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{
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"results": [
{
"id": "mp-624355",
"created_at": "2022-09-04T14:48:01.468165Z",
"structure_string": "Ce28 Si22 Ni12\n1.0\n4.145322 0.000079 0.000124\n-2.072621 15.473640 -6.695619\n0.000589 -0.032578 20.968341\nCe Si Ni\n28 22 12\ndirect\n0.285961 0.577515 0.575477 Ce\n0.714368 0.427469 0.624895 Ce\n0.288313 0.575550 0.976517 Ce\n0.896105 0.789674 0.221352 Ce\n0.891694 0.783793 0.038106 Ce\n0.504992 0.007526 0.680974 Ce\n0.291898 0.581954 0.176122 Ce\n0.107089 0.216589 0.962027 Ce\n0.385081 0.768832 0.352589 Ce\n0.495918 0.991947 0.318588 Ce\n0.286337 0.577313 0.771864 Ce\n0.606890 0.216135 0.283767 Ce\n0.887204 0.771919 0.851022 Ce\n0.606796 0.219385 0.461821 Ce\n0.707395 0.422903 0.227876 Ce\n0.115084 0.228973 0.149767 Ce\n0.615823 0.231417 0.646866 Ce\n0.393251 0.783429 0.716261 Ce\n0.710115 0.417363 0.822983 Ce\n0.501218 0.000228 0.499704 Ce\n0.997847 0.992058 0.817342 Ce\n0.390031 0.780330 0.537340 Ce\n0.006040 0.008185 0.182610 Ce\n0.709828 0.425546 0.024039 Ce\n0.106171 0.210342 0.778121 Ce\n0.709203 0.421547 0.424042 Ce\n0.283996 0.572484 0.373583 Ce\n0.002198 0.000515 0.000337 Ce\n0.567780 0.134052 0.840791 Si\n0.184505 0.373017 0.507598 Si\n0.576382 0.152003 0.037219 Si\n0.809320 0.626038 0.491442 Si\n0.926524 0.850330 0.464805 Si\n0.073400 0.150118 0.534796 Si\n0.044610 0.088919 0.621966 Si\n0.546611 0.088348 0.123990 Si\n0.816347 0.637699 0.693865 Si\n0.425038 0.848607 0.963246 Si\n0.458471 0.912489 0.876577 Si\n0.808692 0.618152 0.890079 Si\n0.187444 0.373358 0.709232 Si\n0.186171 0.371117 0.909818 Si\n0.433986 0.866480 0.158705 Si\n0.955788 0.910958 0.377358 Si\n0.185660 0.381925 0.109811 Si\n0.935006 0.865659 0.657535 Si\n0.063632 0.133268 0.341939 Si\n0.816720 0.629458 0.090360 Si\n0.179074 0.362112 0.306160 Si\n0.813720 0.627489 0.289466 Si\n0.856492 0.710010 0.614204 Ni\n0.347968 0.695911 0.914686 Ni\n0.970149 0.937370 0.580808 Ni\n0.470234 0.935926 0.080032 Ni\n0.646976 0.304733 0.085852 Ni\n0.034147 0.062404 0.419010 Ni\n0.646472 0.290220 0.885840 Ni\n0.357901 0.710815 0.114825 Ni\n0.533199 0.065244 0.920024 Ni\n0.143367 0.288204 0.385167 Ni\n0.154136 0.301588 0.583766 Ni\n0.848061 0.698556 0.415634 Ni\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 6.480491743411554,
"density_atomic": 0.04612833919700063,
"volume": 1344.0761379943933,
"volume_molar": 13.05518660509584,
"formula_full": "Ce28 Si22 Ni12",
"formula_reduced": "Ce14Si11Ni6",
"formula_anonymous": "A6B11C14",
"energy": -395.49064818,
"energy_per_atom": -6.378881422258065,
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"energy_uncorrected": -397.05264818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8965615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.635000Z",
"spacegroup": 12
},
{
"id": "mp-1199257",
