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{
"id": "mp-1106197",
"created_at": "2022-09-04T14:46:09.492503Z",
"structure_string": "K4 Mo2 O4 F10\n1.0\n4.407602 4.448892 -0.609476\n4.407602 -4.448892 -0.609476\n-0.367294 0.000000 -9.462408\nK Mo O F\n4 2 4 10\ndirect\n0.284970 0.297746 0.201800 K\n0.702254 0.715030 0.798200 K\n0.234051 0.765949 0.500000 K\n0.746503 0.253497 0.500000 K\n0.765498 0.791693 0.265338 Mo\n0.208307 0.234502 0.734662 Mo\n0.748476 0.806612 0.083051 O\n0.193388 0.251524 0.916949 O\n0.336549 0.663451 0.000000 O\n0.737720 0.262280 0.000000 O\n0.779773 0.771528 0.484001 F\n0.228472 0.220227 0.515999 F\n0.545992 0.562584 0.314395 F\n0.437416 0.454008 0.685605 F\n0.990627 0.569752 0.280294 F\n0.430248 0.009373 0.719706 F\n0.541293 0.006632 0.311105 F\n0.993368 0.458707 0.688895 F\n0.984430 0.016436 0.277470 F\n0.983564 0.015570 0.722530 F\n",
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{
"id": "mp-1519559",
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"structure_string": "Ba2 Pr1 Zr1 O6\n1.0\n0.000000 -4.439001 -4.439001\n4.439001 0.000000 -4.439001\n4.439001 -4.439001 0.000000\nBa Pr Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zr\n0.737319 0.262681 0.262681 O\n0.262681 0.737319 0.737319 O\n0.737319 0.262681 0.737319 O\n0.262681 0.737319 0.262681 O\n0.737319 0.737319 0.262681 O\n0.262681 0.262681 0.737319 O\n",
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"formula_full": "Ba2 Pr1 Zr1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -79.49556191,
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"updated_at": "2021-11-28T01:37:27.829000Z",
"spacegroup": 225
},
{
"id": "mp-778112",
"created_at": "2022-09-04T14:46:09.497814Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.002049 0.000000 0.000000\n-0.760676 9.710110 0.000000\n-2.401676 -1.828429 12.952467\nLi Mn Cr O\n24 5 7 36\ndirect\n0.165941 0.999111 0.833725 Li\n0.047153 0.001341 0.614382 Li\n0.999895 0.750003 0.249623 Li\n0.334171 0.750111 0.916229 Li\n0.046557 0.499586 0.111946 Li\n0.379648 0.498877 0.779594 Li\n0.164290 0.500366 0.332839 Li\n0.500259 0.500366 0.999731 Li\n0.284961 0.499487 0.554673 Li\n0.336236 0.249694 0.415885 Li\n0.498171 0.000376 0.500144 Li\n0.287444 0.999659 0.053735 Li\n0.618704 0.000902 0.721651 Li\n0.384639 0.001709 0.280481 Li\n0.709913 0.998323 0.944714 Li\n0.669824 0.749749 0.583516 Li\n0.716263 0.501446 0.447246 Li\n0.835041 0.498953 0.667229 Li\n0.615896 0.498537 0.219340 Li\n0.954739 0.501416 0.887634 Li\n0.666123 0.250146 0.083268 Li\n0.835702 0.000445 0.166006 Li\n0.001930 0.250393 0.749673 Li\n0.948737 0.998366 0.385693 Li\n0.109155 0.748894 0.472364 Mn\n0.224063 0.251098 0.195331 Mn\n0.444100 0.250671 0.639056 Mn\n0.778020 0.751075 0.805839 Mn\n0.774514 0.248481 0.304488 Mn\n0.108923 0.250816 0.975241 Cr\n0.228395 0.749918 0.693075 Cr\n0.558804 0.249399 0.858708 Cr\n0.442029 0.749636 0.141411 Cr\n0.560200 0.750881 