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{
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{
"id": "mp-1099665",
"created_at": "2022-09-04T14:47:15.391283Z",
"structure_string": "Sr16 Ca16 Fe8 Co24 O80\n1.0\n-0.013638 -0.005172 10.787133\n11.237521 -0.001924 -0.014183\n-5.614441 15.635666 -5.393327\nSr Ca Fe Co O\n16 16 8 24 80\ndirect\n0.303999 0.565973 0.609251 Sr\n0.806617 0.062190 0.608888 Sr\n0.809732 0.560078 0.610428 Sr\n0.192884 0.438961 0.382358 Sr\n0.202186 0.437762 0.895715 Sr\n0.693802 0.431396 0.383554 Sr\n0.695601 0.931988 0.382200 Sr\n0.699304 0.941896 0.893604 Sr\n0.054164 0.293968 0.609983 Sr\n0.061951 0.797540 0.609406 Sr\n0.558578 0.296571 0.610767 Sr\n0.554529 0.798752 0.610311 Sr\n0.444332 0.202194 0.383456 Sr\n0.452848 0.205745 0.893166 Sr\n0.940964 0.199051 0.384489 Sr\n0.945510 0.202120 0.894203 Sr\n0.301277 0.067711 0.107225 Ca\n0.303524 0.065401 0.607247 Ca\n0.309335 0.565541 0.111336 Ca\n0.804986 0.069837 0.109016 Ca\n0.803482 0.566582 0.111072 Ca\n0.192884 0.928852 0.387881 Ca\n0.196014 0.932118 0.897136 Ca\n0.696380 0.433198 0.898035 Ca\n0.054757 0.289115 0.108402 Ca\n0.056350 0.792498 0.109859 Ca\n0.551891 0.296004 0.107525 Ca\n0.552502 0.788892 0.107608 Ca\n0.440047 0.702430 0.385825 Ca\n0.443010 0.712848 0.895691 Ca\n0.951609 0.705421 0.387519 Ca\n0.950196 0.715654 0.897408 Ca\n0.115103 0.090855 0.756746 Fe\n0.109227 0.596140 0.754427 Fe\n0.609715 0.593487 0.755999 Fe\n0.360561 0.411331 0.752472 Fe\n0.352234 0.904253 0.246435 Fe\n0.358944 0.910868 0.754844 Fe\n0.857818 0.415354 0.759148 Fe\n0.861437 0.907467 0.751627 Fe\n0.009206 0.001924 0.006344 Co\n0.003940 0.997338 0.496049 Co\n0.005660 0.499950 0.004595 Co\n0.001477 0.498702 0.495936 Co\n0.508941 0.004140 0.006134 Co\n0.499242 0.994547 0.492391 Co\n0.508389 0.503099 0.004037 Co\n0.504972 0.501599 0.501051 Co\n0.256745 0.251258 0.004138 Co\n0.251965 0.247684 0.496940 Co\n0.259665 0.752420 0.007217 Co\n0.254716 0.750751 0.497561 Co\n0.761105 0.258299 0.013645 Co\n0.751731 0.247362 0.498443 Co\n0.758376 0.751303 0.002592 Co\n0.753036 0.745477 0.495328 Co\n0.106561 0.089372 0.247002 Co\n0.105588 0.595417 0.243347 Co\n0.604785 0.087672 0.241750 Co\n0.605222 0.098134 0.748501 Co\n0.608369 0.593287 0.246993 Co\n0.353410 0.406819 0.242199 Co\n0.856402 0.409615 0.246589 Co\n0.859372 0.899580 0.243245 Co\n0.119093 0.111102 0.489349 O\n0.128640 0.119858 0.994510 O\n0.118865 0.624284 0.484088 O\n0.131057 0.632482 0.992297 O\n0.617031 0.113848 0.490501 O\n0.629755 0.132847 0.998187 O\n0.615259 0.612050 0.487341 O\n0.631495 0.629560 0.991087 O\n0.132634 0.388441 0.017070 O\n0.135909 0.368644 0.503864 O\n0.137197 0.883322 0.018816 O\n0.140007 0.878708 0.504718 O\n0.640735 0.387915 0.017839 O\n0.631825 0.370498 0.504346 O\n0.631545 0.888259 0.016919 O\n0.634968 0.864268 0.501417 O\n0.362935 0.123016 0.487400 O\n0.378429 0.110144 0.994701 O\n0.370762 0.624352 0.484674 O\n0.381486 0.621821 0.992093 O\n0.869114 0.120665 0.490850 O\n0.877716 0.119747 0.998200 O\n0.869497 0.625887 0.488397 O\n0.882302 0.611940 0.990629 O\n0.388034 0.385103 0.018244 O\n0.385013 0.387069 0.503618 O\n0.381804 0.877004 0.016474 O\n0.384041 0.885660 0.504022 O\n0.883094 0.382006 0.016966 O\n0.880410 0.377229 0.505430 O\n0.885071 0.877286 0.015585 