"created_at": "2022-09-04T14:40:17.754374Z",
"structure_string": "Rb12 B8 P12 H8 O52\n1.0\n7.969890 0.000000 0.000000\n0.000000 6.806548 0.000000\n-1.406892 0.000000 24.777277\nRb B P H O\n12 8 12 8 52\ndirect\n0.526124 0.797979 0.350698 Rb\n0.473876 0.297979 0.149302 Rb\n0.473876 0.202021 0.649302 Rb\n0.526124 0.702021 0.850698 Rb\n0.758478 0.789908 0.192246 Rb\n0.241522 0.289908 0.307754 Rb\n0.241522 0.210092 0.807754 Rb\n0.758478 0.710092 0.692246 Rb\n0.808581 0.762691 0.015848 Rb\n0.191419 0.262691 0.484152 Rb\n0.191419 0.237309 0.984152 Rb\n0.808581 0.737309 0.515848 Rb\n0.108276 0.613813 0.116843 B\n0.891724 0.113813 0.383157 B\n0.891724 0.386187 0.883157 B\n0.108276 0.886187 0.616843 B\n0.176033 0.958772 0.119033 B\n0.823967 0.458772 0.380967 B\n0.823967 0.041228 0.880967 B\n0.176033 0.541228 0.619033 B\n0.063441 0.751862 0.393161 P\n0.936559 0.251862 0.106839 P\n0.936559 0.248138 0.606839 P\n0.063441 0.748138 0.893161 P\n0.258084 0.749844 0.210039 P\n0.741916 0.249844 0.289961 P\n0.741916 0.250156 0.789961 P\n0.258084 0.750156 0.710039 P\n0.382514 0.731888 0.064690 P\n0.617486 0.231888 0.435310 P\n0.617486 0.268112 0.935310 P\n0.382514 0.768112 0.564690 P\n0.130816 0.763181 0.288641 H\n0.869184 0.263181 0.211359 H\n0.869184 0.236819 0.711359 H\n0.130816 0.736819 0.788641 H\n0.292898 0.757238 0.978891 H\n0.707102 0.257238 0.521109 H\n0.707102 0.242762 0.021109 H\n0.292898 0.742762 0.478891 H\n0.113075 0.806992 0.248500 O\n0.886925 0.306992 0.251500 O\n0.886925 0.193008 0.751500 O\n0.113075 0.693008 0.748500 O\n0.404677 0.726642 0.002263 O\n0.595323 0.226642 0.497737 O\n0.595323 0.273358 0.997737 O\n0.404677 0.773358 0.502263 O\n0.033399 0.981658 0.394525 O\n0.966601 0.481658 0.105475 O\n0.966601 0.018342 0.605475 O\n0.033399 0.518342 0.894525 O\n0.119327 0.163004 0.115605 O\n0.880673 0.663004 0.384395 O\n0.880673 0.836996 0.884395 O\n0.119327 0.336996 0.615605 O\n0.138913 0.688948 0.448247 O\n0.861087 0.188948 0.051753 O\n0.861087 0.311052 0.551753 O\n0.138913 0.811052 0.948247 O\n0.171102 0.702013 0.345994 O\n0.828898 0.202013 0.154006 O\n0.828898 0.297987 0.654006 O\n0.171102 0.797987 0.845994 O\n0.188455 0.575876 0.172780 O\n0.811545 0.075876 0.327220 O\n0.811545 0.424124 0.827220 O\n0.188455 0.924124 0.672780 O\n0.242813 0.574072 0.076792 O\n0.757187 0.074072 0.423208 O\n0.757187 0.425928 0.923208 O\n0.242813 0.925928 0.576792 O\n0.275038 0.935070 0.172968 O\n0.724962 0.435070 0.327032 O\n0.724962 0.064930 0.827032 O\n0.275038 0.564930 0.672968 O\n0.303894 0.939922 0.076324 O\n0.696106 0.439922 0.423676 O\n0.696106 0.060078 0.923676 O\n0.303894 0.560078 0.576324 O\n0.047554 0.812740 0.112273 O\n0.952446 0.312740 0.387727 O\n0.952446 0.187260 0.887727 O\n0.047554 0.687260 0.612273 O\n0.419112 0.691975 0.239958 O\n0.580888 0.191975 0.260042 O\n0.580888 0.308025 0.760042 O\n0.419112 0.808025 0.739958 O\n0.547100 0.692832 0.095416 O\n0.452900 0.192832 0.404584 O\n0.452900 0.307168 0.904584 O\n0.547100 0.807168 0.595416 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
