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{
"id": "mp-555211",
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"structure_string": "Si16 O32\n1.0\n-7.148251 7.148251 5.168091\n7.148251 -7.148251 5.168091\n7.148251 7.148251 -5.168091\nSi O\n16 32\ndirect\n0.640792 0.140792 0.281584 Si\n0.140792 0.640792 0.281584 Si\n0.734470 0.110570 0.845040 Si\n0.110570 0.265530 0.376100 Si\n0.640792 0.359208 0.500000 Si\n0.359208 0.859208 0.718416 Si\n0.110570 0.734470 0.845040 Si\n0.265530 0.889430 0.154960 Si\n0.265530 0.110570 0.376100 Si\n0.859208 0.359208 0.718416 Si\n0.140792 0.859208 0.500000 Si\n0.889430 0.734470 0.623900 Si\n0.889430 0.265530 0.154960 Si\n0.859208 0.140792 0.500000 Si\n0.359208 0.640792 0.500000 Si\n0.734470 0.889430 0.623900 Si\n0.000000 0.760265 0.760265 O\n0.546304 0.009887 0.811894 O\n0.663550 0.289427 0.374123 O\n0.336450 0.710573 0.625877 O\n0.734410 0.197993 0.188106 O\n0.831721 0.168279 0.000000 O\n0.265590 0.453696 0.463583 O\n0.197993 0.734410 0.188106 O\n0.084696 0.710573 0.374123 O\n0.009887 0.546304 0.811894 O\n0.990113 0.802007 0.536417 O\n0.802007 0.265590 0.811894 O\n0.760265 0.000000 0.760265 O\n0.000000 0.239735 0.239735 O\n0.710573 0.336450 0.625877 O\n0.990113 0.453696 0.188106 O\n0.289427 0.915304 0.625877 O\n0.168279 0.831722 0.000000 O\n0.802007 0.990113 0.536417 O\n0.197993 0.009887 0.463583 O\n0.239735 0.000000 0.239735 O\n0.168279 0.168279 0.336557 O\n0.453696 0.990113 0.188106 O\n0.289427 0.663550 0.374123 O\n0.734410 0.546304 0.536417 O\n0.453696 0.265590 0.463583 O\n0.009887 0.197993 0.463583 O\n0.265590 0.802007 0.811894 O\n0.546304 0.734410 0.536417 O\n0.831721 0.831721 0.663443 O\n0.915304 0.289427 0.625877 O\n0.710573 0.084696 0.374123 O\n",
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{
"id": "mp-734398",
"created_at": "2022-09-04T14:47:55.581364Z",
"structure_string": "Ca18 Mn2 P14 O56\n1.0\n12.897066 -5.227786 0.000000\n12.897066 5.227786 0.000000\n10.777999 0.000000 8.803339\nCa Mn P O\n18 2 14 56\ndirect\n0.473872 0.032846 0.008884 Ca\n0.008884 0.473872 0.032846 Ca\n0.032846 0.008884 0.473872 Ca\n0.508884 0.532846 0.973872 Ca\n0.973872 0.508884 0.532846 Ca\n0.532846 0.973872 0.508884 Ca\n0.350897 0.929570 0.917303 Ca\n0.917303 0.350897 0.929570 Ca\n0.929570 0.917303 0.350897 Ca\n0.417303 0.429570 0.850897 Ca\n0.850897 0.417303 0.429570 Ca\n0.429570 0.850897 0.417303 Ca\n0.650936 0.062881 0.091061 Ca\n0.091061 0.650936 0.062881 Ca\n0.062881 0.091061 0.650936 Ca\n0.591061 0.562881 0.150936 Ca\n0.150936 0.591061 0.562881 Ca\n0.562881 0.150936 0.591061 Ca\n0.500530 0.500530 0.500530 Mn\n0.000530 0.000530 0.000530 Mn\n0.255894 0.255894 0.255894 P\n0.755894 0.755894 0.755894 P\n0.682465 0.190512 0.221362 P\n0.221362 0.682465 0.190512 P\n0.190512 0.221362 0.682465 P\n0.721362 0.690512 0.182465 P\n0.182465 0.721362 0.690512 P\n0.690512 0.182465 0.721362 P\n0.820650 0.274593 0.308145 P\n0.308145 0.820650 0.274593 P\n0.274593 0.308145 0.820650 P\n0.808145 0.774593 0.320650 P\n0.320650 0.808145 0.774593 P\n0.774593 0.320650 0.808145 