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{
"id": "mp-6759",
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"structure_string": "Ba4 Ga8 Si8 O32\n1.0\n6.701254 6.832056 0.000000\n-6.701254 6.832056 0.000000\n0.000000 1.667181 8.689859\nBa Ga Si O\n4 8 8 32\ndirect\n0.563868 0.065218 0.714422 Ba\n0.934782 0.436132 0.785578 Ba\n0.436132 0.934782 0.285578 Ba\n0.065218 0.563868 0.214422 Ba\n0.304309 0.435375 0.886304 Ga\n0.564625 0.695691 0.613696 Ga\n0.695691 0.564625 0.113696 Ga\n0.435375 0.304309 0.386304 Ga\n0.951308 0.200423 0.464584 Ga\n0.799577 0.048692 0.035416 Ga\n0.048692 0.799577 0.535416 Ga\n0.200423 0.951308 0.964584 Ga\n0.285671 0.561547 0.521626 Si\n0.438453 0.714329 0.978374 Si\n0.714329 0.438453 0.478374 Si\n0.561547 0.285671 0.021626 Si\n0.073365 0.214828 0.095237 Si\n0.785172 0.926635 0.404763 Si\n0.926635 0.785172 0.904763 Si\n0.214828 0.073365 0.595237 Si\n0.322787 0.587672 0.991388 O\n0.412328 0.677213 0.508612 O\n0.677213 0.412328 0.008612 O\n0.587672 0.322787 0.491388 O\n0.819471 0.059254 0.494895 O\n0.940746 0.180529 0.005105 O\n0.180529 0.940746 0.505105 O\n0.059254 0.819471 0.994895 O\n0.453559 0.314816 0.890892 O\n0.685184 0.546441 0.609108 O\n0.546441 0.685184 0.109108 O\n0.314816 0.453559 0.390892 O\n0.917173 0.816328 0.399329 O\n0.183672 0.082827 0.100671 O\n0.082827 0.183672 0.600671 O\n0.816328 0.917173 0.899329 O\n0.245323 0.479389 0.696151 O\n0.520611 0.754677 0.803849 O\n0.754677 0.520611 0.303849 O\n0.479389 0.245323 0.196151 O\n0.865996 0.634768 0.004719 O\n0.365232 0.134004 0.495281 O\n0.134004 0.365232 0.995281 O\n0.634768 0.865996 0.504719 O\n0.143051 0.643108 0.468699 O\n0.356892 0.856949 0.031301 O\n0.856949 0.356892 0.531301 O\n0.643108 0.143051 0.968699 O\n0.973793 0.737843 0.734318 O\n0.262157 0.026207 0.765682 O\n0.026207 0.262157 0.265682 O\n0.737843 0.973793 0.234318 O\n",
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"formula_full": "Ba4 Ga8 Si8 O32",
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"spacegroup": 15
},
{
"id": "mp-1041089",
"created_at": "2022-09-04T14:42:47.243144Z",
"structure_string": "Ca4 Cu8 Te8 O32\n1.0\n6.728159 0.000000 -0.102218\n0.000000 8.803627 0.000000\n-0.089681 0.000000 13.202577\nCa Cu Te O\n4 8 8 32\ndirect\n0.126721 0.158749 0.044899 Ca\n0.873279 0.841251 0.955101 Ca\n0.873279 0.658749 0.455101 Ca\n0.126721 0.341251 0.544899 Ca\n0.727292 0.193092 0.883390 Cu\n0.396403 0.053509 0.629780 Cu\n0.603597 0.946491 0.370220 Cu\n0.272708 0.806908 0.116610 Cu\n0.727292 0.306908 0.383390 Cu\n0.396403 0.446491 0.129780 Cu\n0.272708 0.693092 0.616610 Cu\n0.603597 0.553509 0.870220 Cu\n0.087464 0.455784 0.841929 Te\n0.087464 0.044216 0.341929 Te\n0.646772 0.107508 0.141891 Te\n0.912536 0.955784 0.658071 Te\n0.353228 0.892492 0.858109 Te\n0.353228 0.607508 0.358109 Te\n0.646772 0.392492 0.641891 Te\n0.912536 0.544216 0.158071 Te\n0.014348 0.236864 0.389479 O\n0.671648 0.014841 0.597218 O\n0.210022 0.586535 0.492965 O\n0.789978 0.086535 0.007035 O\n0.014348 0.263136 0.889479 O\n0.985652 0.763136 0.610521 O\n0.101218 0.094318 0.610346 O\n0.523200 0.916449 0.141664 O\n0.523200 0.583551 