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{
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{
"id": "mp-1075904",
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"structure_string": "Eu1 Fe1 O3\n1.0\n3.865278 0.000000 0.000000\n0.000000 3.865278 0.000000\n0.000000 0.000000 3.865278\nEu Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"formula_full": "Gd6 Fe23",
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"energy": -243.228534,
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"updated_at": "2021-11-28T01:37:30.880000Z",
"spacegroup": 225
},
{
"id": "mp-1063174",
"created_at": "2022-09-04T14:46:23.901366Z",
"structure_string": "Gd1 Au2\n1.0\n-1.898085 1.898085 4.560455\n1.898085 -1.898085 4.560455\n1.898085 1.898085 -4.560455\nGd Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.664736 0.664736 0.000000 Au\n0.335264 0.335264 0.000000 Au\n",
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"formula_full": "Gd1 Au2",
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"spacegroup": 139
},
{
"id": "mp-542558",
"created_at": "2022-09-04T14:46:23.674408Z",
"structure_string": "K4 U4 Cr4 O24\n1.0\n8.416848 0.000000 0.000000\n0.000000 6.851061 0.000000\n0.000000 2.496493 10.247844\nK U Cr O\n4 4 4 24\ndirect\n0.264036 0.036558 0.149497 K\n0.764036 0.963442 0.350503 K\n0.735964 0.963442 0.850503 K\n0.235964 0.036558 0.649497 K\n0.978938 0.513711 0.177302 U\n0.478938 0.486289 0.322698 U\n0.021062 0.486289 0.822698 U\n0.521062 0.513711 0.677302 U\n0.643074 0.383400 0.052785 Cr\n0.143074 0.616600 0.447215 Cr\n0.356926 0.616600 0.947215 Cr\n0.856926 0.383400 0.552785 Cr\n0.562536 0.545673 0.895394 O\n0.062536 0.454327 0.604606 O\n0.437464 0.454327 0.104606 O\n0.937464 0.545673 0.395394 O\n0.709284 0.418413 0.212819 O\n0.209284 0.581587 0.287181 O\n0.290716 0.581587 0.787181 O\n0.790716 0.418413 0.712819 O\n0.019720 0.242676 0.233379 O\n0.519720 0.757324 0.266621 O\n0.980280 0.757324 0.766621 O\n0.480280 0.242676 0.733379 O\n0.843468 0.470274 0.992050 O\n0.343468 0.529726 0.507950 O\n0.156532 0.529726 0.007950 O\n0.656532 0.470274 0.492050 O\n0.937255 0.784659 0.126952 O\n0.437255 0.215341 0.373048 O\n0.062745 0.215341 0.873048 O\n0.562745 0.784659 0.626952 O\n0.633787 0.147077 0.056802 O\n0.133787 0.852923 0.443198 O\n0.366213 0.852923 0.943198 O\n0.866213 0.147077 0.556802 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.778378033459759,
"density_atomic": 0.06092039020900242,
"volume": 590.9351512111647,
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"formula_full": "K4 U4 Cr4 O24",
"formula_reduced": "KUCrO6",
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"spacegroup": 14
},
{
"id": "mp-766470",
"created_at": "2022-09-04T14:46:23.677737Z",