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"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb",
"density": 2.8709034866767507,
"density_atomic": 0.06844709368572223,
"volume": 1344.1038186723013,
"volume_molar": 8.798241730541427,
"formula_full": "Rb12 B8 P12 H8 O52",
"formula_reduced": "Rb3B2P3H2O13",
"formula_anonymous": "A2B2C3D3E13",
"energy": -650.6324352700001,
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"energy_uncorrected": -614.90843527,
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"updated_at": "2021-11-28T01:35:03.870000Z",
"spacegroup": 14
},
{
"id": "mp-1096482",
"created_at": "2022-09-04T14:43:41.193541Z",
"structure_string": "Li1 La2 Ge1\n1.0\n-6.147011 6.197339 8.820842\n6.147011 -6.197339 8.820842\n6.147011 6.197339 -8.820842\nLi La Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.284776 0.000000 0.284776 La\n0.715224 0.000000 0.715224 La\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"La",
"Ge"
],
"chemical_system": "Ge-La-Li",
"density": 0.4415242624129279,
"density_atomic": 0.0029759163098358574,
"volume": 1344.12382054542,
"volume_molar": 202.36257115483747,
"formula_full": "Li1 La2 Ge1",
"formula_reduced": "LiLa2Ge",
"formula_anonymous": "ABC2",
"energy": -9.37433915,
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"updated_at": "2021-11-28T01:36:15.681000Z",
"spacegroup": 71
},
{
"id": "mp-1196158",
"created_at": "2022-09-04T14:44:19.821684Z",
"structure_string": "Cu4 P12 H64 C12 N4 O48\n1.0\n9.258935 0.000000 0.000000\n0.000000 16.334899 0.000000\n-3.642054 0.000000 8.887555\nCu P H C N O\n4 12 64 12 4 48\ndirect\n0.463579 0.290887 0.333682 Cu\n0.536421 0.790887 0.166318 Cu\n0.536421 0.709113 0.666318 Cu\n0.463579 0.209113 0.833682 Cu\n0.832148 0.208925 0.529051 P\n0.167852 0.708925 0.970949 P\n0.167852 0.791075 0.470949 P\n0.832148 0.291075 0.029051 P\n0.061022 0.464133 0.774213 P\n0.938978 0.964133 0.725787 P\n0.938978 0.535867 0.225787 P\n0.061022 0.035867 0.274213 P\n0.471592 0.376815 0.627518 P\n0.528408 0.876815 0.872482 P\n0.528408 0.623185 0.372482 P\n0.471592 0.123185 0.127518 P\n0.757953 0.202951 0.256465 H\n0.242047 0.702951 0.243535 H\n0.242047 0.797049 0.743535 H\n0.757953 0.297049 0.756465 H\n0.954716 0.172282 0.358460 H\n0.045284 0.672282 0.141540 H\n0.045284 0.827718 0.641540 H\n0.954716 0.327718 0.858460 H\n0.793507 0.428263 0.603642 H\n0.206493 0.928263 0.896358 H\n0.206493 0.571737 0.396358 H\n0.793507 0.071737 0.103642 H\n0.803529 0.523145 0.696609 H\n0.196471 0.023145 0.803391 H\n0.196471 0.476855 0.303391 H\n0.803529 0.976855 0.196609 H\n0.595798 0.502140 0.747897 H\n0.404202 0.002140 0.752103 H\n0.404202 0.497860 0.252103 H\n0.595798 0.997860 0.247897 H\n0.590523 0.426532 0.880431 H\n0.409477 