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{
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{
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{
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"structure_string": "Tm2 Al2 Si2\n1.0\n1.994957 -5.076910 0.000000\n1.994957 5.076910 0.000000\n0.000000 0.000000 5.643288\nTm Al Si\n2 2 2\ndirect\n0.694272 0.305728 0.750000 Tm\n0.305728 0.694272 0.250000 Tm\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.398314 0.601686 0.750000 Si\n0.601686 0.398314 0.250000 Si\n",
"nsites": 6,
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},
{
"id": "mp-1096276",
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{
"id": "mp-1028257",
"created_at": "2022-09-04T14:39:23.884083Z",
"structure_string": "Sr1 Mg14 Al1\n1.0\n6.507465 0.008291 0.000000\n-3.246552 5.623192 0.000000\n0.000000 0.000000 10.524933\nSr Mg Al\n1 14 1\ndirect\n0.163778 0.831889 0.125000 Sr\n0.162126 0.331062 0.625000 Mg\n0.168771 0.834385 0.625000 Mg\n0.658520 0.338976 0.125000 Mg\n0.667453 0.329134 0.625000 Mg\n0.658520 0.819542 0.125000 Mg\n0.667453 0.838318 0.625000 Mg\n0.335001 0.175959 0.383814 Mg\n0.335001 0.175959 0.866186 Mg\n0.335001 0.659044 0.383814 Mg\n0.335001 0.659044 0.866186 Mg\n0.837122 0.168562 0.365145 Mg\n0.837122 0.168562 0.884855 Mg\n0.824543 0.662272 0.388764 Mg\n0.824543 0.662272 0.861236 Mg\n0.190045 0.345022 0.125000 Al\n",
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{
"id": "mp-625105",
"created_at": "2022-09-04T14:39:23.885770Z",
"structure_string": "H8 C4 O8\n1.0\n4.258670 0.000000 0.000000\n0.000000 6.518961 0.000000\n0.000000 0.000000 9.810886\nH C O\n8 4 8\ndirect\n0.257801 0.913359 0.539455 H\n0.742199 0.413359 0.460545 H\n0.757801 0.413359 0.960545 H\n0.242199 0.913359 0.039455 H\n0.234789 0.097130 0.832858 H\n0.765211 0.597130 0.167142 H\n0.734789 0.597130 0.667142 H\n0.265211 0.097130 0.332858 H\n0.247517 0.168889 0.643567 C\n0.752483 0.668889 0.356433 C\n0.747517 0.668889 0.856433 C\n0.252483 0.168889 0.143567 C\n0.258444 0.064798 0.525220 O\n0.741556 0.564798 0.474780 O\n0.758444 0.564798 0.974780 O\n0.241556 0.064798 0.025220 O\n0.240243 0.030958 0.742003 O\n0.759757 0.530958 0.257997 O\n0.740243 0.530958 0.757997 O\n0.259757 0.030958 0.242003 O\n",
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{
"id": "mp-28257",
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"structure_string": "S8 O8 F16\n1.0\n7.301630 0.000000 0.000000\n0.000000 5.437658 0.000000\n0.000000 1.899725 14.898571\nS O F\n8 8 16\ndirect\n0.778213 0.535011 0.648867 S\n0.278213 0.464989 0.851133 S\n0.221787 0.464989 0.351133 S\n0.721787 0.535011 0.148867 S\n0.840123 0.952682 0.863771 S\n0.340123 0.047318 0.636229 S\n0.159877 0.047318 0.136229 S\n0.659877 0.952682 0.363771 S\n0.025786 0.972775 0.832371 O\n0.801776 0.494866 0.744476 O\n0.301776 0.505134 0.755524 O\n0.198224 0.505134 0.255524 O\n0.698224 0.494866 0.244476 O\n0.525786 0.027225 0.667629 O\n0.974214 0.027225 0.167629 O\n0.474214 0.972775 0.332371 O\n0.590098 0.768563 0.113393 F\n0.090098 0.231437 0.386607 F\n0.409902 0.231437 0.886607 F\n0.911011 0.334857 0.608902 F\n0.909902 0.768563 0.613393 F\n0.588989 0.334857 0.108902 F\n0.088989 0.665143 0.391098 F\n0.411011 0.665143 0.891098 F\n0.675601 0.135519 0.441173 F\n0.175601 0.864481 0.058827 F\n0.324399 0.864481 0.558827 F\n0.824399 0.135519 0.941173 F\n0.666060 0.702180 0.436195 F\n0.166060 0.297820 0.063805 F\n0.333940 0.297820 0.563805 F\n0.833940 0.702180 0.936195 F\n",
