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{
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{
"id": "mp-707875",
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"structure_string": "Mn9 Al2 Si8 H8 O32\n1.0\n7.738357 0.000000 0.000000\n-0.596107 8.423209 0.000000\n-2.630869 -2.715716 9.797009\nMn Al Si H O\n9 2 8 8 32\ndirect\n0.500000 0.000000 0.500000 Mn\n0.639204 0.390543 0.569898 Mn\n0.360796 0.609457 0.430102 Mn\n0.920023 0.162806 0.701534 Mn\n0.079977 0.837194 0.298466 Mn\n0.948729 0.430966 0.227394 Mn\n0.051271 0.569034 0.772606 Mn\n0.622852 0.163893 0.057330 Mn\n0.377148 0.836107 0.942670 Mn\n0.767692 0.779769 0.631567 Al\n0.232308 0.220231 0.368433 Al\n0.185893 0.884847 0.642042 Si\n0.814107 0.115153 0.357958 Si\n0.706281 0.431277 0.896758 Si\n0.293719 0.568723 0.103242 Si\n0.321141 0.255489 0.700487 Si\n0.678859 0.744511 0.299513 Si\n0.800320 0.809771 0.951170 Si\n0.199680 0.190229 0.048830 Si\n0.637435 0.986260 0.769742 H\n0.362565 0.013740 0.230258 H\n0.481143 0.672304 0.693740 H\n0.518857 0.327696 0.306260 H\n0.999494 0.014657 0.124563 H\n0.000506 0.985343 0.875437 H\n0.889680 0.576414 0.490259 H\n0.110320 0.423586 0.509741 H\n0.252087 0.833754 0.501352 O\n0.747913 0.166246 0.498648 O\n0.971381 0.905182 0.615939 O\n0.028619 0.094818 0.384061 O\n0.379627 0.232626 0.556365 O\n0.620373 0.767374 0.443635 O\n0.136943 0.336790 0.695422 O\n0.863057 0.663210 0.304578 O\n0.243391 0.756795 0.735920 O\n0.756609 0.243205 0.264080 O\n0.813411 0.394552 0.778038 O\n0.186589 0.605448 0.221962 O\n0.774718 0.347180 0.020848 O\n0.225282 0.652820 0.979152 O\n0.490396 0.366967 0.824217 O\n0.509604 0.633033 0.175783 O\n0.300387 0.071433 0.728960 O\n0.699613 0.928567 0.271040 O\n0.638021 0.925138 0.940893 O\n0.361979 0.074862 0.059107 O\n0.723753 0.631148 0.962628 O\n0.276247 0.368852 0.037372 O\n0.885916 0.790024 0.820996 O\n0.114084 0.209976 0.179004 O\n0.677380 0.981717 0.687358 O\n0.322620 0.018283 0.312642 O\n0.555772 0.637065 0.632020 O\n0.444228 0.362935 0.367980 O\n0.962130 0.892084 0.095961 O\n0.037870 0.107916 0.904039 O\n0.855819 0.577120 0.574275 O\n0.144181 0.422880 0.425725 O\n",
"nsites": 59,
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"elements": [
"Mn",
"Al",
"Si",
"H",
"O"
],
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"density": 3.36258070373643,
"density_atomic": 0.09239153156085958,
"volume": 638.5866648518094,
"volume_molar": 6.518065734231424,
"formula_full": "Mn9 Al2 Si8 H8 O32",
"formula_reduced": "Mn9Al2Si8(HO4)8",
"formula_anonymous": "A2B8C8D9E32",
"energy": -467.56291088,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.910000Z",
"spacegroup": 2
},
{
"id": "mp-19189",
"created_at": "2022-09-04T14:42:40.507007Z",
