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{
"id": "mp-1198079",
"created_at": "2022-09-04T14:43:58.864982Z",
"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 P\n0.731724 0.749391 0.771205 P\n0.768276 0.250609 0.271205 P\n0.268276 0.250609 0.228795 P\n0.231724 0.749391 0.728795 P\n0.623177 0.355396 0.487144 Pb\n0.876823 0.644604 0.987144 Pb\n0.376823 0.644604 0.512856 Pb\n0.123177 0.355396 0.012856 Pb\n0.839053 0.504886 0.315191 Pb\n0.660947 0.495114 0.815191 Pb\n0.160947 0.495114 0.684809 Pb\n0.339053 0.504886 0.184809 Pb\n0.858974 0.162892 0.491097 Pb\n0.641026 0.837108 0.991097 Pb\n0.141026 0.837108 0.508903 Pb\n0.358974 0.162892 0.008903 Pb\n0.668045 0.636089 0.547182 Pb\n0.831955 0.363911 0.047182 Pb\n0.331955 0.363911 0.452818 Pb\n0.168045 0.636089 0.952818 Pb\n0.833426 0.868521 0.545755 Pb\n0.666574 0.131479 0.045755 Pb\n0.166574 0.131479 0.454245 Pb\n0.333426 0.868521 0.954245 Pb\n0.985632 0.254686 0.751501 Pb\n0.514368 0.745314 0.251501 Pb\n0.014368 0.745314 0.248499 Pb\n0.485632 0.254686 0.748499 Pb\n0.772296 0.011261 0.790542 Pb\n0.727704 0.988739 0.290542 Pb\n0.227704 0.988739 0.209458 Pb\n0.272296 0.011261 0.709458 Pb\n0.491676 0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 0.065549 0.087675 O\n0.440553 0.065549 0.412325 O\n0.059447 0.934451 0.912325 O\n0.995266 0.629452 0.422026 O\n0.504734 0.370548 0.922026 O\n0.004734 0.370548 0.577974 O\n0.495266 0.629452 0.077974 O\n0.835379 0.437621 0.491669 O\n0.664621 0.562379 0.991669 O\n0.164621 0.562379 0.508331 O\n0.335379 0.437621 0.008331 O\n0.553678 0.556119 0.241288 O\n0.946322 0.443881 0.741288 O\n0.446322 0.443881 0.758712 O\n0.053678 0.556119 0.258712 O\n0.598513 0.055096 0.755649 O\n0.901487 0.944904 0.255649 O\n0.401487 0.944904 0.244351 O\n0.098513 0.055096 0.744351 O\n0.529459 0.627984 0.401940 O\n0.970541 0.372016 0.901940 O\n0.470541 0.372016 0.598060 O\n0.029459 0.627984 0.098060 O\n0.679294 0.527266 0.379515 O\n0.820706 0.472734 0.879515 O\n0.320706 0.472734 0.620485 O\n0.179294 0.527266 0.120485 O\n0.654312 0.071858 0.476865 O\n0.845688 0.928142 0.976865 O\n0.345688 0.928142 0.523135 O\n0.154312 0.071858 0.023135 O\n0.763309 0.500034 0.655464 O\n0.736691 0.499966 0.155464 O\n0.236691 0.499966 0.344536 O\n0.263309 0.500034 0.844536 O\n0.667411 0.836139 0.806258 O\n0.832589 0.163861 0.306258 O\n0.332589 0.163861 0.193742 O\n0.167411 0.836139 0.693742 O\n0.948526 0.570148 0.591993 O\n0.551474 0.429852 0.091993 O\n0.051474 0.429852 0.408007 O\n0.448526 0.570148 0.908007 O\n0.822141 0.312104 0.645623 O\n0.677859 0.687896 0.145623 O\n0.177859 0.687896 0.354377 O\n0.322141 0.312104 0.854377 O\n0.666563 0.322319 0.753397 O\n0.833437 0.677681 0.253397 O\n0.333437 0.677681 0.246603 O\n0.166563 0.322319 0.746603 O\n0.478452 0.117679 0.877818 O\n0.021548 0.882321 0.377818 O\n0.521548 0.882321 0.122182 O\n0.978452 0.117679 0.622182 O\n0.454332 0.943178 0.814607 O\n0.045668 0.056822 0.314607 O\n0.545668 0.056822 0.185393 O\n0.954332 0.943178 0.685393 O\n0.743990 0.010665 0.627850 O\n0.756010 0.989335 0.127850 O\n0.256010 0.989335 0.372150 O\n0.243990 0.010665 0.872150 O\n0.512573 0.440901 0.381413 O\n0.987427 0.559099 0.881413 O\n0.487427 0.559099 0.618587 O\n0.012573 0.440901 0.118587 O\n0.601354 0.989995 0.923836 O\n0.898646 0.010005 0.423836 O\n0.398646 0.010005 0.076164 O\n0.101354 0.989995 0.576164 O\n0.657262 0.671765 0.727250 O\n0.842738 0.328235 0.227250 O\n0.342738 0.328235 0.272750 O\n0.157262 0.671765 0.772750 O\n0.806985 0.787537 0.694631 O\n0.693015 0.212463 0.194631 O\n0.193015 0.212463 0.305369 O\n0.306985 0.787537 0.805369 O\n0.790488 0.707603 0.854546 O\n0.709512 0.292397 0.354546 O\n0.209512 0.292397 0.145454 O\n0.290488 0.707603 0.645454 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.131728971781926,
"density_atomic": 0.06788718439762086,
"volume": 2592.536449429887,
"volume_molar": 8.870806490850796,
"formula_full": "V8 P24 Pb32 O112",
"formula_reduced": "VP3(Pb2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -1288.4669475300002,
"energy_per_atom": -7.320834929147728,
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"is_stable": null,