O\n0.890235 0.882386 0.503053 O\n0.095369 0.105015 0.145582 O\n0.096298 0.092490 0.645798 O\n0.086863 0.603819 0.137619 O\n0.080025 0.594375 0.642218 O\n0.586876 0.107619 0.140108 O\n0.578892 0.089442 0.639026 O\n0.589872 0.606951 0.143136 O\n0.581517 0.591027 0.642251 O\n0.432415 0.400086 0.347708 O\n0.449401 0.402549 0.860937 O\n0.440545 0.898048 0.357186 O\n0.448750 0.902267 0.864674 O\n0.932045 0.404945 0.353426 O\n0.948185 0.402633 0.865843 O\n0.941542 0.898792 0.352527 O\n0.951781 0.897749 0.860615 O\n0.332045 0.290802 0.136683 O\n0.333744 0.292682 0.641275 O\n0.339787 0.780265 0.141372 O\n0.332777 0.795903 0.644975 O\n0.846454 0.290083 0.145245 O\n0.832105 0.300351 0.648207 O\n0.842937 0.783324 0.139037 O\n0.831312 0.795501 0.639091 O\n0.184485 0.200649 0.354739 O\n0.195069 0.206033 0.868384 O\n0.192446 0.706103 0.348860 O\n0.204497 0.714728 0.861390 O\n0.681776 0.192490 0.350572 O\n0.683655 0.210616 0.853985 O\n0.697162 0.696925 0.355813 O\n0.707675 0.711544 0.862892 O\n0.422234 0.055922 0.238648 O\n0.422447 0.065087 0.745687 O\n0.427306 0.568916 0.247579 O\n0.431308 0.574804 0.758770 O\n0.924153 0.057063 0.239234 O\n0.935180 0.064741 0.751882 O\n0.926711 0.570037 0.247309 O\n0.932986 0.574501 0.761883 O\n0.172780 0.434391 0.237760 O\n0.182408 0.438113 0.753033 O\n0.173625 0.927376 0.248051 O\n0.182556 0.933907 0.761607 O\n0.673087 0.430574 0.238743 O\n0.678371 0.436521 0.761136 O\n0.677764 0.928526 0.237619 O\n0.685663 0.942521 0.752906 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.543009977832121,
"density_atomic": 0.07599218184640459,
"volume": 1894.9317745745586,
"volume_molar": 7.924684636864292,
"formula_full": "Sr16 Ca16 Fe8 Co24 O80",
"formula_reduced": "Sr2Ca2FeCo3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1009.71337088,
"energy_per_atom": -7.0118984088888885,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -897.39337088,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 118.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.695000Z",
"spacegroup": 1
},
{
"id": "mp-1099913",
"created_at": "2022-09-04T14:47:20.931670Z",
"structure_string": "K20 Na12 Nb24 W8 O80\n1.0\n-0.023589 0.001120 11.580406\n11.747419 -0.031093 -0.023740\n-5.904297 15.699427 -5.777497\nK Na Nb W O\n20 12 24 8 80\ndirect\n0.301588 0.064870 0.115841 K\n0.305172 0.563433 0.106914 K\n0.798703 0.061536 0.106402 K\n0.811454 0.563788 0.117148 K\n0.814229 0.570482 0.619781 K\n0.204111 0.932425 0.390861 K\n0.194472 0.930287 0.880127 K\n0.696366 0.438598 0.388167 K\n0.687471 0.425683 0.882446 K\n0.695588 0.930311 0.384649 K\n0.692203 0.919524 0.876123 K\n0.050188 0.291709 0.108245 K\n0.063047 0.793872 0.112189 K\n0.554604 0.301932 0.115930 K\n0.561275 0.798135 0.116681 K\n0.436338 0.199065 0.385041 K\n0.454363 0.712266 0.398121 K\n0.447525 0.706121 0.887566 K\n0.949710 0.697372 0.385868 K\n0.941347 0.698716 0.879743 K\n0.298606 0.076953 0.604125 Na\n0.303240 0.569362 0.604682 Na\n0.801081 0.069427 0.599991 Na\n0.203696 0.439200 0.405735 Na\n0.196416 0.426613 0.895520 Na\n0.045365 0.278222 0.604182 Na\n0.059982 0.791930 0.608628 Na\n0.551574 0.283536 0.598823 Na\n0.557160 0.791832 0.609346 Na\n0.438359 0.215573 0.894439 Na\n0.956672 0.220485 0.407006 Na\n0.947046 0.216136 0.896411 Na\n0.007029 0.000042 0.502761 