P\n0.610649 0.137007 0.229647 O\n0.229647 0.610649 0.137007 O\n0.137007 0.229647 0.610649 O\n0.729647 0.637007 0.110649 O\n0.110649 0.729647 0.637007 O\n0.637007 0.110649 0.729647 O\n0.624520 0.364614 0.144972 O\n0.144972 0.624520 0.364614 O\n0.364614 0.144972 0.624520 O\n0.644972 0.864614 0.124520 O\n0.124520 0.644972 0.864614 O\n0.864614 0.124520 0.644972 O\n0.659316 0.115799 0.385826 O\n0.385826 0.659316 0.115799 O\n0.115799 0.385826 0.659316 O\n0.885826 0.615799 0.159316 O\n0.159316 0.885826 0.615799 O\n0.615799 0.159316 0.885826 O\n0.861137 0.124474 0.126902 O\n0.126902 0.861137 0.124474 O\n0.124474 0.126902 0.861137 O\n0.626902 0.624474 0.361137 O\n0.361137 0.626902 0.624474 O\n0.624474 0.361137 0.626902 O\n0.911471 0.299937 0.310017 O\n0.310017 0.911471 0.299937 O\n0.299937 0.310017 0.911471 O\n0.810017 0.799937 0.411471 O\n0.411471 0.810017 0.799937 O\n0.799937 0.411471 0.810017 O\n0.855598 0.103264 0.403453 O\n0.403453 0.855598 0.103264 O\n0.103264 0.403453 0.855598 O\n0.903453 0.603264 0.355598 O\n0.355598 0.903453 0.603264 O\n0.603264 0.355598 0.903453 O\n0.863467 0.336818 0.141085 O\n0.141085 0.863467 0.336818 O\n0.336818 0.141085 0.863467 O\n0.641085 0.836818 0.363467 O\n0.363467 0.641085 0.836818 O\n0.836818 0.363467 0.641085 O\n0.643345 0.363292 0.384434 O\n0.384434 0.643345 0.363292 O\n0.363292 0.384434 0.643345 O\n0.884434 0.863292 0.143345 O\n0.143345 0.884434 0.863292 O\n0.863292 0.143345 0.884434 O\n0.296463 0.296463 0.296463 O\n0.796463 0.796463 0.796463 O\n0.223593 0.390877 0.110793 O\n0.110793 0.223593 0.390877 O\n0.390877 0.110793 0.223593 O\n0.610793 0.890877 0.723593 O\n0.723593 0.610793 0.890877 O\n0.890877 0.723593 0.610793 O\n",
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"O"
],
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"volume": 1187.0968304044022,
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"formula_full": "Ca18 Mn2 P14 O56",
"formula_reduced": "Ca9Mn(PO4)7",
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"energy": -695.46410986,
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"updated_at": "2021-11-28T01:38:16.231000Z",
"spacegroup": 161
},
{
"id": "mp-1222212",
"created_at": "2022-09-04T14:45:15.153950Z",
"structure_string": "Mg3 H2 S2 O10\n1.0\n5.162827 0.000000 0.011340\n0.000000 5.566678 0.000000\n2.595510 2.783339 6.480762\nMg H S O\n3 2 2 10\ndirect\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.812528 0.896578 0.706844 H\n0.187472 0.103422 0.293156 H\n0.865667 0.622916 0.254168 S\n0.134333 0.377084 0.745832 S\n0.608725 0.868110 0.763780 O\n0.391275 0.131890 0.236220 O\n0.704768 0.693494 0.113012 O\n0.197927 0.216518 0.623116 O\n0.197927 0.660366 0.623116 O\n0.170350 0.689949 0.120102 O\n0.295232 0.306506 0.886988 O\n0.802073 0.783482 0.376884 O\n0.802073 0.339634 0.376884 O\n0.829650 0.310051 0.879898 O\n",
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"elements": [
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],
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"formula_full": "Mg3 H2 S2 O10",