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{
"id": "mp-1198031",
"created_at": "2022-09-04T14:39:23.898955Z",
"structure_string": "Mg20 Sn4 B8 O40\n1.0\n3.104489 9.466989 0.000000\n-3.104489 9.466989 0.000000\n0.000000 9.452428 12.514684\nMg Sn B O\n20 4 8 40\ndirect\n0.058183 0.058183 0.620745 Mg\n0.941817 0.941817 0.379255 Mg\n0.823236 0.823236 0.118360 Mg\n0.176764 0.176764 0.881640 Mg\n0.759914 0.240086 0.000000 Mg\n0.240086 0.759914 0.000000 Mg\n0.757873 0.242127 0.500000 Mg\n0.242127 0.757873 0.500000 Mg\n0.612449 0.102760 0.281972 Mg\n0.387551 0.897240 0.718028 Mg\n0.886577 0.392386 0.218351 Mg\n0.113423 0.607614 0.781649 Mg\n0.607614 0.113423 0.781649 Mg\n0.392386 0.886577 0.218351 Mg\n0.102760 0.612449 0.281972 Mg\n0.897240 0.387551 0.718028 Mg\n0.243172 0.243172 0.002216 Mg\n0.756828 0.756828 0.997784 Mg\n0.245414 0.245414 0.499737 Mg\n0.754586 0.754586 0.500263 Mg\n0.322600 0.322600 0.115482 Sn\n0.677400 0.677400 0.884518 Sn\n0.563502 0.563502 0.613757 Sn\n0.436498 0.436498 0.386243 Sn\n0.546031 0.546031 0.138926 B\n0.453969 0.453969 0.861074 B\n0.181213 0.181213 0.362008 B\n0.818787 0.818787 0.637992 B\n0.040103 0.040103 0.141272 B\n0.959897 0.959897 0.858728 B\n0.684845 0.684845 0.357903 B\n0.315155 0.315155 0.642097 B\n0.617894 0.617894 0.140800 O\n0.382106 0.382106 0.859200 O\n0.553276 0.553276 0.044527 O\n0.446724 0.446724 0.955473 O\n0.541746 0.541746 0.765412 O\n0.458254 0.458254 0.234588 O\n0.096529 0.096529 0.456890 O\n0.903471 0.903471 0.543110 O\n0.257006 0.257006 0.356575 O\n0.742994 0.742994 0.643425 O\n0.190871 0.190871 0.264873 O\n0.809129 0.809129 0.735127 O\n0.046682 0.046682 0.763164 O\n0.953318 0.953318 0.236836 O\n0.112179 0.112179 0.145021 O\n0.887821 0.887821 0.854979 O\n0.053086 0.053086 0.043550 O\n0.946914 0.946914 0.956450 O\n0.693804 0.693804 0.263486 O\n0.306196 0.306196 0.736514 O\n0.758022 0.758022 0.358432 O\n0.241978 0.241978 0.641568 O\n0.597674 0.597674 0.455177 O\n0.402326 0.402326 0.544823 O\n0.621895 0.132847 0.142908 O\n0.378105 0.867153 0.857092 O\n0.132847 0.621895 0.142908 O\n0.867153 0.378105 0.857092 O\n0.025756 0.510200 0.077349 O\n0.974244 0.489800 0.922651 O\n0.510200 0.025756 0.077349 O\n0.489800 0.974244 0.922651 O\n0.765302 0.275032 0.357475 O\n0.234698 0.724968 0.642525 O\n0.724968 0.234698 0.642525 O\n0.275032 0.765302 0.357475 O\n0.586927 0.103925 0.422429 O\n0.413073 0.896075 0.577571 O\n0.896075 0.413073 0.577571 O\n0.103925 0.586927 0.422429 O\n",
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{
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"structure_string": "Cu6 Sn1 W1 S8\n1.0\n7.596011 0.000000 0.000000\n0.000000 7.596011 0.000000\n0.000000 0.000000 5.274771\nCu Sn W S\n6 1 1 8\ndirect\n0.749960 0.749960 0.500000 Cu\n0.749960 0.250040 0.500000 Cu\n0.000000 0.500000 0.001792 Cu\n0.250040 0.749960 0.500000 Cu\n0.500000 0.000000 0.998208 Cu\n0.250040 0.250040 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 W\n0.000000 0.734799 0.735548 S\n0.000000 0.265201 0.735548 S\n0.256423 0.500000 0.244697 S\n0.734799 0.000000 0.264452 S\n0.265201 0.000000 0.264452 S\n0.500000 0.256423 0.755303 S\n0.500000 0.743577 0.755303 S\n0.743577 0.500000 0.244697 S\n",
