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{
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"results": [
{
"id": "mp-1233823",
"created_at": "2022-09-04T14:41:21.424847Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.692604 -0.181692 -0.056863\n4.474364 -7.520593 0.044480\n4.414990 -2.510074 -7.223973\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.251121 0.257768 0.857426 Mg\n0.058922 0.657063 0.632718 Fe\n0.449909 0.845838 0.847148 Fe\n0.924414 0.357769 0.360176 Fe\n0.013919 0.981361 0.005982 Co\n0.505700 0.508813 0.488748 Co\n0.568140 0.142504 0.149704 Sb\n0.246854 0.249029 0.549378 P\n0.240385 0.954012 0.258416 P\n0.246944 0.546810 0.963903 P\n0.766172 0.440850 0.046900 P\n0.723731 0.063010 0.752471 P\n0.753647 0.745675 0.451514 P\n0.051152 0.095550 0.335420 O\n0.068482 0.515284 0.114524 O\n0.072724 0.305623 0.512751 O\n0.235848 0.093459 0.748654 O\n0.440658 0.180777 0.393494 O\n0.276599 0.396179 0.574998 O\n0.232652 0.957141 0.080037 O\n0.292484 0.753531 0.395695 O\n0.616199 0.612025 0.960886 O\n0.289721 0.514593 0.784581 O\n0.773453 0.242914 0.065188 O\n0.526412 0.045211 0.824452 O\n0.410358 0.023481 0.180898 O\n0.237245 0.747268 0.923958 O\n0.714865 0.438719 0.240709 O\n0.432841 0.401649 0.020485 O\n0.706758 0.255831 0.603009 O\n0.751555 0.067149 0.918182 O\n0.709851 0.605818 0.437931 O\n0.581855 0.834114 0.601085 O\n0.770350 0.910691 0.248798 O\n0.945637 0.680531 0.465393 O\n0.970449 0.431444 0.912648 O\n0.891995 0.890515 0.705801 O\n",
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"elements": [
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"Fe",
"Co",
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"P",
"O"
],
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"density_atomic": 0.07938733413142336,
"volume": 466.06930947885974,
"volume_molar": 7.585770231345123,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -281.66930765,
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"spacegroup": 1
},
{
"id": "mp-721013",
"created_at": "2022-09-04T14:41:21.822673Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n9.162598 0.000000 0.000000\n-1.143031 -9.408442 0.000000\n-1.277048 0.004672 -9.399247\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.072005 0.960416 0.204725 Zn\n0.435908 0.800012 0.042782 Zn\n0.562809 0.203510 0.958679 Zn\n0.881059 0.572180 0.684755 Zn\n0.114013 0.425676 0.313650 Ga\n0.384811 0.686272 0.572525 Ga\n0.615989 0.313980 0.433495 Ga\n0.933540 0.041834 0.795879 Ga\n0.080218 0.785726 0.916226 P\n0.045224 0.712443 0.441418 P\n0.453414 0.556181 0.289240 P\n0.585246 0.913202 0.788277 P\n0.419028 0.089012 0.216124 P\n0.540538 0.444938 0.711901 P\n0.955163 0.285671 0.561577 P\n0.914891 0.212057 0.086834 P\n0.130508 0.364243 0.892043 H\n0.205433 0.531107 0.937115 H\n0.230037 0.972542 0.608968 H\n0.195694 0.138759 0.574849 H\n0.307518 0.424122 0.862611 H\n0.270644 0.389057 0.026922 H\n0.293136 0.061572 0.467785 H\n0.371096 0.103830 0.639148 H\n0.630212 0.895939 0.358029 H\n0.704957 0.937649 0.527503 H\n0.729914 0.610902 0.970686 H\n0.693745 0.577602 0.136202 H\n0.806048 0.859050 0.424412 H\n0.770706 0.026031 0.387920 H\n0.793563 0.469826 0.060704 H\n0.869794 0.639571 0.103640 H\n0.227695 0.426843 0.929397 N\n0.273871 0.069780 0.573491 