"structure_string": "Na6 Ca3 Mn1 C6 O18 F2\n1.0\n7.096526 0.000000 0.000000\n1.536844 7.916723 0.000000\n0.773385 3.941684 7.996755\nNa Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.516831 0.407076 0.344479 Na\n0.680140 0.055133 0.770949 Na\n0.183223 0.046840 0.783876 Na\n0.018342 0.752237 0.652607 Na\n0.681103 0.831612 0.218307 Na\n0.181144 0.828440 0.228922 Na\n0.030172 0.368657 0.381055 Ca\n0.845038 0.297757 0.020177 Ca\n0.346733 0.320580 0.976399 Ca\n0.534934 0.749060 0.622292 Mn\n0.994765 0.674777 0.006439 C\n0.804509 0.053179 0.390381 C\n0.307986 0.059775 0.388085 C\n0.496599 0.678845 0.987287 C\n0.799065 0.449102 0.617147 C\n0.313279 0.451365 0.609943 C\n0.974060 0.667900 0.155145 O\n0.466715 0.716651 0.113279 O\n0.228643 0.524083 0.466091 O\n0.900808 0.284511 0.654285 O\n0.388780 0.276128 0.683112 O\n0.545624 0.504022 0.010797 O\n0.803087 0.236538 0.312869 O\n0.968191 0.832184 0.874620 O\n0.304983 0.232471 0.272973 O\n0.719717 0.981061 0.534705 O\n0.204518 0.030828 0.521527 O\n0.477728 0.813877 0.834170 O\n0.890696 0.951419 0.320037 O\n0.412767 0.919427 0.369239 O\n0.043596 0.515123 0.994064 O\n0.785900 0.522806 0.722744 O\n0.319917 0.557859 0.686297 O\n0.710226 0.544858 0.475079 O\n0.136165 0.131367 0.002035 F\n0.635240 0.132010 0.998585 F\n",
"nsites": 36,
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"elements": [
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],
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"volume": 449.26753674107306,
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"formula_full": "Na6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Na6Ca3MnC6(O9F)2",
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"energy": -258.77798847,
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},
{
"id": "mp-1234623",
"created_at": "2022-09-04T14:46:23.691319Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.066785 5.302261 6.753639\n3.007612 5.225943 -6.719169\n-6.017689 0.013195 -6.710210\nMg Ag Pb O\n1 14 6 18\ndirect\n0.737919 0.583369 0.924018 Mg\n0.832324 0.160744 0.647262 Ag\n0.175348 0.306686 0.843214 Ag\n0.652167 0.864756 0.828613 Ag\n0.495344 0.012648 0.488650 Ag\n0.068625 0.912037 0.922357 Ag\n0.250299 0.749563 0.731855 Ag\n0.423387 0.598057 0.595568 Ag\n0.588689 0.407117 0.415213 Ag\n0.734603 0.256486 0.246191 Ag\n0.932261 0.081495 0.088154 Ag\n0.023649 0.503886 0.495470 Ag\n0.837705 0.678270 0.198969 Ag\n0.170531 0.846573 0.329587 Ag\n0.467375 0.475487 0.030609 Ag\n0.495460 0.167690 0.838031 Pb\n0.881634 0.453236 0.795845 Pb\n0.169527 0.168541 0.493346 Pb\n0.829732 0.837448 0.502986 Pb\n0.163172 0.503471 0.171310 Pb\n0.494005 0.841271 0.168711 Pb\n0.757411 0.183136 0.839230 O\n0.539850 0.434267 0.839655 O\n0.902976 0.111330 0.471569 O\n0.225531 0.133745 0.767110 O\n0.826938 0.784864 0.775797 O\n0.462952 0.894679 0.897262 O\n0.150966 0.505797 0.905761 O\n0.436348 0.187535 0.561980 O\n0.830501 0.568139 0.523417 O\n0.523247 0.106172 0.102380 O\n0.202704 0.439927 0.446205 O\n0.895817 0.503040 0.121548 O\n0.557584 0.826053 0.437955 O\n0.136449 0.239279 0.227899 O\n0.760219 0.861759 0.229646 O\n0.432373 0.568252 0.202951 O\n0.104109 0.900674 0.511427 O\n0.225407 0.775955 0.151096 O\n",
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{
