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{
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{
"id": "mp-1233920",
"created_at": "2022-09-04T14:47:35.571682Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.695670 -0.665174 6.498526\n4.013236 4.798417 0.508328\n-1.228003 0.120719 8.244190\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.999577 0.496313 0.499752 Rb\n0.502947 0.502931 0.499178 Rb\n0.001067 0.706496 0.997044 Mg\n0.260363 0.001933 0.003092 Cu\n0.289018 0.446671 0.008170 Cu\n0.712606 0.032164 0.990273 Cu\n0.738081 0.522878 0.993515 Cu\n0.253730 0.255722 0.782647 H\n0.310610 0.705067 0.213076 H\n0.482144 0.537713 0.013231 H\n0.692204 0.323326 0.793853 H\n0.744896 0.766481 0.210881 H\n0.415001 0.085476 0.288164 S\n0.059324 0.939982 0.720268 S\n0.944479 0.050630 0.276703 S\n0.584820 0.912560 0.712365 S\n0.044796 0.146343 0.215293 O\n0.052230 0.745169 0.206440 O\n0.319017 0.177835 0.195623 O\n0.315942 0.179283 0.491006 O\n0.189054 0.329143 0.918783 O\n0.355137 0.656239 0.077401 O\n0.158826 0.837528 0.518654 O\n0.511436 0.192171 0.231291 O\n0.151525 0.823899 0.816875 O\n0.489700 0.210641 0.767969 O\n0.522365 0.787606 0.224540 O\n0.852531 0.119717 0.179594 O\n0.475587 0.831342 0.777960 O\n0.845096 0.145914 0.478025 O\n0.647054 0.365990 0.929288 O\n0.809609 0.710195 0.074809 O\n0.683243 0.805846 0.509561 O\n0.680862 0.814959 0.804614 O\n0.959926 0.234527 0.783232 O\n0.951150 0.849308 0.789021 O\n",
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"spacegroup": 1
},
{
"id": "mp-720230",
"created_at": "2022-09-04T14:47:35.590240Z",
"structure_string": "Ba8 Na6 Nd6 P12 O48 F4\n1.0\n9.827436 0.000000 0.000000\n-4.890357 8.545816 0.000000\n-0.012513 -0.021452 14.595824\nBa Na Nd P O F\n8 6 6 12 48 4\ndirect\n0.229903 0.252046 0.365655 Ba\n0.753465 0.981648 0.868518 Ba\n0.020950 0.770248 0.369328 Ba\n0.016292 0.765294 0.868532 Ba\n0.248417 0.021852 0.129706 Ba\n0.257135 0.023323 0.630377 Ba\n0.762524 0.746057 0.133012 Ba\n0.772242 0.755271 0.629317 Ba\n0.329250 0.662669 0.259233 Na\n0.329508 0.663467 0.759575 Na\n0.993461 0.266181 0.137677 Na\n0.990794 0.263970 0.641575 Na\n0.669481 0.329569 0.236708 Na\n0.673842 0.334184 0.736561 Na\n0.223362 0.241144 0.862384 Nd\n0.331982 0.666063 0.013164 Nd\n0.328784 0.660015 0.513548 Nd\n0.767141 0.996937 0.363784 Nd\n0.667989 0.332702 0.489871 Nd\n0.669286 0.331672 0.990034 Nd\n0.375310 0.403163 0.112434 P\n0.379221 0.410299 0.625188 P\n0.029222 0.615879 0.119886 P\n0.029757 0.615949 0.619758 P\n0.589549 0.970940 0.125847 P\n0.596007 0.975806 0.613432 P\n0.416796 0.025320 0.379449 P\n0.411374 0.038428 0.881259 P\n0.961976 0.369508 0.381803 P\n0.976118 0.376018 0.884075 P\n0.617989 0.593088 0.382289 P\n0.607314 0.582000 0.879106 P\n0.252892 0.300374 0.184550 O\n0.270298 0.315299 0.705988 O\n0.292542 0.378949 0.017076 O\n0.277420 0.376553 0.537288 O\n0.447680 0.581806 0.134916 O\n0.456502 0.590043 0.642218 O\n0.488600 0.637631 0.395569 O\n0.493344 0.646750 0.891551 O\n0.138440 0.492065 0.391181 O\n0.150630 0.506009 0.894937 O\n0.127489 0.535960 0.139582 O\n0.127688 0.535952 0.639829 O\n0.625924 0.898806 0.039713 O\n0.626246 0.912308 0.520764 O\n0.682201 0.955960 0.208084 O\n0.697776 0.962225 0.689128 O\n0.416948 0.866489 0.634020 O\n0.409875 0.866167 0.141880 O\n0.102921 0.716917 0.031592 O\n0.103925 0.717068 0.531353 O\n0.354899 0.847985 0.392256 O\n0.355832 0.862089 0.891472 O\n0.043817 0.732091 0.196180 O\n0.046622 0.733838 0.695515 O\n0.943038 0.250593 0.304646 O\n0.980896 0.261948 0.811325 O\n0.634600 0.143529 0.111549 O\n0.631924 0.147401 0.608249 O\n0.889936 0.267419 0.469508 O\n0.900532 