0.363033 Cr\n0.894521 0.249686 0.525633 Cr\n0.889545 0.749517 0.025198 Cr\n0.998933 0.861770 0.927695 O\n0.069142 0.636547 0.784584 O\n0.993402 0.360701 0.428319 O\n0.148039 0.363300 0.644416 O\n0.268498 0.364588 0.883046 O\n0.328348 0.861045 0.595513 O\n0.070269 0.136590 0.285357 O\n0.187739 0.138734 0.525019 O\n0.398829 0.135698 0.950915 O\n0.150173 0.862743 0.142273 O\n0.258332 0.864150 0.382152 O\n0.480888 0.863163 0.811159 O\n0.330538 0.137619 0.735578 O\n0.182220 0.637445 0.024077 O\n0.402011 0.635990 0.451236 O\n0.521354 0.638923 0.691764 O\n0.337545 0.637834 0.238544 O\n0.664841 0.637957 0.902518 O\n0.335833 0.362533 0.098055 O\n0.665160 0.361226 0.761551 O\n0.475211 0.361371 0.309845 O\n0.596778 0.363580 0.548573 O\n0.819035 0.362869 0.976112 O\n0.663814 0.862220 0.264269 O\n0.524289 0.138965 0.189876 O\n0.735647 0.136172 0.617522 O\n0.848808 0.137592 0.857978 O\n0.602462 0.864771 0.049234 O\n0.810782 0.861895 0.476598 O\n0.930325 0.863614 0.715195 O\n0.663899 0.136645 0.401873 O\n0.731391 0.635236 0.117234 O\n0.861339 0.638173 0.357325 O\n0.996682 0.636566 0.569082 O\n0.928861 0.363481 0.214614 O\n0.004073 0.138862 0.072563 O\n",
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"elements": [
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"density_atomic": 0.11444792165395407,
"volume": 629.1070991896205,
"volume_molar": 5.261904867271078,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
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"energy": -497.16266069,
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"updated_at": "2021-11-28T01:37:17.004000Z",
"spacegroup": 1
},
{
"id": "mp-1194850",
"created_at": "2022-09-04T14:46:09.509614Z",
"structure_string": "Mn6 As4 H52 S16 N20\n1.0\n0.000000 7.937892 0.000000\n0.833960 0.000000 -12.740948\n-12.459388 -3.968946 0.000000\nMn As H S N\n6 4 52 16 20\ndirect\n0.729788 0.012145 0.508774 Mn\n0.221014 0.487855 0.491226 Mn\n0.270212 0.987855 0.491226 Mn\n0.778986 0.512145 0.508774 Mn\n0.235956 0.250000 0.000000 Mn\n0.764044 0.750000 0.000000 Mn\n0.577463 0.076991 0.713015 As\n0.864448 0.423009 0.286985 As\n0.422537 0.923009 0.286985 As\n0.135552 0.576991 0.713015 As\n0.939240 0.875399 0.647558 H\n0.291682 0.624601 0.352442 H\n0.060760 0.124601 0.352442 H\n0.708318 0.375399 0.647558 H\n0.059123 0.986757 0.659191 H\n0.399932 0.513243 0.340809 H\n0.940877 0.013243 0.340809 H\n0.600068 0.486757 0.659191 H\n0.827132 0.175386 0.404873 H\n0.422258 0.324614 0.595127 H\n0.172868 0.824614 0.595127 H\n0.577742 0.675386 0.404873 H\n0.987699 0.161420 0.516612 H\n0.471087 0.338580 0.483388 H\n0.012301 0.838580 0.483388 H\n0.528913 0.661420 0.516612 H\n0.008934 0.375347 0.851840 H\n0.157095 0.124653 0.148160 H\n0.991066 0.624653 0.148160 H\n0.842905 0.875347 0.851840 H\n0.890062 0.269483 0.854420 H\n0.035641 0.230517 0.145580 H\n0.109938 0.730517 0.145580 H\n0.964359 0.769483 0.854420 H\n0.924588 0.363750 0.952255 