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{
"id": "mp-752513",
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"structure_string": "Co6 O2 F10\n1.0\n5.660388 0.000000 0.000000\n1.757710 5.400177 0.000000\n2.208832 1.571625 6.903960\nCo O F\n6 2 10\ndirect\n0.330936 0.350322 0.160832 Co\n0.342531 0.344112 0.672753 Co\n0.660285 0.672781 0.347097 Co\n0.647475 0.655520 0.824299 Co\n0.999359 0.004851 0.501808 Co\n0.024804 0.967993 0.997956 Co\n0.567084 0.572942 0.628086 O\n0.298364 0.694710 0.997199 O\n0.026000 0.639452 0.672086 F\n0.360777 0.983629 0.327699 F\n0.436383 0.437794 0.368739 F\n0.099624 0.106142 0.704862 F\n0.762927 0.761445 0.037351 F\n0.227333 0.227056 0.967307 F\n0.902743 0.900369 0.294642 F\n0.634406 0.028035 0.670711 F\n0.969880 0.366608 0.331118 F\n0.709088 0.286240 0.995458 F\n",
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{
"id": "mp-1173950",
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"structure_string": "Li3 Mn2 Co1 O6\n1.0\n-3.076182 0.000000 0.000000\n-0.202411 -5.094048 0.000000\n1.070773 2.156114 7.262081\nLi Mn Co O\n3 2 1 6\ndirect\n0.171755 0.502543 0.334678 Li\n0.828245 0.497457 0.665322 Li\n0.500000 0.500000 0.000000 Li\n0.653399 0.998485 0.330676 Mn\n0.346601 0.001515 0.669324 Mn\n0.000000 0.000000 0.000000 Co\n0.554443 0.223756 0.162196 O\n0.279721 0.233394 0.502395 O\n0.962148 0.234040 0.837825 O\n0.720279 0.766606 0.497605 O\n0.445557 0.776244 0.837804 O\n0.037852 0.765960 0.162175 O\n",
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"formula_full": "Li3 Mn2 Co1 O6",
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"updated_at": "2021-11-28T01:35:52.248000Z",
"spacegroup": 2
},
{
"id": "mp-758347",
"created_at": "2022-09-04T14:42:39.064195Z",
"structure_string": "Mn11 In25 O48\n1.0\n9.755092 5.633191 0.000000\n-9.755092 5.633191 0.000000\n0.000000 3.757014 10.622229\nMn In O\n11 25 48\ndirect\n0.166559 0.500172 0.500301 Mn\n0.541562 0.874867 0.375258 Mn\n0.041717 0.375213 0.874799 Mn\n0.833084 0.833084 0.500266 Mn\n0.333744 0.333744 0.999606 Mn\n0.500172 0.166559 0.500301 Mn\n0.000143 0.666681 0.999628 Mn\n0.708166 0.708166 0.874739 Mn\n0.375213 0.041717 0.874799 Mn\n0.874867 0.541562 0.375258 Mn\n0.666681 0.000143 0.999628 Mn\n0.102900 0.935655 0.185816 In\n0.104181 0.439925 0.185858 In\n0.208361 0.208361 0.375038 In\n0.438613 0.607189 0.185783 In\n0.103435 0.934878 0.689507 In\n0.270744 0.770912 0.187511 In\n0.607189 0.438613 0.185783 In\n0.522708 0.522708 0.438813 In\n0.020841 0.020841 0.937389 In\n0.272026 0.272026 0.689508 In\n0.770626 0.770626 0.187548 In\n0.187119 0.851355 0.438819 In\n0.439925 0.104181 0.185858 In\n0.604463 0.437419 0.687678 In\n0.437419 0.604463 0.687678 In\n0.271044 0.770695 0.687723 In\n0.935655 0.102900 0.185816 In\n0.770912 0.270744 0.187511 In\n0.603691 0.937066 0.687734 In\n0.354276 0.687698 0.937124 In\n0.851355 0.187119 0.438819 In\n0.934878 0.103435 0.689507 In\n0.770695 0.271044 0.687723 In\n0.687698 0.354276 0.937124 In\n0.937066 0.603691 0.687734 In\n0.132368 0.132368 0.067608 O\n0.230553 0.052441 0.308200 O\n0.052441 0.230553 0.308200 O\n0.156595 0.645486 0.066498 O\n0.310763 0.489250 0.067836 O\n0.489250 0.310763 0.067836 O\n0.465743 0.800099 0.066436 O\n0.233702 0.566375 0.299023 O\n0.408746 0.408746 0.308180 O\n0.141554 0.141554 0.575394 O\n0.640848 0.640848 0.076220 O\n0.075987 0.743062 0.308137 O\n0.307904 0.975141 0.076250 O\n0.218665 0.064160 0.807554 O\n0.064160 0.218665 0.807554 O\n0.718151 0.563565 0.308122 O\n0.563565 0.718151 0.308122 O\n0.385218 0.897649 0.308133 O\n0.822349 0.976897 0.066299 O\n0.976897 0.822349 0.066299 O\n0.477024 0.322910 0.566676 O\n0.645486 0.156595 0.066498 O\n0.322910 0.477024 0.566676 O\n0.144127 0.655431 