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{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.1822896525870865,
"density_atomic": 0.07094316734183596,
"volume": 2029.7937827633702,
"volume_molar": 8.488683245537416,
"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1254.58515342,
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"is_stable": null,
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"energy_uncorrected": -1133.60115342,
"band_gap": 0.2785000000000002,
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"is_magnetic": true,
"total_magnetization": 127.421324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-1195283",
"created_at": "2022-09-04T14:41:00.784611Z",
"structure_string": "Cd4 B40 H24 O76\n1.0\n7.890302 0.000000 0.000000\n0.000000 19.307928 0.000000\n-7.683023 0.000000 9.903028\nCd B H O\n4 40 24 76\ndirect\n0.918773 0.230812 0.971946 Cd\n0.918773 0.269188 0.471946 Cd\n0.081227 0.769188 0.028054 Cd\n0.081227 0.730812 0.528054 Cd\n0.515072 0.214452 0.969617 B\n0.515072 0.285548 0.469617 B\n0.484928 0.785548 0.030383 B\n0.484928 0.714452 0.530383 B\n0.795223 0.262126 0.195448 B\n0.795223 0.237874 0.695448 B\n0.204777 0.737874 0.804552 B\n0.204777 0.762126 0.304552 B\n0.434735 0.314173 0.081514 B\n0.434735 0.185827 0.581514 B\n0.565265 0.685827 0.918486 B\n0.565265 0.814173 0.418486 B\n0.221749 0.407856 0.917384 B\n0.221749 0.092144 0.417384 B\n0.778251 0.592144 0.082616 B\n0.778251 0.907856 0.582616 B\n0.163628 0.288762 0.824422 B\n0.163628 0.211238 0.324422 B\n0.836372 0.711238 0.175578 B\n0.836372 0.788762 0.675578 B\n0.333072 0.230222 0.728566 B\n0.333072 0.269778 0.228566 B\n0.666928 0.769778 0.271434 B\n0.666928 0.730222 0.771434 B\n0.007537 0.513024 0.782710 B\n0.007537 0.986976 0.282710 B\n0.992463 0.486976 0.217290 B\n0.992463 0.013024 0.717290 B\n0.481944 0.120216 0.095166 B\n0.481944 0.379784 0.595166 B\n0.518056 0.879784 0.904834 B\n0.518056 0.620216 0.404834 B\n0.470472 0.020597 0.208536 B\n0.470472 0.479403 0.708536 B\n0.529528 0.979403 0.791464 B\n0.529528 0.520597 0.291464 B\n0.689491 0.118190 0.337386 B\n0.689491 0.381810 0.837386 B\n0.310509 0.881810 0.662614 B\n0.310509 0.618190 0.162614 B\n0.861991 0.605155 0.719779 H\n0.861991 0.894845 0.219779 H\n0.138009 0.394845 0.280221 H\n0.138009 0.105155 0.780221 H\n0.786935 0.513442 0.579239 H\n0.786935 0.986558 0.079239 H\n0.213065 0.486558 0.420761 H\n0.213065 0.013442 0.920761 H\n0.458304 0.936840 0.294098 H\n0.458304 0.563160 0.794098 H\n0.541696 0.063160 0.705902 H\n0.541696 0.436840 0.205902 H\n0.899061 0.123293 0.543391 H\n0.899061 0.376707 0.043391 H\n0.100939 0.876707 0.456609 H\n0.100939 0.623293 0.956609 H\n0.976629 0.104566 0.088794 H\n0.976629 0.395434 0.588794 H\n0.023371 0.895434 0.911206 H\n0.023371 0.604566 0.411206 H\n0.841608 0.088361 0.933460 H\n0.841608 0.411639 0.433460 H\n0.158392 0.911639 0.066540 H\n0.158392 0.588361 0.566540 H\n0.736825 0.226766 0.082587 O\n0.736825 0.273234 0.582587 O\n0.263175 0.773234 0.917413 O\n0.263175 0.726766 0.417413 O\n0.380387 0.275090 0.956793 O\n0.380387 0.224910 0.456793 O\n0.619613 0.724910 0.043207 O\n0.619613 0.775090 0.543207 O\n0.511185 0.209963 0.852026 O\n0.511185 0.290037 0.352026 O\n0.488815 0.790037 0.147974 O\n0.488815 0.709963 0.647974 O\n0.997703 0.253939 0.317129 O\n0.997703 0.246061 0.817129 O\n0.002297 0.746061 0.682871 O\n0.002297 