Nb\n0.009167 0.503114 0.505257 Nb\n0.507036 0.503041 0.503668 Nb\n0.255356 0.254358 0.503937 Nb\n0.259378 0.752635 0.505778 Nb\n0.746972 0.245306 0.995993 Nb\n0.756466 0.247791 0.499813 Nb\n0.758653 0.752183 0.504255 Nb\n0.092721 0.088329 0.253492 Nb\n0.085106 0.085380 0.746326 Nb\n0.148519 0.582195 0.253218 Nb\n0.135753 0.568274 0.748726 Nb\n0.615487 0.098506 0.249736 Nb\n0.583262 0.080766 0.746378 Nb\n0.606426 0.594594 0.250548 Nb\n0.596159 0.568670 0.743581 Nb\n0.342738 0.423492 0.253994 Nb\n0.333763 0.420070 0.746332 Nb\n0.363557 0.889403 0.251890 Nb\n0.371912 0.926983 0.745517 Nb\n0.877761 0.402746 0.252517 Nb\n0.858625 0.396985 0.745656 Nb\n0.892795 0.931649 0.253465 Nb\n0.876676 0.934279 0.747561 Nb\n0.998470 0.995932 0.995776 W\n0.000990 0.495637 0.996306 W\n0.499794 0.998246 0.995798 W\n0.508956 0.004904 0.509230 W\n0.498423 0.497598 0.995482 W\n0.247746 0.246672 0.996416 W\n0.251236 0.746545 0.994982 W\n0.753042 0.745633 0.998765 W\n0.124360 0.124912 0.499253 O\n0.118151 0.119988 0.990428 O\n0.133455 0.623912 0.501113 O\n0.119507 0.611912 0.980720 O\n0.634757 0.132183 0.501163 O\n0.621591 0.122073 0.989510 O\n0.632223 0.628513 0.504243 O\n0.625936 0.619096 0.995708 O\n0.123415 0.370865 0.996830 O\n0.135155 0.380261 0.511209 O\n0.127249 0.875244 0.002099 O\n0.137004 0.880253 0.513901 O\n0.625597 0.367245 0.998603 O\n0.632505 0.380432 0.510471 O\n0.629603 0.875700 0.002919 O\n0.649716 0.881432 0.522159 O\n0.372090 0.132083 0.500560 O\n0.372429 0.120816 0.988368 O\n0.380953 0.620664 0.501984 O\n0.369865 0.616625 0.986411 O\n0.877631 0.121442 0.491201 O\n0.866840 0.119318 0.986374 O\n0.885452 0.626795 0.502713 O\n0.874088 0.616908 0.992839 O\n0.373968 0.372228 0.995862 O\n0.380866 0.381297 0.509985 O\n0.379743 0.878402 0.005116 O\n0.384784 0.879132 0.520130 O\n0.873050 0.368483 0.000189 O\n0.889354 0.377901 0.512758 O\n0.875905 0.872665 0.998731 O\n0.886679 0.879076 0.506489 O\n0.051769 0.073234 0.136076 O\n0.061817 0.090870 0.635226 O\n0.081314 0.568702 0.134832 O\n0.091725 0.591431 0.642070 O\n0.569267 0.081326 0.131749 O\n0.567279 0.108078 0.644749 O\n0.566484 0.567386 0.131364 O\n0.577267 0.590560 0.639030 O\n0.439306 0.427148 0.367653 O\n0.428502 0.421906 0.857034 O\n0.444615 0.921113 0.371552 O\n0.436563 0.915690 0.854841 O\n0.944383 0.417273 0.372144 O\n0.925246 0.401501 0.860363 O\n0.950187 0.912487 0.361953 O\n0.937972 0.915406 0.854986 O\n0.309739 0.315411 0.137888 O\n0.315617 0.302417 0.636822 O\n0.317918 0.802019 0.130705 O\n0.336814 0.790503 0.643917 O\n0.817441 0.299354 0.129998 O\n0.836642 0.286388 0.634140 O\n0.836878 0.810311 0.141099 O\n0.854289 0.804885 0.645200 O\n0.178771 0.202358 0.369525 O\n0.177356 0.190536 0.858970 O\n0.201544 0.691168 0.373337 O\n0.195038 0.695291 0.855793 O\n0.692886 0.202233 0.370435 O\n0.674765 0.185611 0.860150 O\n0.689501 0.689613 0.375616 O\n0.679402 0.675363 0.859099 O\n0.464812 0.037319 0.251507 O\n0.410703 0.095562 0.747438 O\n0.447708 0.560577 0.254205 O\n0.424143 0.560395 0.736012 O\n0.926687 0.106995 0.266634 O\n0.911707 0.101072 0.746444 O\n0.980137 0.529775 0.251849 O\n0.968135 0.524922 0.748859 O\n0.179758 0.417149 0.265605 O\n0.163324 0.396489 0.747162 O\n0.227339 0.986934 0.255449 O\n0.197516 0.954984 0.734639 O\n0.736850 0.485165 0.255920 O\n0.684784 0.423059 0.731994 O\n0.726863 0.977589 0.253032 O\n0.700396 0.955237 0.735008 O\n",