"structure_string": "K4 Co2 Se4 O12\n1.0\n-3.050464 4.695797 0.000295\n-0.036099 0.084850 7.078009\n7.226745 4.752060 2.644070\nK Co Se O\n4 2 4 12\ndirect\n0.999798 0.610927 0.805361 K\n0.499798 0.110930 0.305359 K\n0.000202 0.389074 0.194639 K\n0.500202 0.889071 0.694641 K\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.999522 0.262619 0.631540 Se\n0.499529 0.762612 0.131534 Se\n0.000478 0.737381 0.368460 Se\n0.500471 0.237388 0.868466 Se\n0.244251 0.731282 0.487704 O\n0.744257 0.231282 0.987703 O\n0.755750 0.268719 0.512296 O\n0.255743 0.768719 0.012297 O\n0.241420 0.265849 0.511320 O\n0.741407 0.765843 0.011324 O\n0.758580 0.734151 0.488680 O\n0.258593 0.234157 0.988675 O\n0.000787 0.976622 0.245694 O\n0.500787 0.476617 0.745705 O\n0.999213 0.023379 0.754307 O\n0.499213 0.523383 0.254296 O\n",
"nsites": 22,
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"elements": [
"K",
"Co",
"Se",
"O"
],
"chemical_system": "Co-K-O-Se",
"density": 3.791136117091015,
"density_atomic": 0.06422215891875621,
"volume": 342.56089129347,
"volume_molar": 9.377045028365158,
"formula_full": "K4 Co2 Se4 O12",
"formula_reduced": "K2Co(SeO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -127.52055382,
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"updated_at": "2021-11-28T01:35:54.511000Z",
"spacegroup": 166
},
{
"id": "mp-1201532",
"created_at": "2022-09-04T14:42:40.599396Z",
"structure_string": "Eu12 Mg20 Ge20\n1.0\n4.528042 0.000000 0.000000\n0.000000 14.536226 0.000000\n0.000000 0.000000 18.432766\nEu Mg Ge\n12 20 20\ndirect\n0.250000 0.412263 0.653637 Eu\n0.250000 0.912263 0.846363 Eu\n0.750000 0.587737 0.346363 Eu\n0.750000 0.087737 0.153637 Eu\n0.250000 0.208408 0.487361 Eu\n0.250000 0.708408 0.012639 Eu\n0.750000 0.791592 0.512639 Eu\n0.750000 0.291592 0.987361 Eu\n0.250000 0.135814 0.692006 Eu\n0.250000 0.635814 0.807994 Eu\n0.750000 0.864186 0.307994 Eu\n0.750000 0.364186 0.192006 Eu\n0.250000 0.447099 0.456518 Mg\n0.250000 0.947099 0.043482 Mg\n0.750000 0.552901 0.543482 Mg\n0.750000 0.052901 0.956518 Mg\n0.250000 0.164587 0.871060 Mg\n0.250000 0.664587 0.628940 Mg\n0.750000 0.835413 0.128940 Mg\n0.750000 0.335413 0.371060 Mg\n0.250000 0.976881 0.561510 Mg\n0.250000 0.476881 0.938490 Mg\n0.750000 0.023119 0.438490 Mg\n0.750000 0.523119 0.061510 Mg\n0.250000 0.037060 0.310559 Mg\n0.250000 0.537060 0.189441 Mg\n0.750000 0.962940 0.689441 Mg\n0.750000 0.462940 0.810559 Mg\n0.250000 0.234042 0.274110 Mg\n0.250000 0.734042 0.225890 Mg\n0.750000 0.765958 0.725890 Mg\n0.750000 0.265958 0.774110 Mg\n0.250000 0.132014 0.016077 Ge\n0.250000 0.632014 0.483923 Ge\n0.750000 0.867986 0.983923 Ge\n0.750000 0.367986 0.516077 Ge\n0.250000 0.350313 0.825684 Ge\n0.250000 0.850313 0.674316 Ge\n0.750000 0.649687 0.174316 Ge\n0.750000 0.149687 0.325684 Ge\n0.250000 0.743623 0.378865 Ge\n0.250000 0.243623 0.121135 Ge\n0.750000 0.256377 0.621135 Ge\n0.750000 0.756377 0.878865 Ge\n0.250000 0.421447 0.309448 Ge\n0.250000 0.921447 0.190552 Ge\n0.750000 0.578553 0.690552 Ge\n0.750000 0.078553 0.809448 Ge\n0.250000 0.912966 0.424661 Ge\n0.250000 0.412966 0.075339 Ge\n0.750000 0.087034 0.575339 Ge\n0.750000 0.587034 0.924661 Ge\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Ge"
],
"chemical_system": "Eu-Ge-Mg",
"density": 5.149550121134988,
"density_atomic": 0.042859857304436165,
"volume": 1213.2564891814932,
"volume_molar": 14.050771838143017,
"formula_full": "Eu12 Mg20 Ge20",
"formula_reduced": "Eu3(MgGe)5",
