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{
"id": "mp-1046184",
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"structure_string": "Sr2 Sn2 P4 O16\n1.0\n5.595739 0.016839 -1.050113\n-1.485564 6.443788 -2.439849\n0.011268 -0.072669 9.287139\nSr Sn P O\n2 2 4 16\ndirect\n0.243610 0.763201 0.030653 Sr\n0.756390 0.236799 0.969347 Sr\n0.672046 0.824060 0.549458 Sn\n0.327954 0.175940 0.450542 Sn\n0.393097 0.430369 0.227715 P\n0.606903 0.569631 0.772285 P\n0.839353 0.033872 0.301809 P\n0.160647 0.966128 0.698191 P\n0.825840 0.561670 0.890501 O\n0.633862 0.474853 0.187013 O\n0.653204 0.790081 0.756579 O\n0.956281 0.097521 0.697204 O\n0.366138 0.525147 0.812987 O\n0.012974 0.745996 0.573848 O\n0.987026 0.254004 0.426152 O\n0.284215 0.991447 0.864223 O\n0.346796 0.209919 0.243421 O\n0.715785 0.008553 0.135777 O\n0.174160 0.438330 0.109499 O\n0.398035 0.591926 0.399911 O\n0.601965 0.408074 0.600089 O\n0.621339 0.963232 0.377342 O\n0.043719 0.902479 0.302796 O\n0.378661 0.036768 0.622658 O\n",
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"formula_full": "Sr2 Sn2 P4 O16",
"formula_reduced": "SrSn(PO4)2",
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"spacegroup": 2
},
{
"id": "mp-25840",
"created_at": "2022-09-04T14:44:09.122457Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.701793 0.000000 0.000000\n0.000000 8.608810 0.000000\n0.000000 8.468754 12.052943\nLi Ti P O\n4 8 12 48\ndirect\n0.219746 0.026087 0.179219 Li\n0.719746 0.973913 0.320781 Li\n0.280254 0.026087 0.679219 Li\n0.780254 0.973913 0.820781 Li\n0.471565 0.629696 0.620155 Ti\n0.971565 0.370304 0.879845 Ti\n0.040106 0.855862 0.390036 Ti\n0.540106 0.144138 0.109964 Ti\n0.459894 0.855862 0.890036 Ti\n0.959894 0.144138 0.609964 Ti\n0.028435 0.629696 0.120155 Ti\n0.528435 0.370304 0.379845 Ti\n0.749236 0.538890 0.493008 P\n0.618119 0.250609 0.852517 P\n0.893510 0.964726 0.143827 P\n0.118119 0.749391 0.647483 P\n0.393510 0.035274 0.356173 P\n0.249236 0.461110 0.006992 P\n0.750764 0.538890 0.993008 P\n0.606490 0.964726 0.643827 P\n0.881881 0.250609 0.352517 P\n0.106490 0.035274 0.856173 P\n0.381881 0.749391 0.147483 P\n0.250764 0.461110 0.506992 P\n0.136082 0.625091 0.433642 O\n0.108042 0.208612 0.861121 O\n0.327474 0.484742 0.591852 O\n0.409549 0.915225 0.158887 O\n0.634034 0.543008 0.570334 O\n0.790754 0.297511 0.831660 O\n0.576215 0.183712 0.972618 O\n0.010759 0.931202 0.233318 O\n0.835669 0.732356 0.427768 O\n0.731331 0.992151 0.177934 O\n0.942150 0.146294 0.033385 O\n0.514026 0.418992 0.771912 O\n0.014026 0.581008 0.728088 O\n0.442150 0.853706 0.466615 O\n0.231331 0.007849 0.322066 O\n0.335669 0.267644 0.072232 O\n0.510759 0.068798 0.266682 O\n0.076215 0.816288 0.527382 O\n0.290754 0.702489 0.668340 O\n0.134034 0.456992 0.929666 O\n0.827474 0.515258 0.908148 O\n0.608042 0.791388 0.638879 O\n0.909549 0.084775 0.341113 O\n0.636082 0.374909 0.066358 O\n0.363918 0.625091 0.933642 O\n0.090451 0.915225 0.658887 O\n0.391958 0.208612 0.361121 O\n0.172526 0.484742 0.091852 O\n0.865966 0.543008 0.070334 O\n0.709246 0.297511 0.331660 O\n0.923785 0.183712 0.472618 O\n0.489241 0.931202 0.733318 O\n0.664331 0.732356 0.927768 O\n0.768669 0.992151 0.677934 O\n0.557850 0.146294 0.533385 O\n0.985974 0.418992 0.271912 O\n0.485974 0.581008 0.228088 O\n0.057850 0.853706 0.966615 O\n0.268669 0.007849 0.822066 O\n0.164331 0.267644 0.572232 O\n0.989241 0.068798 0.766682 O\n0.423785 0.816288 0.027382 O\n0.209246 0.702489 0.168340 O\n0.365966 0.456992 0.429666 O\n0.590451 0.084775 0.841113 O\n0.672526 0.515258 0.408148 O\n0.891958 0.791388 0.138879 O\n0.863918 0.374909 0.566358 O\n",