H\n0.972333 0.136250 0.047745 H\n0.075412 0.636250 0.047745 H\n0.027667 0.863750 0.952255 H\n0.339372 0.455397 0.078500 H\n0.260871 0.044603 0.921500 H\n0.660628 0.544603 0.921500 H\n0.739129 0.955397 0.078500 H\n0.171977 0.426305 0.123946 H\n0.048031 0.073695 0.876054 H\n0.828023 0.573695 0.876054 H\n0.951969 0.926305 0.123946 H\n0.375029 0.387817 0.186207 H\n0.188822 0.112183 0.813793 H\n0.624971 0.612183 0.813793 H\n0.811178 0.887817 0.186207 H\n0.404001 0.393225 0.906645 H\n0.497356 0.106775 0.093355 H\n0.595999 0.606775 0.093355 H\n0.502644 0.893225 0.906645 H\n0.498141 0.276569 0.900611 H\n0.597530 0.223431 0.099389 H\n0.501859 0.723431 0.099389 H\n0.402470 0.776569 0.900611 H\n0.311111 0.303510 0.810582 H\n0.500529 0.196490 0.189418 H\n0.688889 0.696490 0.189418 H\n0.499471 0.803510 0.810582 H\n0.662915 0.077114 0.886093 S\n0.776822 0.422886 0.113907 S\n0.337085 0.922886 0.113907 S\n0.223178 0.577114 0.886093 S\n0.762608 0.166342 0.656282 S\n0.106326 0.333658 0.343718 S\n0.237392 0.833658 0.343718 S\n0.893674 0.666342 0.656282 S\n0.562839 0.920603 0.624676 S\n0.938163 0.579397 0.375324 S\n0.437161 0.079397 0.375324 S\n0.061837 0.420603 0.624676 S\n0.305126 0.132936 0.647053 S\n0.658073 0.367064 0.352947 S\n0.694874 0.867064 0.352947 S\n0.341927 0.632936 0.647053 S\n0.982802 0.930107 0.605990 N\n0.376812 0.569893 0.394010 N\n0.017198 0.069893 0.394010 N\n0.623188 0.430107 0.605990 N\n0.904789 0.120257 0.450425 N\n0.454364 0.379743 0.549575 N\n0.095211 0.879743 0.549575 N\n0.545636 0.620257 0.450425 N\n0.981403 0.323349 0.901481 N\n0.079922 0.176651 0.098519 N\n0.018597 0.676651 0.098519 N\n0.920078 0.823349 0.901481 N\n0.286286 0.398784 0.112072 N\n0.174214 0.101216 0.887928 N\n0.713714 0.601216 0.887928 N\n0.825786 0.898784 0.112072 N\n0.380563 0.314008 0.890708 N\n0.489855 0.185992 0.109292 N\n0.619437 0.685992 0.109292 N\n0.510145 0.814008 0.890708 N\n",
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{
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"created_at": "2022-09-04T14:46:09.511803Z",
"structure_string": "Na3 Ca7 Ti7 Nb3 O30\n1.0\n3.934222 0.000000 0.000000\n0.000000 7.867965 0.000000\n0.000000 0.007671 19.630777\nNa Ca Ti Nb O\n3 7 7 3 30\ndirect\n0.000000 0.996985 0.007399 Na\n0.000000 0.990981 0.796084 Na\n0.000000 0.508587 0.796953 Na\n0.000000 0.996533 0.198027 Ca\n0.000000 0.506562 0.014229 Ca\n0.000000 0.997897 0.397944 Ca\n0.000000 0.502126 0.397979 Ca\n0.000000 0.984450 0.596103 Ca\n0.000000 0.503284 0.197698 Ca\n0.000000 0.515556 0.596087 Ca\n0.500000 0.753306 0.100948 Ti\n0.500000 0.749702 0.299383 Ti\n0.500000 0.248278 0.103902 Ti\n0.500000 0.750028 0.498099 Ti\n0.500000 0.250318 0.300460 Ti\n0.500000 0.749836 0.697263 Ti\n0.500000 0.250001 0.497808 Ti\n0.500000 0.749442 0.898042 Nb\n0.500000 0.250254 0.698911 Nb\n0.500000 0.250035 0.903290 Nb\n0.000000 0.741146 0.104102 O\n0.000000 0.258513 0.103730 O\n0.000000 0.750307 0.301349 