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"structure_string": "Mg12 Fe2 Sb2\n1.0\n4.848796 0.000000 0.000000\n0.000000 6.267211 0.000000\n0.000000 0.000000 10.528630\nMg Fe Sb\n12 2 2\ndirect\n0.000000 0.742207 0.581626 Mg\n0.000000 0.257793 0.581626 Mg\n0.000000 0.000000 0.336067 Mg\n0.500000 0.736299 0.411838 Mg\n0.500000 0.263701 0.411838 Mg\n0.500000 0.000000 0.169530 Mg\n0.000000 0.242207 0.081626 Mg\n0.000000 0.757793 0.081626 Mg\n0.000000 0.500000 0.836067 Mg\n0.500000 0.236299 0.911838 Mg\n0.500000 0.763701 0.911838 Mg\n0.500000 0.500000 0.669530 Mg\n0.000000 0.000000 0.831638 Fe\n0.000000 0.500000 0.331638 Fe\n0.500000 0.000000 0.675838 Sb\n0.500000 0.500000 0.175838 Sb\n",
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"volume": 319.94851077652635,
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"formula_full": "Mg12 Fe2 Sb2",
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{
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"structure_string": "K6 Nd6 P8 S32\n1.0\n5.930213 8.189746 0.000000\n-5.930213 8.189746 0.000000\n0.000000 0.213117 15.034485\nK Nd P S\n6 6 8 32\ndirect\n0.970839 0.608305 0.337698 K\n0.000000 0.000000 0.000000 K\n0.608305 0.970839 0.837698 K\n0.029161 0.391695 0.662302 K\n0.391695 0.029161 0.162302 K\n0.000000 0.000000 0.500000 K\n0.748705 0.251295 0.250000 Nd\n0.251295 0.748705 0.750000 Nd\n0.512695 0.748057 0.487810 Nd\n0.487305 0.251943 0.512190 Nd\n0.251943 0.487305 0.012190 Nd\n0.748057 0.512695 0.987810 Nd\n0.037126 0.332073 0.139585 P\n0.765482 0.397262 0.475564 P\n0.332073 0.037126 0.639585 P\n0.962874 0.667927 0.860415 P\n0.234518 0.602738 0.524436 P\n0.602738 0.234518 0.024436 P\n0.667927 0.962874 0.360415 P\n0.397262 0.765482 0.975564 P\n0.453727 0.585796 0.897908 S\n0.600338 0.807317 0.312978 S\n0.254641 0.728491 0.420446 S\n0.209201 0.423937 0.476322 S\n0.414204 0.546273 0.602092 S\n0.295303 0.925135 0.893279 S\n0.155617 0.525723 0.828675 S\n0.052741 0.319400 0.003141 S\n0.844383 0.474277 0.171325 S\n0.474277 0.844383 0.671325 S\n0.807317 0.600338 0.812978 S\n0.040918 0.144881 0.193880 S\n0.959082 0.855119 0.806120 S\n0.680600 0.947259 0.496859 S\n0.525723 0.155617 0.328675 S\n0.790799 0.576063 0.523678 S\n0.546273 0.414204 0.102092 S\n0.423937 0.209201 0.976322 S\n0.074865 0.704697 0.606721 S\n0.192683 0.399662 0.187022 S\n0.947259 0.680599 0.996859 S\n0.704697 0.074865 0.106721 S\n0.925135 0.295303 0.393279 S\n0.144881 0.040918 0.693880 S\n0.745359 0.271509 0.579554 S\n0.585796 0.453727 0.397908 S\n0.399662 0.192683 0.687022 S\n0.271509 0.745359 0.079554 S\n0.728491 0.254641 0.920446 S\n0.319400 0.052741 0.503141 S\n0.855119 0.959082 0.306120 S\n0.576063 0.790799 0.023678 S\n",
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{
"id": "mp-753140",
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"structure_string": "Li3 Ti2 Fe2 O8\n1.0\n3.022311 -3.012153 4.196971\n-2.952613 3.093659 4.206991\n-2.989935 -2.921059 4.251260\nLi Ti Fe O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.231205 0.773297 0.485032 O\n0.775519 0.778119 0.968590 O\n0.232810 0.764080 0.009220 O\n0.220647 0.224299 0.526585 O\n0.779353 0.775701 0.473415 O\n0.767190 0.235920 0.990780 O\n0.224481 0.221881 0.031410 O\n0.768795 0.226703 0.514968 O\n",
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"formula_full": "Li3 Ti2 Fe2 O8",
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{
