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{
"id": "mp-779833",
"created_at": "2022-09-04T14:43:16.672038Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.693486 0.000000 0.000000\n-2.896663 8.235958 0.000000\n-2.920225 -4.100358 7.150971\nHf N O\n16 16 8\ndirect\n0.998418 0.009859 0.499783 Hf\n0.251528 0.706700 0.464376 Hf\n0.778792 0.530556 0.251703 Hf\n0.285399 0.042568 0.249046 Hf\n0.739877 0.786462 0.034503 Hf\n0.031598 0.260216 0.284406 Hf\n0.535129 0.253439 0.784162 Hf\n0.966442 0.741669 0.714481 Hf\n0.003719 0.490296 0.994716 Hf\n0.499537 0.999410 0.001825 Hf\n0.467197 0.741644 0.212767 Hf\n0.489129 0.489937 0.488824 Hf\n0.258756 0.215679 0.967124 Hf\n0.214755 0.462141 0.749721 Hf\n0.715360 0.969198 0.750818 Hf\n0.755466 0.293013 0.542681 Hf\n0.732065 0.760858 0.271315 N\n0.227797 0.955358 0.965528 N\n0.538343 0.273157 0.043828 N\n0.512420 0.745040 0.470905 N\n0.989903 0.464869 0.230764 N\n0.267857 0.232158 0.724467 N\n0.487382 0.258316 0.531078 N\n0.257524 0.271547 0.227790 N\n0.774977 0.226483 0.767890 N\n0.773104 0.041448 0.031080 N\n0.466901 0.729083 0.955159 N\n0.241152 0.467200 0.018012 N\n0.009728 0.544410 0.774782 N\n0.730692 0.493781 0.457366 N\n0.274142 0.516358 0.549009 N\n0.945879 0.219014 0.481107 N\n0.958618 0.002271 0.729631 O\n0.039248 0.984380 0.266287 O\n0.450806 0.965285 0.728019 O\n0.057513 0.782262 0.523717 O\n0.748648 0.729881 0.778560 O\n0.756679 0.535286 0.977031 O\n0.540984 0.032072 0.269528 O\n0.226530 0.776693 0.236211 O\n",
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{
"id": "mp-1025283",
"created_at": "2022-09-04T14:43:16.676036Z",
"structure_string": "Pr1 In5 Rh1\n1.0\n4.716939 0.000000 0.000000\n0.000000 4.716939 0.000000\n0.000000 0.000000 7.651895\nPr In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.304350 In\n0.000000 0.500000 0.695650 In\n0.500000 0.000000 0.304350 In\n0.500000 0.000000 0.695650 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Rh\n",
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"formula_full": "Pr1 In5 Rh1",
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"energy": -29.01493455,
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},
{
"id": "mp-1042994",
"created_at": "2022-09-04T14:43:16.642789Z",
"structure_string": "Cr6 Fe4 O24\n1.0\n6.698269 0.000000 0.000000\n-1.924017 8.270089 0.000000\n-2.498371 -3.658139 8.881645\nCr Fe O\n6 4 24\ndirect\n0.883658 0.894571 0.661719 Cr\n0.116342 0.105429 0.338281 Cr\n0.217695 0.665518 0.260543 Cr\n0.782305 0.334482 0.739457 Cr\n0.597181 0.256959 0.134531 Cr\n0.402819 0.743041 0.865469 Cr\n0.376451 0.958279 0.606942 Fe\n0.623549 0.041721 0.393058 Fe\n0.050169 0.212592 0.018283 Fe\n0.949831 0.787408 0.981717 Fe\n0.074424 0.053846 0.148998 O\n0.925576 0.946154 0.851002 O\n0.570550 0.134987 0.240645 O\n0.429450 0.865013 0.759355 O\n0.179953 0.452855 0.182146 O\n0.820047 0.547145 0.817854 O\n0.979225 0.282155 0.840982 O\n0.020775 0.717845 0.159018 O\n0.239168 0.799722 0.962962 O\n0.760832 0.200278 0.037038 O\n0.892398 0.002653 0.361184 O\n0.107602 0.997347 0.638816 O\n0.543550 0.217747 0.735909 O\n0.456450 0.782253 0.264091 O\n0.344658 0.220180 0.017307 O\n0.655342 0.779820 0.982693 O\n0.333081 0.050051 0.429276 O\n0.666919 0.949949 0.570724 O\n0.222454 0.719615 0.438269 O\n0.777546 0.280385 0.561731 O\n0.703329 0.458593 0.243385 O\n0.296671 0.541407 0.756615 O\n0.165870 0.310058 0.413035 O\n0.834130 0.689942 0.586965 O\n",