0.281187 0.973242 O\n0.597594 0.116440 0.361845 O\n0.588507 0.134968 0.859051 O\n0.323969 0.047888 0.301575 O\n0.309076 0.059450 0.807071 O\n0.392153 0.104085 0.466377 O\n0.386406 0.112813 0.969439 O\n0.863234 0.449449 0.361002 O\n0.870848 0.446222 0.855676 O\n0.851900 0.498584 0.107619 O\n0.853279 0.497792 0.607158 O\n0.507611 0.360302 0.109887 O\n0.503976 0.358628 0.612929 O\n0.548280 0.418998 0.354218 O\n0.517364 0.401761 0.861226 O\n0.715917 0.612290 0.470324 O\n0.710237 0.606709 0.966504 O\n0.733216 0.711605 0.310863 O\n0.722435 0.674768 0.801270 O\n0.983962 0.993277 0.261148 F\n0.018901 0.007998 0.760458 F\n0.964382 0.991794 0.455501 F\n0.038877 0.032057 0.955010 F\n",
"nsites": 84,
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"elements": [
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"Na",
"Nd",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Na-Nd-O-P",
"density": 4.49425950459865,
"density_atomic": 0.06852624050757998,
"volume": 1225.8077982653724,
"volume_molar": 8.788079887928282,
"formula_full": "Ba8 Na6 Nd6 P12 O48 F4",
"formula_reduced": "Ba4Na3Nd3P6(O12F)2",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -638.06719585,
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"updated_at": "2021-11-28T01:38:09.920000Z",
"spacegroup": 1
},
{
"id": "mp-1214013",
"created_at": "2022-09-04T14:47:56.388143Z",
"structure_string": "Cr4 H24 C4 N12 Cl4 O12\n1.0\n6.292543 0.000000 0.000000\n0.000000 7.393005 0.000000\n0.000000 0.000000 16.060656\nCr H C N Cl O\n4 24 4 12 4 12\ndirect\n0.365203 0.250000 0.356805 Cr\n0.634797 0.750000 0.643195 Cr\n0.134797 0.750000 0.856805 Cr\n0.865203 0.250000 0.143195 Cr\n0.236000 0.092113 0.569119 H\n0.764000 0.907887 0.430881 H\n0.264000 0.907887 0.069119 H\n0.764000 0.592113 0.430881 H\n0.736000 0.092113 0.930881 H\n0.236000 0.407887 0.569119 H\n0.736000 0.407887 0.930881 H\n0.264000 0.592113 0.069119 H\n0.038664 0.971237 0.621025 H\n0.961336 0.028763 0.378975 H\n0.461336 0.028763 0.121025 H\n0.961336 0.471237 0.378975 H\n0.538664 0.971237 0.878975 H\n0.038664 0.528763 0.621025 H\n0.538664 0.528763 0.878975 H\n0.461336 0.471237 0.121025 H\n0.230370 0.631627 0.307210 H\n0.769630 0.368373 0.692790 H\n0.269630 0.368373 0.807210 H\n0.769630 0.131627 0.692790 H\n0.730370 0.631627 0.192790 H\n0.230370 0.868373 0.307210 H\n0.730370 0.868373 0.192790 H\n0.269630 0.131627 0.807210 H\n0.018058 0.250000 0.630128 C\n0.981942 0.750000 0.369872 C\n0.481942 0.750000 0.130128 C\n0.518058 0.250000 0.869872 C\n0.104592 0.093235 0.605616 N\n0.895408 0.906765 0.394384 N\n0.395408 0.906765 0.105616 N\n0.895408 0.593235 0.394384 N\n0.604592 0.093235 0.894384 N\n0.104592 0.406765 0.605616 N\n0.604592 0.406765 0.894384 N\n0.395408 0.593235 0.105616 N\n0.347547 0.250000 0.820168 N\n0.652453 0.750000 0.179832 N\n0.152453 0.750000 0.320168 N\n0.847547 0.250000 0.679832 N\n0.050160 0.250000 0.026868 Cl\n0.949840 0.750000 0.973132 Cl\n0.449840 0.750000 0.526868 Cl\n0.550160 0.250000 0.473132 Cl\n0.112840 0.250000 0.381932 O\n0.887160 0.750000 0.618068 O\n0.387160 0.750000 0.881932 O\n0.612840 0.250000 0.118068 O\n0.425511 0.068829 0.305248 O\n0.574489 0.931171 0.694752 O\n0.074489 0.931171 0.805248 O\n0.574489 0.568829 0.694752 O\n0.925511 0.068829 0.194752 O\n0.425511 0.431171 0.305248 O\n0.925511 0.431171 0.194752 O\n0.074489 0.568829 0.805248 O\n",
"nsites": 60,
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"elements": [
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"C",
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],
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"density_atomic": 0.08030466567126013,