0.641664 O\n0.344425 0.867438 0.695758 O\n0.655575 0.367438 0.804242 O\n0.476800 0.083551 0.858336 O\n0.898782 0.905682 0.389654 O\n0.905156 0.533052 0.297268 O\n0.430121 0.266666 0.598382 O\n0.430121 0.233334 0.098382 O\n0.094844 0.033052 0.202732 O\n0.476800 0.416449 0.358336 O\n0.094844 0.466948 0.702732 O\n0.789978 0.413465 0.507035 O\n0.671648 0.485159 0.097218 O\n0.655575 0.132562 0.304242 O\n0.985652 0.736864 0.110521 O\n0.101218 0.405682 0.110346 O\n0.210022 0.913465 0.992965 O\n0.569878 0.766666 0.901618 O\n0.328352 0.985159 0.402782 O\n0.328352 0.514841 0.902782 O\n0.898782 0.594318 0.889654 O\n0.569878 0.733334 0.401618 O\n0.344425 0.632562 0.195758 O\n0.905156 0.966948 0.797268 O\n",
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"O"
],
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"density": 4.675071808935108,
"density_atomic": 0.06650152055056857,
"volume": 781.9370078983167,
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"formula_full": "Ca4 Cu8 Te8 O32",
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"energy": -304.07751120999995,
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"spacegroup": 14
},
{
"id": "mp-697222",
"created_at": "2022-09-04T14:42:43.497718Z",
"structure_string": "Rb6 Li2 Zn4 Mo8 O32\n1.0\n-6.072199 6.072199 6.035290\n6.072199 -6.072199 6.035290\n6.072199 6.072199 -6.035290\nRb Li Zn Mo O\n6 2 4 8 32\ndirect\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.125000 0.751713 0.126713 Rb\n0.001713 0.875000 0.626713 Rb\n0.625000 0.998287 0.873287 Rb\n0.248287 0.375000 0.373287 Rb\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500362 0.875000 0.125362 Zn\n0.125000 0.250362 0.625362 Zn\n0.749638 0.375000 0.874638 Zn\n0.625000 0.499638 0.374638 Zn\n0.160431 0.625835 0.749724 Mo\n0.660707 0.626110 0.750276 Mo\n0.875835 0.910431 0.249724 Mo\n0.374165 0.123890 0.534596 Mo\n0.089569 0.339293 0.965404 Mo\n0.373890 0.124165 0.034596 Mo\n0.589293 0.839569 0.465404 Mo\n0.876110 0.410707 0.250276 Mo\n0.992635 0.624940 0.749165 O\n0.301982 0.692564 0.949636 O\n0.004872 0.983186 0.183561 O\n0.675411 0.852308 0.116930 O\n0.493471 0.625776 0.750835 O\n0.102308 0.425411 0.616930 O\n0.735377 0.558480 0.883070 O\n0.514623 0.897692 0.323103 O\n0.307436 0.257072 0.609418 O\n0.147692 0.264623 0.823103 O\n0.942564 0.051982 0.449636 O\n0.375060 0.124224 0.367695 O\n0.441520 0.324589 0.176897 O\n0.948018 0.397654 0.890582 O\n0.574589 0.191520 0.676897 O\n0.742928 0.352346 0.050364 O\n0.257365 0.506529 0.132305 O\n0.374224 0.125060 0.867695 O\n0.874940 0.742635 0.249165 O\n0.245128 0.928689 0.478314 O\n0.647654 0.698018 0.390582 O\n0.178689 0.995128 0.978314 O\n0.756529 0.007365 0.632305 O\n0.016814 0.200376 0.021686 O\n0.507072 0.057436 0.109418 O\n0.233186 0.754872 0.683561 O\n0.450376 0.766814 0.521686 O\n0.071311 0.549624 0.316439 O\n0.808480 0.485377 0.383070 O\n0.799624 0.821311 0.816439 O\n0.875776 0.243471 0.250835 O\n0.602346 0.492928 0.550364 O\n",
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],
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"density_atomic": 0.058418878766239545,
"volume": 890.123211848615,