0.753939 0.182871 O\n0.659657 0.306466 0.194555 O\n0.659657 0.193534 0.694555 O\n0.340343 0.693534 0.805445 O\n0.340343 0.806466 0.305445 O\n0.294499 0.282969 0.108675 O\n0.294499 0.217031 0.608675 O\n0.705501 0.717031 0.891325 O\n0.705501 0.782969 0.391325 O\n0.384212 0.387743 0.047637 O\n0.384212 0.112257 0.547637 O\n0.615788 0.612257 0.952363 O\n0.615788 0.887743 0.452363 O\n0.118550 0.362200 0.812109 O\n0.118550 0.137800 0.312109 O\n0.881450 0.637800 0.187891 O\n0.881450 0.862200 0.687891 O\n0.169272 0.265936 0.714855 O\n0.169272 0.234064 0.214855 O\n0.830728 0.734064 0.285145 O\n0.830728 0.765936 0.785145 O\n0.162244 0.477168 0.896537 O\n0.162244 0.022832 0.396537 O\n0.837756 0.522832 0.103463 O\n0.837756 0.977168 0.603463 O\n0.973845 0.581102 0.803796 O\n0.973845 0.918898 0.303796 O\n0.026155 0.418898 0.196204 O\n0.026155 0.081102 0.696204 O\n0.891230 0.483707 0.656667 O\n0.891230 0.016293 0.156667 O\n0.108770 0.516293 0.343333 O\n0.108770 0.983707 0.843333 O\n0.425987 0.149183 0.980286 O\n0.425987 0.350817 0.480286 O\n0.574013 0.850817 0.019714 O\n0.574013 0.649183 0.519714 O\n0.610818 0.153990 0.220077 O\n0.610818 0.346010 0.720077 O\n0.389182 0.846010 0.779923 O\n0.389182 0.653990 0.279923 O\n0.408182 0.053217 0.090301 O\n0.408182 0.446783 0.590301 O\n0.591818 0.946783 0.909699 O\n0.591818 0.553217 0.409699 O\n0.385433 0.958376 0.203036 O\n0.385433 0.541624 0.703036 O\n0.614567 0.041624 0.796964 O\n0.614567 0.458376 0.296964 O\n0.621373 0.052090 0.332203 O\n0.621373 0.447910 0.832203 O\n0.378627 0.947910 0.667797 O\n0.378627 0.552090 0.167797 O\n0.835842 0.150702 0.458619 O\n0.835842 0.349298 0.958619 O\n0.164158 0.849298 0.541381 O\n0.164158 0.650702 0.041381 O\n0.965301 0.115903 0.008231 O\n0.965301 0.384097 0.508231 O\n0.034699 0.884097 0.991769 O\n0.034699 0.615903 0.491769 O\n",
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"elements": [
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"B",
"H",
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],
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"density": 2.335845051278736,
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"volume": 1508.6805926705988,
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"formula_full": "Cd4 B40 H24 O76",
"formula_reduced": "CdB10H6O19",
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"updated_at": "2021-11-28T01:35:09.886000Z",
"spacegroup": 14
},
{
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"structure_string": "Ba24 Sr8 Co4 Cu28 O80\n1.0\n-0.006732 -0.000500 11.422947\n11.450068 0.000901 -0.006006\n-5.719350 16.153358 -5.708503\nBa Sr Co Cu O\n24 8 4 28 80\ndirect\n0.307769 0.058831 0.117514 Ba\n0.307727 0.058340 0.620761 Ba\n0.307475 0.551650 0.119031 Ba\n0.798341 0.056918 0.119757 Ba\n0.805627 0.551461 0.117433 Ba\n0.805626 0.552634 0.616038 Ba\n0.181846 0.445307 0.383866 Ba\n0.187839 0.951781 0.385490 Ba\n0.181966 0.943928 0.878486 Ba\n0.698112 0.445310 0.386012 Ba\n0.685439 0.444032 0.880355 Ba\n0.689957 0.948795 0.384351 Ba\n0.686268 0.938740 0.881523 Ba\n0.064483 0.318659 0.119123 Ba\n0.056106 0.807785 0.117073 Ba\n0.548338 0.316469 0.118828 Ba\n0.548236 0.812516 0.117573 Ba\n0.554094 0.811895 0.618689 Ba\n0.437787 0.184509 0.384120 Ba\n0.440571 0.695276 0.387544 Ba\n0.440298 0.689424 0.882052 Ba\n0.937033 0.186414 0.879993 Ba\n0.939707 0.688267 0.384091 