 0.506139 0.764511 Li\n0.994414 0.493861 0.735489 Li\n0.739749 0.546462 0.789139 Li\n0.623739 0.919386 0.338813 Li\n0.123739 0.080614 0.161187 Li\n0.876261 0.919386 0.838813 Li\n0.376261 0.080614 0.661187 Li\n0.260251 0.453538 0.210861 Li\n0.005586 0.506139 0.264511 Li\n0.505586 0.493861 0.235489 Li\n0.760251 0.546462 0.289139 Li\n0.360469 0.930662 0.234744 Fe\n0.860469 0.069338 0.265256 Fe\n0.139531 0.930662 0.734744 Fe\n0.639531 0.069338 0.765256 Fe\n0.368916 0.521424 0.450985 O\n0.988885 0.822178 0.345017 O\n0.749145 0.974597 0.061614 O\n0.131084 0.521424 0.950985 O\n0.249145 0.025403 0.438386 O\n0.511115 0.822178 0.845017 O\n0.488885 0.177822 0.154983 O\n0.750855 0.974597 0.561614 O\n0.868916 0.478576 0.049015 O\n0.250855 0.025403 0.938386 O\n0.011115 0.177822 0.654983 O\n0.631084 0.478576 0.549015 O\n",
"nsites": 28,
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"density": 2.779202037913432,
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"formula_full": "Li12 Fe4 O12",
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{
"id": "mp-555609",
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"structure_string": "Sr9 Zn4 Cu2 O14\n1.0\n1.824288 11.192311 0.000000\n-1.824288 11.192311 0.000000\n0.000000 1.708470 11.304121\nSr Zn Cu O\n9 4 2 14\ndirect\n0.693550 0.693550 0.429801 Sr\n0.687249 0.687249 0.102205 Sr\n0.686471 0.686471 0.774853 Sr\n0.313529 0.313529 0.225147 Sr\n0.509467 0.509467 0.192423 Sr\n0.500000 0.500000 0.500000 Sr\n0.306450 0.306450 0.570199 Sr\n0.490533 0.490533 0.807577 Sr\n0.312751 0.312751 0.897795 Sr\n0.889663 0.889663 0.702684 Zn\n0.897468 0.897468 0.038982 Zn\n0.102532 0.102532 0.961018 Zn\n0.110337 0.110337 0.297316 Zn\n0.106472 0.106472 0.624047 Cu\n0.893528 0.893528 0.375953 Cu\n0.203033 0.203033 0.268896 O\n0.802828 0.802828 0.070082 O\n0.975158 0.975158 0.350272 O\n0.088032 0.088032 0.135538 O\n0.809543 0.809543 0.401486 O\n0.593770 0.593770 0.359355 O\n0.197172 0.197172 0.929918 O\n0.796967 0.796967 0.731104 O\n0.418995 0.418995 0.094031 O\n0.190457 0.190457 0.598514 O\n0.024842 0.024842 0.649728 O\n0.581005 0.581005 0.905969 O\n0.911968 0.911968 0.864462 O\n0.406230 0.406230 0.640645 O\n",
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],
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"volume": 461.6150546251065,
"volume_molar": 9.58589943409476,
"formula_full": "Sr9 Zn4 Cu2 O14",
"formula_reduced": "Sr9Zn4(CuO7)2",
"formula_anonymous": "A2B4C9D14",
"energy": -170.01144041,
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"updated_at": "2021-11-28T01:37:45.961000Z",
"spacegroup": 12
},
{
"id": "mp-1217761",
"created_at": "2022-09-04T14:46:59.790214Z",
"structure_string": "Sr1 Sm1 Co1 O4\n1.0\n-1.903602 1.903602 6.227006\n1.903602 -1.903602 6.227006\n1.903602 1.903602 -6.227006\nSr Sm Co O\n1 1 1 4\ndirect\n0.644040 0.644040 0.000000 Sr\n0.360974 0.360974 0.000000 Sm\n0.001394 0.001394 0.000000 Co\n0.837322 0.837322 0.000000 O\n0.176475 0.176475 0.000000 O\n0.989898 0.489898 0.500000 O\n0.489898 0.989898 0.500000 O\n",
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"formula_full": "Sr1 Sm1 Co1 O4",
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"spacegroup": 107
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{
"id": "mp-1238781",
"created_at": "2022-09-04T14:46:57.543967Z",
"structure_string": "La4 Al2 O9\n1.0\n5.554378 -0.011653 0.617783\n-0.111748 6.418580 0.100761\n-1.396137 0.035876 7.347102\nLa Al O\n4 2 9\ndirect\n0.156477 0.860321 0.707477 La\n0.129403 0.672932 0.226976 La\n0.729796 0.415088 0.872417 La\n0.692371 0.162782 0.367169 La\n0.224528 0.340100 0.660192 Al\n0.221262 0.211927 0.089471 Al\n0.127076 0.204060 0.857062 O\n0.941966 0.391461 0.554991 O\n0.393703 0.572219 0.699963 O\n0.348559 0.978075 0.174299 O\n0.435379 0.151499 0.608557 O\n0.440872 0.410407 0.139020 O\n0.943864 0.876309 0.436107 O\n0.949907 0.313563 0.157752 O\n0.942128 0.705779 0.938822 O\n",
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"formula_full": "La4 Al2 O9",
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{
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