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{
"id": "mp-1199624",
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"structure_string": "Ba16 Na8 Nb40 O120\n1.0\n-0.000000 0.000000 -8.198163\n0.000000 -17.890523 0.000000\n-17.829529 0.000000 4.099082\nBa Na Nb O\n16 8 40 120\ndirect\n0.624651 0.076382 0.755951 Ba\n0.868699 0.923618 0.244049 Ba\n0.624651 0.423618 0.755951 Ba\n0.868699 0.576382 0.244049 Ba\n0.118934 0.081863 0.738684 Ba\n0.380250 0.918137 0.261316 Ba\n0.118934 0.418137 0.738684 Ba\n0.380250 0.581863 0.261316 Ba\n0.791416 0.250000 0.078360 Ba\n0.713056 0.750000 0.921640 Ba\n0.286122 0.250000 0.078042 Ba\n0.208079 0.750000 0.921958 Ba\n0.038893 0.750000 0.576315 Ba\n0.462579 0.250000 0.423685 Ba\n0.538602 0.750000 0.580189 Ba\n0.958413 0.250000 0.419811 Ba\n0.746987 0.000000 1.000000 Na\n0.746987 0.500000 1.000000 Na\n0.241118 0.000000 1.000000 Na\n0.241118 0.500000 1.000000 Na\n0.997261 0.499074 0.499626 Na\n0.497635 0.500926 0.500374 Na\n0.997261 0.000926 0.499626 Na\n0.497635 0.999074 0.500374 Na\n0.865333 0.250000 0.751574 Nb\n0.113759 0.750000 0.248426 Nb\n0.366429 0.250000 0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 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O\n0.372486 0.965329 0.750538 O\n0.621948 0.034671 0.249462 O\n0.372486 0.534671 0.750538 O\n0.621948 0.465329 0.249462 O\n0.993684 0.035510 0.895138 O\n0.098546 0.964490 0.104862 O\n0.993684 0.464490 0.895138 O\n0.098546 0.535510 0.104862 O\n0.448418 0.035487 0.894569 O\n0.553849 0.964513 0.105431 O\n0.448418 0.464513 0.894569 O\n0.553849 0.535487 0.105431 O\n0.207390 0.536205 0.394166 O\n0.813224 0.463795 0.605834 O\n0.207390 0.963795 0.394166 O\n0.813224 0.036205 0.605834 O\n0.732980 0.536145 0.393619 O\n0.339361 0.463855 0.606381 O\n0.732980 0.963855 0.393619 O\n0.339361 0.036145 0.606381 O\n0.972744 0.895640 0.965382 O\n0.007362 0.104360 0.034618 O\n0.972744 0.604360 0.965382 O\n0.007362 0.395640 0.034618 O\n0.535345 0.893803 0.964641 O\n0.570704 0.106197 0.035359 O\n0.535345 0.606197 0.964641 O\n0.570704 0.393803 0.035359 O\n0.224651 0.395729 0.464452 O\n0.760199 0.604271 0.535548 O\n0.224651 0.104271 0.464452 O\n0.760199 0.895729 0.535548 O\n0.782338 0.394623 0.464260 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O\n0.994030 0.858384 0.450422 O\n0.543608 0.141616 0.549578 O\n0.696470 0.948011 0.852857 O\n0.843613 0.051989 0.147143 O\n0.696470 0.551989 0.852857 O\n0.843613 0.448011 0.147143 O\n0.942012 0.432852 0.347057 O\n0.594955 0.567148 0.652943 O\n0.942012 0.067148 0.347057 O\n0.594955 0.932852 0.652943 O\n0.204806 0.920280 0.870428 O\n0.334379 0.079720 0.129573 O\n0.204806 0.579720 0.870428 O\n0.334379 0.420280 0.129573 O\n0.455836 0.437928 0.370534 O\n0.085303 0.562072 0.629466 O\n0.455836 0.062072 0.370534 O\n0.085303 0.937928 0.629466 O\n0.650175 0.250000 0.766103 O\n0.884072 0.750000 0.233897 O\n0.135622 0.250000 0.734399 O\n0.401224 0.750000 0.265601 O\n0.898040 0.250000 0.260032 O\n0.638008 0.750000 0.739968 O\n0.387435 0.250000 0.240431 O\n0.147004 0.750000 0.759569 O\n",
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"nelements": 4,
"elements": [
"Ba",
"Na",
"Nb",
"O"
],
"chemical_system": "Ba-Na-Nb-O",
"density": 5.090958805260729,
"density_atomic": 0.07036203098922109,
"volume": 2615.0467434373427,
"volume_molar": 8.558793251608307,
"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -1613.80908377,
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"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
"id": "mp-1195164",
"created_at": "2022-09-04T14:42:02.097835Z",
"structure_string": "Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 H\n0.377863 0.317545 0.369355 H\n0.361615 0.073815 0.907961 H\n0.638385 0.573815 0.592039 H\n0.638385 0.926185 0.092039 H\n0.361615 0.426185 0.407961 H\n0.488169 0.109846 0.884266 H\n0.511831 0.609846 0.615734 H\n0.511831 0.890154 0.115734 H\n0.488169 0.390154 0.384266 H\n0.381749 0.951028 0.630705 H\n0.618251 0.451028 0.869295 H\n0.618251 0.048972 0.369295 H\n0.381749 0.548972 0.130705 H\n0.492402 0.968156 0.735208 H\n0.507598 0.468156 0.764792 H\n0.507598 0.031844 0.264792 H\n0.492402 0.531844 0.235208 H\n0.367715 0.937747 0.769801 H\n0.632285 0.437747 0.730199 H\n0.632285 0.062253 0.230199 H\n0.367715 0.562253 0.269801 H\n0.605600 0.056778 0.627548 H\n0.394400 0.556778 0.872452 H\n0.394400 0.943222 0.372452 H\n0.605600 0.443222 0.127548 H\n0.640647 0.163350 0.597266 H\n0.359353 0.663350 0.902734 H\n0.359353 0.836650 0.402734 H\n0.640647 0.336650 0.097266 H\n0.627252 0.135918 0.732705 H\n0.372748 0.635918 0.767295 H\n0.372748 0.864082 0.267295 H\n0.627252 0.364082 0.232705 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"elements": [