N\n0.727538 0.928785 0.424306 N\n0.772716 0.574791 0.068952 N\n0.071373 0.914504 0.807067 O\n0.037071 0.861343 0.380604 O\n0.020028 0.826646 0.052131 O\n0.050304 0.602926 0.319260 O\n0.025130 0.345578 0.143252 O\n0.090651 0.317373 0.476064 O\n0.186564 0.710276 0.554030 O\n0.241249 0.750861 0.938618 O\n0.265367 0.061335 0.267445 O\n0.313705 0.445319 0.292281 O\n0.394743 0.517272 0.667986 O\n0.490989 0.851034 0.647446 O\n0.453739 0.677997 0.397566 O\n0.482183 0.951387 0.181667 O\n0.586672 0.806560 0.910882 O\n0.521663 0.380079 0.857525 O\n0.468497 0.617711 0.142264 O\n0.416808 0.195234 0.091551 O\n0.521659 0.050692 0.818784 O\n0.542809 0.320913 0.604579 O\n0.524269 0.149153 0.352318 O\n0.593346 0.476941 0.329880 O\n0.673511 0.557958 0.709952 O\n0.744955 0.948940 0.743476 O\n0.762486 0.265101 0.054097 O\n0.813942 0.284619 0.450508 O\n0.904187 0.674260 0.511274 O\n0.983276 0.650393 0.859344 O\n0.960723 0.388552 0.684021 O\n0.972947 0.170981 0.944856 O\n0.969133 0.133273 0.623262 O\n0.917334 0.089679 0.193242 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
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"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.81265903292757,
"density_atomic": 0.08392271117290831,
"volume": 810.2693424655657,
"volume_molar": 7.175817696823944,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -439.48692071,
"energy_per_atom": -6.463042951617647,
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"energy_uncorrected": -416.05892071,
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"updated_at": "2021-11-28T01:35:21.108000Z",
"spacegroup": 1
},
{
"id": "mp-720424",
"created_at": "2022-09-04T14:41:28.944986Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.246339 -0.086415 -0.048493\n-0.119204 7.236253 -0.178123\n0.410030 -0.174631 7.520949\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.628448 0.758690 0.620033 K\n0.314638 0.317934 0.893991 K\n0.613488 0.558763 0.022397 K\n0.407299 0.082484 0.532109 K\n0.155873 0.751095 0.286971 Fe\n0.736033 0.014072 0.137293 Fe\n0.822078 0.446874 0.382299 P\n0.934439 0.014239 0.762322 P\n0.135386 0.195472 0.229531 P\n0.034219 0.615451 0.704664 P\n0.374346 0.811240 0.038799 H\n0.539306 0.435782 0.520289 H\n0.684378 0.875737 0.971372 H\n0.225646 0.589985 0.680093 H\n0.538552 0.272714 0.199601 H\n0.545705 0.974159 0.904599 H\n0.449252 0.890799 0.210813 O\n0.580808 0.386973 0.639610 O\n0.957616 0.035260 0.973101 O\n0.081241 0.850986 0.674726 O\n0.355714 0.788193 0.903780 O\n0.890607 0.646383 0.850494 O\n0.401571 0.782018 0.362756 O\n0.106680 0.008292 0.315961 O\n0.073488 0.189762 0.686127 O\n0.751563 0.308013 0.553209 O\n0.922527 0.280041 0.282419 O\n0.592332 0.216771 0.089315 O\n0.964719 0.582493 0.498752 O\n0.999392 0.371876 0.781070 O\n0.625208 0.497591 0.348538 O\n0.421401 0.968609 0.846107 O\n0.900024 0.593910 0.214719 F\n0.754360 0.945799 0.370239 F\n0.239201 0.325324 0.390508 F\n0.242458 0.564018 0.121398 F\n",
"nsites": 36,
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"elements": [
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"P",
"H",
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"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 3.0749785999146857,
"density_atomic": 0.09132017828197672,