"nsites": 72,
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"elements": [
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"P",
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],
"chemical_system": "Li-O-P-Ti",
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"density_atomic": 0.07974207324120035,
"volume": 902.9110615448577,
"volume_molar": 7.5520243144224395,
"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -590.69707979,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:36:32.654000Z",
"spacegroup": 14
},
{
"id": "mp-1182041",
"created_at": "2022-09-04T14:44:09.756170Z",
"structure_string": "Fe4 S4 Cl4 O40\n1.0\n7.022028 0.000000 0.000000\n0.000000 11.196516 0.000000\n0.000000 2.960054 13.809978\nFe S Cl O\n4 4 4 40\ndirect\n0.168939 0.678376 0.083324 Fe\n0.668939 0.321624 0.416676 Fe\n0.831061 0.321624 0.916676 Fe\n0.331061 0.678376 0.583324 Fe\n0.840636 0.739824 0.213351 S\n0.340636 0.260176 0.286649 S\n0.159364 0.260176 0.786649 S\n0.659364 0.739824 0.713351 S\n0.151994 0.824152 0.886052 Cl\n0.651994 0.175848 0.613948 Cl\n0.848006 0.175848 0.113948 Cl\n0.348006 0.824152 0.386052 Cl\n0.230339 0.016016 0.077897 O\n0.730339 0.983984 0.422103 O\n0.769661 0.983984 0.922103 O\n0.269661 0.016016 0.577897 O\n0.290348 0.786977 0.980704 O\n0.790348 0.213023 0.519296 O\n0.709652 0.213023 0.019296 O\n0.209652 0.786977 0.480704 O\n0.149012 0.545333 0.054631 O\n0.649012 0.454667 0.445369 O\n0.850988 0.454667 0.945369 O\n0.350988 0.545333 0.554631 O\n0.316019 0.688526 0.168849 O\n0.816019 0.311474 0.331151 O\n0.683981 0.311474 0.831151 O\n0.183981 0.688526 0.668849 O\n0.937244 0.742166 0.112881 O\n0.437244 0.257834 0.387119 O\n0.062756 0.257834 0.887119 O\n0.562756 0.742166 0.612881 O\n0.573069 0.524551 0.008211 O\n0.073069 0.475449 0.491789 O\n0.426931 0.475449 0.991789 O\n0.926931 0.524551 0.508211 O\n0.697689 0.641333 0.230205 O\n0.197689 0.358667 0.269795 O\n0.302311 0.358667 0.769795 O\n0.802311 0.641333 0.730205 O\n0.752534 0.859968 0.204531 O\n0.252534 0.140032 0.295469 O\n0.247466 0.140032 0.795469 O\n0.747466 0.859968 0.704531 O\n0.985601 0.713083 0.289699 O\n0.485601 0.286917 0.210301 O\n0.014399 0.286917 0.710301 O\n0.514399 0.713083 0.789699 O\n0.621289 0.993891 0.875616 O\n0.121289 0.006109 0.624384 O\n0.378711 0.006109 0.124384 O\n0.878711 0.993891 0.375616 O\n",
"nsites": 52,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Fe-O-S",
"density": 1.7334231248401997,
"density_atomic": 0.04789221185798997,
"volume": 1085.771526990452,
"volume_molar": 12.574363401416615,
"formula_full": "Fe4 S4 Cl4 O40",
"formula_reduced": "FeSClO10",
"formula_anonymous": "ABCD10",
"energy": -275.16039602,
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"spacegroup": 14
},
{
"id": "mp-771058",
"created_at": "2022-09-04T14:44:09.057433Z",
"structure_string": "Li8 Cr6 Co2 O16\n1.0\n5.109185 0.000000 0.000000\n1.679489 5.615238 0.000000\n2.519102 2.302464 9.997731\nLi Cr Co O\n8 6 2 16\ndirect\n0.006181 0.933426 0.375042 Li\n0.997784 0.558720 0.628762 Li\n0.991867 0.316098 0.126457 Li\n0.008133 0.683902 0.873543 Li\n0.002216 0.441280 0.371238 Li\n0.993819 0.066574 0.624958 Li\n0.000007 0.809309 0.127183 Li\n0.999993 0.190691 0.872817 Li\n0.499696 0.747920 0.500173 Cr\n0.500196 0.124718 0.250212 Cr\n0.500000 0.500000 0.000000 Cr\n0.500304 0.252080 0.499827 Cr\n0.499804 0.875282 0.749788 Cr\n0.500000 0.000000 0.000000 Cr\n0.499898 0.625148 0.249823 Co\n0.500102 0.374852 0.750177 Co\n0.276533 0.339743 0.932448 O\n0.726957 0.161161 0.064716 O\n0.273061 0.088746 0.436262 O\n0.726939 0.911254 0.563738 O\n0.722371 0.533623 0.813340 O\n0.276500 0.707096 0.686970 O\n0.277629 0.466377 0.186660 O\n0.723500 0.292904 0.313030 O\n0.273043 0.838839 0.935284 O\n0.723467 0.660257 0.067552 O\n0.276551 0.589832 0.431573 O\n0.723449 0.410168 0.568427 O\n0.277921 0.217563 0.686443 O\n0.276744 0.958084 0.186955 O\n0.723256 0.041916 0.813045 O\n0.722079 0.782437 0.313557 O\n",