"formula_reduced": "Mg3H2(SO5)2",
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"energy": -108.62038104,
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},
{
"id": "mp-639724",
"created_at": "2022-09-04T14:44:30.858000Z",
"structure_string": "Si16 O32\n1.0\n4.981068 -7.075432 0.000000\n4.981068 7.075432 0.000000\n0.000000 0.000000 14.121463\nSi O\n16 32\ndirect\n0.049007 0.265643 0.981656 Si\n0.265643 0.049007 0.018344 Si\n0.734357 0.950993 0.518344 Si\n0.950993 0.734357 0.481656 Si\n0.950993 0.734357 0.018344 Si\n0.734357 0.950993 0.981656 Si\n0.265643 0.049007 0.481656 Si\n0.049007 0.265643 0.518344 Si\n0.891819 0.419601 0.140239 Si\n0.419601 0.891819 0.859761 Si\n0.580399 0.108181 0.359761 Si\n0.108181 0.580399 0.640239 Si\n0.108181 0.580399 0.859761 Si\n0.580399 0.108181 0.140239 Si\n0.419601 0.891819 0.640239 Si\n0.891819 0.419601 0.359761 Si\n0.887974 0.112026 0.950077 O\n0.112026 0.887974 0.049923 O\n0.887974 0.112026 0.549923 O\n0.112026 0.887974 0.450077 O\n0.012537 0.349097 0.078748 O\n0.349097 0.012537 0.921252 O\n0.650903 0.987463 0.421252 O\n0.987463 0.650903 0.578748 O\n0.987463 0.650903 0.921252 O\n0.650903 0.987463 0.078748 O\n0.349097 0.012537 0.578748 O\n0.012537 0.349097 0.421252 O\n0.203723 0.203723 0.000000 O\n0.796277 0.796277 0.500000 O\n0.796277 0.796277 0.000000 O\n0.203723 0.203723 0.500000 O\n0.095707 0.398844 0.896299 O\n0.398844 0.095707 0.103701 O\n0.601156 0.904293 0.603701 O\n0.904293 0.601156 0.396299 O\n0.904293 0.601156 0.103701 O\n0.601156 0.904293 0.896299 O\n0.398844 0.095707 0.396299 O\n0.095707 0.398844 0.603701 O\n0.950480 0.430530 0.250000 O\n0.430530 0.950480 0.750000 O\n0.569470 0.049520 0.250000 O\n0.049520 0.569470 0.750000 O\n0.701646 0.298354 0.129970 O\n0.298354 0.701646 0.870030 O\n0.701646 0.298354 0.370030 O\n0.298354 0.701646 0.629970 O\n",
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{
"id": "mp-504426",
"created_at": "2022-09-04T14:42:14.348597Z",
"structure_string": "Li4 H20 S4 N8 O16\n1.0\n5.137291 0.000000 0.000000\n0.000000 9.161966 0.000000\n0.000000 0.000000 10.052383\nLi H S N O\n4 20 4 8 16\ndirect\n0.747600 0.564855 0.331240 Li\n0.247600 0.435145 0.668760 Li\n0.747600 0.935145 0.831240 Li\n0.247600 0.064855 0.168760 Li\n0.231779 0.614685 0.118419 H\n0.731779 0.385315 0.881581 H\n0.231779 0.885315 0.618419 H\n0.731779 0.114685 0.381581 H\n0.436843 0.531147 0.014287 H\n0.936843 0.468853 0.985713 H\n0.436843 0.968853 0.514287 H\n0.936843 0.031147 0.485713 H\n0.312237 0.818061 0.343057 H\n0.812237 0.181939 0.656943 H\n0.312237 0.681939 0.843057 H\n0.812237 0.318061 0.156943 H\n0.082024 0.740107 0.443610 H\n0.582024 0.259893 0.556390 H\n0.082024 0.759893 0.943610 H\n0.582024 0.240107 0.056390 H\n0.406201 0.715345 0.473086 H\n0.906201 0.284655 0.526914 H\n0.406201 0.784655 0.973086 H\n0.906201 0.215345 0.026914 H\n0.745384 0.867734 0.158350 S\n0.245384 0.132266 0.841650 S\n0.745384 0.632266 0.658350 S\n0.245384 0.367734 0.341650 S\n0.255438 0.581236 0.021721 N\n0.755438 0.418764 0.978279 N\n0.255438 0.918764 