0.567715 O\n0.298542 0.966020 0.566629 O\n0.901015 0.901015 0.298895 O\n0.401060 0.401060 0.799477 O\n0.566375 0.233702 0.299023 O\n0.632861 0.632861 0.567673 O\n0.800099 0.465743 0.066436 O\n0.066874 0.732681 0.799405 O\n0.975141 0.307904 0.076250 O\n0.242531 0.575662 0.808149 O\n0.743062 0.075987 0.308137 O\n0.474779 0.808135 0.575711 O\n0.730761 0.552164 0.808145 O\n0.897649 0.385218 0.308133 O\n0.397123 0.885465 0.807982 O\n0.552164 0.730761 0.808145 O\n0.990359 0.811872 0.566647 O\n0.655431 0.144127 0.567715 O\n0.811872 0.990359 0.566647 O\n0.732681 0.066874 0.799405 O\n0.966020 0.298542 0.566629 O\n0.909576 0.909576 0.807468 O\n0.808135 0.474779 0.575711 O\n0.575662 0.242531 0.808149 O\n0.885465 0.397123 0.807982 O\n",
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"elements": [
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"chemical_system": "In-Mn-O",
"density": 6.034815301290734,
"density_atomic": 0.07195281411844522,
"volume": 1167.4317541176817,
"volume_molar": 8.369569465464748,
"formula_full": "Mn11 In25 O48",
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"energy": -574.24310811,
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"updated_at": "2021-11-28T01:35:50.179000Z",
"spacegroup": 8
},
{
"id": "mp-753353",
"created_at": "2022-09-04T14:42:39.096837Z",
"structure_string": "Sr4 Li1 Cu1 C2 O10\n1.0\n-2.788700 2.788700 7.415473\n2.788700 -2.788700 7.415473\n2.788700 2.788700 -7.415473\nSr Li Cu C O\n4 1 1 2 10\ndirect\n0.113474 0.613474 0.500000 Sr\n0.386526 0.886526 0.500000 Sr\n0.613474 0.113474 0.500000 Sr\n0.886526 0.386526 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.763305 0.763305 0.000000 C\n0.236695 0.236695 0.000000 C\n0.736532 0.266655 0.000000 O\n0.263468 0.263468 0.530124 O\n0.577171 0.577171 0.712455 O\n0.851666 0.851666 0.000000 O\n0.864717 0.864717 0.287545 O\n0.266655 0.736532 0.000000 O\n0.733345 0.733345 0.469876 O\n0.422829 0.135283 0.000000 O\n0.148334 0.148334 0.000000 O\n0.135283 0.422829 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-Cu-Li-O-Sr",
"density": 4.355012393575715,
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"volume": 230.67601628122947,
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"formula_full": "Sr4 Li1 Cu1 C2 O10",
"formula_reduced": "Sr4LiCu(CO5)2",
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},
{
"id": "mp-1097262",
"created_at": "2022-09-04T14:42:39.118681Z",
"structure_string": "La1 Mg1 Au2\n1.0\n-5.716818 7.198515 10.191723\n5.716818 -7.198515 10.191723\n5.716818 7.198515 -10.191723\nLa Mg Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.250368 0.250368 Au\n0.000000 0.749632 0.749632 Au\n",
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"volume": 1677.6636048260686,
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"formula_full": "La1 Mg1 Au2",
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"spacegroup": 71
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{
"id": "mp-1225590",
"created_at": "2022-09-04T14:42:39.200224Z",
"structure_string": "Er2 Ag2 Sn2\n1.0\n2.413532 -4.180360 0.000000\n2.413532 4.180360 0.000000\n0.000000 0.000000 7.391105\nEr Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.273773 Er\n0.000000 0.000000 0.726227 Er\n0.333333 0.666667 0.471872 Ag\n0.666667 0.333333 0.528128 Ag\n0.666667 0.333333 0.938863 Sn\n0.333333 0.666667 0.061137 Sn\n",
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{
"id": "mp-1225935",
"created_at": "2022-09-04T14:42:38.832217Z",