Ba\n0.929701 0.690739 0.880517 Ba\n0.301740 0.554752 0.607151 Sr\n0.803034 0.058427 0.610192 Sr\n0.195001 0.439990 0.889358 Sr\n0.053282 0.308303 0.611654 Sr\n0.054559 0.800332 0.608875 Sr\n0.551847 0.301203 0.607028 Sr\n0.443507 0.200138 0.891755 Sr\n0.945443 0.194460 0.392006 Sr\n0.005969 0.013594 0.008214 Co\n0.994030 0.496316 0.991542 Co\n0.489125 0.998925 0.993386 Co\n0.749091 0.751941 0.011752 Co\n0.002034 0.006324 0.509217 Cu\n0.006132 0.505242 0.512626 Cu\n0.501561 0.005274 0.508544 Cu\n0.492268 0.495717 0.995331 Cu\n0.497914 0.499302 0.501553 Cu\n0.242937 0.247116 0.990379 Cu\n0.252346 0.256204 0.511746 Cu\n0.244391 0.742256 0.995641 Cu\n0.247637 0.754000 0.503845 Cu\n0.742967 0.249391 0.998797 Cu\n0.753299 0.250854 0.505898 Cu\n0.752672 0.756129 0.507065 Cu\n0.114850 0.104579 0.245174 Cu\n0.115558 0.101666 0.741136 Cu\n0.122056 0.607672 0.251293 Cu\n0.122563 0.597792 0.756926 Cu\n0.621465 0.107523 0.250853 Cu\n0.620678 0.112817 0.759869 Cu\n0.625095 0.607912 0.252586 Cu\n0.603903 0.586117 0.733022 Cu\n0.381166 0.403747 0.266972 Cu\n0.361850 0.398445 0.749481 Cu\n0.364402 0.890502 0.242353 Cu\n0.366100 0.900271 0.753579 Cu\n0.866133 0.383588 0.238417 Cu\n0.867943 0.393712 0.749241 Cu\n0.869508 0.895385 0.249949 Cu\n0.865138 0.898588 0.740933 Cu\n0.118414 0.132087 0.498858 O\n0.122026 0.127518 0.994386 O\n0.120965 0.625046 0.502565 O\n0.109797 0.610715 0.993009 O\n0.622353 0.124957 0.503781 O\n0.604334 0.111687 0.994617 O\n0.625290 0.629364 0.499734 O\n0.629961 0.633188 0.997262 O\n0.129701 0.372025 0.000338 O\n0.124451 0.380097 0.508469 O\n0.103703 0.886427 0.000156 O\n0.124125 0.877937 0.509685 O\n0.616721 0.376699 0.001102 O\n0.629503 0.367945 0.505584 O\n0.620883 0.872450 0.003701 O\n0.626345 0.887699 0.510741 O\n0.375060 0.126651 0.502132 O\n0.362984 0.128602 0.990625 O\n0.363123 0.628587 0.500095 O\n0.368640 0.614664 0.991899 O\n0.873149 0.125949 0.498635 O\n0.876871 0.108092 0.994989 O\n0.881254 0.621327 0.501543 O\n0.865784 0.620912 0.993549 O\n0.366666 0.371117 0.997387 O\n0.371097 0.374483 0.508189 O\n0.377285 0.889410 0.001409 O\n0.377041 0.882043 0.508111 O\n0.887341 0.386484 0.001425 O\n0.884389 0.377138 0.507418 O\n0.854747 0.860904 0.004569 O\n0.879595 0.883431 0.511780 O\n0.061696 0.085949 0.133319 O\n0.064944 0.097780 0.633857 O\n0.069506 0.587335 0.140273 O\n0.085335 0.594725 0.650017 O\n0.564527 0.094436 0.140880 O\n0.574994 0.107087 0.652604 O\n0.566068 0.590259 0.141233 O\n0.558035 0.572846 0.622803 O\n0.437548 0.423671 0.378508 O\n0.431503 0.409426 0.860515 O\n0.421898 0.907295 0.351538 O\n0.425278 0.916837 0.864878 O\n0.918926 0.380672 0.342618 O\n0.933101 0.414049 0.861660 O\n0.925981 0.909628 0.359015 O\n0.924057 0.905106 0.848346 O\n0.326688 0.302859 0.160768 O\n0.317447 0.303656 0.639599 O\n0.308801 0.796602 0.128679 O\n0.323983 0.795870 0.646691 O\n0.810003 0.297343 0.124361 O\n0.829517 0.294854 0.640465 O\n0.820498 0.797023 0.139240 O\n0.821656 0.799039 0.632576 O\n0.175660 0.200870 0.352936 O\n0.183726 0.200297 0.848498 O\n0.173925 0.703531 0.360241 O\n0.182519 0.696939 0.868759 O\n0.687049 0.196619 0.361456 O\n0.683314 0.201524 0.874042 O\n0.683211 0.702974 0.363274 O\n0.666580 0.689528 0.838940 O\n0.490219 0.005308 0.248766 O\n0.482056 0.028714 0.762567 O\n0.499717 0.502099 0.253552 O\n0.458998 0.523836 0.739870 O\n0.986238 0.020030 0.257476 O\n0.972062 0.024389 0.740020 O\n0.997058 0.496622 0.249373 O\n0.975766 0.521100 0.750907 O\n0.249993 0.503479 0.254115 O\n0.211922 0.455176 0.753395 O\n0.236150 0.991957 0.246295 O\n0.215458 0.967834 0.735811 O\n0.748199 0.497947 0.249470 O\n0.715784 0.460884 0.736752 O\n0.735406 0.988935 0.245014 O\n0.733862 0.993236 0.750730 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:42.840000Z",