"formula_anonymous": "A3B5C5",
"energy": -274.19686428,
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"updated_at": "2021-11-28T01:36:03.052000Z",
"spacegroup": 62
},
{
"id": "mp-761898",
"created_at": "2022-09-04T14:42:40.717930Z",
"structure_string": "Sb12 H72 C24 N4\n1.0\n6.837862 0.000000 0.000000\n0.000000 12.407180 0.000000\n0.000000 3.338602 16.997136\nSb H C N\n12 72 24 4\ndirect\n0.382561 0.854734 0.743270 Sb\n0.297792 0.754623 0.949640 Sb\n0.117439 0.854734 0.243270 Sb\n0.202208 0.754623 0.449640 Sb\n0.189281 0.582436 0.809985 Sb\n0.310719 0.582436 0.309985 Sb\n0.689281 0.417564 0.690015 Sb\n0.810719 0.417564 0.190015 Sb\n0.797792 0.245377 0.550360 Sb\n0.882561 0.145266 0.756730 Sb\n0.702208 0.245377 0.050360 Sb\n0.617439 0.145266 0.256730 Sb\n0.197540 0.960266 0.976336 H\n0.215835 0.965548 0.872520 H\n0.001735 0.908317 0.925213 H\n0.607060 0.867632 0.998124 H\n0.626435 0.873158 0.893994 H\n0.302460 0.960266 0.476336 H\n0.009935 0.902840 0.686473 H\n0.284165 0.965548 0.372520 H\n0.168508 0.890825 0.606283 H\n0.498265 0.908317 0.425213 H\n0.699224 0.751540 0.962035 H\n0.892940 0.867632 0.498124 H\n0.873565 0.873158 0.393994 H\n0.567856 0.797212 0.616004 H\n0.080095 0.769206 0.669790 H\n0.490065 0.902840 0.186473 H\n0.701185 0.740532 0.703575 H\n0.331492 0.890825 0.106283 H\n0.800776 0.751540 0.462035 H\n0.479280 0.675981 0.679929 H\n0.946784 0.603458 0.932731 H\n0.806169 0.625398 0.843412 H\n0.932144 0.797212 0.116004 H\n0.419905 0.769206 0.169790 H\n0.798815 0.740532 0.203575 H\n0.773117 0.608344 0.586067 H\n0.353666 0.506056 0.955083 H\n0.866968 0.488760 0.892103 H\n0.020720 0.675981 0.179929 H\n0.553216 0.603458 0.432731 H\n0.693831 0.625398 0.343412 H\n0.997706 0.540318 0.619086 H\n0.497706 0.459682 0.880914 H\n0.366968 0.511240 0.607897 H\n0.853666 0.493944 0.544917 H\n0.273117 0.391656 0.913933 H\n0.726883 0.608344 0.086067 H\n0.146334 0.506056 0.455083 H\n0.633032 0.488760 0.392103 H\n0.502294 0.540318 0.119086 H\n0.002294 0.459682 0.380914 H\n0.306169 0.374602 0.656588 H\n0.446784 0.396542 0.567269 H\n0.979280 0.324019 0.820071 H\n0.133032 0.511240 0.107897 H\n0.646334 0.493944 0.044917 H\n0.226883 0.391656 0.413933 H\n0.201185 0.259468 0.796425 H\n0.580095 0.230794 0.830210 H\n0.067856 0.202788 0.883996 H\n0.193831 0.374602 0.156588 H\n0.053216 0.396542 0.067269 H\n0.520720 0.324019 0.320071 H\n0.199224 0.248460 0.537965 H\n0.668508 0.109175 0.893717 H\n0.298815 0.259468 0.296425 H\n0.509935 0.097160 0.813527 H\n0.919905 0.230794 0.330210 H\n0.432144 0.202788 0.383996 H\n0.126435 0.126842 0.606006 H\n0.107060 0.132368 0.501876 H\n0.300776 0.248460 0.037965 H\n0.501735 0.091683 0.574787 H\n0.831492 0.109175 0.393717 H\n0.715835 0.034452 0.627480 H\n0.990065 0.097160 0.313527 H\n0.697540 0.039734 0.523664 H\n0.373565 0.126842 0.106006 H\n0.392940 0.132368 0.001876 H\n0.998265 0.091683 0.074787 H\n0.784165 0.034452 0.127480 H\n0.802460 0.039734 0.023664 H\n0.161106 0.917598 0.928184 C\n0.595220 0.820079 0.950987 C\n0.338894 0.917598 0.428184 C\n0.127623 0.854404 0.667027 C\n0.904780 0.820079 0.450987 C\n0.554727 0.754386 