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{
"id": "mp-1225274",
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"structure_string": "Fe4 P4 H4 C16 O12 F12\n1.0\n8.202441 0.014453 1.321204\n2.770776 7.852730 1.564642\n0.005934 0.041428 13.209501\nFe P H C O F\n4 4 4 16 12 12\ndirect\n0.790160 0.776244 0.656688 Fe\n0.209840 0.223756 0.343312 Fe\n0.878585 0.905856 0.804860 Fe\n0.121415 0.094144 0.195140 Fe\n0.874188 0.644751 0.810203 P\n0.125812 0.355249 0.189797 P\n0.615555 0.958066 0.760808 P\n0.384445 0.041934 0.239192 P\n0.028031 0.502773 0.819035 H\n0.971969 0.497227 0.180965 H\n0.486362 0.916406 0.832842 H\n0.513638 0.083594 0.167158 H\n0.891239 0.106794 0.738147 C\n0.108761 0.893206 0.261853 C\n0.994535 0.645818 0.601118 C\n0.005465 0.354182 0.398882 C\n0.831993 0.943761 0.935440 C\n0.168007 0.056239 0.064560 C\n0.468338 0.178569 0.712753 C\n0.531662 0.821431 0.287247 C\n0.742615 0.544699 0.916641 C\n0.257385 0.455301 0.083359 C\n0.648984 0.677919 0.626746 C\n0.351016 0.322081 0.373254 C\n0.109986 0.817545 0.796013 C\n0.890014 0.182455 0.203987 C\n0.777798 0.938442 0.546207 C\n0.222202 0.061558 0.453793 C\n0.906762 0.233235 0.694617 O\n0.093238 0.766765 0.305383 O\n0.777141 0.037880 0.473056 O\n0.222859 0.962120 0.526944 O\n0.801708 0.968163 0.020996 O\n0.198292 0.031837 0.979004 O\n0.259458 0.761959 0.789715 O\n0.740542 0.238041 0.210285 O\n0.126986 0.562911 0.565515 O\n0.873014 0.437089 0.434485 O\n0.557485 0.615196 0.606861 O\n0.442515 0.384804 0.393139 O\n0.321602 0.171371 0.681734 F\n0.678398 0.828629 0.318266 F\n0.414247 0.281691 0.788351 F\n0.585753 0.718309 0.211649 F\n0.546776 0.257188 0.631095 F\n0.453224 0.742812 0.368905 F\n0.742972 0.589497 0.010858 F\n0.257028 0.410503 0.989142 F\n0.809184 0.370407 0.927299 F\n0.190816 0.629593 0.072701 F\n0.574687 0.591334 0.897802 F\n0.425313 0.408666 0.102198 F\n",
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"formula_full": "Fe4 P4 H4 C16 O12 F12",
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"spacegroup": 2
},
{
"id": "mp-1233279",
"created_at": "2022-09-04T14:45:33.918189Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.983844 -0.000575 -0.002508\n-2.992420 5.181738 0.000554\n-0.006103 -0.002179 15.819756\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333621 0.666727 0.368868 Ba\n0.333410 0.666622 0.784193 Ba\n0.666375 0.333002 0.633799 Ba\n0.667069 0.333453 0.870927 Ba\n0.333371 0.666659 0.046598 Ba\n0.666475 0.332988 0.242801 Ba\n0.666467 0.333361 0.057902 Mg\n0.000117 0.000014 0.816522 Nb\n0.999919 0.999860 0.194202 Nb\n0.000047 0.000092 0.001069 Ir\n0.666636 0.333501 0.432018 Cl\n0.333225 0.666577 0.579561 Cl\n0.150813 0.301624 0.911441 O\n0.321439 0.160791 0.751857 O\n0.159782 0.319485 0.254066 O\n0.839198 0.678528 0.751818 O\n0.839270 0.160732 0.751827 O\n0.847060 0.694260 0.095486 O\n0.159772 0.840275 0.254097 O\n0.305865 0.152982 0.095644 O\n0.847024 0.152929 0.095443 O\n0.698527 0.849367 0.911369 O\n0.680329 0.840151 0.253965 O\n0.150856 0.849353 0.911492 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.0416131118260505,
"density_atomic": 0.04893053077977801,
"volume": 490.49130711491705,
