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{
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{
"id": "mp-1233715",
"created_at": "2022-09-04T14:42:38.581558Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.152368 -0.019528 0.078237\n3.059112 5.285278 -0.002734\n9.400435 5.149254 15.170478\nMg V Zn O\n1 12 6 24\ndirect\n0.680220 0.088297 0.548361 Mg\n0.993169 0.507945 0.163555 V\n0.492468 0.506839 0.163411 V\n0.989919 0.506005 0.499098 V\n0.492185 0.009655 0.163513 V\n0.473481 0.518971 0.328927 V\n0.461942 0.576431 0.485016 V\n0.008631 0.486110 0.839416 V\n0.464493 0.006105 0.484995 V\n0.498996 0.996157 0.838916 V\n0.532861 0.482241 0.668677 V\n0.500175 0.489039 0.838359 V\n0.873726 0.875558 0.958013 V\n0.115081 0.119656 0.048481 Zn\n0.106651 0.151521 0.363188 Zn\n0.495027 0.497754 0.002849 Zn\n0.135329 0.120561 0.708355 Zn\n0.869726 0.889541 0.283271 Zn\n0.935770 0.808049 0.651464 Zn\n0.248769 0.256806 0.090219 O\n0.247070 0.275047 0.234284 O\n0.249504 0.723285 0.090199 O\n0.715706 0.256412 0.089759 O\n0.273788 0.754067 0.239251 O\n0.241590 0.280744 0.409618 O\n0.723551 0.297217 0.242771 O\n0.743089 0.747544 0.086956 O\n0.240352 0.747879 0.409427 O\n0.284765 0.250836 0.571466 O\n0.723005 0.749295 0.243143 O\n0.698699 0.268327 0.421371 O\n0.306653 0.722485 0.583713 O\n0.266568 0.261436 0.756029 O\n0.770450 0.233511 0.594391 O\n0.741519 0.752710 0.417155 O\n0.255709 0.255806 0.910797 O\n0.280269 0.705579 0.756634 O\n0.771217 0.714313 0.593806 O\n0.728253 0.238158 0.761343 O\n0.268940 0.751670 0.912205 O\n0.742242 0.718823 0.774214 O\n0.741564 0.266429 0.913369 O\n0.752282 0.739354 0.913584 O\n",
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{
"id": "mp-1201801",
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"structure_string": "Np4 Co2 O16 F20\n1.0\n6.768069 0.000000 0.000000\n0.000000 8.705593 0.000000\n0.000000 1.469367 10.951764\nNp Co O F\n4 2 16 20\ndirect\n0.367309 0.693446 0.935554 Np\n0.867309 0.806554 0.064446 Np\n0.632691 0.306554 0.064446 Np\n0.132691 0.193446 0.935554 Np\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.852173 0.574233 0.659113 O\n0.352173 0.925767 0.340887 O\n0.147827 0.425767 0.340887 O\n0.647827 0.074233 0.659113 O\n0.045221 0.875991 0.633887 O\n0.545221 0.624009 0.366113 O\n0.954779 0.124009 0.366113 O\n0.454779 0.375991 0.633887 O\n0.696079 0.633591 0.621529 O\n0.196079 0.866409 0.378471 O\n0.303921 0.366409 0.378471 O\n0.803921 0.133591 0.621529 O\n0.274631 0.563149 0.550898 O\n0.774631 0.936851 0.449102 O\n0.725369 0.436851 0.449102 O\n0.225369 0.063149 0.550898 O\n0.307310 0.935197 0.913407 F\n0.807310 0.564803 0.086593 F\n0.692690 0.064803 0.086593 F\n0.192690 0.435197 0.913407 F\n0.036313 0.717304 0.906714 F\n0.536313 0.782696 0.093286 F\n0.963687 0.282696 0.093286 F\n0.463687 0.217304 0.906714 F\n0.573976 0.504642 0.901353 F\n0.073976 0.995358 0.098647 F\n0.426024 0.495358 0.098647 F\n0.926024 0.004642 0.901353 F\n0.659995 0.792822 0.887895 F\n0.159995 0.707178 0.112105 F\n0.340005 0.207178 0.112105 F\n0.840005 0.292822 0.887895 F\n0.346448 0.707464 0.754949 F\n0.846448 0.792536 0.245051 F\n0.653552 0.292536 0.245051 F\n0.153552 0.207464 0.754949 F\n",
"nsites": 42,
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],
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"formula_full": "Np4 Co2 O16 F20",
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},
{
"id": "mp-1203504",
"created_at": "2022-09-04T14:39:36.846256Z",