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{
"id": "mp-1076545",
"created_at": "2022-09-04T14:39:23.916680Z",
"structure_string": "K8 Na24 V20 Mo12 O80\n1.0\n0.002526 0.063228 11.270531\n11.594628 -0.016828 0.002453\n-5.820729 14.698754 -5.549087\nK Na V Mo O\n8 24 20 12 80\ndirect\n0.306901 0.070033 0.117026 K\n0.307736 0.570200 0.117072 K\n0.806370 0.070766 0.117199 K\n0.805659 0.570109 0.116693 K\n0.185663 0.926269 0.878198 K\n0.055323 0.796598 0.117057 K\n0.557758 0.296998 0.116183 K\n0.557628 0.796637 0.116921 K\n0.298601 0.073769 0.607295 Na\n0.298543 0.565768 0.608070 Na\n0.807617 0.065294 0.606840 Na\n0.812584 0.573292 0.606946 Na\n0.194039 0.428811 0.395347 Na\n0.195542 0.428464 0.887902 Na\n0.194108 0.937381 0.396284 Na\n0.709694 0.437930 0.398489 Na\n0.694935 0.428334 0.887961 Na\n0.704428 0.930524 0.398304 Na\n0.696635 0.929393 0.888260 Na\n0.054849 0.291437 0.107516 Na\n0.060119 0.287736 0.605122 Na\n0.048760 0.786425 0.604935 Na\n0.550223 0.286418 0.607800 Na\n0.559599 0.788816 0.607383 Na\n0.444234 0.210182 0.397533 Na\n0.445762 0.208990 0.888326 Na\n0.455330 0.713301 0.397622 Na\n0.444183 0.708938 0.888222 Na\n0.957018 0.216831 0.398765 Na\n0.946504 0.208831 0.888834 Na\n0.943235 0.715096 0.397203 Na\n0.945818 0.709065 0.888408 Na\n0.008640 0.998031 0.500218 V\n0.006352 0.499216 0.501153 V\n0.252381 0.251124 0.501487 V\n0.761333 0.750912 0.501053 V\n0.112157 0.095547 0.257913 V\n0.099635 0.087028 0.743141 V\n0.108559 0.586718 0.255365 V\n0.101161 0.579512 0.745278 V\n0.611819 0.091047 0.258106 V\n0.603885 0.087101 0.747966 V\n0.611550 0.590130 0.258200 V\n0.600553 0.584063 0.747085 V\n0.356300 0.415280 0.256191 V\n0.350716 0.410966 0.746159 V\n0.360499 0.917063 0.257297 V\n0.353470 0.913242 0.743615 V\n0.863756 0.416292 0.257798 V\n0.851021 0.411760 0.747130 V\n0.862988 0.917412 0.258145 V\n0.849498 0.912230 0.746711 V\n0.000282 0.998903 0.996792 Mo\n0.000426 0.496237 0.994658 Mo\n0.499854 0.996455 0.993493 Mo\n0.507813 0.000544 0.500740 Mo\n0.500299 0.496106 0.993349 Mo\n0.505621 0.500246 0.500247 Mo\n0.250593 0.248607 0.995094 Mo\n0.250396 0.746607 0.994935 Mo\n0.253809 0.751105 0.499959 Mo\n0.752286 0.248062 0.995378 Mo\n0.761394 0.251908 0.501060 Mo\n0.750012 0.747108 0.993607 Mo\n0.113328 0.110710 0.489114 O\n0.118013 0.122528 0.986945 O\n0.134405 0.626721 0.489895 O\n0.118669 0.613453 0.980085 O\n0.623440 0.117686 0.485523 O\n0.618288 0.113315 0.977720 O\n0.623068 0.608163 0.489902 O\n0.617688 0.614261 0.977939 O\n0.130756 0.377654 0.007981 O\n0.138757 0.380129 0.511739 O\n0.129301 0.876506 0.007532 O\n0.141047 0.882789 0.516272 O\n0.630359 0.376161 0.003117 O\n0.642349 0.374544 0.513581 O\n0.628722 0.875558 0.002056 O\n0.638278 0.878712 0.512529 O\n0.371893 0.116739 0.490149 O\n0.370644 0.117491 0.981809 O\n0.375773 0.615539 0.482833 O\n0.368776 0.613900 0.979958 O\n0.867123 0.125681 0.487244 O\n0.870019 0.117002 0.981326 O\n0.879016 0.623053 0.490329 O\n0.867210 0.613032 0.978068 O\n0.379312 0.377229 0.002965 O\n0.395666 0.389608 0.513459 O\n0.381406 0.876592 0.005357 O\n0.384166 0.873943 0.512289 O\n0.885191 0.377521 0.008768 O\n0.888060 0.384508 0.516237 O\n0.879645 0.878493 0.005144 O\n0.895372 0.894451 0.511352 O\n0.074387 0.098821 0.145641 O\n0.074908 0.106214 0.639415 O\n0.074248 0.588262 