0.677518 C\n0.372377 0.854404 0.167027 C\n0.918418 0.574180 0.877978 C\n0.945273 0.754386 0.177518 C\n0.348694 0.471030 0.901590 C\n0.848694 0.528970 0.598410 C\n0.581582 0.574180 0.377978 C\n0.418418 0.425820 0.622022 C\n0.151306 0.471030 0.401590 C\n0.651306 0.528970 0.098410 C\n0.054727 0.245614 0.822482 C\n0.081582 0.425820 0.122022 C\n0.627623 0.145596 0.832973 C\n0.445273 0.245614 0.322482 C\n0.095220 0.179921 0.549013 C\n0.872377 0.145596 0.332973 C\n0.661106 0.082402 0.571816 C\n0.404780 0.179921 0.049013 C\n0.838894 0.082402 0.071816 C\n0.295489 0.729608 0.834413 N\n0.204511 0.729608 0.334413 N\n0.795489 0.270392 0.665587 N\n0.704511 0.270392 0.165587 N\n",
"nsites": 112,
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"elements": [
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"H",
"C",
"N"
],
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"volume": 1442.0129613292852,
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"formula_full": "Sb12 H72 C24 N4",
"formula_reduced": "Sb3H18C6N",
"formula_anonymous": "AB3C6D18",
"energy": -554.9355273499999,
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"updated_at": "2021-11-28T01:35:54.569000Z",
"spacegroup": 14
},
{
"id": "mp-1103826",
"created_at": "2022-09-04T14:42:40.759668Z",
"structure_string": "Ta7 Fe6\n1.0\n-2.469330 -4.277004 0.000000\n-4.938659 0.000000 0.000000\n-2.469330 -1.425668 -9.017843\nTa Fe\n7 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.833126 0.833126 0.500621 Ta\n0.166874 0.166874 0.499379 Ta\n0.652414 0.652414 0.042759 Ta\n0.347586 0.347586 0.957241 Ta\n0.549093 0.549093 0.352721 Ta\n0.450907 0.450907 0.647279 Ta\n0.908128 0.908128 0.765777 Fe\n0.417966 0.908128 0.765777 Fe\n0.908128 0.417966 0.765777 Fe\n0.091872 0.091872 0.234223 Fe\n0.582034 0.091872 0.234223 Fe\n0.091872 0.582034 0.234223 Fe\n",
"nsites": 13,
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"elements": [
"Ta",
"Fe"
],
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"density": 13.963050389678232,
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"volume": 190.4808703777867,
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"formula_full": "Ta7 Fe6",
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"formula_anonymous": "A6B7",
"energy": -136.19927707,
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"updated_at": "2021-11-28T01:35:54.168000Z",
"spacegroup": 166
},
{
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"structure_string": "Mn4 H8 Se4 O20\n1.0\n3.156282 4.223879 -1.663026\n-6.314814 8.448432 3.323301\n6.448668 -0.001697 4.814240\nMn H Se O\n4 8 4 20\ndirect\n0.999440 0.000165 0.500082 Mn\n0.500008 0.750023 0.000130 Mn\n0.999530 0.500109 0.500330 Mn\n0.500211 0.249804 0.999950 Mn\n0.630022 0.478861 0.790571 H\n0.630207 0.978854 0.790416 H\n0.457714 0.565043 0.709524 H\n0.457628 0.064999 0.709504 H\n0.369851 0.521039 0.209619 H\n0.370041 0.021122 0.209538 H\n0.542267 0.435018 0.290652 H\n0.542160 0.934978 0.290631 H\n0.083480 0.791870 0.749982 Se\n0.083483 0.291750 0.749989 Se\n0.916668 0.208286 0.249938 Se\n0.916602 0.708128 