"spacegroup": 1
},
{
"id": "mp-1214607",
"created_at": "2022-09-04T14:39:49.079813Z",
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{
"id": "mp-1076198",
"created_at": "2022-09-04T14:43:16.406619Z",
"structure_string": "Sr8 Ca24 Fe12 Co20 O80\n1.0\n-0.040781 0.007927 10.718755\n11.194135 0.012154 -0.041864\n-5.560044 15.331999 -5.327344\nSr Ca Fe Co O\n8 24 12 20 80\ndirect\n0.306980 0.562749 0.608888 Sr\n0.806569 0.063462 0.608633 Sr\n0.199649 0.438414 0.895654 Sr\n0.056291 0.292515 0.607902 Sr\n0.055469 0.795973 0.609478 Sr\n0.557598 0.297019 0.609271 Sr\n0.450385 0.205558 0.893768 Sr\n0.944546 0.201933 0.385297 Sr\n0.302300 0.067084 0.107190 Ca\n0.306969 0.066428 0.604940 Ca\n0.305883 0.567671 0.108911 Ca\n0.806614 0.069152 0.105797 Ca\n0.806332 0.564933 0.108029 Ca\n0.802910 0.566529 0.606902 Ca\n0.192321 0.431800 0.388571 Ca\n0.195827 0.930766 0.388540 Ca\n0.196633 0.932406 0.897861 Ca\n0.695234 0.433813 0.389079 Ca\n0.701228 0.434793 0.897920 Ca\n0.695399 0.930599 0.390371 Ca\n0.700035 0.935774 0.895986 Ca\n0.054089 0.293469 0.108275 Ca\n0.050999 0.791070 0.106746 Ca\n0.555635 0.294762 0.110702 Ca\n0.554142 0.788015 0.106775 Ca\n0.556873 0.789979 0.606701 Ca\n0.447076 0.208867 0.390037 Ca\n0.447547 0.709472 0.388977 Ca\n0.449826 0.712322 0.897099 Ca\n0.950177 0.211193 0.897421 Ca\n0.942562 0.703309 0.387354 Ca\n0.948824 0.711861 0.897448 Ca\n0.107995 0.088706 0.754449 Fe\n0.104978 0.596239 0.752195 Fe\n0.603620 0.090223 0.250194 Fe\n0.606026 0.089072 0.749760 Fe\n0.611787 0.598268 0.754499 Fe\n0.354490 0.410377 0.249294 Fe\n0.361553 0.412190 0.753614 Fe\n0.352414 0.908466 0.248326 Fe\n0.360042 0.908031 0.751564 Fe\n0.854954 0.412424 0.752508 Fe\n0.855998 0.904412 0.247129 Fe\n0.854484 0.906026 0.753679 Fe\n0.006410 0.000356 0.001011 Co\n0.002256 0.996621 0.494746 Co\n0.006405 0.501223 0.002772 Co\n0.999543 0.497993 0.495727 Co\n0.509213 0.001437 0.004333 Co\n0.504257 0.999329 0.495118 Co\n0.508756 0.501350 0.002972 Co\n0.504949 0.494842 0.492683 Co\n0.257232 0.251853 0.004658 Co\n0.253239 0.246461 0.495152 Co\n0.257920 0.752708 0.004625 Co\n0.255259 0.748358 0.496497 Co\n0.757807 0.251731 0.002138 Co\n0.751960 0.249070 0.494757 Co\n0.757169 0.750813 0.001783 Co\n0.752024 0.746262 0.495656 Co\n0.108556 0.092726 0.246042 Co\n0.106262 0.594660 0.248950 Co\n0.608411 0.593774 0.248267 Co\n0.855761 0.408128 0.247735 Co\n0.124818 0.111012 0.489142 O\n0.124768 0.120287 0.989169 O\n0.115377 0.612307 0.483695 O\n0.123587 0.627908 0.992990 O\n0.618675 0.116993 0.482708 O\n0.629539 0.121907 0.992328 O\n0.617904 0.616705 0.486700 O\n0.624273 0.623499 0.988525 O\n0.136372 0.383272 0.019184 O\n0.135435 0.371117 0.503697 O\n0.138615 0.883861 0.016574 O\n0.141776 0.870571 0.505637 O\n0.640365 0.384503 0.017499 O\n0.640995 0.379618 0.510690 O\n0.633983 0.885825 0.013941 O\n0.635226 0.869621 0.506674 O\n0.366669 0.119164 0.482507 O\n0.378947 0.109120 0.993798 O\n0.367928 0.624653 0.484114 O\n0.379603 0.621766 0.993101 O\n0.864269 0.115107 0.482410 