0.144537 O\n0.084230 0.602584 0.643792 O\n0.575583 0.085431 0.144721 O\n0.584492 0.104627 0.643729 O\n0.573842 0.585161 0.144156 O\n0.578999 0.600617 0.641005 O\n0.441716 0.392165 0.359517 O\n0.436067 0.393497 0.850442 O\n0.441967 0.889148 0.357198 O\n0.430785 0.896641 0.849128 O\n0.945536 0.392478 0.358235 O\n0.935008 0.393802 0.851107 O\n0.946827 0.893636 0.359436 O\n0.930907 0.895996 0.852447 O\n0.327201 0.307938 0.144240 O\n0.329311 0.291560 0.640295 O\n0.324818 0.807829 0.144144 O\n0.336278 0.787872 0.639561 O\n0.829075 0.307831 0.143632 O\n0.830269 0.289632 0.641220 O\n0.823698 0.808620 0.143832 O\n0.829298 0.792740 0.641148 O\n0.197829 0.215721 0.361563 O\n0.183617 0.203753 0.851307 O\n0.194255 0.712813 0.359097 O\n0.186954 0.695556 0.852150 O\n0.696766 0.218546 0.360420 O\n0.689213 0.207782 0.852208 O\n0.696130 0.714196 0.360161 O\n0.686055 0.706028 0.850394 O\n0.455232 0.058032 0.267383 O\n0.437638 0.054769 0.746210 O\n0.453023 0.554813 0.267213 O\n0.436014 0.552923 0.747262 O\n0.955708 0.058161 0.266915 O\n0.937373 0.051226 0.747329 O\n0.953425 0.560503 0.267564 O\n0.934637 0.551119 0.746674 O\n0.192005 0.446441 0.256657 O\n0.185016 0.438781 0.745932 O\n0.203466 0.961763 0.265182 O\n0.187320 0.946878 0.733459 O\n0.705233 0.458853 0.266066 O\n0.685271 0.443961 0.746885 O\n0.705785 0.960862 0.267949 O\n0.684387 0.944546 0.747187 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.7242489763299953,
"density_atomic": 0.0748533556533956,
"volume": 1923.7614498778678,
"volume_molar": 8.045251555434865,
"formula_full": "K8 Na24 V20 Mo12 O80",
"formula_reduced": "K2Na6V5Mo3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1063.01915676,
"energy_per_atom": -7.3820774775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.63515676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0485759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.675000Z",
"spacegroup": 1
},
{
"id": "mp-19046",
"created_at": "2022-09-04T14:39:23.922408Z",
"structure_string": "K4 Mn4 O16\n1.0\n5.929294 0.000000 0.000000\n0.000000 7.577340 0.000000\n0.000000 0.000000 9.231891\nK Mn O\n4 4 16\ndirect\n0.250000 0.656873 0.318864 K\n0.750000 0.343127 0.681136 K\n0.750000 0.156873 0.181136 K\n0.250000 0.843127 0.818864 K\n0.250000 0.189059 0.440574 Mn\n0.750000 0.810941 0.559426 Mn\n0.750000 0.689059 0.059426 Mn\n0.250000 0.310941 0.940574 Mn\n0.526464 0.810790 0.078294 O\n0.026464 0.189210 0.921706 O\n0.473536 0.310790 0.421706 O\n0.973536 0.689210 0.578294 O\n0.473536 0.189210 0.921706 O\n0.973536 0.810790 0.078294 O\n0.526464 0.689210 0.578294 O\n0.026464 0.310790 0.421706 O\n0.250000 0.036300 0.318463 O\n0.750000 0.963700 0.681537 O\n0.750000 0.536300 0.181537 O\n0.250000 0.463700 0.818463 O\n0.250000 0.101651 0.599860 O\n0.750000 0.898349 0.400140 O\n0.750000 0.601651 0.900140 O\n0.250000 0.398349 0.099860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.5307488159178115,
"density_atomic": 0.05786298229634344,
"volume": 414.7729523702175,
"volume_molar": 10.407587927559275,
"formula_full": "K4 Mn4 O16",
"formula_reduced": "KMnO4",
"formula_anonymous": "ABC4",
"energy": -155.23042422999998,
"energy_per_atom": -6.467934342916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.56642423,
"band_gap": 1.6493,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.417000Z",
"spacegroup": 62
}
]
}