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{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 H\n0.344793 0.759539 0.340276 H\n0.862172 0.604553 0.702107 C\n0.137828 0.395447 0.297893 C\n0.590831 0.496381 0.657841 C\n0.409169 0.503619 0.342159 C\n0.796126 0.559416 0.014988 C\n0.203874 0.440584 0.985012 C\n0.610276 0.653331 0.028778 C\n0.389724 0.346669 0.971222 C\n0.882847 0.893032 0.027639 C\n0.117153 0.106968 0.972361 C\n0.669189 0.881236 0.891530 C\n0.330811 0.118764 0.108470 C\n0.921904 0.153073 0.524738 C\n0.078096 0.846927 0.475262 C\n0.660688 0.139632 0.525369 C\n0.339312 0.860368 0.474631 C\n0.878740 0.664835 0.795299 N\n0.121260 0.335165 0.204701 N\n0.976033 0.621051 0.663972 N\n0.023967 0.378949 0.336028 N\n0.725696 0.522646 0.637914 N\n0.274304 0.477354 0.362086 N\n0.578510 0.549732 0.744818 N\n0.421490 0.450268 0.255182 N\n0.472336 0.411994 0.583988 N\n0.527664 0.588006 0.416012 N\n0.787853 0.557701 0.923681 N\n0.212147 0.442299 0.076319 N\n0.863833 0.498853 0.058781 N\n0.136167 0.501147 0.941219 N\n0.734744 0.627051 0.072050 N\n0.265256 0.372949 0.927950 N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
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"is_stable": null,
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"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
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"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-1217882",
"created_at": "2022-09-04T14:41:20.109980Z",
"structure_string": "V1 Si3 Bi61 O100\n1.0\n-0.000000 10.317345 -10.317345\n10.317345 10.317345 -0.000000\n15.468889 -5.151543 -5.151543\nV Si Bi O\n1 3 61 100\ndirect\n0.599911 0.800177 0.799734 V\n0.200310 0.599380 0.600930 Si\n0.399949 0.200101 0.199848 Si\n0.799883 0.400235 0.399648 Si\n0.999920 0.000159 0.999761 Bi\n0.003063 0.490414 0.349040 Bi\n0.203451 0.090129 0.947765 Bi\n0.401737 0.690477 0.550519 Bi\n0.600534 0.290327 0.151096 Bi\n0.803460 0.893139 0.748663 Bi\n0.825655 0.687586 0.993634 Bi\n0.020711 0.291063 0.590196 Bi\n0.221866 0.885782 0.195445 Bi\n0.421100 0.489329 0.792018 Bi\n0.622337 0.090518 0.389208 Bi\n0.384580 0.424080 0.263033 Bi\n0.584319 0.025952 0.864243 Bi\n0.785919 0.621211 0.462204 Bi\n0.980590 0.227109 0.061623 Bi\n0.184162 0.824145 0.661814 Bi\n0.389729 0.720076 0.864243 Bi\n0.592870 0.323715 0.462204 Bi\n0.792302 0.918966 0.061623 Bi\n0.991693 0.522348 0.661814 Bi\n0.191340 0.121547 0.263033 Bi\n0.109139 0.449439 0.151096 Bi\n0.303401 0.054797 0.748663 Bi\n0.506523 0.654023 0.349040 Bi\n0.706421 0.255686 0.947765 Bi\n0.907786 0.851218 0.550519 Bi\n0.089570 0.629082 0.792018 Bi\n0.287145 0.233129 0.389208 Bi\n0.486758 0.832021 0.993634 Bi\n0.688225 0.430516 0.590196 Bi\n0.892352 0.026421 0.195445 Bi\n0.325578 0.488146 0.996943 Bi\n0.524753 0.094368 0.591268 Bi\n0.724789 0.690190 0.196592 Bi\n0.924408 0.293432 0.796907 Bi\n0.125621 0.889464 0.397687 Bi\n0.585021 0.528197 0.196592 Bi\n0.782160 0.127501 0.796907 Bi\n0.984915 0.727934 0.397687 Bi\n0.186276 0.328634 0.996943 Bi\n0.380880 0.933485 0.591268 Bi\n0.287151 0.587228 0.397687 Bi\n0.485089 0.189333 0.996943 Bi\n0.685636 0.789612 0.591268 Bi\n0.886782 0.388429 0.196592 Bi\n0.090339 0.985252 0.796907 Bi\n0.081227 0.696907 0.195445 Bi\n0.281347 0.297552 0.792018 Bi\n0.479725 0.897938 0.389208 Bi\n0.681221 0.493124 0.993634 Bi\n0.881259 0.098029 0.590196 Bi\n0.288732 0.730679 0.061623 Bi\n0.485959 0.329878 0.661814 Bi\n0.687113 0.928307 0.263033 Bi\n0.890195 0.525486 0.864243 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O\n0.437369 0.125263 0.312106 O\n0.050384 0.899231 0.151153 O\n0.898797 0.202430 0.949163 O\n0.521465 0.957063 0.760364 O\n0.125556 0.749058 0.563782 O\n0.725554 0.549928 0.362401 O\n0.324388 0.349863 0.162209 O\n",
"nsites": 165,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-O-Si-V",
"density": 8.76642039265193,
"density_atomic": 0.0601451118205178,
"volume": 2743.365088294876,
"volume_molar": 10.012685283503982,
"formula_full": "V1 Si3 Bi61 O100",
"formula_reduced": "VSi3Bi61O100",
"formula_anonymous": "AB3C61D100",
"energy": -1044.87435083,
"energy_per_atom": -6.33257182321212,
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"energy_uncorrected": -974.47435083,
"band_gap": 1.998,
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"total_magnetization": 0.0035166,
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"updated_at": "2021-11-28T01:35:08.186000Z",
"spacegroup": 146
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
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"nsites": 164,
"nelements": 3,
"elements": [
"La",
"N",
"O"
],
"chemical_system": "La-N-O",
"density": 2.303494332241249,
"density_atomic": 0.06478719190634871,
"volume": 2531.3645363278833,
"volume_molar": 9.29526436136503,
"formula_full": "La8 N48 O108",
"formula_reduced": "La2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1089.64622689,
"energy_per_atom": -6.644184310304878,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1015.45022689,
"band_gap": 0.0090999999999998,
"is_gap_direct": false,
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"total_magnetization": 24.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.614000Z",
"spacegroup": 213
},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Pr",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
"energy_per_atom": -6.158340808963414,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
}
]
}