O\n0.874078 0.116549 0.987967 O\n0.864786 0.619268 0.484046 O\n0.873764 0.615791 0.987408 O\n0.389554 0.384248 0.019133 O\n0.383497 0.383268 0.502065 O\n0.388713 0.880864 0.016224 O\n0.390539 0.887779 0.509127 O\n0.886915 0.382119 0.014537 O\n0.881166 0.384893 0.506592 O\n0.887240 0.884190 0.015766 O\n0.885911 0.879202 0.502421 O\n0.088073 0.103571 0.140390 O\n0.084404 0.087742 0.639992 O\n0.085596 0.603377 0.142420 O\n0.078357 0.593673 0.638041 O\n0.591541 0.105690 0.143075 O\n0.583979 0.094832 0.638057 O\n0.588798 0.602063 0.141641 O\n0.585633 0.599893 0.640331 O\n0.449339 0.396902 0.358705 O\n0.450079 0.404918 0.863782 O\n0.446074 0.896718 0.357901 O\n0.455417 0.899725 0.861279 O\n0.941553 0.405322 0.356709 O\n0.944409 0.395289 0.859940 O\n0.950633 0.896527 0.358157 O\n0.949182 0.895653 0.862551 O\n0.337818 0.285475 0.142083 O\n0.334921 0.290516 0.642649 O\n0.340287 0.787000 0.141002 O\n0.336592 0.792337 0.639129 O\n0.839764 0.291011 0.142891 O\n0.827431 0.297144 0.637593 O\n0.835687 0.782462 0.139351 O\n0.831816 0.788763 0.642251 O\n0.191617 0.208683 0.352306 O\n0.194831 0.208532 0.863013 O\n0.196736 0.710149 0.355652 O\n0.198422 0.713617 0.862291 O\n0.689539 0.212779 0.362376 O\n0.693988 0.211615 0.859201 O\n0.694047 0.709475 0.354400 O\n0.702958 0.718983 0.862533 O\n0.421956 0.069278 0.248995 O\n0.422115 0.065712 0.744229 O\n0.425147 0.569626 0.249511 O\n0.433031 0.574342 0.758043 O\n0.924278 0.059026 0.240657 O\n0.927954 0.067509 0.757586 O\n0.924218 0.569725 0.248378 O\n0.923873 0.573044 0.752742 O\n0.173737 0.432266 0.249693 O\n0.181059 0.440007 0.751399 O\n0.172352 0.929499 0.248098 O\n0.182805 0.933023 0.759573 O\n0.673913 0.432297 0.249075 O\n0.678575 0.439061 0.758849 O\n0.675387 0.932129 0.250418 O\n0.672144 0.928213 0.751336 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.322325824779365,
"density_atomic": 0.07822605640275453,
"volume": 1840.8188603884348,
"volume_molar": 7.6983821464735716,
"formula_full": "Sr8 Ca24 Fe12 Co20 O80",
"formula_reduced": "Sr2Ca6Fe3(CoO4)5",
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"total_magnetization": 121.978288,
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"updated_at": "2021-11-28T01:36:10.499000Z",
"spacegroup": 1
},
{
"id": "mp-1194921",
"created_at": "2022-09-04T14:45:42.561539Z",
"structure_string": "K10 V18 H40 Pt2 O74\n1.0\n10.338258 0.000000 0.000000\n-0.576979 13.003782 0.000000\n-3.985210 -3.489153 12.868203\nK V H Pt O\n10 18 40 2 74\ndirect\n0.808843 0.049994 0.191007 K\n0.191157 0.950006 0.808993 K\n0.669556 0.726821 0.001515 K\n0.330444 0.273179 0.998485 K\n0.714109 0.810853 0.750673 K\n0.285891 0.189147 0.249327 K\n0.854847 0.840622 0.489194 K\n0.145153 0.159378 0.510806 K\n0.670253 0.502850 0.376791 K\n0.329747 0.497150 0.623209 K\n0.921878 0.252008 0.039319 V\n0.078122 0.747992 0.960681 V\n0.939811 0.422474 0.643285 V\n0.060189 0.577526 0.356715 V\n0.630141 0.325256 0.532292 V\n0.369859 0.674744 0.467708 V\n0.618372 0.237649 0.723663 V\n0.381628 0.762351 0.276337 V\n0.615178 0.153107 0.917822 V\n0.384822 0.846893 0.082178 V\n0.849572 0.092025 0.810643 V\n0.150428 0.907975 0.189357 V\n0.852608 0.175222 0.614828 V\n0.147392 0.824778 0.385172 V\n0.714832 0.489097 0.757620 V\n0.285168 0.510903 0.242380 V\n0.701466 0.402207 0.951887 V\n0.298534 0.597793 0.048113 V\n0.087112 0.493913 0.842267 H\n0.912888 0.506087 0.157733 