"volume_molar": 10.308552452876269,
"formula_full": "Rb6 Li2 Zn4 Mo8 O32",
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"energy": -369.01703633,
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"spacegroup": 122
},
{
"id": "mp-1225201",
"created_at": "2022-09-04T14:42:43.479784Z",
"structure_string": "Gd4 Ta12 O36\n1.0\n-5.587085 0.000000 0.000000\n-0.001291 9.706400 0.000000\n-0.000500 0.090231 -13.697020\nGd Ta O\n4 12 36\ndirect\n0.274986 0.083558 0.918208 Gd\n0.276518 0.425611 0.573790 Gd\n0.723482 0.574389 0.426210 Gd\n0.725014 0.916442 0.081792 Gd\n0.747427 0.915504 0.333166 Ta\n0.754342 0.261007 0.001425 Ta\n0.753608 0.584821 0.674400 Ta\n0.245261 0.084112 0.172169 Ta\n0.252175 0.416828 0.833881 Ta\n0.246428 0.763427 0.500913 Ta\n0.753572 0.236573 0.499087 Ta\n0.747825 0.583172 0.166119 Ta\n0.754739 0.915888 0.827831 Ta\n0.246392 0.415179 0.325600 Ta\n0.245658 0.738993 0.998575 Ta\n0.252573 0.084496 0.666834 Ta\n0.730446 0.424720 0.575049 O\n0.755110 0.751013 0.248982 O\n0.744863 0.073979 0.926288 O\n0.255137 0.926021 0.073712 O\n0.244890 0.248987 0.751018 O\n0.269554 0.575280 0.424951 O\n0.512624 0.987317 0.235765 O\n0.488081 0.310651 0.913182 O\n0.499836 0.647973 0.574009 O\n0.500164 0.352027 0.425991 O\n0.511919 0.689349 0.086818 O\n0.487376 0.012683 0.764235 O\n0.000310 0.152067 0.075599 O\n0.007641 0.492002 0.741956 O\n0.992590 0.820567 0.414935 O\n0.992359 0.507998 0.258044 O\n0.999690 0.847933 0.924401 O\n0.007410 0.179433 0.585065 O\n0.742663 0.083889 0.412805 O\n0.743496 0.419896 0.083103 O\n0.745002 0.752447 0.747731 O\n0.254998 0.247553 0.252269 O\n0.256504 0.580104 0.916897 O\n0.257337 0.916111 0.587195 O\n0.010484 0.316774 0.914449 O\n0.000322 0.643368 0.571672 O\n0.989578 0.991462 0.240137 O\n0.499732 0.851564 0.926197 O\n0.487063 0.185020 0.584782 O\n0.513075 0.508892 0.261492 O\n0.989516 0.683226 0.085551 O\n0.010422 0.008538 0.759863 O\n0.999678 0.356632 0.428328 O\n0.486925 0.491108 0.738508 O\n0.512937 0.814980 0.415218 O\n0.500268 0.148436 0.073803 O\n",
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"spacegroup": 2
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{
"id": "mp-1040904",
"created_at": "2022-09-04T14:42:43.535459Z",
"structure_string": "Mg4 Ti8 Cu8 O32\n1.0\n6.419914 0.000000 -0.116498\n0.000000 8.356836 0.000000\n-0.115897 0.000000 12.072104\nMg Ti Cu O\n4 8 8 32\ndirect\n0.113339 0.157746 0.047785 Mg\n0.886661 0.842254 0.952215 Mg\n0.886661 0.657746 0.452215 Mg\n0.113339 0.342254 0.547785 Mg\n0.098239 0.458233 0.839816 Ti\n0.098239 0.041767 0.339816 Ti\n0.612821 0.089054 0.137206 Ti\n0.901761 0.958233 0.660184 Ti\n0.387179 0.910946 0.862794 Ti\n0.387179 0.589054 0.362794 Ti\n0.612821 0.410946 0.637206 Ti\n0.901761 0.541767 0.160184 Ti\n0.765099 0.182301 0.875432 Cu\n0.373871 0.061738 0.628117 Cu\n0.626129 0.938262 0.371883 Cu\n0.234901 0.817699 0.124568 Cu\n0.765099 0.317699 0.375432 Cu\n0.373871 0.438262 0.128117 Cu\n0.234901 0.682301 0.624568 Cu\n0.626129 0.561738 0.871883 Cu\n0.031366 0.243274 0.397280 O\n0.650084 0.014603 0.604331 O\n0.192944 0.575579 0.475542 O\n0.807056 0.075579 0.024458 O\n0.031366 0.256726 