0.926532 0.619569 H\n0.409477 0.573468 0.119569 H\n0.590523 0.073468 0.380431 H\n0.072347 0.596580 0.751162 H\n0.927653 0.096580 0.748838 H\n0.927653 0.403420 0.248838 H\n0.072347 0.903420 0.251162 H\n0.241851 0.412705 0.636271 H\n0.758149 0.912705 0.863729 H\n0.758149 0.587295 0.363729 H\n0.241851 0.087295 0.136271 H\n0.975378 0.325267 0.583876 H\n0.024622 0.825267 0.916124 H\n0.024622 0.674733 0.416124 H\n0.975378 0.174733 0.083876 H\n0.685712 0.379206 0.319164 H\n0.314288 0.879206 0.180836 H\n0.314288 0.620794 0.680836 H\n0.685712 0.120794 0.819164 H\n0.617940 0.332276 0.162258 H\n0.382060 0.832276 0.337742 H\n0.382060 0.667724 0.837742 H\n0.617940 0.167724 0.662258 H\n0.213113 0.392925 0.069144 H\n0.786887 0.892925 0.430856 H\n0.786887 0.607075 0.930856 H\n0.213113 0.107075 0.569144 H\n0.146451 0.334230 0.158857 H\n0.853549 0.834230 0.341143 H\n0.853549 0.665770 0.841143 H\n0.146451 0.165770 0.658857 H\n0.244954 0.185920 0.329070 H\n0.755046 0.685920 0.170930 H\n0.755046 0.814080 0.670930 H\n0.244954 0.314080 0.829070 H\n0.316728 0.223650 0.496277 H\n0.683272 0.723650 0.003723 H\n0.683272 0.776350 0.503723 H\n0.316728 0.276350 0.996277 H\n0.840813 0.455478 0.924436 H\n0.159187 0.955478 0.575564 H\n0.159187 0.544522 0.075564 H\n0.840813 0.044522 0.424436 H\n0.834407 0.166789 0.352350 C\n0.165593 0.666789 0.147650 C\n0.165593 0.833211 0.647650 C\n0.834407 0.333211 0.852350 C\n0.846429 0.459932 0.711714 C\n0.153571 0.959932 0.788286 C\n0.153571 0.540068 0.288286 C\n0.846429 0.040068 0.211714 C\n0.615647 0.437306 0.779034 C\n0.384353 0.937306 0.720966 C\n0.384353 0.562694 0.220966 C\n0.615647 0.062694 0.279034 C\n0.788265 0.421585 0.823077 N\n0.211735 0.921585 0.676923 N\n0.211735 0.578415 0.176923 N\n0.788265 0.078415 0.323077 N\n0.669197 0.203742 0.528263 O\n0.330803 0.703742 0.971737 O\n0.330803 0.796258 0.471737 O\n0.669197 0.296258 0.028263 O\n0.876113 0.301661 0.509778 O\n0.123887 0.801661 0.990222 O\n0.123887 0.698339 0.490222 O\n0.876113 0.198339 0.009778 O\n0.960968 0.168836 0.661867 O\n0.039032 0.668836 0.838133 O\n0.039032 0.831164 0.338133 O\n0.960968 0.331164 0.161867 O\n0.129702 0.469921 0.944718 O\n0.870298 0.969921 0.555282 O\n0.870298 0.530079 0.055282 O\n0.129702 0.030079 0.444718 O\n0.116543 0.390760 0.707123 O\n0.883457 0.890760 0.792877 O\n0.883457 0.609240 0.292877 O\n0.116543 0.109240 0.207123 O\n0.090296 0.544761 0.698020 O\n0.909704 0.044761 0.801980 O\n0.909704 0.455239 0.301980 O\n0.090296 0.955239 0.198020 O\n0.516966 0.376462 0.490573 O\n0.483034 0.876462 0.009427 O\n0.483034 0.623538 0.509427 O\n0.516966 0.123538 0.990573 O\n0.320002 0.430567 0.590951 O\n0.679998 0.930567 0.909049 O\n0.679998 0.569433 0.409049 O\n0.320002 0.069433 0.090951 O\n0.451143 0.206894 0.184902 O\n0.548857 0.706894 0.315098 O\n0.548857 0.793106 0.815098 O\n0.451143 0.293106 0.684902 O\n0.588741 0.358964 0.243137 O\n0.411259 0.858964 0.256863 O\n0.411259 0.641036 0.756863 O\n0.588741 0.141036 0.743137 O\n0.241963 0.345286 0.138337 O\n0.758037 0.845286 0.361663 O\n0.758037 0.654714 0.861663 O\n0.241963 0.154714 0.638337 O\n0.301672 0.233268 0.390239 O\n0.698328 0.733268 0.109761 O\n0.698328 0.766732 0.609761 O\n0.301672 0.266732 0.890239 O\n",