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"B",
"P",
"H",
"C",
"S",
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],
"chemical_system": "B-C-Cu-F-H-P-S",
"density": 1.3844603130150794,
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"volume": 2508.12429532525,
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"formula_full": "Cu4 B4 P16 H96 C32 S16 F16",
"formula_reduced": "CuBP4H24C8(SF)4",
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"energy": -960.2813068000002,
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},
{
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0.878360 O\n0.002990 0.758203 0.939620 O\n0.258773 0.574177 0.939244 O\n0.996462 0.242476 0.938052 O\n0.261520 0.930122 0.560194 O\n0.241227 0.425823 0.439244 O\n0.003538 0.742476 0.561948 O\n0.543061 0.736085 0.184434 O\n0.000000 0.000000 -0.000000 O\n0.039788 0.731549 0.187498 O\n0.280011 0.685069 0.498777 O\n0.219989 0.185069 0.498777 O\n0.456939 0.236085 0.315566 O\n0.500000 0.000000 0.500000 O\n0.238480 0.430122 0.560194 O\n0.003538 0.757524 0.061948 O\n0.779908 0.809472 0.621640 O\n0.043061 0.736085 0.315566 O\n0.280011 0.814931 0.998777 O\n0.780011 0.814931 0.501223 O\n0.210920 0.507850 0.301660 O\n0.761520 0.930122 0.939806 O\n0.779908 0.690528 0.121640 O\n0.043061 0.763915 0.815566 O\n0.730216 0.949120 0.814943 O\n0.543061 0.763915 0.684434 O\n0.500000 0.000000 -0.000000 O\n0.195910 0.253823 0.754112 O\n0.503538 0.757524 0.438052 O\n0.804090 0.753823 0.745888 O\n0.500000 0.500000 -0.000000 O\n0.730725 0.316691 0.375916 O\n0.003075 0.000868 0.258220 O\n0.497010 0.258203 0.939620 O\n0.195910 0.246177 0.254112 O\n0.956939 0.236085 0.184434 O\n0.539788 0.731549 0.312502 O\n0.789080 0.007850 0.198340 O\n0.996925 0.500868 0.241780 O\n0.769784 0.050880 0.314943 O\n0.758773 0.925823 0.060756 O\n0.503075 0.499132 0.741780 O\n0.241227 0.074177 0.939244 O\n0.496462 0.257524 0.061948 O\n0.710920 0.992150 0.698340 O\n0.720092 0.190528 0.121640 O\n0.289080 0.492150 0.801660 O\n0.761520 0.569878 0.439806 O\n0.710920 0.507850 0.198340 O\n0.741227 0.425823 0.060756 O\n0.230725 0.316691 0.124084 O\n0.719989 0.185069 0.001223 O\n0.695910 0.246177 0.245888 O\n0.496925 0.500868 0.258220 O\n0.956939 0.263915 0.684434 O\n0.230725 0.183309 0.624084 O\n0.258773 0.925823 0.439244 O\n0.230216 0.949120 0.685057 O\n0.220092 0.309472 0.878360 O\n0.996462 0.257524 0.438052 O\n0.741227 0.074177 0.560756 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.960212 0.268451 0.812502 O\n0.769275 0.816691 0.375916 O\n0.960212 0.231549 0.312502 O\n0.769784 0.449120 0.814943 O\n0.269275 0.816691 0.124084 O\n0.003075 0.499132 0.758220 O\n0.780011 0.685069 0.001223 O\n0.502990 0.741797 0.060380 O\n0.997010 0.241797 0.060380 O\n0.503538 0.742476 0.938052 O\n0.269275 0.683309 0.624084 O\n0.730216 0.550880 0.314943 O\n0.997010 0.258203 0.560380 O\n0.219989 0.314931 0.998777 O\n0.456939 0.263915 0.815566 O\n0.730725 0.183309 0.875916 O\n0.769275 0.683309 0.875916 O\n0.804090 0.746177 0.245888 O\n0.039788 0.768451 0.687498 O\n0.789080 0.492150 0.698340 O\n0.304090 0.753823 0.754112 O\n0.000000 0.500000 -0.000000 O\n0.738480 0.430122 0.939806 O\n0.002990 0.741797 0.439620 O\n0.496462 0.242476 0.561948 O\n0.269784 0.050880 0.185057 O\n0.719989 0.314931 0.501223 O\n0.539788 0.768451 0.812502 O\n0.496925 0.999132 0.758220 O\n0.996925 0.999132 0.741780 O\n",
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"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.832161071965682,
"density_atomic": 0.07313329589772787,
"volume": 2515.9538858649553,
"volume_molar": 8.234471981710724,
"formula_full": "Ba8 Nb64 O112",
"formula_reduced": "BaNb8O14",
"formula_anonymous": "AB8C14",
"energy": -1725.03954733,
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"updated_at": "2021-11-28T01:35:44.873000Z",
"spacegroup": 61
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 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Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
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"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-705014",
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{
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"formula_full": "Ga4 Si16 H120 C40 Cl4",
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{
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}