"volume": 394.2173644124947,
"volume_molar": 6.594534607022938,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -203.5719807,
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"updated_at": "2021-11-28T01:35:12.720000Z",
"spacegroup": 1
},
{
"id": "mp-1233858",
"created_at": "2022-09-04T14:41:23.533967Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.485196 3.317553 -2.297292\n4.485398 -3.318305 -2.298016\n0.699872 -0.000908 -8.360926\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.504622 0.504777 0.563984 K\n0.452468 0.452478 0.242153 Mg\n0.985293 0.499268 0.021231 Ni\n0.499166 0.985349 0.021291 Ni\n0.755775 0.755666 0.703708 H\n0.208549 0.208609 0.244303 H\n0.588702 0.588449 0.875457 H\n0.893284 0.893347 0.270972 Se\n0.098447 0.098457 0.749581 Se\n0.777223 0.777236 0.507270 O\n0.230199 0.230255 0.519019 O\n0.221418 0.808178 0.239995 O\n0.808211 0.221444 0.239975 O\n0.778323 0.190103 0.810295 O\n0.190094 0.778363 0.810299 O\n0.696135 0.695958 0.847635 O\n0.310063 0.310070 0.125070 O\n0.684950 0.684949 0.170702 O\n0.200553 0.200524 0.859726 O\n",
"nsites": 19,
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"elements": [
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"Ni",
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],
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"density": 3.4979084663857414,
"density_atomic": 0.07977093361508654,
"volume": 238.181993602826,
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"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
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"updated_at": "2021-11-28T01:35:20.950000Z",
"spacegroup": 8
},
{
"id": "mp-1227606",
"created_at": "2022-09-04T14:41:21.266695Z",
"structure_string": "Ba1 Sr1 Y1 Tl1 Cu2 O7\n1.0\n3.851185 0.000000 0.000000\n0.000000 3.870013 0.000000\n0.000000 0.035823 12.495064\nBa Sr Y Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484472 0.794287 Ba\n0.500000 0.483782 0.210222 Sr\n0.500000 0.497720 0.495688 Y\n0.000000 0.917170 0.007858 Tl\n0.000000 0.995333 0.625960 Cu\n0.000000 0.996058 0.359307 Cu\n0.500000 0.995521 0.610308 O\n0.000000 0.495602 0.610820 O\n0.500000 0.997634 0.379900 O\n0.000000 0.496157 0.378885 O\n0.000000 0.992852 0.837834 O\n0.000000 0.000713 0.177611 O\n0.500000 0.561987 0.011318 O\n",
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],
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"density": 6.752825055168887,
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"formula_full": "Ba1 Sr1 Y1 Tl1 Cu2 O7",
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"spacegroup": 6
},
{
"id": "mp-559674",
"created_at": "2022-09-04T14:41:25.483174Z",
"structure_string": "P4 H64 C24 S8 N4 O16\n1.0\n9.166203 0.000000 0.000000\n0.000000 9.006287 0.000000\n0.000000 3.680048 15.400204\nP H C S N O\n4 64 24 8 4 16\ndirect\n0.614234 0.395748 0.840175 P\n0.385766 0.604252 0.159825 P\n0.114234 0.604252 0.659825 P\n0.885766 0.395748 0.340175 P\n0.606462 0.848006 0.167570 H\n0.038035 0.952460 0.606691 H\n0.889992 0.811663 0.047552 H\n0.737391 0.458664 0.965569 H\n0.906939 0.583449 0.421091 H\n0.335632 0.280281 0.606408 H\n0.164368 0.280281 0.106408 H\n0.563728 0.156762 0.715413 H\n0.237391 0.541336 0.534431 H\n0.799609 0.013371 0.255883 H\n0.131690 0.061978 0.443606 