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{
"id": "mp-1198904",
"created_at": "2022-09-04T14:46:22.453805Z",
"structure_string": "Ca8 Mg26 Zn58\n1.0\n15.009779 0.000000 0.000000\n-7.504890 12.998850 0.000000\n0.000000 0.000000 8.542531\nCa Mg Zn\n8 26 58\ndirect\n0.456587 0.543413 0.250000 Ca\n0.456587 0.913175 0.250000 Ca\n0.086825 0.543413 0.250000 Ca\n0.543413 0.456587 0.750000 Ca\n0.543413 0.086825 0.750000 Ca\n0.913175 0.456587 0.750000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.120451 0.879549 0.933339 Mg\n0.120451 0.240901 0.933339 Mg\n0.759099 0.879549 0.933339 Mg\n0.879549 0.120451 0.066661 Mg\n0.879549 0.759099 0.066661 Mg\n0.240901 0.120451 0.066661 Mg\n0.879549 0.120451 0.433339 Mg\n0.879549 0.759099 0.433339 Mg\n0.240901 0.120451 0.433339 Mg\n0.120451 0.879549 0.566661 Mg\n0.120451 0.240901 0.566661 Mg\n0.759099 0.879549 0.566661 Mg\n0.231193 0.768807 0.452450 Mg\n0.231193 0.462385 0.452450 Mg\n0.537615 0.768807 0.452450 Mg\n0.768807 0.231193 0.547550 Mg\n0.768807 0.537615 0.547550 Mg\n0.462385 0.231193 0.547550 Mg\n0.768807 0.231193 0.952450 Mg\n0.768807 0.537615 0.952450 Mg\n0.462385 0.231193 0.952450 Mg\n0.231193 0.768807 0.047550 Mg\n0.231193 0.462385 0.047550 Mg\n0.537615 0.768807 0.047550 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.567745 0.432255 0.407805 Zn\n0.567745 0.135491 0.407805 Zn\n0.864509 0.432255 0.407805 Zn\n0.432255 0.567745 0.592195 Zn\n0.432255 0.864509 0.592195 Zn\n0.135491 0.567745 0.592195 Zn\n0.432255 0.567745 0.907805 Zn\n0.432255 0.864509 0.907805 Zn\n0.135491 0.567745 0.907805 Zn\n0.567745 0.432255 0.092195 Zn\n0.567745 0.135491 0.092195 Zn\n0.864509 0.432255 0.092195 Zn\n0.065851 0.756726 0.250000 Zn\n0.243274 0.309124 0.250000 Zn\n0.690876 0.934149 0.250000 Zn\n0.243274 0.934149 0.250000 Zn\n0.690876 0.756726 0.250000 Zn\n0.065851 0.309124 0.250000 Zn\n0.934149 0.243274 0.750000 Zn\n0.756726 0.690876 0.750000 Zn\n0.309124 0.065851 0.750000 Zn\n0.756726 0.065851 0.750000 Zn\n0.309124 0.243274 0.750000 Zn\n0.934149 0.690876 0.750000 Zn\n0.409285 0.290242 0.250000 Zn\n0.709758 0.119043 0.250000 Zn\n0.880957 0.590715 0.250000 Zn\n0.709758 0.590715 0.250000 Zn\n0.880957 0.290242 0.250000 Zn\n0.409285 0.119043 0.250000 Zn\n0.590715 0.709758 0.750000 Zn\n0.290242 0.880957 0.750000 Zn\n0.119043 0.409285 0.750000 Zn\n0.290242 0.409285 0.750000 Zn\n0.119043 0.709758 0.750000 Zn\n0.590715 0.880957 0.750000 Zn\n0.364277 0.364277 0.500000 Zn\n0.635723 0.000000 0.500000 Zn\n0.000000 0.635723 0.500000 Zn\n0.635723 0.635723 0.500000 Zn\n0.000000 0.364277 0.500000 Zn\n0.364277 0.000000 0.500000 Zn\n0.635723 0.635723 0.000000 Zn\n0.364277 0.000000 0.000000 Zn\n0.000000 0.364277 0.000000 Zn\n0.364277 0.364277 0.000000 Zn\n0.000000 0.635723 0.000000 Zn\n0.635723 0.000000 0.000000 Zn\n0.333333 0.666667 0.402432 Zn\n0.666667 0.333333 0.597568 Zn\n0.666667 0.333333 0.902432 Zn\n0.333333 0.666667 0.097568 Zn\n0.069310 0.930690 0.250000 Zn\n0.069310 0.138620 0.250000 Zn\n0.861380 0.930690 0.250000 Zn\n0.930690 0.069310 0.750000 Zn\n0.930690 0.861380 0.750000 Zn\n0.138620 0.069310 0.750000 Zn\n",
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}