"structure_string": "Cu8 Ag4 Bi4 Pb4 S16\n1.0\n4.153917 0.000000 0.000000\n0.000000 12.863390 0.000000\n0.000000 0.000000 14.777091\nCu Ag Bi Pb S\n8 4 4 4 16\ndirect\n0.250000 0.443173 0.643568 Cu\n0.250000 0.943173 0.856432 Cu\n0.750000 0.556827 0.356432 Cu\n0.750000 0.056827 0.143568 Cu\n0.250000 0.942246 0.133483 Cu\n0.250000 0.442246 0.366517 Cu\n0.750000 0.057754 0.866517 Cu\n0.750000 0.557754 0.633483 Cu\n0.250000 0.168428 0.077273 Ag\n0.250000 0.668428 0.422727 Ag\n0.750000 0.831572 0.922727 Ag\n0.750000 0.331572 0.577273 Ag\n0.250000 0.071081 0.602131 Bi\n0.250000 0.571081 0.897869 Bi\n0.750000 0.928919 0.397869 Bi\n0.750000 0.428919 0.102131 Bi\n0.250000 0.212671 0.332731 Pb\n0.250000 0.712671 0.167269 Pb\n0.750000 0.787329 0.667269 Pb\n0.750000 0.287329 0.832731 Pb\n0.250000 0.278349 0.684358 S\n0.250000 0.778349 0.815642 S\n0.750000 0.721651 0.315642 S\n0.750000 0.221651 0.184358 S\n0.250000 0.991975 0.285746 S\n0.250000 0.491975 0.214254 S\n0.750000 0.008025 0.714254 S\n0.750000 0.508025 0.785746 S\n0.250000 0.102729 0.916377 S\n0.250000 0.602729 0.583623 S\n0.750000 0.897271 0.083623 S\n0.750000 0.397271 0.416377 S\n0.250000 0.372285 0.968311 S\n0.250000 0.872285 0.531689 S\n0.750000 0.627715 0.031689 S\n0.750000 0.127715 0.468311 S\n",
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"formula_full": "Cu8 Ag4 Bi4 Pb4 S16",
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{
"id": "mp-30519",
"created_at": "2022-09-04T14:42:38.868473Z",
"structure_string": "Tl12 Pb4 Cl20\n1.0\n8.648677 0.000000 0.000000\n0.000000 8.648677 0.000000\n0.000000 0.000000 15.084722\nTl Pb Cl\n12 4 20\ndirect\n0.992357 0.810443 0.807216 Tl\n0.189557 0.992357 0.057216 Tl\n0.810443 0.007643 0.557216 Tl\n0.007643 0.189557 0.307216 Tl\n0.365056 0.826637 0.322453 Tl\n0.173363 0.365056 0.572453 Tl\n0.826637 0.634944 0.072453 Tl\n0.634944 0.173363 0.822453 Tl\n0.887257 0.678062 0.380718 Tl\n0.321938 0.887257 0.630718 Tl\n0.678062 0.112743 0.130718 Tl\n0.112743 0.321938 0.880718 Tl\n0.489090 0.696947 0.892344 Pb\n0.303053 0.489090 0.142344 Pb\n0.696947 0.510910 0.642344 Pb\n0.510910 0.303053 0.392344 Pb\n0.509075 0.205695 0.606612 Cl\n0.794305 0.509075 0.856612 Cl\n0.205695 0.490925 0.356612 Cl\n0.490925 0.794305 0.106612 Cl\n0.476620 0.355995 0.010235 Cl\n0.644005 0.476620 0.260235 Cl\n0.355995 0.523380 0.760235 Cl\n0.523380 0.644005 0.510235 Cl\n0.968763 0.179143 0.708187 Cl\n0.820857 0.968763 0.958187 Cl\n0.179143 0.031237 0.458187 Cl\n0.031237 0.820857 0.208187 Cl\n0.330163 0.975597 0.853430 Cl\n0.024403 0.330163 0.103430 Cl\n0.975597 0.669837 0.603430 Cl\n0.669837 0.024403 0.353430 Cl\n0.354427 0.179914 0.228805 Cl\n0.820086 0.354427 0.478805 Cl\n0.179914 0.645573 0.978805 Cl\n0.645573 0.820086 0.728805 Cl\n",
"nsites": 36,
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"energy": -130.58190675999998,
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{
"id": "mp-561104",
"created_at": "2022-09-04T14:42:39.044897Z",
"structure_string": "Ga2 I6 O18\n1.0\n4.620028 -8.002123 0.000000\n4.620028 8.002123 0.000000\n0.000000 0.000000 5.406350\nGa I O\n2 6 18\ndirect\n0.666667 0.333333 0.395071 Ga\n0.333333 0.666667 0.895071 Ga\n0.684601 0.662162 0.753382 I\n0.315399 0.337838 0.253382 I\n0.022438 0.684601 0.253382 I\n0.337838 0.022438 0.753382 I\n0.662162 0.977562 0.253382 I\n0.977562 0.315399 0.753382 I\n0.830106 0.778741 0.510132 O\n0.574952 0.449170 0.604234 O\n0.874218 0.425048 0.604234 O\n0.778741 0.948635 0.010132 O\n0.221259 0.051365 0.510132 O\n0.051365 0.830106 0.010132 O\n0.714991 0.192611 0.165638 O\n0.550830 0.125782 0.604234 O\n0.477620 0.285009 0.165638 O\n0.948635 0.169894 0.510132 O\n0.425048 0.550830 0.104234 O\n0.125782 0.574952 0.104234 O\n0.285009 0.807389 0.665638 O\n0.522380 0.714991 0.665638 O\n0.449170 0.874218 0.104234 O\n0.807389 0.522380 0.165638 O\n0.169894 0.221259 0.010132 O\n0.192611 0.477620 0.665638 O\n",
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