0.521721 N\n0.755438 0.081236 0.478279 N\n0.264922 0.788792 0.440800 N\n0.764922 0.211208 0.559200 N\n0.264922 0.711208 0.940800 N\n0.764922 0.288792 0.059200 N\n0.462457 0.888086 0.191982 O\n0.962457 0.111914 0.808018 O\n0.462457 0.611914 0.691982 O\n0.962457 0.388086 0.308018 O\n0.764127 0.842252 0.010533 O\n0.264127 0.157748 0.989467 O\n0.764127 0.657748 0.510533 O\n0.264127 0.342252 0.489467 O\n0.850321 0.738831 0.228913 O\n0.350321 0.261169 0.771087 O\n0.850321 0.761169 0.728913 O\n0.350321 0.238831 0.271087 O\n0.390568 0.502107 0.305562 O\n0.890568 0.497893 0.694438 O\n0.390568 0.997893 0.805562 O\n0.890568 0.002107 0.194438 O\n",
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"formula_full": "Li4 H20 S4 N8 O16",
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"energy": -300.85365913,
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{
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"structure_string": "K4 P8 H20 O32\n1.0\n10.871060 0.000000 0.000000\n0.000000 7.936032 0.000000\n0.000000 3.945380 8.829730\nK P H O\n4 8 20 32\ndirect\n0.876483 0.209770 0.860251 K\n0.376483 0.790230 0.639749 K\n0.123517 0.790230 0.139749 K\n0.623517 0.209770 0.360251 K\n0.725562 0.647740 0.712619 P\n0.225562 0.352260 0.787381 P\n0.274438 0.352260 0.287381 P\n0.774438 0.647740 0.212619 P\n0.569954 0.110502 0.771340 P\n0.069954 0.889498 0.728660 P\n0.430046 0.889498 0.228660 P\n0.930046 0.110502 0.271340 P\n0.710372 0.966155 0.671961 H\n0.210372 0.033845 0.828039 H\n0.289628 0.033845 0.328039 H\n0.789628 0.966155 0.171962 H\n0.756897 0.566213 0.519031 H\n0.256897 0.433787 0.980969 H\n0.243103 0.433787 0.480969 H\n0.743103 0.566213 0.019031 H\n0.579619 0.436435 0.801759 H\n0.079619 0.563565 0.698241 H\n0.420381 0.563565 0.198241 H\n0.920381 0.436435 0.301759 H\n0.919380 0.708616 0.866888 H\n0.419380 0.291384 0.633112 H\n0.080620 0.291384 0.133112 H\n0.580620 0.708616 0.366888 H\n0.475718 0.871036 0.955744 H\n0.975718 0.128964 0.544256 H\n0.524282 0.128964 0.044256 H\n0.024282 0.871036 0.455744 H\n0.716797 0.854575 0.611684 O\n0.216797 0.145425 0.888316 O\n0.283203 0.145425 0.388316 O\n0.783203 0.854575 0.111684 O\n0.789056 0.541055 0.624831 O\n0.289056 0.458945 0.875169 O\n0.210944 0.458945 0.375169 O\n0.710944 0.541055 0.124831 O\n0.587854 0.575488 0.748479 O\n0.087854 0.424512 0.751521 O\n0.412146 0.424512 0.251521 O\n0.912146 0.575488 0.248479 O\n0.799495 0.596693 0.858537 O\n0.299495 0.403307 0.641463 O\n0.200505 0.403307 0.141463 O\n0.700505 0.596693 0.358537 O\n0.496529 0.224926 0.620562 O\n0.996529 0.775074 0.879438 O\n0.503471 0.775074 0.379438 O\n0.003471 0.224926 0.120562 O\n0.502795 0.917812 0.845219 O\n0.002795 0.082188 0.654781 O\n0.497205 0.082188 0.154781 O\n0.997205 0.917812 0.345219 O\n0.698425 0.081368 0.716400 O\n0.198425 0.918632 0.783600 O\n0.301575 0.918632 0.283600 O\n0.801575 0.081368 0.216400 O\n0.575446 0.209370 0.876762 O\n0.075446 0.790630 0.623238 O\n0.424554 0.790630 0.123238 O\n0.924554 0.209370 0.376762 O\n",
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