"volume": 747.1545955451643,
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"formula_full": "Cr4 H24 C4 N12 Cl4 O12",
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"spacegroup": 62
},
{
"id": "mp-1235580",
"created_at": "2022-09-04T14:47:56.521189Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.009230 -5.971456 -0.003501\n4.821051 -2.978403 -1.812560\n5.440366 -3.004223 5.507764\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.112902 0.299037 0.476656 Ba\n0.822283 0.680048 0.692252 Li\n0.537161 0.181299 0.745243 V\n0.453321 0.833559 0.255107 V\n0.991908 0.021911 0.994336 Ni\n0.990372 0.503701 0.012916 Ni\n0.495021 0.504572 0.010243 Ni\n0.258041 0.744859 0.737105 H\n0.765142 0.174637 0.292267 H\n0.170084 0.317672 0.805704 O\n0.708252 0.318504 0.803756 O\n0.799407 0.710411 0.201960 O\n0.285647 0.712335 0.198535 O\n0.659646 0.792555 0.891797 O\n0.318584 0.209117 0.153495 O\n0.366964 0.758473 0.493387 O\n0.668074 0.133027 0.530073 O\n0.191621 0.756789 0.861128 O\n0.801404 0.243328 0.152374 O\n",
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{
"id": "mp-1194811",
"created_at": "2022-09-04T14:47:43.066118Z",
"structure_string": "U4 Ag8 P8 H8 C4 O32\n1.0\n-8.108905 0.000000 0.799052\n-0.091531 0.000000 -8.309424\n0.000000 -12.764558 0.000000\nU Ag P H C O\n4 8 8 8 4 32\ndirect\n0.688525 0.889404 0.835011 U\n0.188525 0.389404 0.664989 U\n0.311475 0.110596 0.164989 U\n0.811475 0.610596 0.335011 U\n0.839702 0.005581 0.566116 Ag\n0.339702 0.505581 0.933884 Ag\n0.160298 0.994419 0.433884 Ag\n0.660298 0.494419 0.066116 Ag\n0.539139 0.307066 0.485027 Ag\n0.039139 0.807066 0.014973 Ag\n0.460861 0.692934 0.514973 Ag\n0.960861 0.192934 0.985027 Ag\n0.833334 0.607528 0.625014 P\n0.333334 0.107528 0.874986 P\n0.166666 0.392472 0.374986 P\n0.666666 0.892472 0.125014 P\n0.872983 0.505709 0.844667 P\n0.372983 0.005709 0.655333 P\n0.127017 0.494291 0.155333 P\n0.627017 0.994291 0.344667 P\n0.759807 0.344951 0.702596 H\n0.259807 0.844951 0.797404 H\n0.240193 0.655049 0.297404 H\n0.740193 0.155049 0.202596 H\n0.621495 0.489402 0.741579 H\n0.121495 0.989402 0.758421 H\n0.378505 0.510598 0.258421 H\n0.878505 0.010598 0.241579 H\n0.750986 0.470942 0.726258 C\n0.250986 0.970942 0.773742 C\n0.249014 0.529058 0.273742 C\n0.749014 0.029058 0.226258 C\n0.858106 0.046724 0.817268 O\n0.358106 0.546724 0.682732 O\n0.141894 0.953276 0.182732 O\n0.641894 0.453276 0.317268 O\n0.524864 0.728857 0.861390 O\n0.024864 0.228857 0.638610 O\n0.475136 0.271143 0.138610 O\n0.975136 0.771143 0.361390 O\n0.809661 0.778322 0.667186 O\n0.309661 0.278322 0.832814 O\n0.190339 0.221678 0.332814 O\n0.690339 0.721678 0.167186 O\n0.015854 0.576193 0.610726 O\n0.515854 0.076193 0.889274 O\n0.984146 0.423807 0.389274 O\n0.484146 0.923807 0.110726 O\n0.737324 0.574259 0.520615 O\n0.237324 0.074259 0.979385 O\n0.262676 0.425741 0.479385 O\n0.762676 0.925741 0.020615 O\n0.049804 0.466690 0.816097 O\n0.549804 0.966690 0.683903 O\n0.950196 0.533310 0.183903 O\n0.450196 0.033310 0.316097 O\n0.799037 0.394937 0.932069 O\n0.299037 0.894937 0.567931 O\n0.200963 0.605063 0.067931 O\n0.700963 0.105063 0.432069 O\n0.869487 0.687481 0.873927 O\n0.369487 0.187480 0.626073 O\n0.130513 0.312520 0.126073 O\n0.630513 0.812519 0.373927 O\n",
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"formula_full": "U4 Ag8 P8 H8 C4 O32",
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},
{
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},
{
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{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
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}
]
}