"nsites": 144,
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"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.699277886279302,
"density_atomic": 0.06748886306635656,
"volume": 2133.685373517346,
"volume_molar": 8.923162261718495,
"formula_full": "K20 Na12 Nb24 W8 O80",
"formula_reduced": "K5Na3Nb6(WO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1122.16374792,
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"energy_uncorrected": -1031.69974792,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:06.732000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:47:13.336047Z",
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"updated_at": "2021-11-28T01:38:00.372000Z",
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},
{
"id": "mp-1198080",
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],
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"formula_full": "Sr20 V12 H24 O24 F64",
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},
{
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"structure_string": "Sr12 Ca20 Fe20 Co12 O80\n1.0\n0.005449 -0.001501 10.808350\n11.276643 -0.003320 0.005345\n-5.645685 15.452169 -5.409088\nSr Ca Fe Co O\n12 20 20 12 80\ndirect\n0.309819 0.566801 0.608917 Sr\n0.804958 0.063859 0.608551 Sr\n0.803834 0.564513 0.610862 Sr\n0.198029 0.436736 0.387124 Sr\n0.198185 0.440949 0.894459 Sr\n0.693023 0.930585 0.385040 Sr\n0.052853 0.294813 0.609384 Sr\n0.058729 0.799763 0.609003 Sr\n0.559392 0.295024 0.611253 Sr\n0.450578 0.206244 0.891710 Sr\n0.938909 0.203243 0.385927 Sr\n0.946147 0.205257 0.892834 Sr\n0.302590 0.065075 0.107104 Ca\n0.306712 0.064235 0.604930 Ca\n0.301628 0.572829 0.108428 Ca\n0.805362 0.066032 0.104724 Ca\n0.799331 0.568133 0.107625 Ca\n0.200829 0.928545 0.391822 Ca\n0.198277 0.932802 0.897575 Ca\n0.691115 0.429433 0.389844 Ca\n0.692114 0.434310 0.896395 Ca\n0.700551 0.933602 0.894992 Ca\n0.051541 0.285919 0.107230 Ca\n0.053827 0.789859 0.106442 Ca\n0.555682 0.288649 0.107064 Ca\n0.551709 0.786039 0.105210 Ca\n0.556462 0.789614 0.606508 Ca\n0.446970 0.209371 0.389883 Ca\n0.446962 0.706096 0.392150 Ca\n0.447080 0.713279 0.896343 Ca\n0.948717 0.709988 0.391626 Ca\n0.950701 0.716476 0.898240 Ca\n0.006038 0.997083 0.496528 Fe\n0.002419 0.500614 0.496583 Fe\n0.258440 0.252284 0.005131 Fe\n0.253410 0.246311 0.495351 Fe\n0.106784 0.085506 0.248139 Fe\n0.112102 0.087747 0.753824 Fe\n0.104668 0.594422 0.249922 Fe\n0.107961 0.597728 0.752977 Fe\n0.599552 0.089588 0.244750 Fe\n0.603268 0.087214 0.749751 Fe\n0.603061 0.588233 0.248665 Fe\n0.608911 0.599170 0.756745 Fe\n0.353648 0.408613 0.245074 Fe\n0.359746 0.411503 0.750922 Fe\n0.351511 0.907401 0.249143 Fe\n0.360607 0.906677 0.749040 Fe\n0.850798 0.412707 0.248455 Fe\n0.856283 0.417583 0.757714 Fe\n0.854821 0.904046 0.243635 Fe\n0.854179 0.904173 0.750521 Fe\n0.009784 0.000279 0.003853 Co\n0.005379 0.503148 0.003642 Co\n0.509326 0.999697 0.002947 Co\n0.501496 0.996383 0.496380 Co\n0.507579 0.503364 0.004452 Co\n0.502463 0.498440 0.495093 Co\n0.258659 0.753398 0.003771 Co\n0.258556 0.750853 0.498567 Co\n0.757787 0.253144 0.005565 Co\n0.749275 0.248336 0.495915 Co\n0.757141 0.749905 0.000944 Co\n0.752217 