H\n0.079016 0.411947 0.028481 H\n0.920984 0.588053 0.971519 H\n0.838916 0.285926 0.312813 H\n0.161084 0.714074 0.687187 H\n0.863639 0.256014 0.416907 H\n0.136361 0.743986 0.583093 H\n0.652042 0.105044 0.382782 H\n0.347958 0.894956 0.617218 H\n0.574060 0.994977 0.302058 H\n0.425940 0.005023 0.697942 H\n0.873200 0.829073 0.224902 H\n0.126800 0.170927 0.775098 H\n0.733655 0.793613 0.238265 H\n0.266345 0.206387 0.761735 H\n0.886668 0.906258 0.005483 H\n0.113332 0.093742 0.994517 H\n0.774551 0.970131 0.947709 H\n0.225449 0.029869 0.052291 H\n0.451615 0.871145 0.779174 H\n0.548385 0.128855 0.220826 H\n0.505560 0.881729 0.899831 H\n0.494440 0.118271 0.100169 H\n0.654726 0.984789 0.602802 H\n0.345274 0.015211 0.397198 H\n0.561110 0.882002 0.520822 H\n0.438890 0.117998 0.479178 H\n0.771114 0.623351 0.231596 H\n0.228886 0.376649 0.768404 H\n0.612807 0.628618 0.215028 H\n0.387193 0.371382 0.784972 H\n0.627172 0.282296 0.194881 H\n0.372828 0.717704 0.805119 H\n0.728483 0.352591 0.163920 H\n0.271517 0.647409 0.836080 H\n0.694844 0.653708 0.575151 H\n0.305156 0.346292 0.424849 H\n0.848022 0.641584 0.621277 H\n0.151978 0.358416 0.378723 H\n0.926888 0.337926 0.840415 Pt\n0.073112 0.662074 0.159585 Pt\n0.779243 0.254976 0.866364 O\n0.220757 0.745024 0.133636 O\n0.785474 0.324676 0.703727 O\n0.214526 0.675324 0.296273 O\n0.966188 0.192242 0.768062 O\n0.033812 0.807758 0.231938 O\n0.840463 0.468771 0.894581 O\n0.159537 0.531229 0.105419 O\n0.721253 0.121031 0.680512 O\n0.278747 0.878969 0.319488 O\n0.601997 0.379026 0.797816 O\n0.398003 0.620974 0.202184 O\n0.062829 0.420588 0.793814 O\n0.937171 0.579412 0.206186 O\n0.051044 0.336070 0.984503 O\n0.948956 0.663930 0.015497 O\n0.784424 0.397615 0.528364 O\n0.215576 0.602385 0.471636 O\n0.527038 0.241741 0.600132 O\n0.472962 0.758259 0.399868 O\n0.520250 0.163444 0.770257 O\n0.479750 0.836556 0.229743 O\n0.763711 0.175897 0.034934 O\n0.236289 0.824103 0.965066 O\n0.959199 0.134614 0.946288 O\n0.040801 0.865386 0.053712 O\n0.702456 0.048178 0.847106 O\n0.297544 0.951822 0.152894 O\n0.710308 0.195660 0.508402 O\n0.289692 0.804340 0.491598 O\n0.972292 0.279692 0.607315 O\n0.027708 0.720308 0.392685 O\n0.858396 0.527275 0.717702 O\n0.141604 0.472725 0.282298 O\n0.597786 0.443914 0.623790 O\n0.402214 0.556086 0.376210 O\n0.842035 0.381891 0.061185 O\n0.157965 0.618109 0.938815 O\n0.582303 0.295462 0.956549 O\n0.417697 0.704538 0.043451 O\n0.026171 0.249892 0.150900 O\n0.973829 0.750108 0.849100 O\n0.053366 0.489013 0.614530 O\n0.946634 0.510987 0.385470 O\n0.514882 0.321461 0.421777 O\n0.485118 0.678539 0.578223 O\n0.496580 0.087151 0.943641 O\n0.503420 0.912849 0.056359 O\n0.905375 0.980647 0.763963 O\n0.094625 0.019353 0.236037 O\n0.905877 0.065396 0.562102 O\n0.094123 0.934604 0.437898 O\n0.663357 0.602305 0.805117 O\n0.336643 0.397695 0.194883 O\n0.652995 0.513984 0.003827 O\n0.347005 0.486016 0.996173 O\n0.885161 0.236420 0.351541 O\n0.114839 0.763580 0.648459 O\n0.623597 0.063410 0.308751 O\n0.376403 0.936590 0.691249 O\n0.778748 0.848047 0.216395 O\n0.221252 0.151953 0.783605 O\n0.787974 0.914264 0.985073 O\n0.212026 0.085736 0.014927 O\n0.489617 0.830820 0.832068 O\n0.510383 0.169180 0.167932 O\n0.648837 0.906940 0.574509 O\n0.351163 0.093060 0.425491 O\n0.703757 0.654975 0.264277 O\n0.296243 0.345025 0.735723 O\n0.697945 0.345421 0.222548 O\n0.302055 0.654579 0.777452 O\n0.786118 0.676353 0.574588 O\n0.213882 0.323647 0.425412 O\n",