H\n0.106462 0.151994 0.332430 H\n0.808797 0.106157 0.140995 H\n0.191203 0.893843 0.859005 H\n0.903676 0.655541 0.573673 H\n0.949182 0.242498 0.486511 H\n0.593061 0.583449 0.921091 H\n0.262609 0.541336 0.034431 H\n0.110008 0.188337 0.952448 H\n0.063728 0.843238 0.784587 H\n0.753285 0.712083 0.295364 H\n0.050818 0.757502 0.513489 H\n0.299609 0.986629 0.244117 H\n0.246715 0.287917 0.704636 H\n0.961965 0.047540 0.393309 H\n0.538035 0.047540 0.893309 H\n0.936272 0.156762 0.215413 H\n0.200391 0.986629 0.744117 H\n0.700391 0.013371 0.755883 H\n0.036518 0.374408 0.903037 H\n0.746715 0.712083 0.795364 H\n0.096324 0.344459 0.426327 H\n0.395067 0.412046 0.667140 H\n0.550818 0.242498 0.986511 H\n0.393538 0.151994 0.832430 H\n0.596324 0.655541 0.073673 H\n0.406633 0.249834 0.335215 H\n0.461965 0.952460 0.106691 H\n0.463482 0.374408 0.403037 H\n0.762609 0.458664 0.465569 H\n0.308797 0.893843 0.359005 H\n0.610008 0.811663 0.547552 H\n0.593367 0.750166 0.664785 H\n0.368310 0.061978 0.943606 H\n0.389992 0.188337 0.452448 H\n0.104933 0.412046 0.167140 H\n0.403676 0.344459 0.926327 H\n0.963482 0.625592 0.096963 H\n0.253285 0.287917 0.204636 H\n0.895067 0.587954 0.832860 H\n0.664368 0.719719 0.393592 H\n0.906633 0.750166 0.164785 H\n0.691203 0.106157 0.640995 H\n0.093061 0.416551 0.578909 H\n0.868310 0.938022 0.556394 H\n0.893538 0.848006 0.667570 H\n0.406939 0.416551 0.078909 H\n0.536518 0.625592 0.596963 H\n0.449182 0.757502 0.013489 H\n0.835632 0.719719 0.893592 H\n0.093367 0.249834 0.835215 H\n0.631690 0.938022 0.056394 H\n0.436272 0.843238 0.284587 H\n0.604933 0.587954 0.332860 H\n0.190680 0.475351 0.595638 C\n0.546724 0.744323 0.602091 C\n0.809320 0.524649 0.404362 C\n0.953276 0.744323 0.102091 C\n0.446960 0.125448 0.896356 C\n0.309320 0.475351 0.095638 C\n0.453276 0.255677 0.397909 C\n0.046724 0.255677 0.897909 C\n0.824682 0.118741 0.207675 C\n0.324682 0.881259 0.292325 C\n0.175318 0.881259 0.792325 C\n0.002060 0.269986 0.422578 C\n0.502060 0.730014 0.077422 C\n0.997940 0.730014 0.577422 C\n0.553040 0.874552 0.103644 C\n0.798309 0.642027 0.853832 C\n0.701691 0.642027 0.353832 C\n0.201691 0.357973 0.146168 C\n0.690680 0.524649 0.904362 C\n0.946960 0.874552 0.603644 C\n0.675318 0.118741 0.707675 C\n0.497940 0.269986 0.922578 C\n0.053040 0.125448 0.396356 C\n0.298309 0.357973 0.646168 C\n0.701399 0.262736 0.221879 S\n0.298601 0.737264 0.778121 S\n0.870937 0.169744 0.908152 S\n0.370937 0.830256 0.591848 S\n0.629063 0.169744 0.408152 S\n0.201399 0.737264 0.278121 S\n0.798601 0.262736 0.721879 S\n0.129063 0.830256 0.091848 S\n0.732258 0.279933 0.326636 N\n0.232258 0.720067 0.173364 N\n0.267742 0.720067 0.673364 N\n0.767742 0.279933 0.826636 N\n0.946350 0.208047 0.718697 O\n0.553650 0.208047 0.218697 O\n0.806826 0.190470 0.988043 O\n0.742967 0.405813 0.164686 O\n0.881705 0.016598 0.894709 O\n0.053650 0.791953 0.281303 O\n0.257033 0.594187 0.835314 O\n0.118295 0.983402 0.105291 O\n0.193174 0.809530 0.011957 O\n0.446350 0.791953 0.781303 O\n0.381705 0.983402 0.605291 O\n0.757033 0.405813 0.664686 O\n0.306826 0.809530 0.511957 O\n0.618295 0.016598 0.394709 O\n0.242967 0.594187 0.335314 O\n0.693174 0.190470 0.488043 O\n",
"nsites": 120,
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"elements": [
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],