"structure_string": "Fe4 P6 O26\n1.0\n0.036528 0.000000 7.295791\n7.855417 0.000000 -2.874086\n0.000000 11.213875 0.000000\nFe P O\n4 6 26\ndirect\n0.951112 0.617404 0.381364 Fe\n0.048888 0.382596 0.881364 Fe\n0.602167 0.985394 0.624559 Fe\n0.397833 0.014606 0.124559 Fe\n0.904461 0.403937 0.617817 P\n0.095539 0.596063 0.117817 P\n0.619155 0.763045 0.407858 P\n0.380845 0.236955 0.907858 P\n0.354652 0.959166 0.391322 P\n0.645348 0.040835 0.891322 P\n0.777786 0.736399 0.327171 O\n0.222214 0.263601 0.827171 O\n0.669232 0.931308 0.787881 O\n0.330768 0.068692 0.287881 O\n0.717466 0.868204 0.516810 O\n0.282534 0.131796 0.016810 O\n0.491280 0.129295 0.834888 O\n0.508720 0.870705 0.334888 O\n0.010535 0.467633 0.501216 O\n0.989465 0.532367 0.001216 O\n0.166824 0.812593 0.420379 O\n0.833176 0.187407 0.920379 O\n0.990224 0.516902 0.232332 O\n0.009776 0.483098 0.732332 O\n0.448029 0.059105 0.501909 O\n0.551971 0.940895 0.001909 O\n0.799375 0.216389 0.630292 O\n0.200625 0.783611 0.130292 O\n0.715449 0.488407 0.608278 O\n0.284551 0.511593 0.108278 O\n0.675210 0.493726 0.490223 O\n0.324790 0.506274 0.990223 O\n0.355959 0.812210 0.665301 O\n0.644041 0.187790 0.165301 O\n0.451730 0.595510 0.434601 O\n0.548270 0.404490 0.934601 O\n",
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"elements": [
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"formula_full": "Fe4 P6 O26",
"formula_reduced": "Fe2P3O13",
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"energy": -248.02858451,
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"spacegroup": 4
},
{
"id": "mp-1234689",
"created_at": "2022-09-04T14:44:13.126156Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.056855 -0.017043 0.014728\n3.012846 5.364389 -0.025110\n9.106099 5.254998 14.930450\nMg V Zn O\n1 12 6 24\ndirect\n0.014536 0.482758 0.329248 Mg\n0.000305 0.536021 0.158016 V\n0.490731 0.535913 0.158119 V\n0.008067 0.460810 0.505737 V\n0.483859 0.025292 0.169080 V\n0.496949 0.515552 0.328392 V\n0.507599 0.461623 0.506150 V\n0.004503 0.502815 0.832879 V\n0.515407 0.974648 0.497355 V\n0.498966 0.004035 0.833906 V\n0.506509 0.490264 0.666380 V\n0.499137 0.501398 0.833348 V\n0.874249 0.891819 0.954884 V\n0.113919 0.141609 0.044444 Zn\n0.089967 0.010233 0.431973 Zn\n0.500718 0.504957 0.999147 Zn\n0.130745 0.115020 0.708971 Zn\n0.837520 0.966700 0.284302 Zn\n0.881037 0.848139 0.630321 Zn\n0.248818 0.271966 0.090172 O\n0.243157 0.302229 0.236573 O\n0.254226 0.747639 0.082855 O\n0.711466 0.272170 0.089895 O\n0.251655 0.763056 0.244840 O\n0.247089 0.252123 0.415791 O\n0.736453 0.333052 0.230884 O\n0.734305 0.779161 0.085347 O\n0.264652 0.670154 0.431291 O\n0.269216 0.231989 0.575814 O\n0.748953 0.763073 0.244569 O\n0.745108 0.257965 0.415120 O\n0.289745 0.701106 0.582075 O\n0.252945 0.265238 0.755309 O\n0.750544 0.248220 0.584049 O\n0.769531 0.703110 0.418286 O\n0.262765 0.263341 0.906289 O\n0.272347 0.713681 0.753157 O\n0.763001 0.707576 0.580286 O\n0.719893 0.254129 0.753303 O\n0.269690 0.760573 0.909602 O\n0.736694 0.738593 0.763449 O\n0.743777 0.280429 0.909166 O\n0.759237 0.749826 0.908511 O\n",
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"formula_full": "Mg1 V12 Zn6 O24",
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{
"id": "mp-780474",
"created_at": "2022-09-04T14:47:20.529900Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n6.284343 0.000000 0.000000\n0.000000 8.260382 0.000000\n0.000000 4.123525 7.158031\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.748811 0.698764 0.016209 Li\n0.251189 0.698764 0.016209 Li\n0.749932 0.285190 0.698545 Li\n0.250068 0.285190 0.698545 Li\n0.250477 0.015100 0.286278 Li\n0.749523 0.015100 0.286278 Li\n0.000000 0.988047 0.640081 Mn\n0.000000 0.371511 0.987976 Mn\n0.500000 0.993751 0.639442 Fe\n0.500000 0.367395 0.993140 Fe\n0.000000 0.641207 0.366134 Fe\n0.500000 0.639802 0.367472 Fe\n0.000000 0.999115 0.003036 B\n0.500000 0.999762 0.999667 B\n0.746494 0.334784 