"volume_molar": 12.30753205417675,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -170.71070073,
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"updated_at": "2021-11-28T01:37:08.055000Z",
"spacegroup": 156
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{
"id": "mp-680067",
"created_at": "2022-09-04T14:39:32.837402Z",
"structure_string": "Ag8 C4 S4 N4 Cl4 O16\n1.0\n2.405619 7.699669 0.000000\n-2.405619 7.699669 0.000000\n0.000000 6.307750 17.310987\nAg C S N Cl O\n8 4 4 4 4 16\ndirect\n0.858483 0.408432 0.868029 Ag\n0.591568 0.141517 0.631971 Ag\n0.408432 0.858483 0.368029 Ag\n0.141517 0.591568 0.131971 Ag\n0.500000 0.000000 0.500000 Ag\n0.214970 0.785030 0.750000 Ag\n0.785030 0.214970 0.250000 Ag\n0.000000 0.500000 0.000000 Ag\n0.789344 0.269839 0.066110 C\n0.730161 0.210656 0.433890 C\n0.210656 0.730161 0.933890 C\n0.269839 0.789344 0.566110 C\n0.300076 0.834487 0.858106 S\n0.834487 0.300076 0.358106 S\n0.165513 0.699924 0.641894 S\n0.699924 0.165513 0.141894 S\n0.851720 0.344312 0.011580 N\n0.344312 0.851720 0.511580 N\n0.655688 0.148280 0.488420 N\n0.148280 0.655688 0.988420 N\n0.869561 0.492325 0.657195 Cl\n0.507675 0.130439 0.842805 Cl\n0.130439 0.507675 0.342805 Cl\n0.492325 0.869561 0.157195 Cl\n0.549278 0.972806 0.918958 O\n0.332825 0.834783 0.170503 O\n0.450722 0.027194 0.081042 O\n0.575102 0.809487 0.659705 O\n0.424898 0.190513 0.340295 O\n0.972293 0.607641 0.282899 O\n0.027707 0.392359 0.717101 O\n0.834783 0.332825 0.670503 O\n0.027194 0.450722 0.581042 O\n0.809487 0.575102 0.159705 O\n0.607641 0.972293 0.782899 O\n0.392359 0.027707 0.217101 O\n0.667175 0.165217 0.829497 O\n0.165217 0.667175 0.329497 O\n0.972806 0.549278 0.418958 O\n0.190513 0.424898 0.840295 O\n",
"nsites": 40,
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"elements": [
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"S",
"N",
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"density": 3.8661682552669463,
"density_atomic": 0.06237481412381282,
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"formula_full": "Ag8 C4 S4 N4 Cl4 O16",
"formula_reduced": "Ag2CSNClO4",
"formula_anonymous": "ABCDE2F4",
"energy": -205.9892463,
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"spacegroup": 15
},
{
"id": "mp-624009",
"created_at": "2022-09-04T14:45:34.902687Z",
"structure_string": "Fe4 Te2 W2 C20 Se2 O20\n1.0\n6.956457 0.000000 0.000000\n0.777395 9.537824 0.000000\n1.892233 1.882079 13.575142\nFe Te W C Se O\n4 2 2 20 2 20\ndirect\n0.280977 0.999729 0.271131 Fe\n0.646700 0.668777 0.634468 Fe\n0.353300 0.331223 0.365532 Fe\n0.719023 0.000271 0.728869 Fe\n0.431211 0.885760 0.680741 Te\n0.568789 0.114240 0.319259 Te\n0.394251 0.272352 0.164709 W\n0.605749 0.727648 0.835291 W\n0.214440 0.246063 0.062885 C\n0.446450 0.864818 0.221252 C\n0.725155 0.524356 0.865223 C\n0.298787 0.258763 0.490533 C\n0.635635 0.388876 0.135746 C\n0.364365 0.611124 0.864254 C\n0.792442 0.503993 0.637205 C\n0.569736 0.416327 0.375476 C\n0.785560 0.753937 0.937115 C\n0.553550 0.135182 0.778748 C\n0.207558 0.496007 0.362795 C\n0.086270 0.951943 0.210199 C\n0.425847 0.843809 0.928915 C\n0.574153 0.156191 0.071085 C\n0.274845 0.475644 0.134777 C\n0.701213 0.741237 