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"density": 1.365166464128919,
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"volume": 1271.3400466460228,
"volume_molar": 6.380157262272762,
"formula_full": "P4 H64 C24 S8 N4 O16",
"formula_reduced": "PH16C6S2NO4",
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"energy": -658.05734585,
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"created_at": "2022-09-04T14:40:36.225900Z",
"structure_string": "Na8 Cu4 P16 H72 N16 O60\n1.0\n6.445836 0.000000 0.000000\n0.000000 14.723626 0.000000\n0.000000 0.000000 19.054994\nNa Cu P H N O\n8 4 16 72 16 60\ndirect\n0.704279 0.250000 0.748160 Na\n0.204279 0.250000 0.751840 Na\n0.295721 0.750000 0.251840 Na\n0.795721 0.750000 0.248160 Na\n0.671046 0.250000 0.336796 Na\n0.171046 0.250000 0.163204 Na\n0.328954 0.750000 0.663204 Na\n0.828954 0.750000 0.836796 Na\n0.499580 0.250000 0.027841 Cu\n0.999580 0.250000 0.472159 Cu\n0.500420 0.750000 0.972159 Cu\n0.000420 0.750000 0.527841 Cu\n0.548874 0.060769 0.107098 P\n0.048874 0.439231 0.392902 P\n0.451126 0.560769 0.892902 P\n0.951126 0.939231 0.607098 P\n0.451126 0.939231 0.892902 P\n0.951126 0.560769 0.607098 P\n0.548874 0.439231 0.107098 P\n0.048874 0.060769 0.392902 P\n0.724828 0.081247 0.961672 P\n0.224828 0.418753 0.538328 P\n0.275172 0.581247 0.038328 P\n0.775172 0.918753 0.461672 P\n0.275172 0.918753 0.038328 P\n0.775172 0.581247 0.461672 P\n0.724828 0.418753 0.961672 P\n0.224828 0.081247 0.538328 P\n0.817224 0.515664 0.052305 H\n0.317224 0.984336 0.447695 H\n0.182776 0.015664 0.947695 H\n0.682776 0.484336 0.552305 H\n0.182776 0.484336 0.947695 H\n0.682776 0.015664 0.552305 H\n0.817224 0.984336 0.052305 H\n0.317224 0.515664 0.447695 H\n0.713047 0.021774 0.370984 H\n0.213047 0.478226 0.129016 H\n0.286953 0.521774 0.629016 H\n0.786953 0.978226 0.870984 H\n0.286953 0.978226 0.629016 H\n0.786953 0.521774 0.870984 H\n0.713047 0.478226 0.370984 H\n0.213047 0.021774 0.129016 H\n0.578987 0.586536 0.193602 H\n0.078987 0.913464 0.306398 H\n0.421013 0.086536 0.806398 H\n0.921013 0.413464 0.693602 H\n0.421013 0.413464 0.806398 H\n0.921013 0.086536 0.693602 H\n0.578987 0.913464 0.193602 H\n0.078987 0.586536 0.306398 H\n0.524099 0.663282 0.141694 H\n0.024099 0.836718 0.358306 H\n0.475901 0.163282 0.858306 H\n0.975901 0.336718 0.641694 H\n0.475901 0.336718 0.858306 H\n0.975901 0.163282 0.641694 H\n0.524099 0.836718 0.141694 H\n0.024099 0.663282 0.358306 H\n0.544874 0.697104 0.376204 H\n0.044874 0.802896 0.123796 H\n0.455126 0.197104 0.623796 H\n0.955126 0.302896 0.876204 H\n0.455126 0.302896 0.623796 H\n0.955126 0.197104 0.876204 H\n0.544874 0.802896 0.376204 H\n0.044874 0.697104 0.123796 H\n0.575802 0.196898 0.494996 H\n0.075802 0.303102 0.005004 H\n0.424198 0.696898 0.505004 H\n0.924198 0.803102 0.994996 H\n0.424198 0.803102 0.505004 H\n0.924198 0.696898 0.994996 H\n0.575802 0.303102 0.494996 H\n0.075802 0.196898 0.005004 H\n0.593065 0.066871 0.261554 H\n0.093065 0.433129 0.238446 H\n0.406935 0.566871 0.738446 H\n0.906935 0.933129 0.761554 H\n0.406935 0.933129 0.738446 H\n0.906935 0.566871 0.761554 H\n0.593065 0.433129 0.261554 H\n0.093065 0.066871 0.238446 H\n0.917341 0.064934 0.182072 H\n0.417341 0.435066 0.317928 H\n0.082659 0.564934 0.817928 