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],
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"density": 4.2919812641798485,
"density_atomic": 0.11156519633095405,
"volume": 286.82780161183223,
"volume_molar": 5.397866859961902,
"formula_full": "Li8 Cr6 Co2 O16",
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"updated_at": "2021-11-28T01:36:25.622000Z",
"spacegroup": 2
},
{
"id": "mp-1193267",
"created_at": "2022-09-04T14:44:07.437258Z",
"structure_string": "Fe4 Cu2 P4 O20\n1.0\n-6.086238 0.000007 3.276920\n-6.058698 0.000022 -4.007688\n0.000025 -8.140897 0.000038\nFe Cu P O\n4 2 4 20\ndirect\n0.257623 0.516920 0.224136 Fe\n0.742405 0.983140 0.724167 Fe\n0.259007 0.024455 0.279594 Fe\n0.741053 0.475572 0.779547 Fe\n0.001563 0.499761 0.499984 Cu\n0.998439 0.999976 0.999978 Cu\n0.742786 0.256018 0.406971 P\n0.741262 0.756415 0.092746 P\n0.258717 0.743577 0.592718 P\n0.257196 0.243986 0.906996 P\n0.660640 0.135396 0.516447 O\n0.658947 0.635020 0.983769 O\n0.341014 0.865040 0.483794 O\n0.339361 0.364645 0.016424 O\n0.560013 0.422414 0.302331 O\n0.557918 0.924422 0.195430 O\n0.442117 0.575622 0.695406 O\n0.439977 0.077665 0.802293 O\n0.839731 0.357443 0.535031 O\n0.839108 0.855599 0.963109 O\n0.160862 0.644363 0.463110 O\n0.160279 0.142489 0.035018 O\n0.933471 0.114741 0.293940 O\n0.932465 0.615602 0.204490 O\n0.067525 0.884421 0.704484 O\n0.066484 0.385334 0.793983 O\n0.204489 0.801420 0.140269 O\n0.211262 0.300750 0.361779 O\n0.788738 0.199241 0.861839 O\n0.795550 0.698553 0.640217 O\n",
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],
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"volume": 360.1989671216066,
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"formula_full": "Fe4 Cu2 P4 O20",
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{
"id": "mp-1204893",
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"structure_string": "Cu2 H12 C8 N16\n1.0\n-7.057028 0.000000 3.080089\n0.107099 0.000000 -7.461892\n0.000000 -9.631612 0.000000\nCu H C N\n2 12 8 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.364948 0.143459 0.977793 H\n0.635052 0.356541 0.477793 H\n0.635052 0.856541 0.022207 H\n0.364948 0.643459 0.522207 H\n0.277491 0.913989 0.919855 H\n0.722509 0.586011 0.419855 H\n0.722509 0.086011 0.080145 H\n0.277491 0.413989 0.580145 H\n0.281734 0.092876 0.815896 H\n0.718266 0.407124 0.315896 H\n0.718266 0.907124 0.184104 H\n0.281734 0.592876 0.684104 H\n0.876948 0.081851 0.709622 C\n0.123052 0.418149 0.209622 C\n0.123052 0.918149 0.290378 C\n0.876948 0.581851 0.790378 C\n0.743126 0.973764 0.494919 C\n0.256874 0.526236 0.994919 C\n0.256874 0.026236 0.505081 C\n0.743126 0.473764 0.005081 C\n0.260097 0.043468 0.916794 N\n0.739903 0.456532 0.416795 N\n0.739903 0.956532 0.083206 N\n0.260097 0.543468 0.583206 N\n0.920003 0.077884 0.826718 N\n0.079997 0.422116 0.326718 N\n0.079997 0.922116 0.173282 N\n0.920003 0.577884 0.673282 N\n0.839186 0.110614 0.583495 N\n0.160814 0.389386 0.083495 N\n0.160814 0.889386 0.416505 N\n0.839186 0.610614 0.916505 N\n0.658795 0.861577 0.406586 N\n0.341205 0.638423 0.906586 N\n0.341205 0.138423 0.593414 N\n0.658795 0.361577 0.093414 N\n",
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{
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