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"elements": [
"K",
"V",
"H",
"Pt",
"O"
],
"chemical_system": "H-K-O-Pt-V",
"density": 2.805107613448955,
"density_atomic": 0.08323913189879531,
"volume": 1729.9555715583342,
"volume_molar": 7.23474719477121,
"formula_full": "K10 V18 H40 Pt2 O74",
"formula_reduced": "K5V9H20PtO37",
"formula_anonymous": "AB5C9D20E37",
"energy": -953.73519866,
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"updated_at": "2021-11-28T01:37:17.929000Z",
"spacegroup": 2
},
{
"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
"volume": 2014.9796220639332,
"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
"energy_per_atom": -8.1432127825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1104.31864068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.5954998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.8607284,
"band_gap": 0.7831000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.7003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
},
{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4768376489342254,
"density_atomic": 0.044406230269585484,
"volume": 3242.788210703574,
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"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"band_gap": 5.6478,
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"total_magnetization": 0.0003243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-1076134",
"created_at": "2022-09-04T14:42:17.254897Z",
"structure_string": "Sr12 Ca20 Ti12 Mn20 O80\n1.0\n-0.020394 -0.006026 11.052928\n11.300150 -0.001772 -0.020792\n-5.642310 15.568873 -5.524402\nSr Ca Ti Mn O\n12 20 12 20 80\ndirect\n0.305403 0.560837 0.613416 Sr\n0.809339 0.061472 0.609294 Sr\n0.812669 0.563220 0.612872 Sr\n0.191119 0.433798 0.384841 Sr\n0.195230 0.439086 0.890990 Sr\n0.696253 0.932777 0.383658 Sr\n0.061177 0.298954 0.610838 Sr\n0.058042 0.801912 0.613650 Sr\n0.557995 0.299134 0.612972 Sr\n0.442722 0.198509 0.886175 Sr\n0.946677 0.201308 0.385832 Sr\n0.949310 0.203819 0.890849 Sr\n0.302021 0.069385 0.112113 Ca\n0.301416 0.065870 0.607487 Ca\n0.301366 0.564877 0.114674 Ca\n0.802786 0.067237 0.107745 Ca\n0.805638 0.567933 0.112417 Ca\n0.188331 0.933473 0.386875 Ca\n0.196195 0.935087 0.893725 Ca\n0.699994 0.433542 0.388162 Ca\n0.696010 0.438358 0.891245 Ca\n0.691614 0.932953 0.888468 Ca\n0.056760 0.292856 0.109938 Ca\n0.049787 0.797168 0.112770 Ca\n0.550591 0.291893 0.110426 Ca\n0.557918 0.793689 0.109998 Ca\n0.557493 0.796073 0.610470 Ca\n0.444568 0.205664 0.387739 Ca\n0.444965 0.704547 0.387388 Ca\n0.444167 0.706676 0.891079 Ca\n0.940764 0.703004 0.387223 Ca\n0.944543 0.706560 0.894100 Ca\n0.002855 0.999541 0.999189 Ti\n0.004397 0.500318 0.004038 Ti\n0.503924 0.999373 0.002117 Ti\n0.499587 0.998029 0.497708 Ti\n0.504013 0.502598 0.002650 Ti\n0.502879 0.500255 0.496747 Ti\n0.255992 0.753070 0.007927 Ti\n0.253771 0.751232 0.498829 Ti\n0.749778 0.252351 0.999587 Ti\n0.751913 0.250824 0.497067 Ti\n0.754424 0.749506 0.000308 Ti\n0.753391 0.747051 0.496322 Ti\n0.004701 0.995930 0.496431 Mn\n0.001431 0.500407 0.496840 Mn\n0.257746 0.249634 0.003167 Mn\n0.253934 0.246939 0.498393 Mn\n0.109618 0.092078 0.246821 Mn\n0.114365 0.092885 0.755260 Mn\n0.108789 0.596963 0.248728 Mn\n0.113760 0.604679 0.757108 Mn\n0.602630 0.097044 0.246676 Mn\n0.606440 