H\n0.582659 0.935066 0.682072 H\n0.082659 0.935066 0.817928 H\n0.582659 0.564934 0.682072 H\n0.917341 0.435066 0.182072 H\n0.417341 0.064934 0.317928 H\n0.718826 0.198544 0.189678 H\n0.218826 0.301456 0.310322 H\n0.281174 0.698544 0.810322 H\n0.781174 0.801456 0.689678 H\n0.281174 0.801456 0.810322 H\n0.781174 0.698544 0.689678 H\n0.718826 0.301456 0.189678 H\n0.218826 0.198544 0.310322 H\n0.711526 0.035408 0.042484 N\n0.211526 0.464592 0.457516 N\n0.288474 0.535408 0.957516 N\n0.788474 0.964592 0.542484 N\n0.288474 0.964592 0.957516 N\n0.788474 0.535408 0.542484 N\n0.711526 0.464592 0.042484 N\n0.211526 0.035408 0.457516 N\n0.831370 0.001168 0.405144 N\n0.331370 0.498832 0.094856 N\n0.168630 0.501168 0.594856 N\n0.668630 0.998832 0.905144 N\n0.168630 0.998832 0.594856 N\n0.668630 0.501168 0.905144 N\n0.831370 0.498832 0.405144 N\n0.331370 0.001168 0.094856 N\n0.651520 0.032600 0.175816 O\n0.151520 0.467400 0.324184 O\n0.348480 0.532600 0.824184 O\n0.848480 0.967400 0.675816 O\n0.348480 0.967400 0.824184 O\n0.848480 0.532600 0.675816 O\n0.651520 0.467400 0.175816 O\n0.151520 0.032600 0.324184 O\n0.992822 0.161685 0.393823 O\n0.492822 0.338315 0.106177 O\n0.007178 0.661685 0.606177 O\n0.507178 0.838315 0.893823 O\n0.007178 0.838315 0.606177 O\n0.507178 0.661685 0.893823 O\n0.992822 0.338315 0.393823 O\n0.492822 0.161685 0.106177 O\n0.553868 0.153756 0.957818 O\n0.053868 0.346244 0.542182 O\n0.446132 0.653756 0.042182 O\n0.946132 0.846244 0.457818 O\n0.446132 0.846244 0.042182 O\n0.946132 0.653756 0.457818 O\n0.553868 0.346244 0.957818 O\n0.053868 0.153756 0.542182 O\n0.553733 0.609865 0.446612 O\n0.053733 0.890135 0.053388 O\n0.446267 0.109865 0.553388 O\n0.946267 0.390135 0.946612 O\n0.446267 0.390135 0.553388 O\n0.946267 0.109865 0.946612 O\n0.553733 0.890135 0.446612 O\n0.053733 0.609865 0.053388 O\n0.547494 0.652161 0.191986 O\n0.047494 0.847839 0.308014 O\n0.452506 0.152161 0.808014 O\n0.952506 0.347839 0.691986 O\n0.452506 0.347839 0.808014 O\n0.952506 0.152161 0.691986 O\n0.547494 0.847839 0.191986 O\n0.047494 0.652161 0.308014 O\n0.954560 0.250000 0.844252 O\n0.454560 0.250000 0.655748 O\n0.045440 0.750000 0.155748 O\n0.545440 0.750000 0.344252 O\n0.632706 0.250000 0.469562 O\n0.132706 0.250000 0.030438 O\n0.367294 0.750000 0.530438 O\n0.867294 0.750000 0.969562 O\n0.563465 0.083935 0.310976 O\n0.063465 0.416065 0.189024 O\n0.436535 0.583935 0.689024 O\n0.936535 0.916065 0.810976 O\n0.436535 0.916065 0.689024 O\n0.936535 0.583935 0.810976 O\n0.563465 0.416065 0.310976 O\n0.063465 0.083935 0.189024 O\n0.788874 0.250000 0.211950 O\n0.288874 0.250000 0.288050 O\n0.211126 0.750000 0.788050 O\n0.711126 0.750000 0.711950 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-Na-O-P",
"density": 2.0111981331257995,
"density_atomic": 0.09732173048511722,
"volume": 1808.4347567875864,
"volume_molar": 6.187868557188188,
"formula_full": "Na8 Cu4 P16 H72 N16 O60",
"formula_reduced": "Na2CuP4H18N4O15",
"formula_anonymous": "AB2C4D4E15F18",
"energy": -1045.16549588,
"energy_per_atom": -5.9384403175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -998.16949588,
"band_gap": 1.1201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0546972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.890000Z",
"spacegroup": 62
}
]
}