0.745734 0.494920 Co\n0.124027 0.117190 0.487819 O\n0.127824 0.119240 0.992500 O\n0.122927 0.627347 0.487576 O\n0.122616 0.627177 0.993787 O\n0.616050 0.115499 0.486884 O\n0.632052 0.123131 0.992013 O\n0.617539 0.612613 0.480807 O\n0.620657 0.617834 0.986325 O\n0.136682 0.383635 0.020192 O\n0.131513 0.378057 0.507297 O\n0.138302 0.883222 0.014880 O\n0.141942 0.879893 0.505668 O\n0.635713 0.385657 0.018336 O\n0.625981 0.376671 0.503642 O\n0.640567 0.876933 0.012862 O\n0.635146 0.865985 0.506834 O\n0.368949 0.112849 0.483566 O\n0.376263 0.114831 0.989992 O\n0.379661 0.622308 0.489784 O\n0.378654 0.621915 0.992946 O\n0.871828 0.118403 0.490238 O\n0.876640 0.112970 0.991487 O\n0.868304 0.621400 0.485541 O\n0.870102 0.618994 0.988580 O\n0.388232 0.387389 0.018067 O\n0.384880 0.379132 0.506274 O\n0.390086 0.885326 0.014228 O\n0.389922 0.880344 0.509463 O\n0.881624 0.382067 0.015623 O\n0.875578 0.382875 0.504303 O\n0.892599 0.886014 0.017462 O\n0.886086 0.878225 0.504461 O\n0.099465 0.108162 0.145017 O\n0.091535 0.088821 0.641212 O\n0.089991 0.613301 0.145451 O\n0.076386 0.595574 0.638248 O\n0.590625 0.106895 0.139706 O\n0.583425 0.092894 0.639674 O\n0.594428 0.610332 0.145168 O\n0.582836 0.604856 0.644395 O\n0.438928 0.394615 0.354085 O\n0.448244 0.399139 0.858321 O\n0.439077 0.890993 0.357369 O\n0.459046 0.893198 0.855145 O\n0.941733 0.407846 0.358985 O\n0.946459 0.402767 0.864479 O\n0.945266 0.898791 0.355910 O\n0.949371 0.892995 0.858289 O\n0.341562 0.284606 0.138153 O\n0.333468 0.289902 0.639177 O\n0.340959 0.789076 0.141872 O\n0.331025 0.796531 0.632580 O\n0.840051 0.287866 0.141447 O\n0.831376 0.300948 0.646794 O\n0.838169 0.782131 0.136936 O\n0.828109 0.792757 0.638400 O\n0.194067 0.204318 0.358785 O\n0.194079 0.209588 0.865000 O\n0.199769 0.706046 0.364958 O\n0.204183 0.714811 0.861448 O\n0.686048 0.209070 0.353352 O\n0.688465 0.211881 0.859672 O\n0.698834 0.703921 0.357529 O\n0.705991 0.718691 0.864801 O\n0.421594 0.066101 0.248904 O\n0.421645 0.063880 0.743447 O\n0.422680 0.569410 0.248442 O\n0.431960 0.574244 0.757929 O\n0.924311 0.059821 0.239988 O\n0.933529 0.059142 0.750640 O\n0.924286 0.570846 0.249259 O\n0.934434 0.575503 0.761035 O\n0.173021 0.432557 0.240276 O\n0.182828 0.440944 0.751062 O\n0.171915 0.925182 0.248902 O\n0.188016 0.933890 0.760135 O\n0.670778 0.427582 0.247460 O\n0.678645 0.442221 0.760372 O\n0.675258 0.931287 0.240199 O\n0.674692 0.929589 0.752038 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.371310449721405,
"density_atomic": 0.07647187108027019,
"volume": 1883.0453337390893,
"volume_molar": 7.874975039748593,
"formula_full": "Sr12 Ca20 Fe20 Co12 O80",
"formula_reduced": "Sr3Ca5Fe5Co3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1039.8430792,
"energy_per_atom": -7.2211324944444435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.1070792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 133.9277412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.269000Z",
"spacegroup": 1
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:46:12.134268Z",
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{
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{
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},
{
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}