0.332882 B\n0.253506 0.334784 0.332882 B\n0.746538 0.665911 0.665905 B\n0.253462 0.665911 0.665905 B\n0.500000 0.806552 0.085694 O\n0.000000 0.805173 0.084044 O\n0.749838 0.441914 0.419694 O\n0.250162 0.441914 0.419694 O\n0.000000 0.111183 0.809894 O\n0.500000 0.107355 0.805692 O\n0.745870 0.420950 0.139964 O\n0.254130 0.420950 0.139964 O\n0.746538 0.141547 0.439791 O\n0.253462 0.141547 0.439791 O\n0.745919 0.779495 0.745701 O\n0.254081 0.779495 0.745701 O\n0.000000 0.078810 0.116295 O\n0.500000 0.086495 0.106940 O\n0.748954 0.745130 0.472714 O\n0.251046 0.745130 0.472714 O\n0.253435 0.473136 0.779564 O\n0.746565 0.473136 0.779564 O\n",
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
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{
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"structure_string": "Fe4 Ni3 P6 O24\n1.0\n6.380209 0.000000 0.000000\n-1.558671 7.851491 0.000000\n-2.959522 -2.967245 8.333349\nFe Ni P O\n4 3 6 24\ndirect\n0.388007 0.452088 0.117675 Fe\n0.611993 0.547912 0.882325 Fe\n0.952851 0.275912 0.474078 Fe\n0.047149 0.724088 0.525922 Fe\n0.730436 0.198187 0.721335 Ni\n0.269564 0.801813 0.278665 Ni\n0.000000 0.000000 0.000000 Ni\n0.397652 0.225236 0.372404 P\n0.602348 0.774764 0.627596 P\n0.233514 0.146987 0.773512 P\n0.766486 0.853013 0.226488 P\n0.091069 0.595968 0.833691 P\n0.908931 0.404032 0.166309 P\n0.789150 0.051462 0.293384 O\n0.210850 0.948538 0.706616 O\n0.452206 0.364748 0.291870 O\n0.547794 0.635252 0.708130 O\n0.275089 0.036819 0.238419 O\n0.724911 0.963181 0.761581 O\n0.538233 0.735982 0.223732 O\n0.461767 0.264018 0.776268 O\n0.632755 0.229566 0.497580 O\n0.367245 0.770434 0.502420 O\n0.751316 0.727196 0.533098 O\n0.248684 0.272804 0.466902 O\n0.115802 0.788265 0.921530 O\n0.768511 0.805867 0.052818 O\n0.231489 0.194133 0.947182 O\n0.126161 0.532768 0.162789 O\n0.873839 0.467232 0.837211 O\n0.935921 0.447981 0.345785 O\n0.064079 0.552019 0.654215 O\n0.978373 0.806994 0.332590 O\n0.021627 0.193006 0.667410 O\n0.692438 0.463492 0.084755 O\n0.307562 0.536508 0.915245 O\n0.884198 0.211735 0.078470 O\n",
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},
{
"id": "mp-1194498",
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"structure_string": "Ba2 Fe6 P6 O24\n1.0\n-3.361275 5.343912 6.822777\n3.361275 -5.343912 6.822777\n3.361275 5.343912 -6.822777\nBa Fe P O\n2 6 6 24\ndirect\n0.750000 0.140663 0.390663 Ba\n0.250000 0.859337 0.609337 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.617950 0.617950 0.500000 Fe\n0.882050 0.382050 0.000000 Fe\n0.117950 0.617950 0.000000 Fe\n0.382050 0.382050 0.500000 Fe\n0.822032 0.822032 0.500000 P\n0.677968 0.177968 0.000000 P\n0.322032 0.822032 0.000000 P\n0.177968 0.177968 0.500000 P\n0.750000 0.645761 0.895761 P\n0.250000 0.354239 0.104239 P\n0.632781 0.507767 0.640549 O\n0.132781 0.492233 0.125014 O\n0.367219 0.492233 0.359451 O\n0.867219 0.507767 0.874986 O\n0.156406 0.130385 0.973978 O\n0.843594 0.869615 0.026022 O\n0.656406 0.682428 0.026022 O\n0.343594 0.317572 0.973978 O\n0.861365 0.793042 0.656218 O\n0.863176 0.206958 0.068323 O\n0.361365 0.705147 0.068323 O\n0.363176 0.294853 0.656218 O\n0.138635 0.206958 0.343782 O\n0.136824 0.793042 0.931677 O\n0.638635 0.294853 0.931677 O\n0.636824 0.705147 0.343782 O\n0.850386 0.066981 0.648736 O\n0.581756 0.933019 0.783406 O\n0.350386 0.701650 0.783406 O\n0.081756 0.298350 0.648736 O\n0.149614 0.933019 0.351264 O\n0.418244 0.066981 0.216594 O\n0.649614 0.298350 0.216594 O\n0.918244 0.701650 0.351264 O\n",
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"formula_full": "Ba2 Fe6 P6 O24",
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{
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}