0.249853 Se\n0.613474 0.556725 0.750051 O\n0.613468 0.056747 0.749954 O\n0.386453 0.443234 0.250236 O\n0.386497 0.943269 0.250031 O\n0.210225 0.840831 0.914034 O\n0.210230 0.340764 0.914059 O\n0.181456 0.355106 0.585972 O\n0.181485 0.855206 0.585990 O\n0.790154 0.159282 0.085761 O\n0.789856 0.659176 0.085799 O\n0.818697 0.644768 0.413853 O\n0.818651 0.144842 0.413846 O\n0.180387 0.627223 0.659750 O\n0.180411 0.127101 0.659749 O\n0.754286 0.840241 0.840069 O\n0.754259 0.340198 0.840074 O\n0.819506 0.372889 0.340228 O\n0.819605 0.872760 0.340185 O\n0.245802 0.159835 0.159872 O\n0.245785 0.659752 0.159779 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Se",
"density": 3.274906535971129,
"density_atomic": 0.08220868549402889,
"volume": 437.9099335266078,
"volume_molar": 7.325431277498543,
"formula_full": "Mn4 H8 Se4 O20",
"formula_reduced": "MnH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -229.23800827,
"energy_per_atom": -6.367722451944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.82600827,
"band_gap": 1.9027,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.287000Z",
"spacegroup": 15
},
{
"id": "mp-1200167",
"created_at": "2022-09-04T14:42:40.609919Z",
"structure_string": "Y22 In12 Ge8\n1.0\n-5.792574 5.792574 8.210778\n5.792574 -5.792574 8.210778\n5.792574 5.792574 -8.210778\nY In Ge\n22 12 8\ndirect\n0.685847 0.934524 0.248677 Y\n0.685847 0.437171 0.751323 Y\n0.934524 0.685847 0.248677 Y\n0.437171 0.685847 0.751323 Y\n0.314153 0.065476 0.751323 Y\n0.314153 0.562829 0.248677 Y\n0.065476 0.314153 0.751323 Y\n0.562829 0.314153 0.248677 Y\n0.898140 0.243716 0.345576 Y\n0.898140 0.552564 0.654424 Y\n0.243716 0.898140 0.345576 Y\n0.552564 0.898140 0.654424 Y\n0.101860 0.756284 0.654424 Y\n0.101860 0.447436 0.345576 Y\n0.756284 0.101860 0.654424 Y\n0.447436 0.101860 0.345576 Y\n0.330886 0.330886 0.661772 Y\n0.669114 0.669114 0.338228 Y\n0.330886 0.669114 0.000000 Y\n0.669114 0.330886 0.000000 Y\n0.834978 0.834978 0.000000 Y\n0.165022 0.165022 0.000000 Y\n0.035477 0.035477 0.412742 In\n0.622735 0.622735 0.587258 In\n0.035477 0.622735 0.000000 In\n0.622735 0.035477 0.000000 In\n0.964523 0.964523 0.587258 In\n0.377265 0.377265 0.412742 In\n0.964523 0.377265 0.000000 In\n0.377265 0.964523 0.000000 In\n0.128874 0.128874 0.257748 In\n0.871126 0.871126 0.742252 In\n0.128874 0.871126 0.000000 In\n0.871126 0.128874 0.000000 In\n0.152510 0.500000 0.652510 Ge\n0.847490 0.500000 0.347490 Ge\n0.500000 0.847490 0.347490 Ge\n0.500000 0.152510 0.652510 Ge\n0.613601 0.613601 0.000000 Ge\n0.386399 0.386399 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"In",
"Ge"
],
"chemical_system": "Ge-In-Y",
"density": 5.89899967344438,
"density_atomic": 0.038112005973948745,
"volume": 1102.0149406123853,
"volume_molar": 15.801164504740058,
"formula_full": "Y22 In12 Ge8",
"formula_reduced": "Y11(In3Ge2)2",
"formula_anonymous": "A4B6C11",
"energy": -241.28288178,
"energy_per_atom": -5.744830518571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.28288178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.789000Z",
"spacegroup": 139
}
]
}