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"formula_full": "Cr6 Fe4 O24",
"formula_reduced": "Cr3(FeO6)2",
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{
"id": "mp-1103893",
"created_at": "2022-09-04T14:43:16.683369Z",
"structure_string": "Lu4 Mn2 Se8\n1.0\n0.000000 5.720318 5.720318\n5.720318 0.000000 5.720318\n5.720318 5.720318 0.000000\nLu Mn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.862546 0.379151 0.379151 Se\n0.379151 0.862546 0.379151 Se\n0.379151 0.379151 0.862546 Se\n0.379151 0.379151 0.379151 Se\n0.387454 0.870849 0.870849 Se\n0.870849 0.387454 0.870849 Se\n0.870849 0.870849 0.387454 Se\n0.870849 0.870849 0.870849 Se\n",
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"density": 6.393672110551152,
"density_atomic": 0.03739706529454761,
"volume": 374.36092617784,
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"formula_full": "Lu4 Mn2 Se8",
"formula_reduced": "Lu2MnSe4",
"formula_anonymous": "AB2C4",
"energy": -88.30702525,
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"spacegroup": 227
},
{
"id": "mp-23230",
"created_at": "2022-09-04T14:43:16.868297Z",
"structure_string": "P4 Cl12\n1.0\n6.523152 0.000000 0.000000\n0.000000 8.987533 0.000000\n0.000000 0.000000 10.074485\nP Cl\n4 12\ndirect\n0.923728 0.972501 0.750000 P\n0.423728 0.527499 0.250000 P\n0.576272 0.472501 0.750000 P\n0.076272 0.027499 0.250000 P\n0.744751 0.902858 0.907885 Cl\n0.244751 0.597142 0.092115 Cl\n0.755249 0.402858 0.592115 Cl\n0.255249 0.097142 0.407885 Cl\n0.851338 0.190076 0.250000 Cl\n0.351338 0.309924 0.750000 Cl\n0.648662 0.690076 0.250000 Cl\n0.148662 0.809924 0.750000 Cl\n0.744751 0.902858 0.592115 Cl\n0.244751 0.597142 0.407885 Cl\n0.755249 0.402858 0.907885 Cl\n0.255249 0.097142 0.092115 Cl\n",
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"formula_full": "P4 Cl12",
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},
{
"id": "mp-1225096",
"created_at": "2022-09-04T14:43:16.881363Z",
"structure_string": "Ga4 Mo12 S24\n1.0\n-4.963520 -4.963520 0.000000\n0.000000 0.000000 -9.923388\n4.955931 -9.919452 -4.961694\nGa Mo S\n4 12 24\ndirect\n0.500000 0.751631 0.000000 Ga\n0.000000 0.001466 0.000000 Ga\n0.332870 0.332423 0.334259 Ga\n0.667130 0.666684 0.665741 Ga\n0.200809 0.392839 0.000000 Mo\n0.537832 0.730912 0.338052 Mo\n0.875884 0.068964 0.661948 Mo\n0.070943 0.670591 0.858114 Mo\n0.399984 0.006507 0.200031 Mo\n0.733956 0.334649 0.532087 Mo\n0.929057 0.528704 0.141886 Mo\n0.266044 0.866737 0.467913 Mo\n0.600016 0.206538 0.799969 Mo\n0.799191 0.392839 0.000000 Mo\n0.124116 0.730912 0.338052 Mo\n0.462168 0.068964 0.661948 Mo\n0.728203 0.136279 0.000000 S\n0.060872 0.468300 0.334775 S\n0.395648 0.803076 0.665225 S\n0.576104 0.440589 0.847793 S\n0.908981 0.773313 0.182038 S\n0.243476 0.107215 0.513048 S\n0.423896 0.288381 0.152207 S\n0.756524 0.620264 0.486952 S\n0.091019 0.955351 0.817962 S\n0.271797 0.136279 0.000000 S\n0.604352 0.468300 0.334775 S\n0.939128 0.803076 0.665225 S\n0.752091 0.621949 0.000000 S\n0.066516 0.966583 0.334425 S\n0.400941 0.301009 0.665575 S\n0.910848 0.275407 0.178305 S\n0.243977 0.611581 0.512046 S\n0.585224 0.962627 0.829551 S\n0.089152 0.453711 0.821695 S\n0.414776 0.792179 0.170449 S\n0.756023 0.123627 0.487954 S\n0.247909 0.621949 0.000000 S\n0.599059 0.966583 0.334425 S\n0.933484 0.301009 0.665575 S\n",