0.897280 O\n0.968634 0.756726 0.602720 O\n0.092654 0.112638 0.613832 O\n0.500240 0.895762 0.141865 O\n0.500240 0.604238 0.641865 O\n0.305050 0.874895 0.708737 O\n0.694950 0.374895 0.791263 O\n0.499760 0.104238 0.858135 O\n0.907346 0.887363 0.386168 O\n0.883008 0.533170 0.308059 O\n0.417618 0.271197 0.585313 O\n0.417618 0.228803 0.085313 O\n0.116992 0.033170 0.191941 O\n0.499760 0.395762 0.358135 O\n0.116992 0.466830 0.691941 O\n0.807056 0.424421 0.524458 O\n0.650084 0.485397 0.104331 O\n0.694950 0.125105 0.291263 O\n0.968634 0.743274 0.102720 O\n0.092654 0.387362 0.113832 O\n0.192944 0.924421 0.975542 O\n0.582382 0.771197 0.914687 O\n0.349916 0.985397 0.395669 O\n0.349916 0.514603 0.895669 O\n0.907346 0.612637 0.886168 O\n0.582382 0.728803 0.414687 O\n0.305050 0.625105 0.208737 O\n0.883008 0.966830 0.808059 O\n",
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"elements": [
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"volume": 647.5575808630905,
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"formula_full": "Mg4 Ti8 Cu8 O32",
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"spacegroup": 14
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{
"id": "mp-850197",
"created_at": "2022-09-04T14:42:39.354632Z",
"structure_string": "Li8 V4 P8 O32\n1.0\n6.879358 0.000000 0.000000\n0.000000 8.947680 0.000000\n0.000000 0.000000 10.859892\nLi V P O\n8 4 8 32\ndirect\n0.229290 0.262444 0.008532 Li\n0.371637 0.907792 0.896022 Li\n0.128363 0.092208 0.396022 Li\n0.270710 0.737556 0.508532 Li\n0.729290 0.237556 0.991468 Li\n0.871637 0.592208 0.103978 Li\n0.628363 0.407792 0.603978 Li\n0.770710 0.762444 0.491468 Li\n0.256386 0.223696 0.683532 V\n0.243614 0.776304 0.183532 V\n0.756386 0.276304 0.316468 V\n0.743614 0.723696 0.816468 V\n0.970359 0.437153 0.852764 P\n0.126973 0.494921 0.335710 P\n0.373027 0.505079 0.835710 P\n0.529641 0.562847 0.352764 P\n0.470359 0.062847 0.147236 P\n0.626973 0.005079 0.664290 P\n0.873027 0.994921 0.164290 P\n0.029641 0.937153 0.647236 P\n0.972050 0.841601 0.178290 O\n0.073387 0.594808 0.442383 O\n0.093403 0.912343 0.514437 O\n0.052565 0.287984 0.802592 O\n0.116497 0.576435 0.209068 O\n0.187900 0.006190 0.730620 O\n0.176755 0.228823 0.542603 O\n0.147100 0.555900 0.851401 O\n0.352900 0.444100 0.351401 O\n0.323245 0.771177 0.042603 O\n0.312100 0.993810 0.230620 O\n0.383503 0.423565 0.709068 O\n0.447435 0.712016 0.302592 O\n0.406597 0.087657 0.014437 O\n0.426613 0.405192 0.942383 O\n0.527950 0.158399 0.678290 O\n0.472050 0.658399 0.821710 O\n0.573387 0.905192 0.557617 O\n0.593403 0.587657 0.485563 O\n0.552565 0.212016 0.197408 O\n0.616497 0.923565 0.790932 O\n0.687900 0.493810 0.269380 O\n0.676755 0.271177 0.457397 O\n0.647100 0.944100 0.148599 O\n0.852900 0.055900 0.648599 O\n0.823245 0.728823 0.957397 O\n0.812100 0.506190 0.769380 O\n0.883503 0.076435 0.290932 O\n0.947435 0.787984 0.697408 O\n0.906597 0.412343 0.985563 O\n0.926613 0.094808 0.057617 O\n0.027950 0.341601 0.321710 O\n",
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"updated_at": "2021-11-28T01:38:03.278000Z",
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}
]
}