0.509467 C\n0.221121 0.909600 0.391066 C\n0.913730 0.048057 0.789801 C\n0.430264 0.583673 0.624524 C\n0.778879 0.090400 0.608934 C\n0.103227 0.220479 0.302096 Se\n0.896773 0.779521 0.697904 Se\n0.707385 0.470753 0.385133 O\n0.324926 0.907441 0.983151 O\n0.675074 0.092559 0.016849 O\n0.112037 0.230623 0.006473 O\n0.117014 0.603034 0.362735 O\n0.548379 0.774609 0.191540 O\n0.228250 0.544731 0.880146 O\n0.961236 0.918700 0.173191 O\n0.292615 0.529247 0.614867 O\n0.734034 0.789590 0.427427 O\n0.211324 0.590994 0.116391 O\n0.887963 0.769377 0.993527 O\n0.038764 0.081300 0.826809 O\n0.771750 0.455269 0.119854 O\n0.815821 0.148506 0.529518 O\n0.184179 0.851494 0.470482 O\n0.451621 0.225391 0.808460 O\n0.265966 0.210410 0.572573 O\n0.788676 0.409006 0.883609 O\n0.882986 0.396966 0.637265 O\n",
"nsites": 50,
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"elements": [
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"W",
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],
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"density": 2.8840986909278077,
"density_atomic": 0.055512171223208784,
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"formula_full": "Fe4 Te2 W2 C20 Se2 O20",
"formula_reduced": "Fe2TeWC10SeO10",
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"energy": -386.52966679,
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"spacegroup": 2
},
{
"id": "mp-1173558",
"created_at": "2022-09-04T14:39:12.556660Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
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"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
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{
"id": "mp-766001",
"created_at": "2022-09-04T14:45:54.157084Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.883578 0.000000 0.000000\n-0.163712 7.477667 0.000000\n-0.120751 -3.512390 6.866526\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.841680 0.411618 0.228592 Li\n0.158320 0.588382 0.771408 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.746210 0.251832 0.748122 Cr\n0.253790 0.748168 0.251878 Cr\n0.899451 0.783173 0.542399 P\n0.603329 0.718450 0.963303 P\n0.396671 0.281550 0.036697 P\n0.100549 0.216827 0.457601 P\n0.752551 0.887303 0.973622 O\n0.788483 0.965522 0.570237 O\n0.723898 0.538264 0.937088 O\n0.995138 0.319745 0.652162 O\n0.750434 0.607615 0.518734 O\n0.460456 0.663364 0.784992 O\n0.962139 0.182227 0.282625 O\n0.505232 0.188250 0.847423 O\n0.494768 0.811750 0.152577 O\n0.037861 0.817773 0.717375 O\n0.539544 0.336636 0.215008 O\n0.249566 0.392385 0.481266 O\n0.004862 0.680255 0.347838 O\n0.276102 0.461736 0.062912 O\n0.211517 0.034478 0.429763 O\n0.247449 0.112697 0.026378 O\n0.896512 0.224038 0.960157 F\n0.399365 0.717446 0.457387 F\n0.600635 0.282554 0.542613 F\n0.103488 0.775962 0.039843 F\n",
"nsites": 30,
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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"energy": -231.50964409,
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{
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"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
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