0.093950 0.748365 Mn\n0.607035 0.590002 0.247319 Mn\n0.612574 0.603576 0.753096 Mn\n0.358867 0.403959 0.248370 Mn\n0.368759 0.407331 0.753307 Mn\n0.357025 0.904966 0.250588 Mn\n0.367535 0.902713 0.750490 Mn\n0.851256 0.403091 0.244247 Mn\n0.859699 0.410143 0.753823 Mn\n0.858974 0.903815 0.244656 Mn\n0.856747 0.900280 0.751048 Mn\n0.126730 0.114325 0.489508 O\n0.124863 0.113023 0.990780 O\n0.122644 0.625669 0.488315 O\n0.126260 0.626632 0.989630 O\n0.622422 0.121934 0.485065 O\n0.629078 0.120327 0.988080 O\n0.623042 0.615952 0.482919 O\n0.627306 0.621357 0.985495 O\n0.135873 0.389189 0.019765 O\n0.126054 0.381908 0.504280 O\n0.142856 0.880633 0.017427 O\n0.137796 0.881424 0.509432 O\n0.641389 0.381071 0.017514 O\n0.634830 0.377936 0.507985 O\n0.642905 0.879606 0.017108 O\n0.633125 0.870268 0.507676 O\n0.374932 0.106434 0.483172 O\n0.376927 0.106835 0.986192 O\n0.376895 0.619807 0.485031 O\n0.380484 0.620985 0.989029 O\n0.877002 0.116004 0.489981 O\n0.875413 0.115675 0.991093 O\n0.872910 0.616538 0.486884 O\n0.874589 0.616718 0.985840 O\n0.392306 0.391165 0.017195 O\n0.385140 0.381302 0.506267 O\n0.391464 0.882450 0.015209 O\n0.388640 0.881846 0.513794 O\n0.888407 0.387762 0.017926 O\n0.881067 0.380290 0.505834 O\n0.893528 0.885101 0.017907 O\n0.884939 0.875706 0.506813 O\n0.084011 0.092717 0.131335 O\n0.084103 0.083034 0.640418 O\n0.078650 0.602856 0.127810 O\n0.074960 0.591708 0.641726 O\n0.583422 0.095925 0.125139 O\n0.580497 0.084886 0.624424 O\n0.588705 0.597130 0.127028 O\n0.574872 0.591333 0.624929 O\n0.450565 0.405181 0.370538 O\n0.458544 0.411320 0.876952 O\n0.450168 0.901852 0.371553 O\n0.463314 0.906353 0.875320 O\n0.933095 0.412237 0.357562 O\n0.952409 0.413889 0.876882 O\n0.948412 0.897688 0.362890 O\n0.954065 0.905564 0.876224 O\n0.334160 0.280918 0.127047 O\n0.324137 0.288437 0.628112 O\n0.334196 0.780283 0.128113 O\n0.329045 0.786971 0.625300 O\n0.828696 0.286984 0.128648 O\n0.823459 0.296693 0.627254 O\n0.834622 0.777365 0.125281 O\n0.822713 0.790312 0.625775 O\n0.191861 0.197868 0.365008 O\n0.193313 0.208821 0.873206 O\n0.204547 0.715564 0.372532 O\n0.204983 0.715822 0.874307 O\n0.696163 0.213059 0.371355 O\n0.700137 0.219272 0.875724 O\n0.703292 0.705574 0.369850 O\n0.711586 0.724276 0.876590 O\n0.414304 0.079219 0.248540 O\n0.417011 0.074216 0.742103 O\n0.419673 0.578282 0.248753 O\n0.430218 0.583260 0.759169 O\n0.925676 0.072128 0.239186 O\n0.934584 0.069737 0.751452 O\n0.919749 0.568435 0.248220 O\n0.936508 0.585907 0.761543 O\n0.168066 0.421138 0.240504 O\n0.184566 0.443318 0.752874 O\n0.168314 0.923291 0.248381 O\n0.186292 0.934762 0.761779 O\n0.669682 0.413110 0.246018 O\n0.676016 0.432306 0.758632 O\n0.671613 0.925510 0.240242 O\n0.669537 0.921410 0.751974 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.105207280876245,
"density_atomic": 0.07407201432877786,
"volume": 1944.054057458706,
"volume_molar": 8.130116096573232,
"formula_full": "Sr12 Ca20 Ti12 Mn20 O80",
"formula_reduced": "Sr3Ca5Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1160.42559813,
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"formation_energy": null,
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"energy_uncorrected": -1072.10559813,
"band_gap": 0.0075000000000002,
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"updated_at": "2021-11-28T01:35:44.742000Z",
"spacegroup": 1
}
]
}