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{
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"structure_string": "Li5 Zn4 B4 O12\n1.0\n5.116352 0.000000 0.000000\n2.543374 4.440987 0.000000\n0.142050 0.218358 11.510612\nLi Zn B O\n5 4 4 12\ndirect\n0.024128 0.660376 0.839085 Li\n0.023634 0.638372 0.468648 Li\n0.969983 0.660658 0.284953 Li\n0.018674 0.312518 0.666509 Li\n0.011872 0.337020 0.080381 Li\n0.656896 0.014606 0.639222 Zn\n0.672367 0.314634 0.887898 Zn\n0.326690 0.998814 0.366283 Zn\n0.331213 0.687695 0.102189 Zn\n0.342902 0.990672 0.870373 B\n0.660999 0.330161 0.377909 B\n0.343316 0.670981 0.632909 B\n0.658552 0.012229 0.116112 B\n0.615866 0.973195 0.839426 O\n0.369344 0.579934 0.364181 O\n0.075860 0.654178 0.637994 O\n0.920945 0.732258 0.122472 O\n0.323729 0.944507 0.604339 O\n0.675717 0.266814 0.080338 O\n0.327904 0.734332 0.903584 O\n0.699952 0.038445 0.392108 O\n0.079689 0.269951 0.868032 O\n0.912428 0.370757 0.377520 O\n0.615564 0.413457 0.656129 O\n0.382976 0.035538 0.146004 O\n",
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{
"id": "mp-726272",
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"structure_string": "Cs2 Zn6 P6 O24\n1.0\n-5.269299 0.000000 0.000000\n2.561209 7.792585 0.000000\n-0.006299 -1.477776 -15.082847\nCs Zn P O\n2 6 6 24\ndirect\n0.790146 0.093607 0.745373 Cs\n0.209854 0.906393 0.254627 Cs\n0.512129 0.580268 0.861791 Zn\n0.487871 0.419732 0.138209 Zn\n0.133777 0.833174 0.573507 Zn\n0.866223 0.166826 0.426493 Zn\n0.125440 0.821679 0.951470 Zn\n0.874560 0.178321 0.048530 Zn\n0.367697 0.220188 0.938920 P\n0.632303 0.779812 0.061080 P\n0.059199 0.657466 0.753533 P\n0.940801 0.342534 0.246467 P\n0.390274 0.240578 0.542186 P\n0.609726 0.759422 0.457814 P\n0.371270 0.335794 0.863827 O\n0.628730 0.664206 0.136173 O\n0.731792 0.704206 0.971565 O\n0.268208 0.295794 0.028435 O\n0.227040 0.689085 0.844096 O\n0.772960 0.310915 0.155904 O\n0.781599 0.674972 0.775323 O\n0.218401 0.325028 0.224677 O\n0.750117 0.748852 0.545769 O\n0.249883 0.251148 0.454231 O\n0.329288 0.775338 0.474382 O\n0.670712 0.224662 0.525618 O\n0.219756 0.088769 0.591496 O\n0.780244 0.911231 0.408504 O\n0.209941 0.798003 0.694761 O\n0.790059 0.201997 0.305239 O\n0.352212 0.795018 0.045476 O\n0.647788 0.204982 0.954524 O\n0.155042 0.044285 0.910572 O\n0.844958 0.955715 0.089428 O\n0.016835 0.474255 0.710157 O\n0.983165 0.525745 0.289843 O\n0.428856 0.410996 0.602515 O\n0.571144 0.589004 0.397485 O\n",
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{
"id": "mp-623098",
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"structure_string": "Ca4 Fe2 W2 O12\n1.0\n5.583869 0.000000 0.000000\n0.000000 5.673839 0.000000\n0.000000 0.000000 7.884765\nCa Fe W O\n4 2 2 12\ndirect\n0.000000 0.499777 0.262015 Ca\n0.500000 0.992475 0.258668 Ca\n0.000000 0.499777 0.737985 Ca\n0.500000 0.992475 0.741332 Ca\n0.500000 0.522220 0.000000 Fe\n0.000000 0.011548 0.500000 Fe\n0.000000 0.026295 0.000000 W\n0.500000 0.512176 0.500000 W\n0.752401 0.765108 0.500000 O\n0.500000 0.529647 0.746217 O\n0.254108 0.785490 0.000000 O\n0.500000 0.529647 0.253783 O\n0.745892 0.785490 0.000000 O\n0.761764 0.287168 0.000000 O\n0.000000 0.027279 0.251213 O\n0.248132 0.264937 0.500000 O\n0.751868 0.264937 0.500000 O\n0.247599 0.765108 0.500000 O\n0.000000 0.027279 0.748787 O\n0.238236 0.287168 0.000000 O\n",
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