O\n0.000000 0.249681 0.300863 O\n0.000000 0.750004 0.500618 O\n0.000000 0.249990 0.498794 O\n0.000000 0.742073 0.903488 O\n0.000000 0.249834 0.693650 O\n0.000000 0.257109 0.902124 O\n0.500000 0.999627 0.106486 O\n0.500000 0.737064 0.002962 O\n0.500000 0.999770 0.300839 O\n0.500000 0.747645 0.201465 O\n0.500000 0.499879 0.102225 O\n0.500000 0.260878 0.003152 O\n0.500000 0.999224 0.499754 O\n0.500000 0.750096 0.400120 O\n0.500000 0.500201 0.301516 O\n0.500000 0.252308 0.201403 O\n0.500000 0.997692 0.693325 O\n0.500000 0.750026 0.597700 O\n0.500000 0.500778 0.499726 O\n0.500000 0.249881 0.399646 O\n0.500000 0.999217 0.901815 O\n0.500000 0.748690 0.798387 O\n0.500000 0.502337 0.692931 O\n0.500000 0.250015 0.597018 O\n0.500000 0.500270 0.902883 O\n0.500000 0.251404 0.799152 O\n0.000000 0.750175 0.692166 O\n",
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"formula_full": "Na3 Ca7 Ti7 Nb3 O30",
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{
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"structure_string": "Li8 Co8 P8 O32\n1.0\n5.757103 0.000000 0.000000\n0.000000 7.649430 0.000000\n0.000000 0.000000 13.907512\nLi Co P O\n8 8 8 32\ndirect\n0.150673 0.196309 0.221669 Li\n0.650673 0.196309 0.278331 Li\n0.150673 0.303691 0.721669 Li\n0.650673 0.303691 0.778331 Li\n0.349327 0.696309 0.221669 Li\n0.849327 0.696309 0.278331 Li\n0.349327 0.803691 0.721669 Li\n0.849327 0.803691 0.778331 Li\n0.404963 0.183436 0.539912 Co\n0.904963 0.183436 0.960088 Co\n0.404963 0.316564 0.039912 Co\n0.904963 0.316564 0.460088 Co\n0.095037 0.683436 0.539912 Co\n0.595037 0.683436 0.960088 Co\n0.095037 0.816564 0.039912 Co\n0.595037 0.816564 0.460088 Co\n0.897887 0.046556 0.627398 P\n0.397887 0.046556 0.872602 P\n0.897887 0.453444 0.127398 P\n0.397887 0.453444 0.372602 P\n0.602113 0.546556 0.627398 P\n0.102113 0.546556 0.872602 P\n0.602113 0.953444 0.127398 P\n0.102113 0.953444 0.372602 P\n0.819796 0.978881 0.060966 O\n0.319796 0.978881 0.439034 O\n0.336240 0.113423 0.772968 O\n0.836240 0.113423 0.727032 O\n0.470545 0.129296 0.137628 O\n0.970545 0.129296 0.362372 O\n0.058984 0.188150 0.577361 O\n0.558984 0.188150 0.922639 O\n0.058984 0.311850 0.077361 O\n0.558984 0.311850 0.422639 O\n0.470545 0.370704 0.637628 O\n0.970545 0.370704 0.862372 O\n0.836240 0.386577 0.227032 O\n0.336240 0.386577 0.272968 O\n0.819796 0.521119 0.560966 O\n0.319796 0.521119 0.939034 O\n0.180204 0.478881 0.439034 O\n0.680204 0.478881 0.060966 O\n0.663760 0.613423 0.727032 O\n0.163760 0.613423 0.772968 O\n0.029455 0.629296 0.137628 O\n0.529455 0.629296 0.362372 O\n0.441016 0.688150 0.577361 O\n0.941016 0.688150 0.922639 O\n0.441016 0.811850 0.077361 O\n0.941016 0.811850 0.422639 O\n0.029455 0.870704 0.637628 O\n0.529455 0.870704 0.862372 O\n0.663760 0.886577 0.227032 O\n0.163760 0.886577 0.272968 O\n0.680204 0.021119 0.560966 O\n0.180204 0.021119 0.939034 O\n",
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