"nsites": 144,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.0488291906486813,
"density_atomic": 0.10712792721208074,
"volume": 1344.1873071521654,
"volume_molar": 5.621448035747011,
"formula_full": "Cu4 P12 H64 C12 N4 O48",
"formula_reduced": "CuP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -855.92581208,
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"updated_at": "2021-11-28T01:36:37.004000Z",
"spacegroup": 14
},
{
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},
{
"id": "mp-567182",
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"structure_string": "Na2 W12 C2 Cl36\n1.0\n4.635928 -8.029662 0.000000\n4.635928 8.029662 0.000000\n0.000000 0.000000 18.060257\nNa W C Cl\n2 12 2 36\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.304233 0.485772 0.166820 W\n0.695767 0.514228 0.666820 W\n0.181539 0.695767 0.166820 W\n0.485772 0.181539 0.833180 W\n0.514228 0.818461 0.166820 W\n0.181539 0.695767 0.333180 W\n0.304233 0.485772 0.333180 W\n0.818461 0.304233 0.833180 W\n0.514228 0.818461 0.333180 W\n0.485772 0.181539 0.666820 W\n0.695767 0.514228 0.833180 W\n0.818461 0.304233 0.666820 W\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.250000 C\n0.735165 0.765021 0.897389 Cl\n0.802645 0.087599 0.750000 Cl\n0.431567 0.949281 0.750000 Cl\n0.970144 0.735165 0.102611 Cl\n0.368860 0.889770 0.076960 Cl\n0.029856 0.264835 0.897389 Cl\n0.889770 0.520910 0.923040 Cl\n0.234979 0.970144 0.897389 Cl\n0.368860 0.889770 0.423040 Cl\n0.479090 0.368860 0.576960 Cl\n0.631140 0.110230 0.576960 Cl\n0.087599 0.284954 0.250000 Cl\n0.517714 0.568433 0.750000 Cl\n0.520910 0.631140 0.423040 Cl\n0.479090 0.368860 0.923040 Cl\n0.264835 0.234979 0.102611 Cl\n0.050719 0.482286 0.750000 Cl\n0.520910 0.631140 0.076960 Cl\n0.568433 0.050719 0.250000 Cl\n0.110230 0.479090 0.076960 Cl\n0.482286 0.431567 0.250000 Cl\n0.264835 0.234979 0.397389 Cl\n0.631140 0.110230 0.923040 Cl\n0.765021 0.029856 0.397389 Cl\n0.765021 0.029856 0.102611 Cl\n0.949281 0.517714 0.250000 Cl\n0.234979 0.970144 0.602611 Cl\n0.889770 0.520910 0.576960 Cl\n0.029856 0.264835 0.602611 Cl\n0.197355 0.912401 0.250000 Cl\n0.912401 0.715046 0.750000 Cl\n0.970144 0.735165 0.397389 Cl\n0.715046 0.802645 0.250000 Cl\n0.110230 0.479090 0.423040 Cl\n0.284954 0.197355 0.750000 Cl\n0.735165 0.765021 0.602611 Cl\n",
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{
"id": "mp-540811",
"created_at": "2022-09-04T14:40:24.379514Z",
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{
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}
]
}