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"band_gap": 2.2266,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:25.761000Z",
"spacegroup": 14
},
{
"id": "mp-649747",
"created_at": "2022-09-04T14:47:25.482293Z",
"structure_string": "K44 Sb22 F110\n1.0\n6.605888 0.000000 0.000000\n0.000000 17.528174 0.000000\n0.000000 5.637431 28.540018\nK Sb F\n44 22 110\ndirect\n0.761112 0.648589 0.626011 K\n0.754840 0.587911 0.477340 K\n0.754463 0.744973 0.932853 K\n0.255916 0.499893 0.249820 K\n0.258328 0.451389 0.106588 K\n0.742962 0.225308 0.569103 K\n0.752799 0.738179 0.355578 K\n0.208746 0.951201 0.866367 K\n0.736865 0.676292 0.206808 K\n0.770641 0.952743 0.388222 K\n0.240725 0.590030 0.977727 K\n0.767261 0.842783 0.083054 K\n0.254296 0.533369 0.828155 K\n0.708746 0.048799 0.133633 K\n0.754296 0.466631 0.171845 K\n0.242962 0.774692 0.430897 K\n0.247262 0.813839 0.993160 K\n0.246277 0.712917 0.290591 K\n0.254463 0.255027 0.067147 K\n0.770394 0.010411 0.535195 K\n0.768374 0.313945 0.296880 K\n0.238354 0.137240 0.340937 K\n0.741051 0.100185 0.264615 K\n0.746277 0.287083 0.709409 K\n0.268374 0.686055 0.703120 K\n0.246950 0.073254 0.177646 K\n0.236865 0.323708 0.793192 K\n0.267261 0.157217 0.916946 K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 0.989200 F\n0.226589 0.759038 0.917771 F\n0.032411 0.012072 0.309057 F\n0.052915 0.473050 0.439474 F\n0.937832 0.439497 0.841718 F\n0.757928 0.420153 0.528058 F\n0.528608 0.791842 0.747698 F\n0.877747 0.887438 0.924939 F\n0.029765 0.122347 0.535540 F\n0.256673 0.489011 0.744060 F\n0.449892 0.473478 0.935522 F\n0.959647 0.710557 0.517968 F\n0.532411 0.987928 0.690943 F\n0.048425 0.825442 0.837730 F\n0.444694 0.380369 0.708977 F\n0.524065 0.531055 0.050684 F\n0.726589 0.240962 0.082229 F\n0.056053 0.384200 0.212342 F\n0.468738 0.208433 0.263801 F\n0.521380 0.355606 0.597502 F\n0.944694 0.619631 0.291023 F\n0.562761 0.169380 0.660016 F\n0.281004 0.405328 0.015102 F\n0.490807 0.373554 0.225012 F\n0.515349 0.691531 0.010848 F\n0.554257 0.431149 0.328159 F\n0.014817 0.764085 0.623968 F\n0.024065 0.468945 0.949316 F\n0.539744 0.798366 0.244941 F\n0.436925 0.735168 0.610363 F\n0.016565 0.924686 0.010800 F\n0.980269 0.081871 0.425282 F\n0.986116 0.966185 0.204445 F\n0.222262 0.309755 0.290415 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F\n0.221542 0.120282 0.829122 F\n0.553770 0.349880 0.116132 F\n0.486116 0.033815 0.795555 F\n0.285655 0.671911 0.198757 F\n0.396832 0.962784 0.105488 F\n0.968738 0.791567 0.736199 F\n0.213186 0.937177 0.383381 F\n0.480269 0.918129 0.574718 F\n0.957538 0.343894 0.602470 F\n0.975780 0.799103 0.234146 F\n0.531889 0.251796 0.866255 F\n0.014324 0.036726 0.084654 F\n0.511123 0.600226 0.292267 F\n0.057067 0.016512 0.783195 F\n0.529933 0.714160 0.498741 F\n0.475990 0.827544 0.853711 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2605886792786207,
"density_atomic": 0.05325869776276973,
"volume": 3304.62454759891,
"volume_molar": 11.307337604881793,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -863.2759229300002,
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"energy_uncorrected": -812.4559229300002,
"band_gap": 3.98,
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"total_magnetization": 0.0021935,
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"updated_at": "2021-11-28T01:38:06.574000Z",
"spacegroup": 4
},
{
"id": "mp-1197792",
"created_at": "2022-09-04T14:47:25.354917Z",
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{
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{
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"updated_at": "2021-11-28T01:37:30.995000Z",
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},
{
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"updated_at": "2021-11-28T01:37:24.198000Z",
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{
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{
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"updated_at": "2021-11-28T01:35:45.084000Z",
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},
{
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"updated_at": "2021-11-28T01:36:51.159000Z",
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}
]
}